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; 3.75 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 1.7-4.6 1789=86, 2.1/1928=72...(17) QD2 LEU 73 - H LEU 373 far 0 100 0 - 10.0-29.0 Violated in 13 structures by 0.23 A. Peak 108 from n15no.peaks (9.93, 9.93, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 48 + HE ARG 48 OK 100 100 - 100 Peak 109 from n15no.peaks (9.03, 9.00, 116.95 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 110 from n15no.peaks (8.64, 8.63, 113.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HE ARG 44 + HE ARG 44 OK 99 99 - 100 Peak 111 from n15no.peaks (3.81, 7.39, 119.79 ppm; 4.12 A): 1 out of 9 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.6 3.5=100 HA LEU 62 - H GLU 67 far 9 60 15 - 5.0-6.5 HA GLU 81 - H GLU 67 far 2 76 3 - 5.3-17.5 HD3 PRO 112 - H GLU 67 far 0 100 0 - 6.2-14.4 HA GLU 113 - H GLU 67 far 0 96 0 - 7.3-11.7 HA LYS 80 - H GLU 67 far 0 83 0 - 7.5-17.3 HA GLU 113 - H GLU 367 far 0 96 0 - 9.2-56.1 HA2 GLY 110 - H GLU 367 far 0 98 0 - 9.3-62.6 HD3 PRO 112 - H GLU 367 far 0 100 0 - 10.0-55.5 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 2.9=100 HA PRO 109 - H VAL 104 far 0 72 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.86: H ARG 44 + H ALA 43 OK 86 92 100 94 2.2-2.9 1655/697=54, 123=49...(9) 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 3 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.5-2.8 124=91, 4.6/710=40...(13) H LEU 62 - H GLU 54 far 0 81 0 - 8.1-11.4 H LEU 45 - H ARG 344 far 0 93 0 - 8.9-40.8 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 98 99 100 99 2.2-2.9 121=91, 3.1/1655=53...(8) H ALA 42 + H ARG 44 OK 87 97 100 90 2.4-4.7 579=50, 3.6/128=42...(8) HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.4-16.6 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.5-2.8 122=78, 715/4.6=37...(13) H ARG 44 - H LEU 345 far 0 98 0 - 8.9-40.8 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 4 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.3-3.0 126=98, 664/684=47...(15) H ARG 46 - H LEU 345 far 0 99 0 - 6.1-37.0 H LEU 87 - H LEU 45 far 0 87 0 - 8.8-29.4 H LEU 87 - H LEU 345 far 0 87 0 - 9.3-49.0 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 2 assignments used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 100 2.3-3.0 125=86, 684/664=43...(15) H LEU 45 - H ARG 346 far 0 100 0 - 6.1-37.0 Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.88: H ARG 44 + H ARG 46 OK 88 92 100 95 3.9-4.9 3.0/663=58, 4.7/126=55...(8) H ARG 44 - H ARG 346 far 0 92 0 - 7.0-38.8 Violated in 10 structures by 0.08 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.87: HA GLU 41 + H ARG 44 OK 87 99 98 90 3.1-4.1 130/124=44, 3.6/579=42...(6) HA LEU 87 - H ARG 44 far 0 78 0 - 7.3-29.6 HA LEU 87 - H ARG 344 far 0 78 0 - 7.9-48.6 HA ALA 95 - H GLU 54 far 0 53 0 - 8.4-23.3 Violated in 4 structures by 0.01 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.63: HA GLU 41 + H ALA 43 OK 63 92 100 69 3.5-4.6 160/121=69 HA LEU 87 - H ALA 43 far 0 93 0 - 9.6-31.3 HA LEU 87 - H ALA 343 far 0 93 0 - 9.9-46.4 Violated in 1 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.62: HA GLU 41 + H LEU 45 OK 62 100 98 63 3.7-5.9 160/124=63 HA LEU 87 - H LEU 45 far 0 65 0 - 7.2-31.5 HA LEU 87 - H LEU 345 far 0 65 0 - 8.5-46.7 Violated in 19 structures by 0.81 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 2.4-4.0 4.5=84, 2.7/674=76...(8) QD PHE 47 - H PHE 347 far 0 99 0 - 10.0-25.9 Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.3-2.9 136=91, 4.6/674=39...(6) 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 9 assignments used, quality = 0.95: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 74 80 100 92 3.7-4.9 3.6/121=56, 3.0/579=54...(8) HA LEU 96 - H GLU 54 far 0 95 0 - 5.5-19.3 HA2 GLY 39 - H ARG 44 far 0 78 0 - 6.4-8.7 HA LEU 96 - H GLU 354 far 0 95 0 - 6.7-56.1 HA LEU 68 - H ARG 44 far 0 72 0 - 6.7-13.0 HA ALA 43 - H ARG 344 far 0 80 0 - 7.5-39.9 HA GLU 90 - H ARG 44 far 0 69 0 - 9.0-28.5 HA LEU 68 - H ARG 344 far 0 72 0 - 9.3-41.8 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.94: H CYS 49 + H ARG 48 OK 94 96 100 98 2.4-2.7 138=96, 4.6/747=37...(4) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.3-2.9 132=99, 674/4.6=41...(6) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 2.1-3.9 4.7=91, 101/3.6=73...(12) Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.89: H ARG 48 + H CYS 49 OK 89 100 100 89 2.4-2.7 135=77, 747/4.6=31...(4) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.2-2.7 141=100, 3.0/756=34...(9) HE22 GLN 64 - H CYS 49 far 0 78 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.5-4.6 143=94, 796/3.0=83...(8) H GLU 90 - H PHE 350 far 0 76 0 - 9.5-49.2 Violated in 20 structures by 0.45 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.2-2.7 139=98, 756/3.0=34...(9) Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 2.0-3.5 75=92, 81/796=71...(11) HD2 HIS 51 + H HIS 51 OK 97 100 100 97 2.5-4.1 320=71, 4.0/784=50...(7) QE PHE 92 - H HIS 51 far 0 92 0 - 8.1-16.2 QE PHE 92 - H HIS 351 far 0 92 0 - 8.5-30.5 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.5-4.6 140=100, 3.0/796=84...(8) HE22 GLN 64 - H HIS 51 far 4 78 5 - 4.9-9.9 QD PHE 92 - H HIS 51 far 0 71 0 - 6.6-17.9 QD PHE 92 - H HIS 351 far 0 71 0 - 7.2-30.2 Violated in 20 structures by 0.37 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.1-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.1-4.5 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 7.9-8.9 H ALA 63 - H TYR 52 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 4.0-4.2 2.3/791=87, 62=81...(9) Violated in 14 structures by 0.02 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.8-2.3 41/2073=83, 4.8=75...(12) Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.92: HA HIS 51 + H TYR 52 OK 92 100 100 92 2.1-2.2 3.6=70, 3.0/790=39...(5) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 3 out of 4 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 98 100 100 98 4.5-6.1 4.0/790=67, 4.0/2054=60...(6) QD PHE 50 + H TYR 52 OK 91 92 100 99 3.1-4.6 278/1727=74, 75/4.6=55...(9) QE PHE 92 + H TYR 52 OK 56 97 73 80 5.3-15.7 160/1727=63, 109/6.5=33 QE PHE 92 - H TYR 352 far 0 97 0 - 6.3-33.4 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 2 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 2.4-2.7 154=96, 1707/3.0=64...(9) H HIS 51 - H ALA 55 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.4-2.7 153=100, 3.0/1707=65...(9) Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 4 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 95 100 100 95 3.4-3.5 3.6=61, 2.1/1707=50...(8) HB THR 56 + H THR 56 OK 94 97 100 97 2.4-3.2 110/3.0=57, 4.0=45...(13) HA THR 56 + H THR 56 OK 65 65 100 100 2.8-2.9 3.0=100 HA ALA 55 - H THR 356 far 0 100 0 - 8.4-58.0 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 3 out of 5 assignments used, quality = 0.96: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.8 3.0=100 HA GLU 53 + H ALA 55 OK 49 60 100 82 3.4-3.9 3.0/810=33, 3905=29...(7) HB THR 56 + H ALA 55 OK 35 63 68 82 4.5-5.7 2.1/812=40, 4.0/153=34...(7) HA THR 56 - H ALA 55 far 0 98 0 - 4.9-5.3 HA ALA 55 - H ALA 355 far 0 89 0 - 9.3-60.0 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 5 92 5 - 3.6-55.9 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + H GLY 57 OK 97 100 100 97 4.6-5.4 2.9/2185=63, 4.6/825=49...(10) H GLU 53 + H GLY 57 OK 81 98 100 83 4.2-5.7 4.5/823=36, 2120/4.7=29...(7) H GLU 54 - H GLY 357 far 0 100 0 - 9.1-56.7 Violated in 1 structures by 0.02 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 98 89 3.1-4.1 3.6/579=44, 130/124=40...(6) HA LEU 87 - H ARG 44 far 0 60 0 - 7.3-29.6 HA LEU 87 - H ARG 344 far 0 60 0 - 7.9-48.6 HA ALA 95 - H GLU 54 far 0 76 0 - 8.4-23.3 Violated in 10 structures by 0.10 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 4.4-5.4 877/3.0=82, 173/162=69...(16) H LEU 62 - H GLN 359 far 0 97 0 - 6.8-53.5 H GLN 64 - H GLN 59 far 0 100 0 - 7.0-8.7 Violated in 11 structures by 0.17 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.95: H ALA 61 + H GLN 59 OK 95 98 100 97 3.9-4.7 172/4.6=53, 872/3.6=51...(9) H ALA 61 - H GLN 359 far 0 98 0 - 6.8-53.7 H ARG 123 - H GLN 59 far 0 99 0 - 8.9-11.2 Violated in 12 structures by 0.12 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.99: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.5-3.4 829/835=77, 1.7/164=77...(17) H GLY 57 + H GLN 59 OK 47 97 50 98 5.3-6.4 2.9/170=66, 4.8/832=53...(6) HE21 GLN 64 - H GLN 59 far 0 71 0 - 6.8-12.1 H GLY 57 - H GLN 359 far 0 97 0 - 6.8-54.0 H LEU 122 - H GLN 59 far 0 87 0 - 8.8-10.7 HE21 GLN 59 - H GLN 359 far 0 98 0 - 9.2-57.2 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.2-4.6 3.5/835=78, 4.0/837=77...(20) QD PHE 92 - H GLN 59 far 2 99 3 - 6.0-7.2 QD PHE 92 - H GLN 359 far 0 99 0 - 8.9-38.5 HE22 GLN 59 - H GLN 359 far 0 97 0 - 9.1-58.1 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 2 out of 5 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 1.5-3.4 835/829=70, 164/1.7=66...(17) H ALA 116 + HE21 GLN 59 OK 33 97 35 98 4.5-8.8 3.0/850=69, ~856=42...(12) H GLN 101 - HE21 GLN 59 far 0 100 0 - 8.8-13.5 H GLY 127 - HE21 GLN 59 far 0 100 0 - 8.8-18.9 H GLN 59 - HE21 GLN 359 far 0 100 0 - 9.2-57.2 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H GLY 57 - HE22 GLN 59 far 0 100 0 - 4.3-10.4 H LEU 122 - HE22 GLN 59 far 0 71 0 - 6.6-11.0 H GLY 57 - HE22 GLN 359 far 0 100 0 - 8.6-54.9 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 10.0-14.1 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 5 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.2-4.6 164=82, 835/828=72...(20) H ALA 116 + HE22 GLN 59 OK 50 97 53 99 4.2-8.0 3.0/856=67, ~850=49...(16) H GLY 127 - HE22 GLN 59 far 0 100 0 - 7.3-19.2 H GLN 59 - HE22 GLN 359 far 0 100 0 - 9.1-58.1 H GLN 101 - HE22 GLN 59 far 0 100 0 - 9.5-13.6 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 3 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 5.4-8.4 H LEU 96 - HE21 GLN 59 far 0 100 0 - 8.3-13.2 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.4-3.6 3.6=100 HA PRO 58 - H GLN 359 far 5 100 5 - 4.4-54.4 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.89: HA3 GLY 57 + H GLN 59 OK 89 92 100 97 3.0-5.3 3.7/832=66, 3.7/834=62...(6) HA3 GLY 57 - H GLN 359 far 0 92 0 - 7.0-55.2 HA PRO 126 - H GLN 59 far 0 100 0 - 9.5-19.1 Violated in 7 structures by 0.10 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 3.6-4.4 175=93, 177/172=76...(14) H GLN 64 - H GLU 60 far 4 78 5 - 5.4-6.8 H LEU 62 - H GLU 360 far 0 95 0 - 8.6-52.9 Violated in 2 structures by 0.01 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.5-2.9 174=87, 2252/862=36...(11) H ALA 61 - H GLU 360 far 0 99 0 - 8.3-53.3 H ARG 123 - H GLU 60 far 0 99 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.2-3.0 177=100, 882/892=54...(15) H GLN 64 - H ALA 61 far 0 100 0 - 4.8-5.4 H LEU 62 - H ALA 361 far 0 100 0 - 8.5-50.5 H LEU 93 - H ALA 61 far 0 98 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.5-2.9 172=99, 1671/892=39...(11) H GLU 60 - H ALA 361 far 0 100 0 - 8.3-53.3 Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 3.6-4.4 171=77, 172/177=72...(14) H GLU 60 - H LEU 362 far 0 98 0 - 8.6-52.9 H CYS 69 - H LEU 62 far 0 100 0 - 9.8-11.0 Violated in 3 structures by 0.05 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 7 assignments used, quality = 0.99: H ALA 63 + H LEU 62 OK 99 100 100 99 2.1-2.9 179=51, 178/177=45...(18) H ALA 117 - H LEU 62 far 0 60 0 - 6.7-9.3 H THR 56 - H LEU 62 far 0 92 0 - 7.4-9.7 H HIS 51 - H LEU 62 far 0 99 0 - 9.1-10.9 H ALA 63 - H LEU 362 far 0 100 0 - 9.5-51.5 H ALA 117 - H LEU 362 far 0 60 0 - 9.7-60.0 H GLU 90 - H LEU 62 far 0 90 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.2-3.0 173=84, 892/882=49...(15) H ALA 61 - H LEU 362 far 0 100 0 - 8.5-50.5 H GLY 94 - H LEU 62 far 0 92 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.77: H ALA 61 + H ALA 63 OK 77 99 100 78 3.5-4.7 177/176=51, 3.5/389=42...(6) H ALA 61 - H ALA 363 far 0 99 0 - 9.9-51.4 Violated in 20 structures by 1.04 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 98 100 100 98 2.1-2.9 176=72, 177/178=35...(18) H GLN 64 + H ALA 63 OK 93 99 100 94 2.8-3.0 180=69, 911/900=43...(14) H LEU 62 - H ALA 363 far 0 100 0 - 9.5-51.5 H LEU 93 - H ALA 63 far 0 97 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 4 assignments used, quality = 0.93: H ALA 63 + H GLN 64 OK 93 99 100 95 2.8-3.0 900/911=54, 179=48...(14) H ALA 117 - H GLN 64 far 0 73 0 - 7.1-13.1 H HIS 51 - H GLN 64 far 0 97 0 - 8.2-10.2 H THR 56 - H GLN 64 far 0 83 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.90: H LEU 65 + H GLN 64 OK 81 83 100 97 2.1-2.9 201=41, 931/909=35...(19) H ARG 66 + H GLN 64 OK 49 65 100 74 3.9-4.7 2319/3.6=28, 208=21...(10) 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 3 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 H PHE 50 - HE21 GLN 64 far 0 68 0 - 8.3-12.0 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 64 far 0 95 0 - 10.0-22.3 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.29: HB THR 56 + HE22 GLN 64 OK 29 97 30 98 4.0-10.5 2.1/1770=72, ~1772=61...(8) HA THR 56 - HE22 GLN 64 far 7 65 10 - 5.1-11.8 HA ALA 55 - HE22 GLN 64 far 0 100 0 - 8.6-15.9 Violated in 19 structures by 2.43 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 2 out of 3 assignments used, quality = 0.63: HA ALA 61 + HE21 GLN 64 OK 50 63 83 96 1.8-7.2 2349/3.4=61, 2329/912=54...(9) HB THR 56 + HE21 GLN 64 OK 27 100 28 100 4.5-10.8 184/1.7=76, 2.1/919=70...(9) HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.8-16.1 Violated in 10 structures by 0.61 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 2 out of 5 assignments used, quality = 0.93: QD PHE 92 + H LEU 62 OK 91 96 95 100 3.6-9.6 2.2/187=71, 147/888=65...(14) HE22 GLN 59 + H LEU 62 OK 28 90 33 97 4.1-7.5 867/877=50, 4.0/2214=47...(9) QD PHE 92 - H LEU 362 far 5 96 5 - 4.3-36.7 HE22 GLN 59 - H LEU 362 far 0 90 0 - 6.9-54.9 H LEU 96 - H LEU 62 far 0 100 0 - 8.6-15.2 Violated in 4 structures by 0.11 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 92 + H LEU 62 OK 94 99 95 100 3.6-8.1 158/882=80, 166/888=67...(16) QE PHE 92 - H LEU 362 far 5 99 5 - 3.9-37.2 HD2 HIS 51 - H LEU 62 far 0 83 0 - 9.6-12.6 Violated in 7 structures by 0.22 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.4-4.9 907/3.4=77, 908/3.4=76...(18) H LEU 62 - HE21 GLN 64 poor 19 97 20 - 3.2-8.5 Violated in 3 structures by 0.05 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.5-17.7 H ALA 42 - HE22 GLN 71 far 0 100 0 - 8.5-19.2 H ALA 43 - HE22 GLN 371 far 0 96 0 - 9.3-39.1 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 75 - HE22 GLN 71 far 0 92 0 - 7.5-12.4 Violated in 20 structures by 4.99 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 far 1 57 3 - 4.9-17.2 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 7.0-13.6 Violated in 20 structures by 3.13 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.6-2.9 225=99, 2341/275=48...(10) QE PHE 47 - H GLN 71 far 0 87 0 - 6.0-7.9 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 6.3-10.9 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.93: H CYS 69 + H ARG 70 OK 93 96 100 97 2.2-2.9 198=84, 986/2544=34...(9) H LEU 65 - H ARG 70 far 0 63 0 - 6.9-8.3 H GLY 39 - H ARG 370 far 0 78 0 - 9.2-41.2 H GLY 39 - H ARG 70 far 0 78 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 2 out of 5 assignments used, quality = 0.99: H GLU 67 + H ARG 70 OK 92 99 100 92 4.3-4.9 3.0/196=65, 199/194=27...(9) QE PHE 47 + H ARG 70 OK 85 95 93 98 4.4-6.0 2.2/97=63, 91/194=51...(11) HZ2 TRP 72 - H ARG 70 far 0 89 0 - 5.9-10.7 HH2 TRP 72 - H ARG 70 far 0 90 0 - 6.3-10.2 HH2 TRP 72 - H ARG 370 far 0 90 0 - 9.2-51.8 Violated in 11 structures by 0.07 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.88: HA GLU 67 + H ARG 70 OK 88 97 100 90 3.0-4.7 2481/4.6=38, 3.0/195=30...(8) HA GLU 76 - H ARG 70 far 0 98 0 - 8.6-13.2 HA LEU 118 - H ARG 70 far 0 97 0 - 9.6-23.0 HA LEU 86 - H ARG 70 far 0 96 0 - 9.6-19.6 Violated in 2 structures by 0.07 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.93: H ARG 70 + H CYS 69 OK 93 95 100 98 2.2-2.9 194=90, 4.6/986=38...(9) H LEU 73 - H CYS 69 far 0 89 0 - 5.8-7.0 H GLU 41 - H CYS 69 far 0 96 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.99: QE PHE 47 + H CYS 69 OK 94 95 100 99 1.9-4.2 91=70, 2.2/200=60...(13) H GLU 67 + H CYS 69 OK 86 99 100 86 3.7-4.8 217/959=50, 956/2535=30...(8) HZ2 TRP 72 - H CYS 69 far 2 89 3 - 4.7-10.3 HH2 TRP 72 - H CYS 69 far 0 90 0 - 5.8-10.6 HH2 TRP 72 - H CYS 369 far 0 90 0 - 7.5-50.2 HZ2 TRP 72 - H CYS 369 far 0 89 0 - 7.8-51.2 Violated in 1 structures by 0.01 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.2-4.1 2.2/91=72, 96=60...(12) Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: H GLN 64 + H LEU 65 OK 99 100 100 99 2.1-2.9 181=51, 909/931=45...(18) H LEU 62 + H LEU 65 OK 82 93 93 95 4.2-5.1 3.0/203=31, 3.6/207=30...(15) H LEU 93 - H LEU 65 far 0 100 0 - 7.8-16.4 H LEU 93 - H LEU 365 far 0 100 0 - 8.3-52.5 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 6 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.7-4.5 3.0/934=71, 180/4.6=59...(10) H HIS 51 - H LEU 65 far 0 89 0 - 6.8-9.5 H ALA 117 - H LEU 65 far 0 87 0 - 7.7-13.0 H GLU 90 - H LEU 65 far 0 100 0 - 8.9-20.3 H THR 56 - H LEU 65 far 0 68 0 - 9.5-12.1 H GLU 90 - H LEU 365 far 0 100 0 - 10.0-53.7 Violated in 1 structures by 0.02 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.94: HA LEU 62 + H LEU 65 OK 91 92 100 99 2.8-3.6 3.6/202=44, 2368/936=39...(13) HA ARG 66 + H LEU 65 OK 39 100 63 62 5.2-5.6 2356/930=21, 2369/937=20...(6) HD3 PRO 112 - H LEU 65 far 0 97 0 - 6.0-16.3 HA GLU 113 - H LEU 65 far 0 100 0 - 6.8-10.3 HA GLU 113 - H LEU 365 far 0 100 0 - 8.3-55.1 HD3 PRO 112 - H LEU 365 far 0 97 0 - 9.0-54.5 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 8 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.4-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 92 97 100 95 3.9-5.0 2.1/934=67, 2.9/202=50...(6) HA TYR 52 - H LEU 65 far 0 97 0 - 6.6-8.2 HD2 PRO 112 - H LEU 65 far 0 81 0 - 6.8-15.1 HA PHE 50 - H LEU 65 far 0 60 0 - 7.1-9.1 HA GLU 114 - H LEU 365 far 0 71 0 - 7.9-59.8 HD2 PRO 112 - H LEU 365 far 0 81 0 - 9.2-55.5 HA GLU 114 - H LEU 65 far 0 71 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 6.9-16.8 HA ALA 116 - H LEU 65 far 0 100 0 - 8.7-10.9 HA LEU 89 - H LEU 365 far 0 97 0 - 8.9-54.6 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.90: HA ALA 61 + H LEU 65 OK 90 90 100 100 3.8-5.4 3665=80, 2330/931=62...(8) HB THR 56 - H LEU 65 far 0 97 0 - 6.3-10.9 HB2 SER 111 - H LEU 65 far 0 98 0 - 7.9-15.2 HB2 SER 111 - H LEU 365 far 0 98 0 - 9.6-56.8 Violated in 6 structures by 0.10 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.96: H GLN 64 + H ARG 66 OK 94 100 100 94 3.9-4.7 3.6/2319=55, 181/4.6=34...(11) H LEU 62 + H ARG 66 OK 34 93 38 96 5.0-6.4 876/2319=45, 886/945=43...(12) H LEU 93 - H ARG 366 far 0 100 0 - 8.1-54.7 H LEU 93 - H ARG 66 far 0 100 0 - 8.3-15.2 Violated in 5 structures by 0.03 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.4-2.9 210=96, 952/941=53...(15) QE PHE 47 + H ARG 66 OK 45 83 63 87 3.6-6.0 316/944=28, 315/943=26...(13) HH2 TRP 72 - H ARG 66 far 0 98 0 - 9.1-14.6 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + H GLU 67 OK 97 99 100 98 2.4-2.9 209=68, 941/952=54...(15) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 75 92 98 84 2.5-4.6 203/4.6=20, 2368/946=19...(15) HD3 PRO 112 - H ARG 66 far 7 97 8 - 4.1-14.6 HA GLU 113 - H ARG 66 far 0 100 0 - 6.2-9.4 HA GLU 113 - H ARG 366 far 0 100 0 - 7.6-57.2 HD3 PRO 112 - H ARG 366 far 0 97 0 - 7.8-56.7 HA LYS 80 - H ARG 66 far 0 99 0 - 8.1-17.9 HA2 GLY 110 - H ARG 366 far 0 76 0 - 9.5-63.9 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.5-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 6.4-15.3 HA GLN 59 - H ARG 66 far 0 73 0 - 6.8-9.1 HA LEU 89 - H ARG 366 far 0 100 0 - 7.9-56.8 HA GLN 82 - H ARG 66 far 0 81 0 - 8.6-21.0 HA ALA 116 - H ARG 66 far 0 99 0 - 9.5-11.4 HA ALA 115 - H ARG 66 far 0 100 0 - 9.9-13.4 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 8 assignments used, quality = 0.97: HA ALA 63 + H ARG 66 OK 94 100 100 94 3.3-4.8 2319=66, 3.6/208=30...(9) HA GLN 64 + H ARG 66 OK 57 90 95 66 3.9-5.1 2.9/208=34, 214/210=27...(6) HD2 PRO 112 - H ARG 66 far 3 60 5 - 4.2-13.3 HA GLU 114 - H ARG 366 far 0 89 0 - 6.1-61.9 HA GLU 114 - H ARG 66 far 0 89 0 - 7.4-13.4 HD2 PRO 112 - H ARG 366 far 0 60 0 - 7.7-57.7 HA TYR 52 - H ARG 66 far 0 100 0 - 8.4-11.0 HA ARG 74 - H ARG 66 far 0 63 0 - 8.5-12.7 Violated in 14 structures by 0.18 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.94: HA GLN 64 + H GLU 67 OK 83 99 100 84 3.1-4.3 2454/950=38...(10) HA ALA 63 + H GLU 67 OK 67 97 90 77 2.7-5.5 2319/210=42, 2422/949=20...(8) HA GLU 114 - H GLU 367 far 0 71 0 - 5.8-60.8 HD2 PRO 112 - H GLU 67 far 0 81 0 - 5.8-13.2 HA GLU 114 - H GLU 67 far 0 71 0 - 6.7-15.9 HA ARG 74 - H GLU 67 far 0 83 0 - 7.5-11.4 HA PHE 50 - H GLU 67 far 0 60 0 - 9.4-12.0 HD2 PRO 112 - H GLU 367 far 0 81 0 - 9.7-56.6 Violated in 2 structures by 0.01 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.7-2.9 3.0=100 HA LEU 118 - H GLU 67 far 0 100 0 - 6.4-20.5 HA GLU 60 - H GLU 67 far 0 63 0 - 7.5-9.7 HA GLU 76 - H GLU 67 far 0 100 0 - 9.3-16.3 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 = 0.82: H LEU 68 + H GLU 67 OK 82 85 100 96 2.0-2.8 963=61, 973/3.3=47...(11) H ALA 116 - H GLU 67 far 0 68 0 - 8.3-13.3 H LEU 89 - H GLU 67 far 0 73 0 - 8.5-16.6 H LEU 89 - H GLU 367 far 0 73 0 - 9.6-55.3 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 3 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.9 3.0=100 HB2 PHE 92 - H CYS 69 far 0 73 0 - 8.7-17.5 HB2 PHE 92 - H CYS 369 far 0 73 0 - 9.5-52.1 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.8 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 4.9-8.1 QA GLY 121 - H GLN 71 far 0 92 0 - 9.3-25.0 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.88: HA GLU 67 + H GLN 71 OK 88 89 100 99 3.7-4.6 2481=79, 2.5/2253=67...(7) HA3 GLY 39 - H GLN 71 far 0 90 0 - 8.1-22.2 HA3 GLY 39 - H GLN 371 far 0 90 0 - 8.9-40.5 HA LEU 118 - H GLN 71 far 0 100 0 - 9.1-25.6 Violated in 6 structures by 0.03 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 2 out of 4 assignments used, quality = 0.96: H ARG 70 + H GLN 71 OK 86 95 100 91 2.7-3.0 3.4/276=49, 4.6=42...(10) H LEU 73 + H GLN 71 OK 70 89 100 79 3.8-4.3 315/225=42, 319/3.5=30...(7) H GLU 41 - H GLN 71 far 0 96 0 - 8.4-19.4 H GLU 41 - H GLN 371 far 0 96 0 - 9.8-43.2 Violated in 0 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.2-2.8 224=100, 3453/3.4=57...(12) H ARG 103 - H GLU 99 far 0 98 0 - 5.6-6.9 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.97: H GLU 99 + H ILE 100 OK 97 100 100 97 2.2-2.8 223=74, 3.4/3453=47...(11) H GLU 99 - H ARG 103 far 0 99 0 - 5.6-6.9 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.6-2.9 193=94, 275/2341=46...(10) Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 3 out of 10 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 89 93 100 95 1.7-2.4 315=66, 750/228=30...(13) H VAL 104 + H ARG 103 OK 85 88 100 97 2.1-2.6 486=70, 3569/3.9=26...(19) H ARG 70 + H TRP 72 OK 45 90 93 54 3.8-4.6 3.6/247=28, 4.6/225=24...(5) H VAL 104 - H ILE 100 far 0 83 0 - 5.0-6.0 H GLU 41 - H TRP 72 far 0 92 0 - 6.1-18.2 H GLU 41 - H TRP 372 far 0 92 0 - 8.1-43.8 H ARG 124 - H ILE 100 far 0 60 0 - 8.6-10.6 H GLY 121 - H ARG 103 far 0 88 0 - 9.5-10.8 H GLY 121 - H ILE 100 far 0 83 0 - 9.6-10.9 H ARG 124 - H ARG 103 far 0 65 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 99 2.3-3.7 1.8/229=74, 2640=69...(11) HD3 ARG 78 - H TRP 72 far 0 100 0 - 7.2-16.7 HB2 ASP 37 - H TRP 72 far 0 71 0 - 7.8-24.4 QB TYR 52 - H ILE 100 far 0 75 0 - 8.0-20.8 HB2 ASP 37 - H TRP 372 far 0 71 0 - 8.7-37.2 QB TYR 52 - H ILE 400 far 0 75 0 - 8.9-40.0 Violated in 3 structures by 0.03 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.96: HB2 TRP 72 + H TRP 72 OK 96 100 100 97 2.4-3.9 1.8/228=69, 2645=58...(8) QD ARG 123 - H ILE 100 far 2 90 3 - 4.6-7.7 QD ARG 123 - H ARG 103 far 0 94 0 - 7.7-9.9 Violated in 17 structures by 0.25 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 2 out of 6 assignments used, quality = 0.98: H ALA 102 + H ARG 103 OK 89 98 100 90 2.4-2.9 3.0/242=42, 458=41...(16) H ALA 102 + H ILE 100 OK 87 96 100 91 3.5-4.4 458=41, 457/4.6=24...(16) H GLY 106 - H ARG 103 far 12 99 13 - 4.4-5.5 H LEU 84 - H TRP 72 far 0 63 0 - 7.3-20.4 H LEU 84 - H TRP 372 far 0 63 0 - 8.0-55.0 H GLY 106 - H ILE 100 far 0 97 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 2 out of 5 assignments used, quality = 0.98: H GLN 101 + H ILE 100 OK 91 95 100 96 2.2-2.6 454=44, 474/3.0=26...(19) H GLN 101 + H ARG 103 OK 79 92 98 89 4.0-4.3 454=40, 1793/3.7=24...(18) H LEU 68 - H TRP 72 far 0 90 0 - 6.6-7.8 H GLY 127 - H ARG 103 far 0 79 0 - 7.9-17.7 H GLY 127 - H ILE 100 far 0 83 0 - 8.4-16.9 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 7 out of 22 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 96 98 100 98 1.5-3.7 4.1=37, 2.1/235=35...(32) QD1 ILE 100 + H ILE 100 OK 93 97 98 98 1.6-4.1 2732/3.0=37, 2.1/237=35...(27) QQG VAL 104 + H ARG 103 OK 75 81 98 94 3.1-4.4 3.3/486=39, 1.9/241=33...(23) QD1 LEU 122 + H ARG 103 OK 55 75 100 73 3.1-4.0 3559/2.9=13, 726/486=13...(22) QD2 LEU 122 + H ARG 103 OK 31 73 68 64 3.5-5.4 2.1/3994=14, 4008/5.4=12...(15) QG2 ILE 100 + H ARG 103 OK 28 96 35 83 3.9-5.5 1676/486=21, 3.2/238=20...(21) ?HB3 LEU 73 + H TRP 72 OK 23 89 63 42 3.8-5.6 1004/291=22, 224/6.0=21 QD2 LEU 122 - H ILE 100 poor 18 76 48 49 4.0-6.6 2.1/3994=12, ~4005=10...(11) QD1 LEU 122 - H ILE 100 far 14 78 18 - 4.4-5.5 QD1 ILE 100 - H ARG 103 far 7 94 8 - 3.9-6.1 QG2 VAL 77 - H TRP 72 far 4 89 5 - 4.3-13.5 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.4-7.4 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.7-5.9 QD2 LEU 118 - H ARG 103 far 0 70 0 - 5.3-9.5 QG1 VAL 77 - H TRP 72 far 0 83 0 - 5.7-14.0 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.8-9.0 QD2 LEU 86 - H TRP 72 far 0 90 0 - 5.9-18.1 QD2 LEU 118 - H ILE 100 far 0 73 0 - 6.7-11.1 QD2 LEU 86 - H TRP 372 far 0 90 0 - 7.0-30.1 QG1 VAL 88 - H TRP 72 far 0 77 0 - 7.4-17.2 QG1 VAL 88 - H TRP 372 far 0 77 0 - 8.2-28.0 QD2 LEU 118 - H TRP 72 far 0 60 0 - 8.3-20.6 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 3.5-4.0 1.8/3492=51, 424/3.0=50...(22) HG13 ILE 100 + H ARG 103 OK 49 98 58 86 4.0-6.1 3490=27, 424/238=23...(15) HG3 LYS 80 - H TRP 72 far 0 89 0 - 9.0-17.5 Violated in 20 structures by 0.18 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 96 + H ILE 100 OK 92 92 100 100 4.8-5.8 1609/4.1=69, 2.1/284=48...(15) QD1 LEU 96 + H ARG 103 OK 88 89 100 100 4.9-5.8 725/486=64, 1220/495=46...(17) Violated in 19 structures by 0.38 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 15 assignments used, quality = 0.99: HB ILE 100 + H ILE 100 OK 96 100 100 96 2.3-3.7 4.1=34, 3.0/3492=26...(24) HG2 ARG 103 + H ARG 103 OK 75 87 93 93 1.9-4.6 1.8/3562=38, 3.0/3566=33...(15) HG2 ARG 103 - H ILE 100 far 2 90 3 - 4.1-7.3 HB ILE 100 - H ARG 103 far 0 99 0 - 4.7-5.4 HG2 ARG 123 - H ILE 100 far 0 100 0 - 4.7-8.6 HB3 ARG 74 - H TRP 72 far 0 71 0 - 5.1-8.1 HB3 GLU 41 - H TRP 72 far 0 67 0 - 5.5-18.3 HG LEU 87 - H TRP 72 far 0 87 0 - 5.5-26.4 HG LEU 84 - H TRP 72 far 0 90 0 - 5.9-19.5 HG LEU 87 - H TRP 372 far 0 87 0 - 6.2-50.8 HG LEU 86 - H TRP 372 far 0 84 0 - 6.2-54.5 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.5-9.9 HG LEU 86 - H TRP 72 far 0 84 0 - 8.0-23.4 HG LEU 84 - H TRP 372 far 0 90 0 - 8.1-54.6 HG3 PRO 112 - H TRP 72 far 0 89 0 - 8.8-19.6 Violated in 7 structures by 0.14 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 3 out of 9 assignments used, quality = 0.99: HG12 ILE 100 + H ILE 100 OK 99 100 100 99 2.3-4.5 3492=46, 1.8/233=40...(22) QG ARG 74 + H TRP 72 OK 30 89 60 56 3.8-6.3 286/193=26, 1265/2671=25 QB ALA 43 + H TRP 72 OK 29 51 75 76 3.0-11.2 1652=35, 1632/2.9=30...(6) ?HB3 LEU 73 - H TRP 72 lone 2 41 83 6 3.8-5.6 286/193=5, 1265/2671=1 QB ALA 43 - H TRP 372 far 1 51 3 - 4.6-20.3 HG12 ILE 100 - H ARG 103 far 0 98 0 - 4.9-6.5 HB3 LEU 122 - H ARG 103 far 0 93 0 - 5.0-6.7 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.1-7.9 QG ARG 66 - H TRP 72 far 0 85 0 - 6.4-9.6 Violated in 10 structures by 0.15 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 4 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 88 98 100 89 3.0-3.7 3496=27, 737/486=24...(17) HD2 PRO 75 - H TRP 72 far 6 78 8 - 3.8-7.6 HB3 SER 79 - H TRP 72 far 0 73 0 - 9.8-17.8 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 3 out of 9 assignments used, quality = 0.99: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.9-2.9 2.9=98, 3.0/3566=34...(12) HA GLU 99 + H ILE 100 OK 79 87 100 90 3.4-3.5 3.6=55, 2.5/3453=36...(9) HA PRO 98 + H ILE 100 OK 31 97 43 74 3.8-4.7 3.6/224=29, 469/4.6=21...(11) HA GLU 99 - H ARG 103 far 2 90 3 - 4.2-5.9 HA PRO 98 - H ARG 103 far 0 99 0 - 5.6-6.2 HA ARG 103 - H ILE 100 far 0 89 0 - 6.8-7.9 HA GLU 76 - H TRP 72 far 0 60 0 - 7.9-12.6 HA LEU 118 - H ARG 103 far 0 71 0 - 8.5-10.7 HA LEU 86 - H TRP 372 far 0 68 0 - 8.8-55.7 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 5 out of 7 assignments used, quality = 1.00: QD ARG 103 + H ARG 103 OK 99 99 100 99 2.0-4.2 445/2.9=45, 2.5/3562=43...(21) HA LEU 73 + H TRP 72 OK 75 95 98 81 4.5-4.9 3.0/315=42, 3.5/291=32...(8) HD3 PRO 97 + H ILE 100 OK 65 99 70 95 4.0-5.7 2728/4.4=34, 3378/4.1=30...(14) QD ARG 103 + H ILE 100 OK 43 97 53 85 4.2-7.2 3551/3.0=32, 3560=22...(15) HD2 ARG 70 + H TRP 72 OK 35 90 65 60 4.1-6.8 274/193=30, 2606/291=20...(7) HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.8-9.3 QD ARG 46 - H TRP 72 far 0 82 0 - 7.0-11.8 Violated in 5 structures by 0.02 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 2 out of 19 assignments used, quality = 0.49: HB3 GLN 101 + H ILE 100 OK 29 99 43 68 3.9-5.9 3531/4.6=18, 1.8/3532=17...(11) HB VAL 104 + H ARG 103 OK 28 95 40 74 3.9-5.2 728/486=34, 3577/495=17...(12) QB ARG 70 - H TRP 72 far 6 60 10 - 4.2-4.9 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.4-5.5 HB VAL 104 - H ILE 100 far 0 92 0 - 5.5-6.9 HG LEU 122 - H ILE 100 far 0 83 0 - 5.7-8.5 HG LEU 122 - H ARG 103 far 0 87 0 - 5.8-7.2 QB ARG 123 - H ILE 100 far 0 77 0 - 6.0-8.2 HB3 PRO 126 - H ARG 103 far 0 60 0 - 6.2-18.8 QB ARG 46 - H TRP 72 far 0 55 0 - 7.5-10.7 HB2 LEU 93 - H ARG 103 far 0 78 0 - 8.3-10.9 HG LEU 118 - H ARG 103 far 0 87 0 - 8.3-10.6 HB3 GLU 125 - H ILE 100 far 0 85 0 - 8.6-14.5 QB ARG 123 - H ARG 103 far 0 81 0 - 8.6-9.8 HB3 PRO 126 - H ILE 100 far 0 57 0 - 8.7-18.7 HB3 GLU 125 - H ARG 103 far 0 89 0 - 9.0-13.9 HG LEU 118 - H ILE 100 far 0 83 0 - 9.4-11.9 HB3 GLU 81 - H TRP 72 far 0 87 0 - 9.7-18.9 HB2 LEU 93 - H ILE 100 far 0 75 0 - 10.0-11.8 Violated in 20 structures by 1.25 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.93: QB ALA 102 + H ARG 103 OK 93 100 100 93 2.6-2.9 1794=63, 3558/2.9=35...(11) QB ALA 102 - H ILE 100 poor 17 98 25 68 4.3-5.2 3.0/230=22, 1793/4.6=21...(10) QB ALA 42 - H TRP 72 far 0 95 0 - 4.7-14.8 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.5-10.6 QB ALA 42 - H TRP 372 far 0 95 0 - 7.3-16.4 HB3 LEU 118 - H ILE 100 far 0 73 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 2 out of 9 assignments used, quality = 0.94: QG GLU 99 + H ILE 100 OK 91 93 100 97 1.8-3.0 2.1/3453=62, 1411/3.6=47...(10) HG2 GLN 101 + H ARG 103 OK 30 75 48 86 4.5-6.5 4097/3.7=22, 3.0/3532=21...(13) HG2 GLN 101 - H ILE 100 far 12 78 15 - 3.9-6.6 QG GLU 99 - H ARG 103 far 5 90 5 - 5.0-6.2 HB2 LEU 87 - H TRP 72 far 0 58 0 - 6.4-25.0 HB2 LEU 87 - H TRP 372 far 0 58 0 - 6.9-50.6 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.7-9.4 HB VAL 88 - H TRP 72 far 0 49 0 - 8.2-20.3 HB VAL 88 - H TRP 372 far 0 49 0 - 9.4-52.8 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 101 + H ARG 103 OK 95 97 100 99 3.8-4.5 738/486=51, 2.9/454=34...(19) HA GLN 101 + H ILE 100 OK 92 94 100 98 4.8-5.1 2.9/231=39, 3.0/241=38...(17) HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.5-10.8 Violated in 12 structures by 0.10 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 3 out of 19 assignments used, quality = 0.98: HD2 PRO 97 + H ILE 100 OK 79 97 83 98 3.9-5.7 2.3/3418=43, 3.0/3416=41...(12) HD3 PRO 98 + H ILE 100 OK 74 94 100 79 4.1-5.4 4.2/3416=33, 3445/224=30...(9) HA VAL 104 + H ARG 103 OK 64 65 100 98 4.8-5.2 3.0/486=74, 3.6/495=44...(13) QA GLY 128 - H ILE 100 far 5 90 5 - 5.3-18.4 QA GLY 128 - H ARG 103 far 2 93 3 - 5.5-17.0 HA ARG 66 - H TRP 72 far 0 65 0 - 6.2-9.1 HD2 PRO 97 - H ARG 103 far 0 99 0 - 6.5-9.5 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.2-20.1 HA VAL 104 - H ILE 100 far 0 62 0 - 7.5-8.5 HD2 PRO 40 - H TRP 372 far 0 72 0 - 7.5-42.4 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.0-8.9 HA GLU 54 - H ILE 100 far 0 97 0 - 8.3-19.7 HD2 PRO 126 - H ARG 103 far 0 100 0 - 8.4-17.5 HA GLU 81 - H TRP 72 far 0 91 0 - 8.6-19.3 HD2 PRO 126 - H ILE 100 far 0 99 0 - 8.7-15.7 HD3 PRO 58 - H ILE 100 far 0 96 0 - 9.1-12.4 HA2 GLY 110 - H TRP 372 far 0 94 0 - 9.3-61.6 HD3 PRO 112 - H TRP 72 far 0 78 0 - 9.5-18.6 HA ARG 48 - H TRP 72 far 0 90 0 - 9.9-13.0 Violated in 9 structures by 0.02 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 2 out of 7 assignments used, quality = 0.84: HB2 PRO 97 + H ILE 100 OK 76 77 100 98 2.6-4.6 2.3/3418=46, 3416=45...(13) HB2 CYS 69 + H TRP 72 OK 33 95 55 64 4.1-6.0 3.0/247=55, 4.6/226=10...(6) HD3 ARG 44 - H TRP 72 far 5 94 5 - 5.3-10.5 HG2 MET 83 - H TRP 72 far 0 92 0 - 6.4-20.0 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.1-9.0 HD3 ARG 44 - H TRP 372 far 0 94 0 - 8.4-49.2 HG2 MET 83 - H TRP 372 far 0 92 0 - 9.7-55.3 Violated in 5 structures by 0.06 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.91: HA CYS 69 + H TRP 72 OK 91 100 100 91 3.4-4.1 2553/228=45, 2538=35...(8) HD2 ARG 66 - H TRP 72 far 0 76 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HH2 TRP 72 + HE1 TRP 72 OK 55 63 100 87 5.0-5.0 5.0=55, 207/262=23...(12) H TRP 72 - HE1 TRP 72 poor 17 73 23 - 3.8-6.9 QE PHE 47 - HE1 TRP 72 poor 5 100 23 21 4.1-9.6 1833/1836=7, 312/253=4...(6) HH2 TRP 72 - HE1 TRP 372 far 0 63 0 - 7.5-53.8 QE PHE 47 - HE1 TRP 372 far 0 100 0 - 7.9-35.0 H GLU 67 - HE1 TRP 72 far 0 87 0 - 8.8-14.4 HZ2 TRP 72 - HE1 TRP 372 far 0 100 0 - 9.7-55.3 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 10 100 10 - 4.9-11.8 H LEU 86 - HE1 TRP 372 far 0 95 0 - 6.1-59.0 H LEU 86 - HE1 TRP 72 far 0 95 0 - 6.4-21.5 HZ PHE 47 - HE1 TRP 372 far 0 100 0 - 9.0-52.7 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 87 - HE1 TRP 72 far 13 85 15 - 5.2-25.6 HA LEU 87 - HE1 TRP 372 far 11 85 13 - 4.6-54.5 Violated in 18 structures by 1.83 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 6 assignments used, quality = 0.97: HB3 TRP 72 + HE1 TRP 72 OK 93 93 100 99 4.8-5.3 5.3=71, 220/2.6=64...(11) QB PRO 40 + HE1 TRP 72 OK 50 95 55 96 4.0-13.2 1567/2.6=68, ~51=58...(8) HA ARG 44 + HE1 TRP 72 OK 31 90 35 99 3.0-9.9 3.0/256=54, 4.0/263=46...(14) HD3 ARG 78 - HE1 TRP 72 far 8 76 10 - 3.6-17.0 QB PRO 40 - HE1 TRP 372 far 5 95 5 - 3.8-33.4 HA ARG 44 - HE1 TRP 372 far 5 90 5 - 4.7-49.8 Violated in 9 structures by 0.08 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 8 assignments used, quality = 0.00: HB2 LEU 87 - HE1 TRP 72 poor 11 57 20 - 3.1-25.2 HG3 GLU 76 - HE1 TRP 72 far 9 95 10 - 3.9-16.6 HG2 GLU 41 - HE1 TRP 72 far 8 85 10 - 3.9-17.9 HB2 LEU 87 - HE1 TRP 372 far 3 57 5 - 3.0-53.9 HB VAL 88 - HE1 TRP 72 far 0 68 0 - 7.0-20.6 HB VAL 88 - HE1 TRP 372 far 0 68 0 - 7.2-56.0 HG2 GLU 41 - HE1 TRP 372 far 0 85 0 - 7.8-47.2 HB2 GLN 64 - HE1 TRP 72 far 0 93 0 - 9.8-18.5 Violated in 14 structures by 1.24 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 2 out of 7 assignments used, quality = 0.72: HD3 ARG 44 + HE1 TRP 72 OK 64 78 83 100 2.0-10.0 ~185=55, 3.0/263=54...(14) HB2 CYS 69 + HE1 TRP 72 OK 20 92 28 80 2.2-8.8 ~188=58, 2550/2.8=18...(9) HG2 MET 83 - HE1 TRP 72 far 7 98 8 - 3.8-19.1 HD3 ARG 44 - HE1 TRP 372 far 4 78 5 - 2.1-52.6 HB3 PHE 50 - HE1 TRP 72 far 0 63 0 - 9.1-15.9 HB2 CYS 69 - HE1 TRP 372 far 0 92 0 - 9.7-51.7 HG2 MET 83 - HE1 TRP 372 far 0 98 0 - 10.0-58.7 Violated in 4 structures by 0.33 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 7 assignments used, quality = 0.62: HB3 LEU 86 + HE1 TRP 72 OK 62 99 63 100 5.0-23.1 191/2.8=86, 3.2/260=55...(16) HB3 LEU 86 - HE1 TRP 372 far 12 99 13 - 2.6-57.7 HB3 LEU 89 - HE1 TRP 372 far 0 97 0 - 8.1-59.5 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 8.5-14.3 HB3 LEU 93 - HE1 TRP 372 far 0 71 0 - 9.0-57.5 HB3 LEU 65 - HE1 TRP 372 far 0 100 0 - 9.9-52.7 Violated in 20 structures by 2.44 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 9 assignments used, quality = 0.57: HB2 ARG 44 + HE1 TRP 72 OK 57 89 65 98 2.2-12.6 3.0/263=64, 4.0/1836=53...(10) HB3 LEU 68 - HE1 TRP 72 far 5 100 5 - 4.5-11.6 HB3 ARG 78 - HE1 TRP 72 far 5 98 5 - 4.3-17.6 HB2 ARG 44 - HE1 TRP 372 far 4 89 5 - 4.0-49.5 ?HB3 LEU 73 - HE1 TRP 72 lone 3 60 93 5 3.3-7.0 1645/264=4 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 7.6-11.3 QG ARG 108 - HE1 TRP 372 far 0 98 0 - 7.9-48.5 HB3 LYS 80 - HE1 TRP 72 far 0 81 0 - 9.1-16.0 QB ALA 117 - HE1 TRP 72 far 0 100 0 - 9.6-21.9 Violated in 14 structures by 1.56 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 12 assignments used, quality = 0.57: QB ALA 43 + HE1 TRP 72 OK 57 99 58 100 2.6-8.4 223/2.6=98, 2633/5.3=54...(10) QG ARG 74 - HE1 TRP 72 poor 15 60 25 - 5.9-10.2 QG ARG 48 - HE1 TRP 372 far 5 100 5 - 5.8-32.1 QB ALA 43 - HE1 TRP 372 far 5 99 5 - 4.6-23.2 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 7.1-13.5 HG2 LYS 80 - HE1 TRP 72 far 0 99 0 - 7.2-14.7 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.4-15.2 HG2 LYS 80 - HE1 TRP 372 far 0 99 0 - 7.9-61.4 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 8.0-13.5 HG LEU 45 - HE1 TRP 372 far 0 100 0 - 9.7-45.4 QB ALA 95 - HE1 TRP 372 far 0 100 0 - 9.7-24.7 Violated in 15 structures by 1.28 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.94: QD2 LEU 86 + HE1 TRP 72 OK 75 100 75 100 3.7-18.2 193/2.8=71, 2.1/260=55...(14) ?HB3 LEU 73 + HE1 TRP 72 OK 75 100 80 93 3.3-7.0 224/2.6=93, 232/7.5=2 QD2 LEU 86 - HE1 TRP 372 far 12 100 13 - 4.1-32.8 QG2 VAL 77 - HE1 TRP 72 far 7 99 8 - 4.2-13.4 QG1 VAL 77 - HE1 TRP 72 far 2 98 3 - 5.4-14.0 QG1 VAL 88 - HE1 TRP 372 far 0 95 0 - 6.6-30.7 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 7.4-17.3 QQG VAL 104 - HE1 TRP 372 far 0 78 0 - 8.6-18.5 Violated in 14 structures by 0.54 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.83: QD1 LEU 86 + HE1 TRP 72 OK 78 92 85 100 2.4-20.7 194/2.8=72, 3.2/255=54...(16) ?HB3 LEU 73 + HE1 TRP 72 OK 24 91 80 32 3.3-7.0 225/2.6=32 QD1 LEU 86 - HE1 TRP 372 far 11 92 13 - 1.9-31.8 Violated in 3 structures by 0.28 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 73 + HE1 TRP 72 OK 93 98 95 100 1.8-6.3 2.1/262=70, ~227=53...(22) HB3 ARG 44 + HE1 TRP 72 OK 64 100 65 99 2.4-11.3 1.8/256=67, 3.0/263=55...(17) ?HB3 LEU 73 - HE1 TRP 72 poor 12 41 90 31 3.3-7.0 1777/262=19, 226/2.6=7...(4) HB3 ARG 44 - HE1 TRP 372 far 5 100 5 - 2.8-50.7 QD1 LEU 73 - HE1 TRP 372 far 0 98 0 - 8.4-28.3 QD2 LEU 62 - HE1 TRP 72 far 0 100 0 - 9.8-15.6 QD2 LEU 62 - HE1 TRP 372 far 0 100 0 - 9.8-28.5 Violated in 2 structures by 0.08 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 1.6-4.3 1791=95, 198/2.8=86...(20) QD2 LEU 73 - HE1 TRP 372 far 0 100 0 - 7.7-30.2 Violated in 1 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.95: HG3 ARG 44 + HE1 TRP 72 OK 95 100 95 100 2.2-12.0 199/2.8=88, 3.0/256=70...(17) HG3 ARG 44 - HE1 TRP 372 far 5 100 5 - 2.7-51.3 Violated in 11 structures by 0.79 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 3 out of 16 assignments used, quality = 0.94: HG LEU 86 + HE1 TRP 72 OK 70 90 78 100 4.6-23.5 3.0/255=65, 2.1/260=64...(16) HG LEU 87 + HE1 TRP 72 OK 68 85 85 94 1.5-26.4 ~192=58, 3132/262=42...(11) QE MET 83 + HE1 TRP 72 OK 43 90 65 74 2.5-16.9 2937/262=52, 1635/261=27...(4) HB2 LEU 86 - HE1 TRP 72 poor 18 71 25 - 4.8-23.6 HG LEU 86 - HE1 TRP 372 far 11 90 13 - 4.4-57.8 HB3 GLU 41 - HE1 TRP 72 far 10 99 10 - 4.7-17.0 HG LEU 87 - HE1 TRP 372 far 8 85 10 - 1.6-54.2 HG LEU 84 - HE1 TRP 72 far 8 60 13 - 5.8-19.3 HB2 LEU 86 - HE1 TRP 372 far 5 71 8 - 4.3-59.4 QB ARG 48 - HE1 TRP 72 far 5 99 5 - 6.0-12.8 QE MET 83 - HE1 TRP 372 far 5 90 5 - 5.9-31.9 HG2 ARG 78 - HE1 TRP 72 far 4 81 5 - 4.4-16.9 QB ARG 48 - HE1 TRP 372 far 2 99 3 - 6.2-32.0 HG LEU 84 - HE1 TRP 372 far 0 60 0 - 6.7-58.0 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 7.5-10.8 HB3 GLU 41 - HE1 TRP 372 far 0 99 0 - 8.8-48.0 Violated in 5 structures by 0.80 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.1-3.6 3.5=100 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 6.7-16.8 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 7.9-12.6 QB PRO 40 - HE22 GLN 371 far 0 76 0 - 9.0-26.5 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.2-11.2 HB3 ASP 120 - HE22 GLN 71 far 0 99 0 - 9.3-23.7 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.3-3.6 3.5=100 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 6.6-18.0 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 8.1-13.8 HB3 ASP 120 - HE21 GLN 71 far 0 99 0 - 8.8-25.0 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.1-11.9 QB PRO 40 - HE21 GLN 371 far 0 76 0 - 9.4-25.4 Violated in 1 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.4-3.7 3.5=100 QG GLN 107 - HE22 GLN 71 far 2 93 3 - 5.2-25.5 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 2.3-4.8 270/1.7=81, 1.8/2471=64...(8) HB2 PRO 38 - HE22 GLN 71 far 5 96 5 - 5.0-24.2 HB2 PRO 38 - HE22 GLN 371 far 0 96 0 - 5.6-35.3 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 6.9-9.8 HG2 PRO 40 - HE22 GLN 71 far 0 96 0 - 9.0-20.9 Violated in 2 structures by 0.12 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.4-3.8 3.5=100 QG GLN 107 - HE21 GLN 71 far 2 99 3 - 5.0-26.7 Violated in 9 structures by 0.03 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 67 + HE21 GLN 71 OK 100 100 100 100 2.0-4.6 2469=70, 268/1.7=69...(8) HB2 PRO 38 - HE21 GLN 71 far 14 96 15 - 3.4-25.1 HB2 PRO 38 - HE21 GLN 371 far 5 96 5 - 4.8-34.0 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 6.9-10.2 HG2 PRO 40 - HE21 GLN 71 far 0 96 0 - 8.8-22.2 Violated in 17 structures by 0.25 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.6-2.9 2624=78, 2.5/275=66...(10) QB PRO 40 - H GLN 71 far 0 76 0 - 5.0-16.0 HA ARG 44 - H GLN 71 far 0 83 0 - 5.9-12.0 QB PRO 40 - H GLN 371 far 0 76 0 - 6.6-29.6 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 2.0-3.3 2628=79, 1.8/271=79...(7) QG GLN 107 - H GLN 71 far 0 100 0 - 7.5-24.6 QG GLN 107 - H GLN 371 far 0 100 0 - 9.6-45.5 HG2 GLU 81 - H GLN 71 far 0 85 0 - 9.8-21.3 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.97: HD3 ARG 70 + H GLN 71 OK 96 97 100 100 2.3-5.8 3.3/276=78, 1.8/274=78...(13) HD3 PRO 75 + H GLN 71 OK 24 71 40 86 5.0-8.0 4.4/286=46, 2688/3.5=44...(7) HD2 ARG 44 - H GLN 71 far 0 57 0 - 6.1-11.6 HD3 ARG 108 - H GLN 371 far 0 99 0 - 6.7-63.4 HD3 ARG 108 - H GLN 71 far 0 99 0 - 9.0-29.0 HD2 ARG 44 - H GLN 371 far 0 57 0 - 9.6-49.0 Violated in 7 structures by 0.18 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 7 assignments used, quality = 0.80: HD2 ARG 70 + H GLN 71 OK 80 81 100 100 2.0-5.8 3.3/276=78, 3.0/285=71...(14) HB2 PHE 47 - H GLN 71 far 13 73 18 - 5.2-9.9 QD ARG 46 - H GLN 71 far 0 100 0 - 6.3-11.7 HA LEU 73 - H GLN 71 far 0 93 0 - 6.6-7.1 HD2 ARG 108 - H GLN 71 far 0 78 0 - 8.2-28.3 HD2 ARG 108 - H GLN 371 far 0 78 0 - 8.3-62.8 HB2 PHE 50 - H GLN 71 far 0 97 0 - 9.6-12.0 Violated in 7 structures by 0.28 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 10 assignments used, quality = 0.95: QB GLN 71 + H GLN 71 OK 95 97 100 98 2.5-2.8 3.4=74, 2.5/271=50...(12) QB GLU 67 - H GLN 71 far 0 98 0 - 4.7-5.8 HG3 MET 83 - H GLN 71 far 0 85 0 - 6.3-20.7 HG3 PRO 40 - H GLN 71 far 0 83 0 - 7.3-19.7 QB GLU 114 - H GLN 371 far 0 89 0 - 8.1-42.5 HB3 GLN 64 - H GLN 71 far 0 97 0 - 8.9-11.2 QB GLU 114 - H GLN 71 far 0 89 0 - 8.9-17.9 QG GLU 90 - H GLN 371 far 0 98 0 - 9.0-36.8 HG3 PRO 40 - H GLN 371 far 0 83 0 - 9.5-43.9 HB2 LEU 118 - H GLN 71 far 0 97 0 - 9.6-25.5 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 4 assignments used, quality = 0.68: QB ARG 70 + H GLN 71 OK 68 71 100 95 2.1-3.3 4.0=60, 2.5/285=46...(12) QG PRO 75 - H GLN 71 far 0 89 0 - 5.1-8.7 QB GLU 76 - H GLN 71 far 0 95 0 - 8.3-13.5 HB2 GLU 81 - H GLN 71 far 0 97 0 - 8.6-19.6 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.92: QD1 LEU 84 + H GLN 71 OK 78 93 85 99 4.2-15.1 2996/3.5=75, 2574/285=62...(9) ?HB3 LEU 73 + H GLN 71 OK 62 96 85 76 4.8-7.1 2573/4.0=36, 2570/274=27...(7) QD1 LEU 87 - H GLN 71 poor 9 93 38 26 5.6-19.4 1933/278=12, 990/4.6=12 QD1 LEU 87 - H GLN 371 far 2 93 3 - 5.8-26.7 QD1 LEU 84 - H GLN 371 far 0 93 0 - 6.8-26.6 QD1 LEU 65 - H GLN 71 far 0 100 0 - 7.9-10.3 QD2 LEU 45 - H GLN 71 far 0 73 0 - 8.3-12.9 Violated in 11 structures by 0.24 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.95: ?HB3 LEU 73 + H GLN 71 OK 80 100 85 95 4.8-7.1 1904/3.5=69, 753/222=39...(9) QD2 LEU 68 + H GLN 71 OK 76 100 80 95 5.0-6.7 809/2516=66, 2507/271=61...(6) QD2 LEU 87 - H GLN 71 far 8 60 13 - 4.6-20.8 QD2 LEU 87 - H GLN 371 far 0 60 0 - 8.1-26.8 HG LEU 65 - H GLN 71 far 0 99 0 - 8.4-11.2 Violated in 19 structures by 0.41 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 7 assignments used, quality = 0.98: QB GLN 71 + HE21 GLN 71 OK 97 97 100 99 3.9-4.4 4.0=99 QB GLU 67 + HE21 GLN 71 OK 56 98 58 99 3.5-6.3 2.5/270=69, 2.5/2473=64...(8) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.5-9.7 HB2 LEU 118 - HE21 GLN 71 far 0 97 0 - 7.8-27.7 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 9.1-21.4 QB GLN 59 - HE21 GLN 71 far 0 81 0 - 9.7-17.7 HG3 MET 83 - HE21 GLN 71 far 0 85 0 - 9.8-25.0 Violated in 9 structures by 0.04 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.4-4.3 4.0=100 QB GLU 67 + HE22 GLN 71 OK 97 98 100 99 2.7-5.0 2.5/268=68, 2.5/2471=59...(8) HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.6-9.4 HB2 LEU 118 - HE22 GLN 71 far 0 97 0 - 7.6-26.4 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 9.3-20.1 QB GLU 114 - HE22 GLN 371 far 0 89 0 - 9.4-39.6 HG3 MET 83 - HE22 GLN 71 far 0 85 0 - 9.7-23.7 QB GLN 59 - HE22 GLN 71 far 0 81 0 - 9.8-16.5 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 4 assignments used, quality = 0.98: QD2 LEU 68 + HE22 GLN 71 OK 98 100 100 98 2.1-5.8 282/1.7=71, 2507/3.5=64...(6) QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 7.2-22.5 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 8.9-12.9 Violated in 4 structures by 0.15 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 68 + HE21 GLN 71 OK 95 100 95 100 2.4-6.6 281/1.7=88, 2507/3.5=71...(6) QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 7.9-22.5 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.7-13.8 Violated in 4 structures by 0.16 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 5 assignments used, quality = 0.89: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 2.4-5.1 2.1/1341=81, 1928/315=71...(14) HB3 ARG 44 + H TRP 72 OK 30 100 40 76 5.0-11.8 1825/1652=39, 226/6.0=20...(9) ?HB3 LEU 73 - H TRP 72 poor 19 42 100 45 3.8-5.6 1777/1341=19, 755/315=8...(7) HB3 ARG 44 - H TRP 372 far 0 100 0 - 8.1-47.3 QD2 LEU 62 - H ILE 100 far 0 80 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H ILE 100 OK 98 98 100 100 2.9-5.5 3465/4.1=76, 3472/4.4=68...(17) QD2 LEU 96 + H ARG 103 OK 35 100 38 94 4.4-7.2 2.1/234=39, 3465/1674=28...(13) Violated in 13 structures by 0.21 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 13 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 99 2.8-5.2 2.5/276=79, 1193/3.5=54...(11) ?HB3 LEU 73 - H GLN 71 poor 16 28 58 - 4.8-7.1 QB LEU 84 - H GLN 371 far 5 100 5 - 5.1-37.3 QB LEU 84 - H GLN 71 far 2 100 3 - 5.2-18.7 QE MET 83 - H GLN 71 far 2 90 3 - 5.3-17.4 QE MET 83 - H GLN 371 far 0 90 0 - 5.8-28.5 HB2 ARG 108 - H GLN 371 far 0 99 0 - 6.6-64.6 QD LYS 80 - H GLN 71 far 0 90 0 - 7.2-15.8 HB2 ARG 108 - H GLN 71 far 0 99 0 - 7.7-27.1 HG2 ARG 78 - H GLN 71 far 0 97 0 - 9.3-16.1 QB ARG 48 - H GLN 71 far 0 71 0 - 9.4-12.7 HB2 LEU 86 - H GLN 371 far 0 99 0 - 9.5-55.7 HB2 LEU 86 - H GLN 71 far 0 99 0 - 9.7-22.3 Violated in 17 structures by 0.58 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.39: QG ARG 74 + H GLN 71 OK 39 93 73 58 4.3-6.6 2655/3.5=48, 237/193=12 QG ARG 66 - H GLN 71 far 4 85 5 - 4.8-8.0 ?HB3 LEU 73 - H GLN 71 lone 4 52 70 11 4.8-7.1 2083/4.0=9, 237/193=1 QB ALA 63 - H GLN 71 far 0 76 0 - 8.2-10.8 Violated in 20 structures by 1.24 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 104 - H GLY 128 far 8 85 10 - 4.5-17.2 HA GLU 113 - H GLY 128 far 0 83 0 - 8.9-22.6 Violated in 20 structures by 4.88 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 1.6-3.9 290=84, 4.6/753=33...(16) H ARG 48 - H LEU 73 far 0 76 0 - 9.7-13.3 Violated in 3 structures by 0.05 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 1.6-3.9 289=98, 753/4.6=32...(16) H ARG 70 - H ARG 74 poor 19 60 38 86 4.3-6.3 2.9/314=49, 3.4/2098=23...(9) H ARG 108 - H ARG 74 far 0 68 0 - 6.8-25.3 H ARG 108 - H ARG 374 far 0 68 0 - 7.3-66.1 H GLU 41 - H ARG 74 far 0 63 0 - 8.8-20.9 Violated in 3 structures by 0.05 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: H TRP 72 + H ARG 74 OK 98 100 100 99 2.9-5.6 315/289=58, 2671/3.0=57...(13) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.0-9.0 QE PHE 47 - H ARG 74 far 0 87 0 - 8.0-10.1 Violated in 7 structures by 0.18 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.52: H GLU 76 + H ARG 74 OK 52 100 53 99 4.3-7.2 305=77, 310/2706=59...(11) Violated in 15 structures by 1.18 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.7-2.5 295=100, 1738/1737=34...(10) H LEU 84 - H VAL 77 far 2 68 3 - 3.5-14.8 H ARG 108 - H VAL 377 far 0 100 0 - 5.7-74.8 H ARG 108 - H VAL 77 far 0 100 0 - 6.9-29.0 H LEU 84 - H VAL 377 far 0 68 0 - 8.7-66.4 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.0-2.9 307=77, 296/295=39...(10) Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.99: H VAL 77 + H ARG 78 OK 99 100 100 99 1.7-2.5 293=86, 1737/1738=34...(9) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.3-4.9 306=83, 294/295=74...(9) Violated in 11 structures by 0.20 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 1.5-4.6 4.6=100 H LEU 89 - H ARG 378 far 0 73 0 - 8.3-65.9 H LEU 89 - H ARG 78 far 0 73 0 - 8.7-15.8 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.91: HA GLU 76 + H ARG 78 OK 91 95 98 99 3.4-6.0 3.5/295=83, 3.0/296=75...(4) HA LEU 86 - H ARG 378 far 5 97 5 - 5.1-67.4 HA LEU 86 - H ARG 78 far 0 97 0 - 7.3-17.2 Violated in 11 structures by 0.37 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 2 out of 5 assignments used, quality = 0.71: HD2 PRO 75 + H ARG 78 OK 50 100 53 96 3.0-8.5 304/295=64, 310/296=61...(4) HB3 SER 79 + H ARG 78 OK 42 100 65 64 3.3-7.0 326/4.6=64 HB3 SER 111 - H ARG 78 far 0 100 0 - 8.4-18.8 HA GLN 71 - H ARG 78 far 0 90 0 - 8.6-15.7 HA GLN 105 - H ARG 378 far 0 81 0 - 9.3-70.7 Violated in 16 structures by 0.59 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 2.9-3.6 3.5=100 HA LEU 86 - H VAL 377 far 0 100 0 - 7.2-67.2 HA LEU 86 - H VAL 77 far 0 100 0 - 7.6-17.7 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 1 out of 6 assignments used, quality = 0.63: HD2 PRO 75 + H VAL 77 OK 63 100 65 97 4.0-7.6 310/294=74, 1735/1737=66...(4) HB3 SER 79 - H VAL 77 far 15 100 15 - 3.6-9.1 HB3 SER 111 - H VAL 77 far 0 100 0 - 6.9-19.1 HA GLN 71 - H VAL 77 far 0 90 0 - 7.9-14.1 HA GLN 105 - H VAL 377 far 0 81 0 - 8.4-70.5 HA GLN 105 - H VAL 77 far 0 81 0 - 10.0-27.6 Violated in 17 structures by 1.16 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.60: H ARG 74 + H GLU 76 OK 60 100 60 100 4.3-7.2 292=100, 2706/310=68...(11) Violated in 13 structures by 0.89 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.3-4.9 296=100, 295/294=81...(9) H ARG 108 - H GLU 376 far 5 95 5 - 3.9-72.8 H ARG 108 - H GLU 76 far 5 95 5 - 5.2-29.6 H LEU 84 - H GLU 76 far 4 87 5 - 2.3-13.7 H LEU 84 - H GLU 376 far 0 87 0 - 8.0-64.4 Violated in 5 structures by 0.08 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 2.0-2.9 294=100, 295/296=47...(10) H ALA 117 - H GLU 76 far 0 76 0 - 9.2-27.0 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 6 assignments used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.2-3.6 3.6=100 HA ARG 108 - H GLU 376 far 4 85 5 - 1.9-71.4 HA ARG 108 - H GLU 76 far 4 85 5 - 3.6-27.7 HB2 SER 111 - H GLU 76 far 0 71 0 - 6.0-18.7 HA GLN 107 - H GLU 376 far 0 99 0 - 6.7-73.5 HA GLN 107 - H GLU 76 far 0 99 0 - 7.7-32.1 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 67 - H GLU 76 far 0 89 0 - 7.7-14.4 HA LEU 86 - H GLU 376 far 0 100 0 - 8.5-65.3 HA LEU 86 - H GLU 76 far 0 100 0 - 8.7-17.0 HA LEU 118 - H GLU 76 far 0 100 0 - 9.9-31.4 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.7-5.6 1.8/311=57, 304/294=47...(13) HB3 SER 79 - H GLU 76 far 10 99 10 - 3.7-10.4 HA GLN 105 - H GLU 376 far 0 60 0 - 5.9-68.5 HB3 SER 111 - H GLU 76 far 0 98 0 - 6.7-20.1 HA GLN 71 - H GLU 76 far 0 73 0 - 7.4-12.7 HA GLN 105 - H GLU 76 far 0 60 0 - 7.9-30.2 HB3 SER 111 - H GLU 376 far 0 98 0 - 9.4-66.3 Violated in 12 structures by 0.50 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.87: HD3 PRO 75 + H GLU 76 OK 81 83 100 98 2.8-5.6 1.8/310=79, 2705=46...(11) QD ARG 74 + H GLU 76 OK 29 100 38 77 3.3-8.9 3.3/1012=49, 5.2/292=37...(5) Violated in 10 structures by 0.38 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 108 - H ARG 374 far 0 85 0 - 5.8-66.0 HB2 SER 111 - H ARG 74 far 0 95 0 - 6.4-15.8 HA3 GLY 110 - H ARG 374 far 0 90 0 - 7.2-64.5 HA ARG 108 - H ARG 74 far 0 85 0 - 7.4-23.9 HB2 SER 111 - H ARG 374 far 0 95 0 - 9.8-61.2 Violated in 20 structures by 7.37 A. Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.99: HD2 PRO 75 + H ARG 74 OK 99 100 100 99 1.6-3.9 2706=63, 1.8/2704=56...(15) HA GLN 71 + H ARG 74 OK 26 90 55 52 4.0-7.2 3.6/291=35, 2590/2605=11...(4) HB3 SER 79 - H ARG 74 far 0 100 0 - 7.7-13.7 HB3 SER 111 - H ARG 74 far 0 100 0 - 7.8-16.6 HB3 SER 111 - H ARG 374 far 0 100 0 - 8.5-60.8 HA GLN 105 - H ARG 374 far 0 81 0 - 10.0-62.8 Violated in 4 structures by 0.03 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 1.8-3.6 2610=97, 319/289=41...(17) HD3 PRO 109 - H ARG 374 far 0 90 0 - 8.1-64.0 HD3 PRO 109 - H ARG 74 far 0 90 0 - 9.2-23.1 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 1 assignment used, quality = 0.92: H TRP 72 + H LEU 73 OK 92 97 100 95 1.7-2.4 228/750=39, 4.6=38...(13) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.61: HD1 TRP 72 + H LEU 73 OK 61 63 100 97 3.0-4.4 3.9/750=57, 3.9/2646=49...(7) Violated in 4 structures by 0.03 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 3.0-3.5 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 4 assignments used, quality = 0.00: HA ARG 108 - H LEU 373 far 0 96 0 - 8.2-64.0 HB2 SER 111 - H LEU 73 far 0 99 0 - 8.8-16.2 HA ARG 108 - H LEU 73 far 0 96 0 - 8.9-24.4 HA3 GLY 110 - H LEU 373 far 0 76 0 - 9.4-63.2 Violated in 20 structures by 7.22 A. Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 70 + H LEU 73 OK 96 98 100 98 2.5-3.3 2610/289=64...(10) Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.82: H MET 83 + H SER 79 OK 82 97 85 99 2.9-8.2 349=82, 3.6/2933=67...(8) H MET 83 - H SER 379 far 0 97 0 - 8.7-71.5 Violated in 12 structures by 0.70 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 1.5-4.6 4.6=81, 2.9/328=81...(10) H ARG 108 - H SER 379 far 0 97 0 - 6.5-76.8 H LEU 73 - H SER 79 far 0 92 0 - 7.3-12.3 Violated in 5 structures by 0.04 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.58: H GLN 82 + H SER 79 OK 58 97 60 100 3.0-6.6 340=90, 2.9/2933=65...(10) H GLU 85 - H SER 79 far 0 96 0 - 5.7-11.6 H GLU 85 - H SER 379 far 0 96 0 - 7.8-70.4 H GLN 82 - H SER 379 far 0 97 0 - 8.9-72.8 Violated in 13 structures by 0.92 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.2-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 - H SER 379 far 0 83 0 - 7.9-66.9 H LEU 87 - H SER 79 far 0 83 0 - 9.2-14.3 Violated in 20 structures by 5.31 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 3 assignments used, quality = 0.81: HB3 SER 79 + H SER 79 OK 81 97 100 83 2.1-3.7 4.2=59, 1.8/327=35...(5) HD2 PRO 75 - H SER 79 far 0 95 0 - 5.9-10.0 HB3 SER 111 - H SER 79 far 0 99 0 - 7.3-17.7 Violated in 3 structures by 0.02 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 2.6-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 91 100 100 91 2.1-3.8 1.8/326=70, 4.2=56...(6) HA VAL 77 - H SER 79 far 7 89 8 - 3.9-7.0 HA PRO 109 - H SER 379 far 0 83 0 - 8.4-75.2 HB2 SER 79 - H SER 379 far 0 100 0 - 9.5-75.3 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 96 2.3-3.6 3.6=75, 3.0/1035=45...(7) Violated in 4 structures by 0.03 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 1.9-3.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 91 100 100 91 2.1-3.8 1.8/326=70, 4.2=56...(6) HA VAL 77 - H SER 79 far 7 89 8 - 3.9-7.0 HA PRO 109 - H SER 379 far 0 83 0 - 8.4-75.2 HB2 SER 79 - H SER 379 far 0 100 0 - 9.5-75.3 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 5 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-2.8 3.6=100 HB2 SER 79 + H LYS 80 OK 97 100 100 97 1.9-4.0 4.5=73, 1.8/332=67...(7) HA VAL 77 - H LYS 80 far 0 89 0 - 6.7-10.2 HA PRO 109 - H LYS 380 far 0 83 0 - 7.1-74.2 HA PRO 109 - H LYS 80 far 0 83 0 - 9.3-19.9 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 2.7-4.5 4.5=92, 326/4.7=51...(4) HB3 SER 111 - H LYS 80 far 0 100 0 - 6.3-15.1 HD2 PRO 75 - H LYS 80 far 0 100 0 - 6.4-11.3 HB3 SER 111 - H LYS 380 far 0 100 0 - 8.3-69.7 HA GLN 71 - H LYS 80 far 0 90 0 - 8.8-17.9 HA GLN 105 - H LYS 80 far 0 81 0 - 9.3-23.7 Violated in 1 structures by 0.01 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 7 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.5-11.2 HA ARG 66 - H LYS 80 far 0 92 0 - 7.8-16.1 HD3 PRO 112 - H LYS 80 far 0 81 0 - 8.5-14.6 HA LEU 84 - H LYS 380 far 0 78 0 - 8.7-66.1 HA LYS 80 - H LYS 380 far 0 100 0 - 9.1-69.9 HD3 PRO 112 - H LYS 380 far 0 81 0 - 9.5-67.1 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 100 1.9-3.2 4.4=78, 4.1/1049=59...(10) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 1.9-3.0 339=82, 1062/3.9=39...(16) H GLU 85 - H GLU 81 far 10 96 10 - 4.5-9.2 H GLU 85 - H GLU 381 far 0 96 0 - 7.9-68.7 H GLN 82 - H GLU 381 far 0 97 0 - 9.9-71.0 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 3.5-5.2 350=94, 338/335=73...(11) H MET 83 - H GLU 381 far 0 95 0 - 8.9-69.7 Violated in 1 structures by 0.02 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.80: H LEU 84 + H GLU 81 OK 80 97 83 100 4.5-7.6 2917/3.0=81, 353/336=66...(7) H ARG 78 - H GLU 81 far 10 97 10 - 5.0-9.8 H ARG 108 - H GLU 381 far 0 81 0 - 7.6-74.2 H LEU 84 - H GLU 381 far 0 97 0 - 10.0-66.6 Violated in 13 structures by 0.75 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.95: H MET 83 + H GLN 82 OK 95 99 100 95 1.9-2.9 347=52, 350/335=34...(12) H MET 83 - H GLN 382 far 0 99 0 - 7.3-70.0 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 1.9-3.0 335=93, 3.9/1062=44...(16) H GLU 81 - H GLN 382 far 0 97 0 - 9.9-71.0 Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.56: H SER 79 + H GLN 82 OK 56 93 60 100 3.0-6.6 322=89, 2933/2.9=63...(10) H SER 79 - H GLN 382 far 0 93 0 - 8.9-72.8 Violated in 13 structures by 0.94 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLN 82 - H GLN 382 far 0 96 0 - 6.1-71.9 HA LEU 89 - H GLN 382 far 0 100 0 - 8.7-66.5 HA LEU 89 - H GLN 82 far 0 100 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.98: HA SER 79 + H GLN 82 OK 92 100 100 92 4.0-5.7 3.0/340=73, ~2933=37...(5) HB2 SER 79 + H GLN 82 OK 82 100 100 82 1.9-5.5 4.2/340=56, 344/335=33...(5) HA VAL 77 - H GLN 82 far 2 89 3 - 5.8-12.5 HB2 SER 79 - H GLN 382 far 0 100 0 - 9.1-73.0 Violated in 1 structures by 0.02 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.95: HB2 SER 79 + H GLU 81 OK 78 100 95 82 2.2-5.4 4.5/334=37, 1.8/346=37...(6) HA SER 79 + H GLU 81 OK 76 100 95 80 3.6-5.2 3.6/334=47, 3.0/2846=33...(5) HA VAL 77 - H GLU 81 far 0 89 0 - 7.1-12.2 HA PRO 109 - H GLU 381 far 0 83 0 - 8.6-73.4 HA PRO 109 - H GLU 81 far 0 83 0 - 9.8-20.2 Violated in 6 structures by 0.14 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.6-2.9 3.0=100 HA2 GLY 110 - H GLU 81 far 0 95 0 - 5.5-16.0 HA2 GLY 110 - H GLU 381 far 0 95 0 - 5.6-73.5 HD3 PRO 112 - H GLU 81 far 0 68 0 - 6.5-13.5 HD3 PRO 112 - H GLU 381 far 0 68 0 - 8.3-66.3 HA GLU 81 - H GLU 381 far 0 100 0 - 9.4-68.7 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 2 out of 9 assignments used, quality = 0.87: HB3 SER 79 + H GLU 81 OK 68 89 90 85 2.6-6.5 4.5/334=42, 1.8/344=41...(5) HA GLN 82 + H GLU 81 OK 60 65 100 92 4.6-5.5 2.9/335=71, 3.6/350=46...(6) HB3 SER 111 - H GLU 81 far 2 93 3 - 5.2-14.7 HD2 PRO 75 - H GLU 81 far 0 83 0 - 6.7-11.6 HA GLN 82 - H GLU 381 far 0 65 0 - 8.3-71.3 HB3 SER 111 - H GLU 381 far 0 93 0 - 8.6-69.0 HA GLN 105 - H GLU 81 far 0 99 0 - 9.1-22.3 HA PRO 112 - H GLU 81 far 0 100 0 - 9.5-17.1 HA GLN 105 - H GLU 381 far 0 99 0 - 9.6-70.9 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 4 assignments used, quality = 0.98: H GLN 82 + H MET 83 OK 93 97 100 96 1.9-2.9 338=74, 335/350=29...(12) H GLU 85 + H MET 83 OK 79 96 90 91 3.5-5.2 355/348=43, 385/3.6=35...(12) H GLU 85 - H MET 383 far 0 96 0 - 5.9-67.3 H GLN 82 - H MET 383 far 0 97 0 - 7.3-70.0 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.0-3.6 353=85, 1078/4.1=30...(17) H ARG 78 - H MET 83 far 3 68 5 - 3.9-11.2 H LEU 84 - H MET 383 far 0 100 0 - 7.1-65.5 H ARG 78 - H MET 383 far 0 68 0 - 8.7-69.8 Violated in 3 structures by 0.03 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.88: H SER 79 + H MET 83 OK 88 98 90 100 2.9-8.2 320=96, 2933/3.6=69...(8) H LEU 89 - H MET 83 far 0 73 0 - 7.8-9.7 H SER 79 - H MET 383 far 0 98 0 - 8.7-71.5 H LEU 89 - H MET 383 far 0 73 0 - 9.2-64.9 Violated in 9 structures by 0.57 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 3.5-5.2 336=83, 335/338=70...(11) H GLU 81 - H MET 383 far 0 100 0 - 8.9-69.7 Violated in 3 structures by 0.04 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 2.7-2.9 3.0=100 HA MET 83 - H MET 383 far 5 99 5 - 3.6-67.9 HD2 PRO 109 - H MET 383 far 0 99 0 - 9.4-70.8 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 5 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.1-3.6 3.6=100 HA GLN 82 - H MET 383 far 0 100 0 - 6.1-70.2 HA LEU 89 - H MET 383 far 0 83 0 - 9.4-65.1 HA PRO 112 - H MET 83 far 0 73 0 - 9.6-13.5 HA LEU 89 - H MET 83 far 0 83 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.0-3.6 348=94, 4.1/1078=33...(17) H MET 83 - H LEU 384 far 0 95 0 - 7.1-65.5 Violated in 2 structures by 0.02 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: H GLU 85 + H LEU 84 OK 99 100 100 99 2.0-3.5 355=90, 4.0/3013=37...(13) H GLN 82 + H LEU 84 OK 32 68 63 75 3.7-6.0 3.6/2917=32, 4.6/348=29...(10) H GLU 85 - H LEU 384 far 0 100 0 - 7.8-64.1 H GLN 82 - H LEU 384 far 0 68 0 - 9.0-67.3 Violated in 1 structures by 0.02 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.98: H LEU 84 + H GLU 85 OK 98 100 100 99 2.0-3.5 354=75, 3013/4.0=40...(13) H ARG 78 - H GLU 85 far 3 68 5 - 4.3-12.1 H LEU 84 - H GLU 385 far 0 100 0 - 7.8-64.1 H ARG 78 - H GLU 385 far 0 68 0 - 7.8-68.7 Violated in 1 structures by 0.01 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 100 3.5-5.2 353/355=80, 3.6/385=73...(12) H MET 83 - H GLU 385 far 5 95 5 - 5.9-67.3 Violated in 3 structures by 0.06 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 99 3.7-5.0 359/360=74, 3017/3.5=56...(12) H LEU 87 - H GLU 385 far 0 100 0 - 9.0-62.6 Violated in 9 structures by 0.10 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.5-3.0 360=91, 3009/4.0=36...(14) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.2-19.2 H LEU 86 - H GLU 385 far 0 95 0 - 8.0-64.8 HZ PHE 47 - H GLU 385 far 0 76 0 - 8.0-58.6 HD1 TRP 72 - H GLU 385 far 0 68 0 - 9.0-58.7 HD1 TRP 72 - H GLU 85 far 0 68 0 - 9.3-19.9 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 = 0.99: H LEU 87 + H LEU 86 OK 99 100 100 100 2.2-2.8 363=61, 364/362=30...(20) H LEU 87 - H LEU 386 far 0 100 0 - 8.1-61.4 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 4 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.5-3.0 358=94, 4.0/3009=37...(14) H GLN 82 - H LEU 86 far 3 68 5 - 4.5-8.9 H GLN 82 - H LEU 386 far 0 68 0 - 6.9-67.8 H GLU 85 - H LEU 386 far 0 100 0 - 8.0-64.8 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 5 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.6-5.3 355/360=75, 3013/3009=72...(9) H ARG 78 - H LEU 86 far 2 85 3 - 5.4-14.7 H ARG 78 - H LEU 386 far 0 85 0 - 6.5-67.4 H LEU 84 - H LEU 386 far 0 100 0 - 6.8-63.2 H ARG 108 - H LEU 86 far 0 60 0 - 10.0-18.3 Violated in 1 structures by 0.04 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.5-4.4 364/359=73, 372/3.6=62...(19) Violated in 0 structures by 0.00 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.2-2.8 359=100, 362/364=32...(20) HZ PHE 47 + H LEU 87 OK 54 92 70 84 4.1-23.3 88/376=36, 321/369=28...(9) HZ PHE 47 - H LEU 387 far 5 92 5 - 4.4-55.2 HD1 TRP 72 - H LEU 87 far 0 87 0 - 6.7-24.0 HD1 TRP 72 - H LEU 387 far 0 87 0 - 6.8-55.2 H LEU 86 - H LEU 387 far 0 100 0 - 8.1-61.4 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 1.7-2.7 369=88, 2.9/376=46...(22) Violated in 0 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.5-3.4 401=98, 4.2/1121=44...(13) H LEU 68 - H VAL 88 far 0 100 0 - 7.3-20.9 H LEU 68 - H VAL 388 far 0 100 0 - 7.7-51.3 H SER 79 - H VAL 388 far 0 71 0 - 9.4-65.5 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 100 3.6-4.6 365/369=73, 3.6/376=68...(10) H SER 79 - H LEU 387 far 0 71 0 - 7.9-66.9 H LEU 68 - H LEU 87 far 0 100 0 - 8.8-22.0 H SER 79 - H LEU 87 far 0 71 0 - 9.2-14.3 H LEU 68 - H LEU 387 far 0 100 0 - 9.6-52.5 Violated in 1 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.9-4.6 405=100, 404/401=78...(8) H ALA 63 - H VAL 88 far 0 90 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.94: H GLN 91 + H VAL 88 OK 83 85 100 98 4.2-5.0 1160/1121=66...(8) H GLU 85 + H VAL 88 OK 65 65 100 100 4.5-5.2 2.9/372=82, 3.5/3020=55...(14) Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 1.7-2.7 364=96, 376/2.9=49...(22) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 5 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.5-4.4 362=98, 359/369=73...(19) HZ PHE 47 + H VAL 88 OK 87 92 95 100 2.6-22.4 321=84, 88/2.9=75...(15) HZ PHE 47 - H VAL 388 far 5 92 5 - 3.2-53.9 HD1 TRP 72 - H VAL 388 far 0 87 0 - 6.7-53.8 HD1 TRP 72 - H VAL 88 far 0 87 0 - 7.0-23.4 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 1 assignment used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.4-3.6 3.5=100 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 5 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.5-4.6 3045=97, 3151/1121=60...(6) HA GLU 90 - H VAL 88 far 0 65 0 - 6.6-7.1 HA LEU 68 - H VAL 88 far 0 100 0 - 8.7-23.3 HA LEU 68 - H VAL 388 far 0 100 0 - 9.4-49.1 HA GLU 85 - H VAL 388 far 0 98 0 - 9.7-60.8 Violated in 13 structures by 0.15 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.9 2.9=100 HA LEU 93 - H VAL 88 far 0 60 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.7-2.9 2.9=100 HA LEU 87 - H LEU 387 far 0 100 0 - 9.1-56.9 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 3.3-3.6 3.6=100 HA LEU 86 - H LEU 387 far 0 100 0 - 7.3-61.3 HA GLU 76 - H LEU 87 far 0 99 0 - 7.9-15.8 HA GLU 67 - H LEU 87 far 0 71 0 - 9.3-19.8 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.88: HA VAL 88 + H LEU 87 OK 88 92 98 98 4.4-5.2 2.9/364=68, 3.2/1107=51...(10) Violated in 20 structures by 0.92 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.9-5.3 2.9/359=95, 847/1097=74...(8) HA LEU 87 - H LEU 386 far 0 99 0 - 9.5-59.3 HA PRO 109 - H LEU 86 far 0 65 0 - 10.0-14.7 Violated in 13 structures by 0.07 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 LEU 86 - H LEU 386 far 0 100 0 - 5.9-63.7 HA GLU 76 - H LEU 86 far 0 100 0 - 7.0-16.6 HA GLU 67 - H LEU 86 far 0 89 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.2-3.6 3.6=100 HA GLU 85 - H LEU 386 far 0 93 0 - 7.8-64.2 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.42: HA GLN 82 + H LEU 86 OK 42 100 68 63 4.3-7.5 385/360=61, 220/4.0=5 HA GLN 82 - H LEU 386 far 5 100 5 - 5.5-68.0 HA LEU 89 - H LEU 86 far 0 83 0 - 6.3-7.8 HA PRO 112 - H LEU 86 far 0 73 0 - 7.5-10.8 HA GLN 91 - H LEU 86 far 0 93 0 - 9.0-10.5 Violated in 17 structures by 1.26 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.95: HA MET 83 + H LEU 86 OK 95 99 98 98 3.3-5.4 3.0/1093=63...(9) HA MET 83 - H LEU 386 far 7 99 8 - 5.0-65.4 HD2 PRO 109 - H LEU 86 far 0 99 0 - 8.5-15.5 Violated in 10 structures by 0.36 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 3.0-4.5 2.5/3009=77, 3.5/360=69...(14) HD3 PRO 112 - H LEU 86 poor 13 63 20 - 5.4-7.6 HA LYS 80 - H LEU 86 far 12 96 13 - 4.8-10.5 HA LYS 80 - H LEU 386 far 5 96 5 - 4.9-65.4 HA ARG 66 - H LEU 86 far 0 78 0 - 6.6-18.1 HA ARG 66 - H LEU 386 far 0 78 0 - 7.6-58.7 HA LEU 84 - H LEU 386 far 0 92 0 - 7.6-61.6 HD3 PRO 112 - H LEU 386 far 0 63 0 - 8.9-62.6 HA LEU 62 - H LEU 86 far 0 100 0 - 9.6-18.6 Violated in 1 structures by 0.01 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.6-2.8 2.9=100 HA GLU 85 - H GLU 385 far 0 99 0 - 6.4-65.7 HA GLU 114 - H GLU 385 far 0 99 0 - 8.3-68.8 HA ALA 63 - H GLU 85 far 0 78 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 1 out of 5 assignments used, quality = 0.50: HA GLN 82 + H GLU 85 OK 50 96 70 75 2.9-7.2 3190=38, 3.6/356=37...(5) HA LEU 89 - H GLU 85 far 0 100 0 - 6.4-7.9 HA GLN 82 - H GLU 385 far 0 96 0 - 7.5-68.9 HA LEU 89 - H GLU 385 far 0 100 0 - 8.5-63.8 HA LEU 65 - H GLU 85 far 0 76 0 - 9.5-19.2 Violated in 19 structures by 1.29 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.4-3.6 3.5=100 HA LYS 80 - H GLU 85 poor 19 96 25 81 3.0-9.0 2904/355=32...(8) HD3 PRO 112 - H GLU 85 lone 6 63 83 12 3.8-6.2 3758/5.1=5, 3755/3021=3...(4) HA ARG 66 - H GLU 85 far 2 78 3 - 5.4-15.6 HD3 PRO 112 - H GLU 385 far 0 63 0 - 6.5-63.8 HA ARG 66 - H GLU 385 far 0 78 0 - 6.8-60.1 HA LYS 80 - H GLU 385 far 0 96 0 - 7.0-66.7 HA LEU 62 - H GLU 85 far 0 100 0 - 8.5-16.2 HA LEU 84 - H GLU 385 far 0 92 0 - 9.0-62.9 HA GLU 113 - H GLU 85 far 0 83 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 9 assignments used, quality = 0.95: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.3-2.9 2.9=100 HA LYS 80 + H LEU 84 OK 39 96 48 85 2.8-7.3 2861/3025=27...(12) HD3 PRO 112 - H LEU 84 far 0 63 0 - 4.9-8.4 HA ARG 66 - H LEU 84 far 0 78 0 - 4.9-16.8 HA LYS 80 - H LEU 384 far 0 96 0 - 6.6-64.6 HA ARG 66 - H LEU 384 far 0 78 0 - 7.0-58.0 HD3 PRO 112 - H LEU 384 far 0 63 0 - 8.3-61.9 HA LEU 84 - H LEU 384 far 0 92 0 - 9.4-60.9 HA LEU 62 - H LEU 84 far 0 100 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 3.2-5.3 188/1.7=86, 907/3.4=85...(16) H LEU 62 - HE22 GLN 64 far 17 100 18 - 4.2-8.6 H LEU 93 - HE22 GLN 64 far 0 97 0 - 9.6-17.5 Violated in 9 structures by 0.13 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.90: HA GLU 60 + H ALA 63 OK 90 97 100 93 2.9-3.8 2225/900=58, 3.5/178=47...(11) HA ALA 117 - H ALA 63 far 5 99 5 - 3.4-11.9 HA GLU 67 - H ALA 63 far 0 78 0 - 7.4-9.5 HA2 GLY 57 - H ALA 63 far 0 68 0 - 7.5-9.6 HA THR 56 - H ALA 63 far 0 85 0 - 7.5-10.1 HA ALA 117 - H ALA 363 far 0 99 0 - 8.7-61.0 Violated in 10 structures by 0.12 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.8 2.9=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.3-5.5 HA GLU 114 - H ALA 363 far 0 92 0 - 6.1-61.9 HA TYR 52 - H ALA 63 far 0 100 0 - 7.6-9.1 HD2 PRO 58 - H ALA 63 far 0 97 0 - 7.8-9.7 HA GLU 114 - H ALA 63 far 0 92 0 - 8.2-12.4 HD2 PRO 58 - H ALA 363 far 0 97 0 - 8.9-53.8 HA GLU 85 - H ALA 63 far 0 60 0 - 9.7-15.2 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 5 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 113 - H ALA 63 far 14 83 18 - 4.6-7.7 HA ARG 66 - H ALA 63 far 0 78 0 - 7.1-8.2 HA GLU 113 - H ALA 363 far 0 83 0 - 7.4-57.3 HD3 PRO 112 - H ALA 63 far 0 63 0 - 7.4-13.8 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 117 - H GLN 64 far 4 73 5 - 4.6-14.2 HB THR 56 - H GLN 64 far 0 71 0 - 5.8-9.7 HA THR 56 - H GLN 64 far 0 96 0 - 6.8-10.7 Violated in 20 structures by 4.14 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.7-2.9 2.9=100 HA ALA 63 + H GLN 64 OK 71 73 100 96 3.4-3.6 3.6=66, 2.1/911=63...(8) HA TYR 52 - H GLN 64 far 0 73 0 - 6.8-8.4 HD2 PRO 112 - H GLN 64 far 0 99 0 - 7.8-15.4 HA PHE 50 - H GLN 64 far 0 90 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 1.9-6.2 396/1.7=83, 1339/3.4=81...(16) HA PHE 50 - HE22 GLN 64 far 5 99 5 - 6.1-10.1 Violated in 13 structures by 0.47 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.0-5.5 1339/3.4=81, 159/912=78...(17) HA TYR 52 - HE21 GLN 64 far 9 73 13 - 4.7-11.4 HA ALA 63 - HE21 GLN 64 far 7 73 10 - 5.0-8.2 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 6.3-10.7 Violated in 7 structures by 0.17 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.92: H ARG 46 + H PHE 47 OK 92 99 100 93 2.4-2.9 3.5/677=42, 4.6=39...(9) H ARG 46 - H PHE 347 far 0 99 0 - 7.4-36.5 H LEU 87 - H PHE 47 far 0 87 0 - 8.6-28.6 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.96: H GLU 60 + H GLY 57 OK 96 98 100 98 5.0-5.6 1776/827=65, 2239/824=59...(7) H GLU 60 - H GLY 357 far 0 98 0 - 7.5-53.4 Violated in 20 structures by 0.38 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.33: HE22 GLN 59 + H GLY 57 OK 33 96 48 73 4.3-10.4 866/4.8=29, ~845=23...(7) HZ PHE 92 - H GLY 57 far 0 97 0 - 7.0-9.8 QD PHE 92 - H GLY 57 far 0 90 0 - 7.2-11.4 HZ PHE 92 - H GLY 357 far 0 97 0 - 8.0-53.4 QD PHE 92 - H GLY 357 far 0 90 0 - 8.5-34.2 HE22 GLN 59 - H GLY 357 far 0 96 0 - 8.6-54.9 Violated in 19 structures by 2.87 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + H GLY 57 OK 95 96 100 100 1.9-4.8 236/827=67, 235/826=64...(12) QE TYR 52 - H GLY 357 far 0 96 0 - 7.9-37.9 Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + H LEU 89 OK 99 100 100 100 2.5-3.4 365=95, 1121/4.2=43...(12) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.50: QE PHE 47 + H GLU 90 OK 50 99 68 75 5.3-21.1 425/406=32, 3205/1143=29...(6) QE PHE 47 - H GLU 390 far 5 99 5 - 5.7-37.5 HZ2 TRP 72 - H GLU 390 far 5 97 5 - 5.2-57.4 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.5-25.4 HH2 TRP 72 - H GLU 390 far 0 76 0 - 7.2-56.3 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 8.0-24.4 Violated in 20 structures by 2.09 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.88: H GLN 91 + H GLU 90 OK 88 98 100 90 2.2-2.8 1157/1143=54, 4.7=50...(7) H ALA 115 - H GLU 90 far 0 83 0 - 7.6-10.1 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 2 assignments used, quality = 0.99: H LEU 89 + H GLU 90 OK 99 100 100 99 2.3-3.0 412=94, 4.0/1144=45...(7) H ALA 116 - H GLU 90 far 0 100 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.9-4.6 367=91, 401/404=74...(8) Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 99 4.3-5.0 413/403=78, 1164/1143=62...(7) Violated in 1 structures by 0.01 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.86: HA LEU 87 + H GLU 90 OK 86 100 100 86 3.0-4.9 847/3092=50, 3.5/405=50 HA ALA 95 - H GLU 90 far 0 100 0 - 9.2-11.1 Violated in 1 structures by 0.03 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.89: HA LEU 86 + H GLU 90 OK 89 96 98 96 1.9-5.6 3087=70, 3088/404=51...(4) Violated in 12 structures by 0.28 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 2 out of 3 assignments used, quality = 0.94: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.9 3.0=100 HA GLU 85 + H GLU 90 OK 21 81 88 29 3.6-5.5 372/405=26, 325/1144=4 HA GLU 85 - H GLU 390 far 0 81 0 - 9.7-62.4 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 2 out of 9 assignments used, quality = 1.00: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.6 3.6=100 HA GLN 91 + H GLU 90 OK 58 65 100 88 4.9-5.4 3.0/403=65, 3.6/406=38...(5) HA GLN 82 - H GLU 390 far 0 97 0 - 5.6-66.0 HA LEU 65 - H GLU 90 far 0 71 0 - 7.7-22.1 HA LEU 65 - H GLU 390 far 0 71 0 - 8.0-53.1 HA ALA 115 - H GLU 90 far 0 99 0 - 8.7-11.4 HA GLN 82 - H GLU 90 far 0 97 0 - 8.9-11.6 QA GLY 106 - H GLU 90 far 0 98 0 - 9.5-15.1 HA ALA 116 - H GLU 90 far 0 87 0 - 9.8-12.5 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 12 assignments used, quality = 0.33: HD3 PRO 112 + H GLU 90 OK 33 65 75 68 4.2-6.7 470/404=42, 3758/1144=24...(4) HA LEU 84 - H GLU 90 far 9 90 10 - 6.2-7.8 HA2 GLY 94 - H GLU 90 far 8 78 10 - 5.3-8.9 HA LYS 80 - H GLU 90 far 2 97 3 - 6.2-14.6 HA3 GLY 94 - H GLU 90 far 0 98 0 - 6.5-9.0 HA LEU 93 - H GLU 90 far 0 65 0 - 6.8-7.8 HA ARG 66 - H GLU 90 far 0 81 0 - 7.3-18.9 HA LYS 80 - H GLU 390 far 0 97 0 - 7.8-63.8 HA LEU 62 - H GLU 90 far 0 100 0 - 7.9-18.6 HA ARG 66 - H GLU 390 far 0 81 0 - 8.3-57.1 HA GLU 113 - H GLU 90 far 0 85 0 - 9.7-11.9 HA LEU 62 - H GLU 390 far 0 100 0 - 10.0-56.0 Violated in 18 structures by 1.17 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.3-3.0 404=97, 1144/4.0=45...(7) H GLY 94 - H LEU 89 far 0 87 0 - 6.3-8.0 H GLY 94 - H GLN 101 far 0 70 0 - 7.5-9.6 H VAL 77 - H LEU 89 far 0 73 0 - 8.2-16.5 H ALA 63 - H LEU 89 far 0 60 0 - 8.8-15.6 H ALA 117 - H LEU 89 far 0 100 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLN 91 OK 99 99 100 99 2.4-2.9 420=85, 4.0/1158=34...(14) 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 5 assignments used, quality = 0.85: HA ARG 48 + HE21 GLN 91 OK 85 97 95 92 2.3-32.2 1996=68, 1995/1.7=57...(5) HA ARG 48 - HE21 GLN 391 far 5 97 5 - 2.1-43.7 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 8.6-23.6 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 9.2-12.6 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.4-13.5 Violated in 5 structures by 1.46 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 5 assignments used, quality = 0.97: HA GLN 91 + HE21 GLN 91 OK 93 100 100 93 2.0-4.2 1859=73, 1858/1.7=70...(4) HA PHE 92 + HE21 GLN 91 OK 53 81 90 73 2.7-7.5 3232/1064=27...(6) HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.7-35.8 HA ARG 46 - HE21 GLN 391 far 0 98 0 - 8.0-37.8 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 4 assignments used, quality = 0.86: HA ALA 95 + HE21 GLN 91 OK 86 95 93 98 3.8-7.5 ~1719=80, ~446=58...(6) HA LEU 87 - HE21 GLN 91 far 11 92 13 - 5.2-8.9 HA CYS 49 - HE21 GLN 391 far 4 85 5 - 3.8-39.8 HA CYS 49 - HE21 GLN 91 lone 1 85 90 1 3.7-33.8 Violated in 5 structures by 0.41 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.6-3.1 421=99, 444/429=53...(18) H LEU 62 - H PHE 92 far 0 81 0 - 6.4-14.2 H GLN 64 - H PHE 92 far 0 96 0 - 7.8-17.0 H LEU 62 - H PHE 392 far 0 81 0 - 8.3-52.4 H GLN 64 - H PHE 392 far 0 96 0 - 8.4-50.3 HE1 HIS 51 - H PHE 92 far 0 89 0 - 10.0-27.8 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.4-2.9 413=99, 1158/4.0=38...(14) H ALA 115 - H PHE 92 far 0 65 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.6-3.1 419=96, 429/444=52...(18) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.6-2.8 438=93, 4.0/1176=38...(18) HE1 HIS 51 - H GLY 94 far 0 89 0 - 9.4-29.4 H LEU 62 - H GLY 94 far 0 81 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + H ALA 95 OK 99 100 100 99 2.3-2.8 431=83, 1725/1111=37...(16) H ALA 61 - H ALA 95 far 0 97 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.9-4.2 4.6=100 H LEU 96 - H PHE 92 poor 19 71 28 - 5.7-7.1 H PHE 50 - H PHE 92 far 0 92 0 - 6.8-25.2 H PHE 50 - H PHE 392 far 0 92 0 - 6.9-46.2 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.6-7.9 HE22 GLN 59 - H PHE 92 far 0 100 0 - 9.8-12.9 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 6 assignments used, quality = 0.95: QE PHE 47 + H PHE 92 OK 95 100 95 100 4.0-19.5 2405/1171=77...(12) QE PHE 47 - H PHE 392 far 5 100 5 - 4.4-34.7 HZ2 TRP 72 - H PHE 392 far 0 100 0 - 7.5-54.2 H GLU 67 - H PHE 92 far 0 81 0 - 8.5-16.3 H GLU 67 - H PHE 392 far 0 81 0 - 8.8-51.6 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 9.4-24.1 Violated in 1 structures by 0.70 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 3 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.4-5.2 3241/2.9=73, 423/430=69...(10) HE21 GLN 101 - H PHE 92 far 0 100 0 - 7.3-8.8 HE21 GLN 59 - H PHE 92 far 0 100 0 - 9.8-13.3 Violated in 2 structures by 0.02 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.6 3.6=98, 3.0/413=55...(10) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.7-2.8 2.9=100 HA PRO 112 - H PHE 92 far 7 100 8 - 4.5-6.2 HB3 SER 111 - H PHE 92 far 0 92 0 - 7.7-10.5 HA GLN 105 - H PHE 92 far 0 100 0 - 8.9-12.4 HB3 SER 111 - H PHE 392 far 0 92 0 - 9.2-60.4 HA GLN 59 - H PHE 92 far 0 76 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 3 out of 5 assignments used, quality = 0.98: HA LEU 93 + H PHE 92 OK 96 100 100 96 5.2-5.6 3.0/421=74, 3.6/430=49...(8) HA LEU 62 + H PHE 92 OK 34 73 60 77 5.0-15.5 4.0/2317=46, 1852/4.6=29...(6) HA2 GLY 94 + H PHE 92 OK 29 100 30 98 5.4-7.0 3220/3.6=60, 2.9/430=55...(8) HA LEU 62 - H PHE 392 far 4 73 5 - 5.5-53.0 HA LEU 84 - H PHE 92 far 0 99 0 - 7.7-9.9 Violated in 20 structures by 0.41 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + H PHE 92 OK 83 89 100 94 2.2-2.6 4.0=56, 444/421=37...(12) HD2 ARG 66 - H PHE 92 far 0 100 0 - 6.7-13.7 HD2 ARG 78 - H PHE 392 far 0 78 0 - 7.1-63.0 HD2 ARG 66 - H PHE 392 far 0 100 0 - 9.2-54.2 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.6-4.4 419/422=76, 426/423=57...(11) Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.3-2.8 423=98, 1111/1725=37...(16) HE21 GLN 101 + H GLY 94 OK 20 100 23 89 4.2-6.0 3.5/1174=22, ~3302=21...(13) Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + H GLY 94 OK 100 100 100 100 3.7-4.3 445/423=79, 3.7/1725=58...(16) QD PHE 92 + H GLY 94 OK 93 93 100 99 4.4-5.6 2.7/437=61, 4.9/422=50...(12) Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 3 out of 3 assignments used, quality = 0.98: HE22 GLN 101 + H GLY 94 OK 95 96 100 99 3.9-5.3 3302/2.9=58, 3.5/1174=52...(11) HE21 GLN 91 + H GLY 94 OK 39 60 90 72 3.8-6.5 1720/1725=34...(5) HE22 GLN 105 + H GLY 94 OK 23 99 28 84 4.6-9.8 1231/1180=42...(6) Violated in 1 structures by 0.01 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.9-5.4 3.0/423=97, 2.1/1725=96...(6) HA LEU 87 - H GLY 94 far 0 100 0 - 7.0-8.5 HA GLU 41 - H GLY 94 far 0 60 0 - 8.8-29.2 Violated in 7 structures by 0.01 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.99: HA GLN 91 + H GLY 94 OK 90 98 100 91 3.3-4.1 3220/2.9=50, 1861=43...(6) HA PHE 92 + H GLY 94 OK 88 93 100 95 3.9-4.5 3.6/422=52, 3.0/437=41...(9) HA PRO 112 - H GLY 94 far 2 100 3 - 5.1-9.2 HA GLN 105 - H GLY 94 far 0 100 0 - 6.8-10.4 HB3 SER 111 - H GLY 94 far 0 92 0 - 8.6-12.9 Violated in 1 structures by 0.01 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 6 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.9 2.9=99, 3.5/423=35...(11) HA LEU 93 + H GLY 94 OK 94 96 100 98 3.4-3.5 3.6=56, 3.0/422=39...(20) HA3 GLY 94 + H GLY 94 OK 73 73 100 99 2.3-2.9 2.9=99, 3.5/423=35...(8) HA LEU 62 - H GLY 94 far 0 89 0 - 8.0-17.4 HA LEU 62 - H GLY 394 far 0 89 0 - 8.6-53.3 HA LYS 80 - H GLY 394 far 0 68 0 - 9.7-61.1 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.95: HB2 PHE 92 + H GLY 94 OK 95 100 100 95 4.2-5.3 444/422=74, 4.0/430=52...(5) HE2 LYS 80 - H GLY 394 far 0 85 0 - 9.2-62.1 Violated in 17 structures by 0.27 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.6-2.8 422=99, 1178/765=39...(18) H ALA 61 - H LEU 93 far 0 97 0 - 9.0-14.3 H ALA 117 - H LEU 93 far 0 85 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.98: H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-4.5 423/422=73, 3241/3.6=52...(13) HE21 GLN 101 + H LEU 93 OK 25 100 28 93 5.5-6.4 1199/4.0=45...(10) HE21 GLN 59 - H LEU 93 far 0 99 0 - 8.3-13.1 Violated in 1 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.3-3.6 2.7/444=70, 4.9=54...(22) H LEU 96 + H LEU 93 OK 78 87 95 95 4.7-5.5 4.7/768=34, 445/439=31...(14) HZ PHE 92 - H LEU 93 far 0 71 0 - 6.1-7.1 HE22 GLN 59 - H LEU 93 far 0 100 0 - 8.4-12.8 H PHE 50 - H LEU 93 far 0 78 0 - 8.9-24.3 H PHE 50 - H LEU 393 far 0 78 0 - 9.6-47.9 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 - H LEU 93 far 0 100 0 - 6.6-18.4 QE PHE 47 - H LEU 393 far 0 100 0 - 7.0-36.3 HZ2 TRP 72 - H LEU 393 far 0 100 0 - 8.5-55.8 H ARG 103 - H LEU 93 far 0 97 0 - 9.8-11.7 Violated in 20 structures by 2.14 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 3 out of 7 assignments used, quality = 0.99: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 82 98 93 90 4.2-5.5 3.6/421=53, 1863=35...(6) HA PRO 112 + H LEU 93 OK 23 100 30 78 2.5-6.7 3746/1173=31...(11) HA GLN 105 - H LEU 93 far 0 100 0 - 6.2-9.5 HB3 SER 111 - H LEU 93 far 0 92 0 - 6.7-10.2 QA GLY 106 - H LEU 93 far 0 65 0 - 9.6-12.5 HA GLN 59 - H LEU 93 far 0 76 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.7-2.8 3.0=100 HA2 GLY 94 + H LEU 93 OK 57 99 60 97 4.8-5.4 2.9/422=58, 1.8/3309=38...(14) HA LEU 84 - H LEU 93 far 0 95 0 - 9.4-11.4 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 = 0.94: HB2 PHE 92 + H LEU 93 OK 94 98 100 96 2.0-2.8 3249=50, 429/421=47...(14) HD2 ARG 78 - H LEU 393 far 0 57 0 - 6.6-64.7 HD2 ARG 66 - H LEU 93 far 0 100 0 - 7.7-13.4 HE2 LYS 80 - H LEU 393 far 0 96 0 - 9.1-63.5 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.92: H LEU 96 + H ALA 95 OK 92 100 100 92 1.9-2.8 452=46, 3.7/1111=43...(13) QD PHE 92 - H ALA 95 far 5 93 5 - 4.5-5.4 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.98: HE22 GLN 91 + H ALA 95 OK 98 100 100 98 3.5-6.1 1719/1111=83, ~416=46...(6) Violated in 9 structures by 0.29 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.97: HE22 GLN 101 + H ALA 95 OK 94 96 100 98 2.9-5.5 3302/3.5=54, 3306/3.5=46...(11) HE21 GLN 91 + H ALA 95 OK 53 60 90 98 3.3-6.7 1.7/446=73, ~1719=54...(8) HE22 GLN 105 - H ALA 95 far 2 99 3 - 5.9-10.5 Violated in 0 structures by 0.00 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.9-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 7.0-30.1 HA CYS 49 - H ALA 395 far 0 85 0 - 8.1-42.5 HA LEU 87 - H ALA 95 far 0 92 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 2 out of 4 assignments used, quality = 0.99: HA PHE 92 + H ALA 95 OK 96 99 100 97 3.0-3.8 3232/3.0=54, 3241=53...(11) HA GLN 91 + H ALA 95 OK 80 89 100 91 4.0-4.9 3220/3.5=44, 1860=37...(7) HA PRO 112 - H ALA 95 far 0 99 0 - 6.5-9.6 HA GLN 105 - H ALA 95 far 0 95 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 5 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 98 99 100 99 2.7-3.3 3.5=87, 2.9/423=54...(16) HA LEU 93 + H ALA 95 OK 91 96 100 96 3.5-4.6 3.6/423=45, 3274/1111=36...(17) HA3 GLY 94 + H ALA 95 OK 73 73 100 99 3.2-3.6 3.5=87, 2.9/423=54...(13) HA LEU 62 - H ALA 95 far 0 89 0 - 7.3-17.8 HA LEU 62 - H ALA 395 far 0 89 0 - 8.5-51.5 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 14 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.7-2.8 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.5-7.0 HA GLN 82 - H LEU 389 far 0 100 0 - 6.9-66.5 HA GLN 82 - H LEU 89 far 0 100 0 - 6.9-10.4 HA GLN 105 - H GLN 101 far 0 58 0 - 7.5-9.0 QA GLY 127 - H GLN 101 far 0 70 0 - 8.1-16.1 QA GLY 106 - H GLN 101 far 0 87 0 - 8.3-10.0 HA ALA 115 - H LEU 89 far 0 95 0 - 8.5-10.9 HA ALA 116 - H GLN 101 far 0 56 0 - 8.6-10.4 HA GLN 105 - H LEU 89 far 0 73 0 - 8.7-12.8 HA ALA 116 - H LEU 89 far 0 71 0 - 9.1-11.3 HA ALA 115 - H GLN 101 far 0 78 0 - 9.5-11.1 HA GLN 59 - H LEU 89 far 0 99 0 - 9.8-13.8 QA GLY 121 - H GLN 101 far 0 51 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 100 100 100 100 1.9-2.8 445=100, 1111/3.7=47...(13) HE21 GLN 101 + H LEU 96 OK 93 100 100 93 1.8-4.6 1194/1183=29...(19) HE21 GLN 59 - H LEU 96 far 0 100 0 - 8.3-13.2 Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.7-4.7 466=80, 3.6/469=78...(8) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 2 out of 8 assignments used, quality = 1.00: H ILE 100 + H GLN 101 OK 97 100 100 98 2.2-2.6 231=50, 3.0/474=29...(19) H ARG 103 + H GLN 101 OK 89 97 100 92 4.0-4.3 231=44, 3.7/1793=26...(18) QE PHE 47 - H LEU 89 far 0 87 0 - 5.3-18.8 QE PHE 47 - H LEU 389 far 0 87 0 - 5.3-38.1 HZ2 TRP 72 - H LEU 389 far 0 87 0 - 6.7-57.8 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 7.9-22.0 H GLU 67 - H LEU 89 far 0 64 0 - 8.5-16.6 H GLU 67 - H LEU 389 far 0 64 0 - 9.6-55.3 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 3 out of 5 assignments used, quality = 0.95: HA LEU 93 + HE21 GLN 101 OK 74 83 100 89 2.9-4.4 3.0/1199=33...(15) HA3 GLY 94 + HE21 GLN 101 OK 69 90 83 93 2.7-5.6 ~3302=36, 3306/1.7=35...(14) HA2 GLY 94 + HE21 GLN 101 OK 39 92 45 93 3.3-7.0 3302/1.7=44, 3303=31...(14) HA VAL 104 - HE21 GLN 101 far 0 71 0 - 5.6-10.1 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 9.8-18.3 Violated in 1 structures by 0.01 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 3 out of 5 assignments used, quality = 0.98: HA3 GLY 94 + HE22 GLN 101 OK 86 90 100 95 2.2-4.7 1.8/3302=53, 3306=41...(11) HA2 GLY 94 + HE22 GLN 101 OK 76 92 88 95 2.7-5.8 3302=52, 1.8/3306=43...(10) HA LEU 93 + HE22 GLN 101 OK 55 83 75 89 1.8-5.5 455/1.7=32, 4.9/3302=28...(11) HA VAL 104 - HE22 GLN 101 far 0 71 0 - 6.5-11.4 HA LYS 80 - HE22 GLN 401 far 0 87 0 - 9.7-59.9 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 1 assignment used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.8-3.3 467=99, 1793/3.0=50...(16) Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + H ALA 102 OK 95 100 100 95 3.5-4.4 230=48, 3.6/2033=31...(16) H ARG 103 + H ALA 102 OK 94 100 100 94 2.4-2.9 230=50, 242/1795=48...(16) Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.9-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.8-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 3 out of 6 assignments used, quality = 0.99: HA3 GLY 94 + H LEU 96 OK 84 90 100 93 3.5-5.2 3.5/445=63, 2.9/432=26...(9) HA2 GLY 94 + H LEU 96 OK 83 92 100 90 4.0-4.9 3.5/445=63, 2.9/432=26...(8) HA LEU 93 + H LEU 96 OK 82 83 100 99 3.1-4.0 3332/1188=48...(14) HA LEU 62 - H LEU 96 far 0 98 0 - 7.6-17.1 HA LEU 62 - H LEU 396 far 0 98 0 - 8.9-52.0 HA VAL 104 - H LEU 96 far 0 71 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.97: HA GLN 101 + H LEU 96 OK 97 100 98 100 4.6-6.3 3331/1188=74...(15) Violated in 20 structures by 0.79 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.4-5.1 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 7.6-24.2 QD ARG 103 - H LEU 96 far 0 97 0 - 9.5-12.0 HB2 PHE 50 - H LEU 396 far 0 68 0 - 9.7-45.7 Violated in 6 structures by 0.05 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.8-2.9 2.9=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.4-3.6 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.6-8.4 HA ARG 103 - H GLU 99 far 0 68 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 98 100 100 98 2.6-3.9 3.8/1190=68, 3445=66...(7) HD2 PRO 97 + H GLU 99 OK 48 83 65 89 5.4-6.9 3.6/1190=70, 3.0/1191=36...(7) QA GLY 128 - H GLU 99 far 5 100 5 - 3.2-20.1 HA GLU 54 - H GLU 99 far 0 99 0 - 8.8-21.9 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 2 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.7-4.7 453=100, 469/3.6=86...(8) H GLY 127 - H GLU 99 far 0 100 0 - 7.8-18.7 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.8-3.3 457=93, 3.0/1793=46...(16) H GLY 106 - H GLN 101 far 0 78 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 2 out of 5 assignments used, quality = 0.91: H LEU 96 + H GLN 101 OK 80 100 80 100 4.9-6.7 462/2.9=66, 1188/1140=64...(13) QD PHE 92 + H LEU 89 OK 56 77 73 100 5.3-7.1 3200/4.7=55, 142/4.4=52...(10) QD PHE 92 - H GLN 101 far 0 93 0 - 7.0-8.8 HE22 GLN 59 - H GLN 101 far 0 87 0 - 9.5-13.6 H LEU 96 - H LEU 89 far 0 87 0 - 9.6-11.4 Violated in 19 structures by 0.60 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 1 out of 7 assignments used, quality = 0.98: HA PRO 98 + H GLN 101 OK 98 100 100 98 3.5-4.6 3438=67, 3433/2.9=38...(12) HA LEU 86 - H LEU 89 far 5 51 10 - 3.9-6.3 HA GLU 99 - H GLN 101 far 0 96 0 - 5.1-5.5 HA ARG 103 - H GLN 101 far 0 85 0 - 6.8-7.2 HA GLU 76 - H LEU 89 far 0 44 0 - 7.9-18.1 HA LEU 86 - H LEU 389 far 0 51 0 - 9.6-62.1 HA LEU 118 - H GLN 101 far 0 60 0 - 9.6-11.3 Violated in 20 structures by 0.58 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 2 out of 17 assignments used, quality = 0.63: HD3 PRO 112 + H LEU 89 OK 48 51 100 95 2.1-4.6 2.3/3811=55, 2.3/3813=47...(10) HA LEU 84 + H LEU 89 OK 29 74 68 59 4.5-6.3 3020/4.6=31, 3017/366=26...(4) HA LEU 93 - H GLN 101 far 7 65 10 - 5.5-7.0 HA ARG 66 - H LEU 89 far 3 64 5 - 5.0-16.6 HA LEU 62 - H LEU 89 far 2 87 3 - 5.6-16.3 HA LYS 80 - H LEU 89 far 0 81 0 - 6.2-13.6 HA ARG 66 - H LEU 389 far 0 64 0 - 6.2-57.5 HA VAL 104 - H GLN 101 far 0 87 0 - 6.2-7.1 HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.3-9.5 HA LEU 93 - H LEU 89 far 0 51 0 - 7.0-8.8 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.3-10.1 HA2 GLY 94 - H LEU 89 far 0 62 0 - 7.4-10.7 HA GLU 113 - H LEU 89 far 0 68 0 - 7.5-10.2 HD3 PRO 112 - H LEU 389 far 0 51 0 - 7.8-61.4 HA LEU 62 - H LEU 389 far 0 87 0 - 8.4-56.5 HA3 GLY 94 - H LEU 89 far 0 83 0 - 8.5-10.9 HA LYS 80 - H LEU 389 far 0 81 0 - 8.8-64.1 Violated in 3 structures by 0.02 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.6-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 1 out of 8 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 99 4.6-5.7 3168/3.0=85, 3185/4.7=60...(8) HD2 ARG 66 - H LEU 89 far 2 97 3 - 6.4-12.4 HE2 LYS 80 - H LEU 89 far 0 85 0 - 7.6-17.0 HA CYS 69 - H LEU 89 far 0 90 0 - 8.4-21.5 HD2 ARG 66 - H LEU 389 far 0 97 0 - 8.4-57.6 HA CYS 69 - H LEU 389 far 0 90 0 - 8.9-53.9 HB2 PHE 92 - H GLN 101 far 0 87 0 - 9.2-11.1 HE2 LYS 80 - H LEU 389 far 0 85 0 - 9.8-65.1 Violated in 6 structures by 0.13 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 2 out of 12 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 97 98 100 99 3.5-3.6 3.6=99 HA PRO 112 + H LEU 89 OK 31 62 58 86 3.3-6.2 3.8/3811=30, 3.8/3813=25...(12) HB3 SER 111 - H LEU 89 far 8 84 10 - 4.3-8.0 HB3 SER 111 - H LEU 389 far 0 84 0 - 6.6-64.1 HA PHE 92 - H LEU 89 far 0 83 0 - 6.9-7.6 HA GLN 105 - H GLN 101 far 0 63 0 - 7.5-9.0 HD2 PRO 75 - H LEU 89 far 0 87 0 - 8.0-14.8 HA GLN 105 - H LEU 89 far 0 49 0 - 8.7-12.8 HA PHE 92 - H GLN 101 far 0 98 0 - 9.0-10.5 HB3 SER 79 - H LEU 389 far 0 86 0 - 9.7-69.0 QA GLY 121 - H GLN 101 far 0 71 0 - 9.8-11.0 HA PRO 112 - H GLN 101 far 0 78 0 - 10.0-13.0 Violated in 1 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.8-4.9 434/1194=76, 3523=71...(19) Violated in 4 structures by 0.05 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.85: HA PRO 98 + HE21 GLN 101 OK 85 100 85 100 3.7-6.6 3436=86, 478/1.7=78...(8) HA ARG 103 - HE21 GLN 101 far 0 85 0 - 7.3-11.1 HA GLU 99 - HE21 GLN 101 far 0 96 0 - 8.0-9.4 HA GLU 76 - HE21 GLN 401 far 0 57 0 - 9.6-61.1 HA LEU 118 - HE21 GLN 101 far 0 60 0 - 9.7-13.8 Violated in 19 structures by 0.66 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 3.3-5.9 475/1.7=87, 434/3.5=78...(15) HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 7.2-13.4 Violated in 16 structures by 0.49 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 1 out of 5 assignments used, quality = 0.81: HA PRO 98 + HE22 GLN 101 OK 81 100 83 98 3.8-7.7 476/1.7=82, 469/482=51...(6) HA ARG 103 - HE22 GLN 101 far 0 85 0 - 8.0-11.8 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.6-10.5 HA GLU 76 - HE22 GLN 401 far 0 57 0 - 9.5-60.6 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 10.0-27.6 Violated in 19 structures by 0.89 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 poor 17 97 33 52 2.9-5.5 3.5/3302=13, 3.5/3306=11...(11) Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 12 81 15 - 2.9-8.7 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.9-4.9 4109/1194=75, 2.9/475=68...(18) H ALA 116 - HE21 GLN 101 far 0 100 0 - 9.1-11.9 Violated in 6 structures by 0.06 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 5.3-5.9 481/1.7=95, 4109/1203=87...(14) H LEU 89 - HE22 GLN 101 far 0 99 0 - 8.9-12.7 H ALA 116 - HE22 GLN 101 far 0 100 0 - 9.0-13.3 Violated in 19 structures by 0.36 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 - H ALA 102 far 0 68 0 - 5.9-7.4 Violated in 20 structures by 2.29 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 3 out of 3 assignments used, quality = 1.00: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.9 2.9=100 HA PRO 98 + H ALA 102 OK 64 83 100 77 3.0-4.0 3438/467=26, 3437=24...(9) HA GLU 99 + H ALA 102 OK 35 97 50 72 4.4-5.0 2033=39, 2032/467=24...(8) Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 7 assignments used, quality = 0.94: H ARG 103 + H VAL 104 OK 94 97 100 97 2.1-2.6 495/637=32, 4.7=30...(21) H ILE 100 - H VAL 104 far 0 100 0 - 5.0-6.0 H TRP 72 - H GLU 41 far 0 62 0 - 6.1-18.2 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.2-13.9 H TRP 72 - H GLU 341 far 0 62 0 - 8.1-43.8 HZ2 TRP 72 - H GLU 341 far 0 85 0 - 9.0-47.7 QE PHE 47 - H GLU 41 far 0 85 0 - 9.5-12.5 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 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 1.9-4.5 491=99, 1233/4.0=50...(11) HE21 GLN 107 - H ARG 108 far 9 73 13 - 3.9-6.8 H SER 111 - H ARG 108 far 0 99 0 - 7.1-8.4 Violated in 5 structures by 0.12 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 1.6-4.0 489/1.7=78, 3588/2.7=62...(12) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 6.2-17.0 HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 7.1-12.1 HD2 PRO 97 - HE22 GLN 107 far 0 89 0 - 8.9-13.1 Violated in 1 structures by 0.01 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.97: HA VAL 104 + HE21 GLN 107 OK 97 100 98 100 1.8-3.9 488/1.7=75, 3588/2.7=60...(15) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 6.1-16.9 HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 6.2-13.2 HD2 PRO 97 - HE21 GLN 107 far 0 73 0 - 9.6-12.8 Violated in 1 structures by 0.10 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.85: H GLY 106 + H GLN 107 OK 85 99 100 86 2.3-2.8 4.7=59, 4.6/509=29...(5) H ALA 102 - H GLN 107 far 0 99 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.96: H ARG 108 + H GLN 107 OK 96 99 100 97 1.9-4.5 487=81, 4.0/1233=43...(11) H ARG 78 - H GLN 407 far 0 100 0 - 9.9-73.3 Violated in 5 structures by 0.19 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.3-2.8 4.7=100 HE21 GLN 107 + H GLY 106 OK 53 73 98 74 2.9-5.3 506/2.5=35, 6.9/490=32...(5) H SER 111 - H GLY 106 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.4-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.7-3.0 637=100, 728/3577=38...(13) H ALA 115 - H GLN 105 far 0 73 0 - 7.8-11.6 H GLY 121 - H GLN 105 far 0 100 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.86: H ARG 103 + H GLN 105 OK 86 87 100 99 3.5-4.4 486/637=73, 3.6/513=57...(10) H ILE 100 - H GLN 105 far 0 95 0 - 7.0-8.4 Violated in 6 structures by 0.04 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 2.4-4.7 1591=92, 1587/3.9=73...(10) HA PRO 98 - HE21 GLN 105 far 3 63 5 - 5.8-8.5 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.5-10.8 Violated in 1 structures by 0.03 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 2.7-5.9 496/1.7=84, 1587/3.9=77...(10) HA PRO 98 - HE22 GLN 105 poor 7 83 28 31 5.5-10.0 4094/1229=17...(3) HA GLU 99 - HE22 GLN 105 far 0 97 0 - 9.2-12.3 Violated in 5 structures by 0.14 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.1-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.9 3.0=100 HA PRO 75 - H ARG 408 far 0 98 0 - 7.4-71.4 HA PRO 75 - H ARG 108 far 0 98 0 - 8.2-29.1 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 ARG 74 - H ARG 108 far 0 98 0 - 4.9-26.2 HA ARG 74 - H ARG 408 far 0 98 0 - 5.4-67.3 HA ALA 102 - H ARG 108 far 0 98 0 - 7.8-12.1 Violated in 20 structures by 5.58 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 11 assignments used, quality = 0.50: HA GLN 105 + H ARG 108 OK 50 95 80 67 2.6-7.4 3632/4.5=44, 527/491=28...(4) HB3 SER 79 - H ARG 408 far 5 97 5 - 5.2-77.5 HD2 PRO 75 - H ARG 408 far 5 95 5 - 4.4-67.9 HD2 PRO 75 - H ARG 108 far 5 95 5 - 4.4-27.0 HA GLN 71 - H ARG 108 far 0 99 0 - 6.1-28.8 QA GLY 127 - H ARG 108 far 0 85 0 - 6.3-17.2 QA GLY 121 - H ARG 108 far 0 97 0 - 8.1-14.9 HA GLN 71 - H ARG 408 far 0 99 0 - 8.7-62.6 HA PRO 112 - H ARG 108 far 0 99 0 - 9.3-12.0 HA ILE 100 - H ARG 108 far 0 73 0 - 9.5-14.0 HB3 SER 111 - H ARG 408 far 0 99 0 - 9.9-72.3 Violated in 9 structures by 0.62 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.74: HD2 PRO 109 + H ARG 108 OK 74 78 100 94 2.6-4.4 4.8=53, 1.8/3709=51...(10) HA ARG 70 - H ARG 108 far 0 76 0 - 7.4-24.2 HA ARG 70 - H ARG 408 far 0 76 0 - 8.4-65.9 Violated in 5 structures by 0.05 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 6 assignments used, quality = 0.00: QD ARG 74 - H ARG 408 far 5 99 5 - 4.1-47.0 QD ARG 74 - H ARG 108 far 5 99 5 - 4.5-26.8 HD3 PRO 75 - H ARG 408 far 4 71 5 - 6.1-68.2 HD2 ARG 70 - H ARG 108 far 2 71 3 - 4.4-26.4 HD2 ARG 70 - H ARG 408 far 2 71 3 - 4.8-64.6 HD3 PRO 75 - H ARG 108 far 2 71 3 - 6.0-25.6 Violated in 17 structures by 10.41 A. Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 4 out of 8 assignments used, quality = 0.99: QA GLY 106 + HE22 GLN 107 OK 92 100 100 92 3.1-5.8 506/1.7=51, ~1232=47...(7) HA ALA 115 + HE22 GLN 107 OK 57 95 80 75 4.2-8.3 3937/3914=50...(3) HA GLN 105 + HE22 GLN 107 OK 47 73 88 73 4.8-6.9 2.9/512=64, 506/1.7=11...(5) QA GLY 127 + HE22 GLN 107 OK 29 87 48 70 4.2-13.6 4.4/1241=58, 506/1.7=19 QA GLY 121 - HE22 GLN 107 poor 13 65 20 - 5.2-9.7 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 7.8-11.2 HA LEU 89 - HE22 GLN 107 far 0 93 0 - 9.8-14.1 HA GLN 71 - HE22 GLN 107 far 0 60 0 - 9.9-29.4 Violated in 2 structures by 0.00 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 2.7-5.5 1424/2.7=94, 508/1.7=88...(6) HA ARG 108 - HE22 GLN 107 far 7 87 8 - 4.1-8.0 HA LEU 122 - HE22 GLN 107 lone 2 76 70 4 4.8-11.0 508/1.7=3 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 8.2-13.7 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 9.4-15.0 Violated in 3 structures by 0.04 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 6 assignments used, quality = 0.00: QD ARG 74 - HE21 GLN 407 far 0 90 0 - 8.6-44.9 QD ARG 124 - HE21 GLN 107 far 0 97 0 - 9.1-16.0 HD3 PRO 97 - HE21 GLN 107 far 0 71 0 - 9.1-13.1 HD2 ARG 70 - HE21 GLN 107 far 0 89 0 - 9.4-28.2 QD ARG 74 - HE21 GLN 107 far 0 90 0 - 9.5-29.0 HD2 ARG 70 - HE21 GLN 407 far 0 89 0 - 9.9-63.3 Violated in 20 structures by 4.55 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 2 out of 6 assignments used, quality = 0.93: QA GLY 106 + HE21 GLN 107 OK 90 100 98 93 2.5-6.0 4.4/508=50, ~1232=45...(7) QA GLY 127 + HE21 GLN 107 OK 33 97 50 69 3.3-14.0 4.4/1237=61, 4.4/1238=12 HA GLN 105 - HE21 GLN 107 poor 19 89 28 78 4.5-7.2 ~512=44, 3601/3584=21...(6) HA ALA 115 - HE21 GLN 107 far 12 83 15 - 4.9-8.7 QA GLY 121 - HE21 GLN 107 far 4 83 5 - 5.7-9.5 HA PRO 112 - HE21 GLN 107 far 0 76 0 - 9.8-14.0 Violated in 8 structures by 0.15 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.86: HA LEU 118 + HE21 GLN 107 OK 70 99 80 88 3.6-7.2 3.0/1239=64, 887/1240=39...(5) HA ARG 103 + HE21 GLN 107 OK 55 100 98 57 3.6-6.0 3570/489=26, 4.4/1240=24...(5) HA GLU 67 - HE21 GLN 107 far 0 65 0 - 9.6-24.9 Violated in 1 structures by 0.06 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 107 + HE21 GLN 107 OK 99 99 100 99 4.1-5.5 1424/2.7=85, 504/1.7=64...(6) HA LEU 122 - HE21 GLN 107 lone 4 76 70 7 4.3-10.1 4.1/1240=5, 504/1.7=1 HA ARG 108 - HE21 GLN 107 far 2 87 3 - 4.3-8.6 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 7.6-12.6 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 8.8-15.3 Violated in 14 structures by 0.30 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.97: H GLN 105 + H GLN 107 OK 97 99 100 98 3.9-4.5 3.6/528=74, 4.6/490=63...(8) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.0-11.6 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 9.2-12.1 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 9.3-15.7 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.75: H GLN 105 + HE22 GLN 107 OK 75 92 93 88 4.3-6.4 3.6/488=68, 4.6/1243=33...(8) Violated in 15 structures by 0.36 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 99 3.8-4.4 1594=69, 1587/1216=63...(11) HA PRO 98 - H GLN 105 far 0 83 0 - 7.2-8.6 HA GLU 99 - H GLN 105 far 0 97 0 - 7.9-9.7 Violated in 20 structures by 0.33 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.9 2.9=100 QA GLY 106 + H GLN 105 OK 41 65 98 65 4.2-4.7 4.5/1216=34, 2.9/509=26...(6) QA GLY 127 - H GLN 105 far 0 97 0 - 7.3-16.4 HA PRO 112 - H GLN 105 far 0 100 0 - 8.9-12.7 QA GLY 121 - H GLN 105 far 0 100 0 - 9.2-11.2 HD2 PRO 75 - H GLN 405 far 0 81 0 - 9.5-63.8 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 3 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 - 7.3-10.2 HD2 PRO 97 - H GLN 105 far 0 89 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.84: HA GLN 101 + H GLN 105 OK 84 85 100 99 3.1-4.5 738/637=66, 3598/3577=53...(11) HD3 PRO 109 - H GLN 105 poor 20 85 55 42 4.9-7.2 3597/3.7=23, 529/509=13...(4) Violated in 1 structures by 0.01 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 7 assignments used, quality = 0.82: HA GLN 105 + HE21 GLN 105 OK 82 83 100 99 3.0-5.1 460/2.9=78, 520/1.7=66...(7) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.5-9.6 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 7.6-12.9 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.4-11.9 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 9.1-13.6 HD2 PRO 75 - HE21 GLN 405 far 0 99 0 - 9.9-63.0 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 9.9-18.8 Violated in 3 structures by 0.02 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 40 - HE21 GLN 105 far 0 100 0 - 8.6-30.4 Violated in 20 structures by 21.41 A. Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 - HE21 GLN 105 far 2 99 3 - 6.7-13.9 Violated in 20 structures by 5.42 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.4-5.8 460/2.9=94, 517/1.7=90...(7) HA GLN 91 - HE22 GLN 105 far 0 89 0 - 7.6-13.4 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 8.2-13.1 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 8.2-11.0 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 9.8-14.9 Violated in 7 structures by 0.07 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.62: HA LEU 93 + HE22 GLN 105 OK 62 97 70 91 3.8-8.5 881/1231=73, 4.0/1230=58...(5) HA2 GLY 94 - HE22 GLN 105 poor 10 92 53 21 4.2-9.4 2.9/433=12, 1.8/3306=9 Violated in 13 structures by 0.89 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.94: HA ALA 102 + H GLY 106 OK 94 98 100 96 4.2-6.0 1587/4.0=77, 513/4.6=66...(5) HA PRO 98 - H GLY 106 far 0 83 0 - 8.9-10.8 HA GLU 99 - H GLY 106 far 0 97 0 - 9.2-10.7 HA ARG 74 - H GLY 406 far 0 98 0 - 10.0-66.0 Violated in 12 structures by 0.32 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 5.9-17.1 QA GLY 121 - H GLY 106 far 0 100 0 - 8.5-11.9 HD2 PRO 75 - H GLY 406 far 0 63 0 - 8.6-66.5 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 5 assignments used, quality = 0.70: HA VAL 104 + H GLY 106 OK 70 85 100 82 3.5-4.2 528/490=76, ~3609=18, 489/492=9 QA GLY 128 - H GLY 106 poor 16 78 20 - 4.7-18.4 HD2 PRO 126 - H GLY 106 far 0 99 0 - 8.3-20.0 HA3 GLY 94 - H GLY 106 far 0 63 0 - 9.3-12.7 HD2 PRO 97 - H GLY 106 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 2 out of 3 assignments used, quality = 0.97: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 + H GLN 107 OK 47 71 78 86 4.1-5.3 3.0/491=52, 3.8/529=33...(10) HA PRO 75 - H GLN 407 far 0 98 0 - 9.4-69.7 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 107 far 0 99 0 - 6.9-8.3 HA ARG 74 - H GLN 407 far 0 99 0 - 8.0-66.8 HA ARG 74 - H GLN 107 far 0 99 0 - 9.0-27.8 Violated in 20 structures by 3.50 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.97: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.9=100 HA GLN 105 + H GLN 107 OK 80 100 100 80 3.1-4.4 3.6/490=39, 500/491=29...(8) QA GLY 127 - H GLN 107 far 0 100 0 - 4.9-16.3 HD2 PRO 75 - H GLN 407 far 0 63 0 - 6.6-67.3 QA GLY 121 - H GLN 107 far 0 100 0 - 7.6-12.4 HD2 PRO 75 - H GLN 107 far 0 63 0 - 8.1-28.4 HB3 SER 79 - H GLN 407 far 0 71 0 - 8.9-76.7 HA GLN 71 - H GLN 107 far 0 99 0 - 9.8-28.7 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.80: HA VAL 104 + H GLN 107 OK 80 85 100 94 2.9-4.6 3.6/509=41, 3588/1232=40...(10) QA GLY 128 - H GLN 107 far 8 78 10 - 5.0-18.0 HD2 PRO 126 - H GLN 107 far 0 99 0 - 8.7-20.0 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.0-10.7 HA LYS 80 - H GLN 407 far 0 68 0 - 9.6-71.6 Violated in 4 structures by 0.05 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.89: HD3 PRO 109 + H GLN 107 OK 89 97 100 92 2.6-5.5 4.8/491=48, 3616/3.4=47...(11) Violated in 6 structures by 0.19 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 3 assignments used, quality = 0.00: QD ARG 103 - H GLN 107 far 9 87 10 - 4.6-8.3 HD2 ARG 70 - H GLN 407 far 0 100 0 - 7.0-64.0 HD2 ARG 70 - H GLN 107 far 0 100 0 - 8.1-27.1 Violated in 19 structures by 1.96 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.72: H VAL 119 + H LEU 118 OK 72 100 100 72 2.4-2.9 1310/4.1=25, 1311/4.1=25...(7) H VAL 119 - H ARG 123 far 0 46 0 - 5.7-6.5 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.8-3.1 599=100, 807/1312=42...(7) Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: H ALA 116 + H ALA 117 OK 100 100 100 100 2.6-2.9 631=85, 981/1294=50...(17) H GLN 59 - H ALA 117 far 0 85 0 - 5.8-7.8 H LEU 68 - H ALA 117 far 0 100 0 - 8.3-17.4 H GLY 127 - H ALA 117 far 0 85 0 - 8.6-18.5 H LEU 89 - H ALA 117 far 0 100 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.95: H GLU 114 + H ALA 115 OK 95 100 100 95 2.3-2.6 1277/3859=33...(15) H LEU 118 - H ALA 115 far 0 100 0 - 4.6-5.3 H GLU 114 - H ALA 415 far 0 100 0 - 9.5-67.8 H GLN 82 - H ALA 115 far 0 87 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 2.1-2.9 536=86, 3827/1280=38...(15) H GLY 110 - H GLU 114 far 0 100 0 - 4.9-6.7 H GLU 113 - H GLU 414 far 0 99 0 - 5.5-65.8 H GLY 110 - H GLU 414 far 0 100 0 - 5.5-70.3 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 4 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.1-2.9 535=99, 1280/3827=44...(15) H GLU 114 - H GLU 413 far 0 100 0 - 5.5-65.8 H GLN 82 - H GLU 113 far 0 87 0 - 7.7-13.9 H LEU 118 - H GLU 113 far 0 100 0 - 7.9-8.9 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 99 100 100 100 1.8-3.0 538=81, 560/553=41...(23) H GLU 113 - H SER 111 poor 20 99 20 - 4.5-5.8 H GLY 110 - H SER 411 far 0 100 0 - 5.7-71.4 H GLU 113 - H SER 411 far 0 99 0 - 8.2-66.2 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 1.8-3.0 537=99, 553/560=47...(23) H SER 111 - H GLY 410 far 0 99 0 - 5.7-71.4 H GLN 107 - H GLY 110 far 0 92 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.89: H GLU 114 + H GLY 110 OK 89 100 90 99 4.9-6.7 563/537=82, 534/540=62...(11) H GLU 114 - H GLY 410 far 5 100 5 - 5.5-70.3 H LEU 118 - H GLY 110 far 0 98 0 - 7.3-9.4 H GLN 82 - H GLY 410 far 0 71 0 - 8.3-71.7 H GLN 82 - H GLY 110 far 0 71 0 - 8.5-15.2 Violated in 18 structures by 0.86 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.95: H ALA 115 + H GLY 110 OK 95 95 100 100 4.0-6.0 566/537=78, 573/560=73...(17) H ALA 115 - H GLY 410 far 0 95 0 - 7.6-69.7 H GLN 91 - H GLY 110 far 0 90 0 - 8.6-11.6 H GLY 128 - H GLY 110 far 0 99 0 - 9.2-22.7 H ARG 70 - H GLY 410 far 0 63 0 - 9.5-61.5 Violated in 9 structures by 0.28 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.2-4.4 563=100, 1277/3857=62...(14) H GLU 114 - H SER 411 far 0 100 0 - 6.8-68.8 H LEU 118 - H SER 111 far 0 100 0 - 7.4-8.5 H GLN 82 - H SER 111 far 0 87 0 - 7.5-14.0 H GLN 82 - H SER 411 far 0 87 0 - 8.9-70.2 Violated in 11 structures by 0.13 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.0-4.0 566=100, 534/563=66...(18) H GLN 91 - H SER 111 far 0 73 0 - 7.8-10.7 H ALA 115 - H SER 411 far 0 100 0 - 8.1-68.3 H ARG 70 - H SER 411 far 0 83 0 - 8.7-60.0 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.5-4.1 534/535=83, 567/3.0=70...(14) H ALA 115 - H GLU 413 far 0 100 0 - 7.5-65.1 H GLN 91 - H GLU 113 far 0 73 0 - 7.7-10.4 H ARG 70 - H GLU 113 far 0 83 0 - 8.0-13.1 H ARG 70 - H GLU 413 far 0 83 0 - 9.6-56.5 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 2 out of 6 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.3-4.8 634=95, 565/543=71...(13) H LEU 89 + H GLU 113 OK 22 100 25 87 5.5-7.8 3811/3812=47...(6) H ALA 116 - H GLU 413 far 0 100 0 - 7.7-63.6 H LEU 68 - H GLU 113 far 0 100 0 - 7.9-13.6 H LEU 89 - H GLU 413 far 0 100 0 - 8.7-62.0 H GLN 59 - H GLU 113 far 0 85 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HA SER 111 + H GLU 113 OK 99 100 100 99 4.1-5.1 3.0/550=74, 3732/549=68...(8) HA SER 111 - H GLU 413 far 0 100 0 - 6.5-64.5 Violated in 11 structures by 0.20 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 11 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 112 + H GLU 113 OK 95 100 100 95 2.6-4.0 1.8/549=57, 2.3/3812=31...(14) HA LEU 62 - H GLU 113 far 2 83 3 - 4.3-10.9 HA GLU 113 - H GLU 413 far 0 100 0 - 4.9-63.5 HD3 PRO 112 - H GLU 413 far 0 100 0 - 5.0-62.3 HA2 GLY 110 - H GLU 413 far 0 87 0 - 5.4-69.4 HA2 GLY 110 - H GLU 113 far 0 87 0 - 5.4-8.2 HA ARG 66 - H GLU 113 far 0 100 0 - 5.5-11.4 HA LEU 62 - H GLU 413 far 0 83 0 - 6.4-57.5 HA ARG 66 - H GLU 413 far 0 100 0 - 6.9-58.3 HA LYS 80 - H GLU 113 far 0 97 0 - 8.5-16.9 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 2 out of 11 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.3-3.6 3.6=100 HB3 SER 111 + H GLU 113 OK 90 92 100 98 2.1-4.3 1.8/550=72, 3.0/545=46...(11) HA GLN 82 - H GLU 113 far 0 68 0 - 6.2-14.9 HA PRO 112 - H GLU 413 far 0 100 0 - 6.3-61.7 HA GLN 59 - H GLU 113 far 0 76 0 - 6.3-8.7 HB3 SER 111 - H GLU 413 far 0 92 0 - 6.5-65.1 HD2 PRO 75 - H GLU 113 far 0 81 0 - 7.1-17.7 HA PHE 92 - H GLU 113 far 0 93 0 - 7.7-10.2 HA GLN 59 - H GLU 413 far 0 76 0 - 8.4-59.8 HB3 SER 79 - H GLU 113 far 0 87 0 - 9.2-17.4 HA GLN 91 - H GLU 113 far 0 98 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-3.0 3771/1268=43...(13) HA ALA 63 - H GLU 113 far 5 71 8 - 5.2-9.8 HD2 PRO 112 - H GLU 413 far 5 99 5 - 3.9-63.5 HA ARG 74 - H GLU 113 far 0 99 0 - 7.9-16.6 HA GLN 64 - H GLU 113 far 0 99 0 - 8.0-14.6 HA ALA 63 - H GLU 413 far 0 71 0 - 8.2-57.9 Violated in 1 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.92: HB2 SER 111 + H GLU 113 OK 92 100 100 92 2.6-4.6 3.0/545=48, 3763/549=46...(5) HB2 SER 111 - H GLU 413 far 5 100 5 - 5.1-65.5 HA ARG 108 - H GLU 413 far 0 100 0 - 8.0-70.1 HA ALA 61 - H GLU 113 far 0 100 0 - 8.8-14.1 HA ARG 108 - H GLU 113 far 0 100 0 - 9.5-12.1 Violated in 12 structures by 0.26 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 2.3-2.9 2.9=100 HA SER 111 - H SER 411 far 0 100 0 - 6.3-67.9 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 3.87 A): 1 out of 7 assignments used, quality = 0.96: HA PRO 109 + H SER 111 OK 96 97 100 100 3.5-4.8 2.3/1261=67, 560/537=67...(13) HB2 SER 79 - H SER 411 far 0 63 0 - 6.3-72.7 HA PRO 109 - H SER 411 far 0 97 0 - 6.4-73.0 HA SER 79 - H SER 111 far 0 63 0 - 7.8-18.2 HA SER 79 - H SER 411 far 0 63 0 - 8.6-72.3 HB2 SER 79 - H SER 111 far 0 63 0 - 9.6-16.3 HA LEU 87 - H SER 111 far 0 78 0 - 9.8-12.0 Violated in 17 structures by 0.46 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.96: HB2 SER 111 + H SER 111 OK 96 100 100 96 3.1-4.1 4.1=75, 1.8/557=39...(7) HB2 SER 111 - H SER 411 far 5 100 5 - 4.3-67.9 HA ARG 108 - H SER 111 far 5 100 5 - 5.0-7.1 HA ARG 108 - H SER 411 far 0 100 0 - 8.4-72.9 HA GLN 107 - H SER 111 far 0 90 0 - 8.8-10.4 Violated in 9 structures by 0.16 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 2 out of 5 assignments used, quality = 0.77: HA GLU 114 + H SER 111 OK 60 100 60 100 4.7-6.0 2.5/3857=77, 2.9/563=64...(8) HA GLU 85 + H SER 111 OK 44 98 50 90 4.1-8.0 2.5/3041=63, 326/3039=46...(4) HA GLU 85 - H SER 411 far 0 98 0 - 7.1-67.3 HA GLU 114 - H SER 411 far 0 100 0 - 7.7-70.7 HA ALA 63 - H SER 411 far 0 85 0 - 9.2-60.8 Violated in 19 structures by 0.80 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 2 out of 10 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 99 100 100 99 2.5-4.0 4.1=86, 1.8/554=79...(9) HA PRO 112 + H SER 111 OK 80 93 98 87 4.9-5.2 3804/566=37, 3731/2.9=30...(9) HB3 SER 111 - H SER 411 far 0 100 0 - 6.0-68.3 HD2 PRO 75 - H SER 411 far 0 99 0 - 6.2-63.9 HA GLN 105 - H SER 111 far 0 83 0 - 6.5-9.5 HD2 PRO 75 - H SER 111 far 0 99 0 - 7.1-19.7 HB3 SER 79 - H SER 411 far 0 100 0 - 7.4-73.6 HB3 SER 79 - H SER 111 far 0 100 0 - 8.4-17.2 HA PHE 92 - H SER 111 far 0 100 0 - 9.4-11.8 HA PRO 112 - H SER 411 far 0 93 0 - 9.7-65.2 Violated in 2 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 2 out of 15 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 OK 93 97 100 96 4.7-5.0 4.8=44, 4.6/554=34...(11) HA2 GLY 110 - H SER 411 far 5 100 5 - 2.8-72.7 HA GLU 81 - H SER 411 far 0 89 0 - 5.4-67.9 HA LYS 80 - H SER 111 far 0 68 0 - 5.6-15.7 HA GLU 113 - H SER 111 far 0 87 0 - 6.4-7.3 HA GLU 81 - H SER 111 far 0 89 0 - 6.5-15.5 HA LYS 80 - H SER 411 far 0 68 0 - 6.6-68.4 HA ARG 66 - H SER 411 far 0 90 0 - 7.1-62.2 HD3 PRO 112 - H SER 411 far 0 97 0 - 7.3-65.5 QA GLY 128 - H SER 111 far 0 78 0 - 7.7-21.3 HA ARG 66 - H SER 111 far 0 90 0 - 8.4-12.4 HA VAL 104 - H SER 111 far 0 85 0 - 8.7-10.9 HA3 GLY 94 - H SER 111 far 0 63 0 - 9.9-14.3 HA GLU 113 - H SER 411 far 0 87 0 - 10.0-66.1 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.4-5.4 2.9/537=96, ~3722=49...(11) HA SER 111 - H GLY 410 far 0 90 0 - 6.7-69.3 Violated in 1 structures by 0.01 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 1 out of 6 assignments used, quality = 0.94: HA PRO 109 + H GLY 110 OK 94 97 100 98 2.2-3.6 3693=75, 2.3/1255=38...(14) HB2 SER 79 - H GLY 410 far 3 63 5 - 4.3-74.1 HA SER 79 - H GLY 110 far 0 63 0 - 6.3-19.6 HA SER 79 - H GLY 410 far 0 63 0 - 6.8-73.7 HA PRO 109 - H GLY 410 far 0 97 0 - 7.3-74.4 HB2 SER 79 - H GLY 110 far 0 63 0 - 8.6-17.6 Violated in 20 structures by 0.44 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 3 out of 5 assignments used, quality = 0.95: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.5 2.9=100 HB2 SER 111 + H GLY 110 OK 31 95 38 89 4.5-6.8 4.1/537=40, ~3722=29...(9) HA ARG 108 + H GLY 110 OK 27 85 80 39 3.1-5.2 4.9/560=31, 1276/1256=7 HB2 SER 111 - H GLY 410 far 5 95 5 - 4.1-69.3 HA3 GLY 110 - H GLY 410 far 0 90 0 - 6.4-73.6 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 13 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.3-3.0 2.9=100 HA LYS 80 - H GLY 110 far 2 68 3 - 4.4-17.5 HA2 GLY 110 - H GLY 410 far 0 100 0 - 4.8-74.1 HA LYS 80 - H GLY 410 far 0 68 0 - 4.9-69.8 HA GLU 81 - H GLY 410 far 0 89 0 - 5.6-69.4 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.5-7.9 HA GLU 81 - H GLY 110 far 0 89 0 - 7.2-16.6 QA GLY 128 - H GLY 110 far 0 78 0 - 7.3-20.6 HD3 PRO 112 - H GLY 410 far 0 97 0 - 8.0-67.0 HA VAL 104 - H GLY 110 far 0 85 0 - 8.0-9.7 HA GLU 113 - H GLY 110 far 0 87 0 - 8.2-9.7 HA GLU 113 - H GLY 410 far 0 87 0 - 8.4-67.5 HA ARG 66 - H GLY 410 far 0 90 0 - 8.8-63.7 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.2-4.4 541=94, 3857/1277=60...(14) H SER 111 - H GLU 414 far 0 100 0 - 6.8-68.8 Violated in 13 structures by 0.18 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.5-4.1 543=80, 535/534=74...(14) H GLY 110 + H ALA 115 OK 65 97 68 100 4.0-6.0 537/566=58, 3693/573=53...(17) H GLU 113 - H ALA 415 far 0 100 0 - 7.5-65.1 H GLY 110 - H ALA 415 far 0 97 0 - 7.6-69.7 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.4-2.6 630=61, 1691/3.1=45...(16) H LEU 89 - H ALA 115 far 0 100 0 - 6.6-8.9 H GLN 59 - H ALA 115 far 0 85 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.0-4.0 542=86, 563/534=61...(18) H SER 111 - H ALA 415 far 0 100 0 - 8.1-68.3 H GLN 107 - H ALA 115 far 0 99 0 - 8.3-10.3 Violated in 3 structures by 0.02 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 1 out of 14 assignments used, quality = 0.99: HA GLU 113 + H ALA 115 OK 99 100 100 99 4.0-4.5 3.5/534=70, 3842/1285=59...(9) HA2 GLY 110 - H ALA 415 far 4 87 5 - 5.4-71.5 HD3 PRO 112 - H ALA 115 far 2 100 3 - 5.2-6.0 HA2 GLY 110 - H ALA 115 far 2 87 3 - 4.8-6.8 HA LEU 62 - H ALA 115 far 0 83 0 - 6.9-11.0 HA VAL 104 - H ALA 115 far 0 100 0 - 7.4-9.8 HD3 PRO 112 - H ALA 415 far 0 100 0 - 8.2-64.4 HA ARG 66 - H ALA 415 far 0 100 0 - 8.3-60.5 HA GLU 113 - H ALA 415 far 0 100 0 - 8.4-65.1 HA ARG 66 - H ALA 115 far 0 100 0 - 8.6-12.2 HA LEU 62 - H ALA 415 far 0 83 0 - 8.9-59.7 HA LYS 80 - H ALA 115 far 0 97 0 - 9.2-18.3 HA LYS 80 - H ALA 415 far 0 97 0 - 9.4-67.0 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.9-12.6 Violated in 20 structures by 0.27 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLU 85 - H ALA 115 far 0 90 0 - 6.7-9.7 HA ALA 63 - H ALA 415 far 0 96 0 - 8.1-59.7 HA ALA 63 - H ALA 115 far 0 96 0 - 8.2-12.3 HA GLU 85 - H ALA 415 far 0 90 0 - 9.4-65.9 HA GLU 114 - H ALA 415 far 0 100 0 - 9.9-69.7 HD2 PRO 58 - H ALA 115 far 0 100 0 - 9.9-13.1 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 9 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.9 3.0=100 HA ALA 116 - H ALA 115 far 0 71 0 - 5.0-5.2 HA LEU 89 - H ALA 115 far 0 93 0 - 5.0-7.0 HA GLN 105 - H ALA 115 far 0 73 0 - 6.6-10.5 HA GLN 59 - H ALA 115 far 0 99 0 - 6.7-8.5 HA GLN 82 - H ALA 115 far 0 100 0 - 7.5-15.4 QA GLY 121 - H ALA 115 far 0 65 0 - 9.5-10.4 QA GLY 106 - H ALA 115 far 0 100 0 - 9.9-11.6 QA GLY 127 - H ALA 115 far 0 87 0 - 10.0-18.5 Violated in 0 structures by 0.00 A. Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 2.9=100 HA GLU 85 - H GLU 114 far 0 73 0 - 6.2-9.3 HA ALA 63 - H GLU 414 far 0 100 0 - 6.6-60.4 HA ALA 63 - H GLU 114 far 0 100 0 - 7.4-11.6 HA GLU 85 - H GLU 414 far 0 73 0 - 8.2-66.4 HA GLU 114 - H GLU 414 far 0 97 0 - 8.6-70.4 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 2 out of 12 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.6 3.5=100 HD3 PRO 112 + H GLU 114 OK 62 96 75 87 4.2-5.6 4.8/563=37, 3.8/572=34...(6) HA2 GLY 110 - H GLU 414 far 4 71 5 - 4.0-72.1 HA2 GLY 110 - H GLU 114 far 4 71 5 - 4.0-6.9 HD3 PRO 112 - H GLU 414 far 0 96 0 - 6.2-65.0 HA GLU 113 - H GLU 414 far 0 100 0 - 6.4-65.8 HA LEU 62 - H GLU 114 far 0 95 0 - 6.7-10.2 HA ARG 66 - H GLU 414 far 0 99 0 - 6.8-61.0 HA LEU 62 - H GLU 414 far 0 95 0 - 7.2-60.2 HA ARG 66 - H GLU 114 far 0 99 0 - 8.0-11.8 HA LYS 80 - H GLU 114 far 0 100 0 - 8.6-17.3 HA VAL 104 - H GLU 114 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.6-5.1 2.9/563=88, 545/535=73...(9) HA SER 111 - H GLU 414 far 0 100 0 - 8.1-67.1 Violated in 2 structures by 0.01 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 109 + H ALA 115 OK 100 100 100 100 2.6-5.4 2.3/1283=89, 2.3/3704=79...(13) HA PRO 109 - H ALA 415 far 0 100 0 - 7.7-71.8 HB2 SER 79 - H ALA 415 far 0 81 0 - 9.9-70.9 Violated in 17 structures by 0.45 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 3 assignments used, quality = 0.70: H LEU 118 + H ALA 117 OK 70 100 100 70 2.3-2.9 1694/1695=38, 4.6=16...(9) H GLU 114 - H ALA 117 far 0 98 0 - 4.7-5.5 HE21 GLN 71 - H ALA 117 far 0 71 0 - 9.9-23.5 Violated in 17 structures by 0.10 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 11 assignments used, quality = 0.69: HA GLU 113 + H ALA 117 OK 69 71 100 98 3.9-5.4 1623/1294=76...(6) QA GLY 128 - H ALA 117 far 0 92 0 - 5.9-16.4 HD3 PRO 58 - H ALA 117 far 0 99 0 - 7.1-9.3 HA VAL 104 - H ALA 117 far 0 68 0 - 7.3-9.3 HA ARG 66 - H ALA 117 far 0 76 0 - 7.5-14.6 HA GLU 113 - H ALA 417 far 0 71 0 - 8.1-65.7 HD3 PRO 112 - H ALA 117 far 0 89 0 - 8.5-9.8 HA2 GLY 110 - H ALA 417 far 0 100 0 - 8.6-72.0 HA2 GLY 110 - H ALA 117 far 0 100 0 - 8.6-10.2 QA GLY 128 - H ALA 417 far 0 92 0 - 9.3-43.9 HD2 PRO 97 - H ALA 117 far 0 100 0 - 9.9-12.3 Violated in 18 structures by 0.66 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.4-3.6 3.6=100 HA ALA 115 + H ALA 117 OK 71 73 100 97 3.7-4.3 2.1/1295=70, 3.6/533=58...(12) HA LEU 89 - H ALA 117 far 0 76 0 - 8.0-10.6 HA LEU 65 - H ALA 117 far 0 100 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.68: HA GLU 114 + H ALA 117 OK 68 73 100 92 3.6-4.1 2.5/1292=51, 3874/533=41...(7) HA ALA 63 - H ALA 117 far 5 97 5 - 3.9-12.5 HA ALA 63 - H ALA 417 far 0 97 0 - 7.3-60.4 HD2 PRO 58 - H ALA 117 far 0 83 0 - 7.4-10.3 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.2-9.2 HA GLN 64 - H ALA 117 far 0 98 0 - 8.5-15.8 HA ARG 74 - H ALA 117 far 0 81 0 - 9.4-23.0 HD2 PRO 112 - H ALA 417 far 0 78 0 - 9.8-66.0 Violated in 16 structures by 0.16 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 2.9=100 HA GLU 67 - H ALA 117 far 0 89 0 - 6.3-18.1 HA GLU 60 - H ALA 117 far 0 99 0 - 7.8-11.9 HA2 GLY 57 - H ALA 117 far 0 81 0 - 9.4-10.9 HA GLU 67 - H ALA 417 far 0 89 0 - 9.9-58.8 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 = 0.83: H ARG 44 + H ALA 42 OK 83 87 100 95 2.4-4.7 160/3.6=61, 121/4.4=51...(8) Violated in 16 structures by 0.21 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.9 3.0=100 HA2 GLY 39 + H ALA 42 OK 50 97 88 58 3.1-4.9 1504/3.0=31, ~1510=20...(6) HA ALA 43 - H ALA 42 far 2 100 3 - 4.6-5.3 HA LEU 68 - H ALA 42 far 0 92 0 - 9.1-16.8 HA LEU 68 - H ALA 342 far 0 92 0 - 9.1-38.8 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.0-5.2 3973/1312=86, 131=67...(13) Violated in 3 structures by 0.02 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 2 out of 6 assignments used, quality = 0.96: HA ALA 116 + H VAL 119 OK 82 87 100 95 3.3-3.9 2.1/1660=61...(11) HA ALA 115 + H VAL 119 OK 76 99 100 76 3.7-4.7 586/531=30, 5.0/1660=29...(7) HA GLN 59 - H VAL 119 far 0 95 0 - 6.5-8.8 QA GLY 127 - H VAL 119 far 0 71 0 - 6.9-13.8 QA GLY 106 - H VAL 119 far 0 98 0 - 8.3-9.9 HA LEU 89 - H VAL 119 far 0 99 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA GLU 60 - H VAL 119 far 0 90 0 - 7.7-13.1 HA GLU 67 - H VAL 119 far 0 100 0 - 7.7-20.3 HA2 GLY 57 - H VAL 119 far 0 100 0 - 8.4-10.4 HA ARG 103 - H VAL 119 far 0 71 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 2 out of 10 assignments used, quality = 0.98: HA ALA 115 + H LEU 118 OK 92 99 100 92 2.9-3.6 3942/3921=50...(7) HA ALA 116 + H LEU 118 OK 75 87 100 87 4.0-4.8 3.6/574=66, 584/531=31...(5) QA GLY 127 - H ARG 123 far 0 27 0 - 6.2-10.3 QA GLY 127 - H LEU 118 far 0 71 0 - 6.2-13.9 HA GLN 59 - H LEU 118 far 0 95 0 - 6.9-9.4 QA GLY 106 - H LEU 118 far 0 98 0 - 8.0-10.3 HA ALA 116 - H ARG 123 far 0 35 0 - 8.1-9.1 QA GLY 106 - H ARG 123 far 0 43 0 - 8.9-12.3 HA LEU 89 - H LEU 118 far 0 99 0 - 9.2-11.2 HA ALA 115 - H ARG 123 far 0 45 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 HA3 GLY 57 - H GLY 127 far 0 83 0 - 7.4-20.1 HA PRO 109 - H GLY 127 far 0 85 0 - 8.0-19.5 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 5 65 8 - 5.3-19.4 QA GLY 121 - H GLY 127 lone 0 100 40 1 4.2-11.3 HA GLN 105 - H GLY 127 far 0 100 0 - 8.9-19.9 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + H GLU 125 OK 97 99 100 98 1.8-4.2 3.0/605=72, 590=68...(6) Violated in 2 structures by 0.02 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-4.2 589=99, 605/3.0=85...(6) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: H ARG 123 + H ARG 124 OK 95 96 100 99 2.5-3.4 609=95, 4048/4.0=44...(7) H LEU 118 - H ARG 124 far 0 89 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 2.3-2.4 617=82, 1319/1326=34...(11) H VAL 104 - H LEU 122 far 0 100 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + H LEU 122 OK 92 96 100 97 2.2-2.7 603=75, 3985/3.0=34...(8) H LEU 118 - H LEU 122 far 0 89 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 4.0-4.3 597/592=82, 3.6/616=69...(7) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.4-2.8 597=100, 1494/1493=45...(9) Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.4-2.8 596=79, 1493/1494=39...(9) H VAL 104 - H ASP 120 far 0 100 0 - 7.6-8.9 H ALA 115 - H ASP 120 far 0 73 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.98: H VAL 119 + H ASP 120 OK 98 100 100 99 2.8-3.1 532=91, 3969/807=39...(7) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 HD3 PRO 58 - H ALA 355 far 0 76 0 - 5.9-57.9 QA GLY 128 - H ALA 55 far 0 100 0 - 6.1-26.2 HD3 PRO 58 - H ALA 55 far 0 76 0 - 6.8-9.1 HD2 PRO 97 - H ALA 55 far 0 83 0 - 7.0-18.3 HD2 PRO 97 - H ALA 355 far 0 83 0 - 8.8-58.3 HD3 PRO 98 - H ALA 55 far 0 100 0 - 9.5-22.5 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ALA 55 far 0 68 0 - 8.7-21.4 HA HIS 51 - H ALA 55 far 0 92 0 - 9.8-10.2 Violated in 20 structures by 4.98 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.2-2.7 593=96, 3.0/3985=48...(9) HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.2-10.7 H LEU 122 - H LEU 118 far 0 46 0 - 5.3-6.2 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.5-11.2 HE21 GLN 64 - H ARG 123 far 0 100 0 - 8.6-22.8 HE21 GLN 101 - H LEU 118 far 0 26 0 - 9.3-13.0 HE21 GLN 64 - H LEU 118 far 0 46 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.87: HA ARG 124 + H GLU 125 OK 87 97 100 90 2.1-3.5 3.6=67, 3.0/589=38...(4) Violated in 9 structures by 0.11 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.1-4.8 4.8=96, 4083/3.0=75...(9) HD3 PRO 58 - H GLU 125 far 0 93 0 - 7.5-13.4 HA VAL 104 - H GLU 125 far 0 100 0 - 7.9-13.3 HA GLU 54 - H GLU 125 far 0 57 0 - 8.9-18.8 Violated in 8 structures by 0.02 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.96: HA ARG 123 + H ARG 124 OK 86 93 100 92 3.1-3.6 3.6=81, 2.9/609=48...(5) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.97: H ARG 124 + H ARG 123 OK 97 99 100 98 2.5-3.4 591=90, 4.0/4048=42...(7) H ARG 108 - H LEU 118 far 0 43 0 - 6.2-11.3 H ARG 124 - H LEU 118 far 0 45 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.96: HA ASP 120 + H ARG 123 OK 96 99 100 97 3.4-4.0 4031/4048=55, 614/593=54...(5) HA GLU 125 - H ARG 123 far 0 85 0 - 6.2-8.4 HA ASP 120 - H LEU 118 far 0 45 0 - 6.9-7.4 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 7 assignments used, quality = 0.99: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.8 2.9=100 HA LEU 122 + H ARG 123 OK 92 100 100 92 3.3-3.6 3985=58, 3.0/593=44...(9) HA GLN 107 - H LEU 118 far 0 37 0 - 7.2-11.1 HA LEU 122 - H LEU 118 far 0 46 0 - 7.6-8.5 HA ARG 108 - H LEU 118 far 0 46 0 - 8.1-10.0 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.7-10.9 HA ARG 123 - H LEU 118 far 0 38 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.6-4.3 2.6/4048=89, 2.5/3565=79...(14) QD ARG 123 - H LEU 118 far 0 45 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.7-5.3 HA GLN 107 - H LEU 122 far 0 98 0 - 8.4-14.7 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H LEU 122 OK 99 100 100 99 4.0-4.5 3.6/592=74, 3.0/594=61...(6) HA GLU 125 - H LEU 122 far 0 68 0 - 6.4-9.0 Violated in 1 structures by 0.01 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.7-2.9 2.9=100 QA GLY 127 - H LEU 122 far 0 100 0 - 4.9-10.0 QA GLY 106 - H LEU 122 far 0 95 0 - 7.5-11.5 HA ALA 115 - H LEU 122 far 0 63 0 - 7.7-8.9 HA GLN 105 - H LEU 122 far 0 98 0 - 9.2-12.3 HA GLN 59 - H LEU 122 far 0 98 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + H LEU 122 OK 99 100 100 99 3.2-3.7 4006/3995=55...(12) Violated in 0 structures by 0.00 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.3-2.4 592=100, 1326/1319=39...(12) HE21 GLN 59 - H GLY 121 far 2 60 3 - 4.9-9.7 HE21 GLN 64 - H GLY 121 far 0 100 0 - 6.6-20.4 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.91: HA LEU 118 + H GLY 121 OK 91 99 100 93 3.0-3.8 1857=65, 4.6/1320=30...(8) HA GLU 60 - H GLY 121 far 0 76 0 - 6.2-14.0 HA GLU 67 - H GLY 121 far 0 96 0 - 6.7-22.6 HA2 GLY 57 - H GLY 121 far 0 99 0 - 8.1-10.4 HA ARG 103 - H GLY 121 far 0 87 0 - 9.5-11.2 Violated in 1 structures by 0.01 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 6 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100 QA GLY 127 - H GLY 121 far 0 97 0 - 4.6-11.4 HA ALA 115 - H GLY 121 far 0 83 0 - 7.0-7.9 HA GLN 59 - H GLY 121 far 0 100 0 - 7.6-10.1 QA GLY 106 - H GLY 121 far 0 100 0 - 8.9-12.2 HA GLN 105 - H GLY 121 far 0 89 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 3.9-4.2 3.6/597=76, 616/592=74...(13) Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.92: HA ALA 116 + H ASP 120 OK 92 100 100 92 3.4-4.8 3960/3968=53...(7) HA ALA 115 - H ASP 120 far 0 89 0 - 6.2-7.5 Violated in 8 structures by 0.11 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.60: HA ALA 117 + H ASP 120 OK 60 87 100 69 3.7-4.3 3905=34, 3899/4.1=34 Violated in 20 structures by 0.42 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.96: HA ASP 120 + H VAL 119 OK 96 100 100 96 5.3-5.5 3.0/599=89, 1761/3979=59 Violated in 20 structures by 0.75 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 3 out of 5 assignments used, quality = 0.92: HZ PHE 92 + H VAL 119 OK 69 71 98 99 4.2-6.0 2.2/582=68, 174/3969=59...(13) HE22 GLN 107 + H VAL 119 OK 59 89 78 86 4.2-8.0 2.7/1308=75...(5) HE22 GLN 59 + H VAL 119 OK 35 100 48 75 4.1-8.8 856/1660=59...(6) QD PHE 92 - H VAL 119 far 7 100 8 - 5.8-7.2 H LEU 96 - H VAL 119 far 0 87 0 - 9.3-10.8 Violated in 4 structures by 0.03 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 4 assignments used, quality = 0.98: HZ PHE 92 + H ASP 120 OK 97 100 98 100 4.3-6.2 174/807=84, 181/806=81...(6) HE22 GLN 59 + H ASP 120 OK 28 65 90 47 2.7-7.0 868/625=15, 3892/624=15...(5) HE22 GLN 107 - H ASP 120 far 5 95 5 - 6.7-9.8 HE22 GLN 64 - H ASP 120 far 0 90 0 - 7.6-18.2 Violated in 0 structures by 0.00 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: HZ PHE 92 - H GLY 128 far 0 65 0 - 9.8-20.1 Violated in 20 structures by 9.16 A. Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.4-2.6 565=100, 3.1/1691=50...(16) H ARG 70 + H LEU 68 OK 43 65 100 66 3.6-4.3 196/3.6=33, 194/4.4=29...(7) H GLY 121 - H ALA 116 far 0 90 0 - 7.3-8.3 H GLY 128 - H ALA 116 far 0 97 0 - 8.2-19.7 H VAL 104 - H ALA 116 far 0 90 0 - 8.8-11.1 H GLY 121 - H LEU 68 far 0 59 0 - 8.9-21.7 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 6 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.6-2.9 533=100, 1294/981=55...(18) H ALA 61 - H ALA 116 far 0 73 0 - 7.7-9.9 H ALA 117 - H LEU 68 far 0 71 0 - 8.3-17.4 H GLU 90 - H ALA 116 far 0 87 0 - 8.6-11.3 H GLY 94 - H ALA 116 far 0 97 0 - 8.8-11.3 H ALA 61 - H LEU 68 far 0 46 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.3-4.8 544=82, 543/565=72...(13) H GLY 110 - H ALA 116 far 0 99 0 - 6.5-8.3 H GLU 113 - H ALA 416 far 0 100 0 - 7.7-63.6 H GLU 113 - H LEU 68 far 0 71 0 - 7.9-13.6 H GLY 110 - H ALA 416 far 0 99 0 - 9.6-68.5 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 3 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 14 93 15 - 2.5-8.4 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 9.3-14.5 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 2.7-3.0 494=97, 3577/728=38...(13) H GLY 39 - H GLU 41 far 4 85 5 - 3.6-6.1 H CYS 69 - H GLU 41 far 0 80 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 5 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 2 97 3 - 4.3-7.6 HA ALA 43 - H GLY 39 far 0 78 0 - 5.2-9.6 HA LEU 68 - H GLY 339 far 0 100 0 - 6.7-36.7 HA LEU 68 - H GLY 39 far 0 100 0 - 7.4-21.3 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 = 0.77: QD PRO 38 + H GLY 39 OK 77 81 100 95 2.6-3.1 2.9/644=45, 2.0/645=39...(11) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + H GLY 39 OK 99 100 100 100 4.0-4.3 1501/3.0=65, 1506/3.0=64...(13) Violated in 20 structures by 0.32 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 2.3-3.9 1.8/643=77, 4.3/640=69...(5) HB3 TRP 72 - H GLY 39 far 5 97 5 - 5.8-18.6 HB3 TRP 72 - H GLY 339 far 0 97 0 - 7.7-39.2 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 98 2.9-5.5 1.8/642=84, 1476/640=73...(4) Violated in 1 structures by 0.02 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.4-4.4 4.4=95, 2.9/640=75...(10) HG2 PRO 40 - H GLY 39 far 7 99 8 - 5.6-6.6 HG3 GLU 67 - H GLY 339 far 0 81 0 - 8.5-36.9 HG3 GLU 67 - H GLY 39 far 0 81 0 - 8.6-23.5 Violated in 2 structures by 0.01 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 1.7-2.8 2.0/640=77, 3/3.6=60...(12) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 1.9-3.7 4.4=67, 2.9/640=63...(11) HB2 GLU 41 - H GLY 39 far 0 100 0 - 5.4-8.8 HG LEU 68 - H GLY 339 far 0 96 0 - 8.2-35.3 HG LEU 68 - H GLY 39 far 0 96 0 - 8.8-21.1 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 42 + H GLY 39 OK 97 99 100 98 3.3-4.6 1504/3.0=69, 1510/3.0=65...(5) Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.62: HD1 TRP 72 + H ARG 44 OK 62 100 63 100 2.9-12.6 54=87, 223/3.7=80...(10) HD1 TRP 72 - H ARG 344 far 5 100 5 - 4.7-47.0 HZ PHE 47 - H ARG 44 far 0 100 0 - 6.3-11.4 Violated in 14 structures by 1.80 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.23: HD1 TRP 72 + HE ARG 44 OK 23 97 25 94 2.2-10.0 52/650=46, ~1836=39...(7) HZ PHE 47 - HE ARG 44 poor 18 99 33 56 3.8-10.5 1842/6.0=24, 1832/2.9=17...(5) HD1 TRP 72 - HE ARG 344 far 2 97 3 - 5.1-50.1 H LEU 86 - HE ARG 344 far 0 100 0 - 6.9-56.2 H LEU 86 - HE ARG 44 far 0 100 0 - 7.2-23.6 Violated in 17 structures by 2.27 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.34: HA GLU 41 + HE ARG 44 OK 34 100 63 54 1.9-8.0 128/6.9=34, 52/648=29, ~2662=2 Violated in 10 structures by 0.99 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HD2 ARG 44 - HE ARG 344 far 5 100 5 - 4.2-50.0 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 8.0-15.9 HD3 ARG 70 - HE ARG 44 far 0 85 0 - 8.1-15.4 QD ARG 74 - HE ARG 44 far 0 96 0 - 8.5-16.0 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 5 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HE ARG 44 far 9 71 13 - 2.2-9.9 HD3 ARG 44 - HE ARG 344 far 2 87 3 - 5.5-49.1 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 7.6-13.4 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 9.4-18.9 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 far 8 65 13 - 3.7-13.4 HB2 MET 83 - HE ARG 44 far 0 83 0 - 8.7-21.2 HG3 GLU 67 - HE ARG 44 far 0 93 0 - 8.8-16.2 HB2 MET 83 - HE ARG 344 far 0 83 0 - 9.0-56.3 HB2 LEU 89 - HE ARG 344 far 0 68 0 - 9.4-56.5 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 9.4-22.4 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 9.6-16.6 Violated in 19 structures by 2.62 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 3 assignments used, quality = 0.00: HG3 ARG 70 - HE ARG 44 far 0 71 0 - 8.9-14.6 HB3 ARG 78 - HE ARG 44 far 0 71 0 - 9.5-22.5 Violated in 20 structures by 4.21 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 2.2-4.0 4.0=100 HG3 ARG 44 - HE ARG 344 far 5 96 5 - 6.3-48.3 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.65 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.1-3.8 4.0=100 HG2 ARG 44 - HE ARG 344 far 4 83 5 - 5.6-47.4 QD2 LEU 65 - HE ARG 44 far 3 68 5 - 5.9-12.0 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + H ARG 46 OK 99 100 100 99 5.0-5.4 3.0/397=90, 2487/668=56...(8) Violated in 20 structures by 0.31 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 3.0=100 HA ARG 46 - H ARG 346 far 0 81 0 - 7.5-33.6 HA GLN 71 - H ARG 46 far 0 76 0 - 9.6-13.7 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 2 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 45 - H ARG 346 far 0 100 0 - 7.9-36.8 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.2-4.1 2.9/664=78, 2.1/1961=63...(11) HB2 PHE 47 - H ARG 46 far 6 81 8 - 5.1-6.2 QD ARG 46 - H ARG 346 far 0 100 0 - 6.4-19.3 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.4-9.6 HB2 PHE 47 - H ARG 346 far 0 81 0 - 9.5-38.1 Violated in 1 structures by 0.01 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.90: HB3 PHE 47 + H ARG 46 OK 86 89 100 97 4.2-4.9 675/397=68, 3.0/658=58...(8) HB2 CYS 49 + H ARG 46 OK 30 60 78 64 4.8-6.9 ~2003=43, 2002/3.0=34, 675/397=5 HB3 PHE 47 - H ARG 346 far 0 89 0 - 8.8-38.2 Violated in 3 structures by 0.02 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.99: HA ARG 44 + H ARG 46 OK 99 100 100 99 3.4-5.1 3.6/126=78, 3.0/127=71...(6) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.3-11.9 HA ARG 44 - H ARG 346 far 0 100 0 - 6.7-40.0 QB PRO 40 - H ARG 46 far 0 100 0 - 8.3-9.3 HB3 TRP 72 - H ARG 346 far 0 65 0 - 9.8-40.7 Violated in 11 structures by 0.10 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.94: QB ARG 46 + H ARG 46 OK 94 99 100 95 2.1-2.2 3.5=55, 2.9/661=31...(14) QB ARG 46 - H ARG 346 far 0 99 0 - 5.0-18.6 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 46 OK 95 97 100 98 2.3-3.5 1.8/667=64, 1872=50...(10) QB ARG 48 + H ARG 46 OK 28 89 98 32 4.1-4.9 685/126=14, 747/3.6=10...(6) HB2 LEU 45 - H ARG 346 far 0 97 0 - 5.8-34.8 QB ARG 48 - H ARG 346 far 0 89 0 - 8.9-23.3 Violated in 4 structures by 0.01 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 3 out of 9 assignments used, quality = 0.98: QG ARG 46 + H ARG 46 OK 84 85 100 99 2.8-4.0 2.1/664=77, 2.1/661=52...(9) QB ALA 43 + H ARG 46 OK 71 85 93 90 3.6-5.6 1627/3.5=33, 3.7/127=29...(9) HG LEU 45 + H ARG 46 OK 68 95 75 96 1.8-5.2 3.0/667=45, 2.1/671=41...(11) QG ARG 48 - H ARG 46 far 2 97 3 - 4.3-6.7 HG LEU 45 - H ARG 346 far 2 95 3 - 4.5-35.3 QB ALA 43 - H ARG 346 far 0 85 0 - 5.0-15.1 QG ARG 46 - H ARG 346 far 0 85 0 - 6.5-19.4 QG ARG 48 - H ARG 346 far 0 97 0 - 8.9-22.7 QB ALA 95 - H ARG 46 far 0 90 0 - 9.9-26.2 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.86: HB3 LEU 45 + H ARG 46 OK 86 87 100 98 2.6-4.1 1.8/665=63, 4.4=58...(9) HB3 LEU 45 - H ARG 346 far 0 87 0 - 6.0-34.7 Violated in 11 structures by 0.11 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.37: QD2 LEU 68 + H ARG 46 OK 37 95 40 99 4.1-7.1 2505/3.5=73, 2532=64...(8) QD2 LEU 68 - H ARG 346 far 0 95 0 - 9.3-13.4 HG LEU 65 - H ARG 46 far 0 78 0 - 9.6-13.6 Violated in 20 structures by 1.91 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 1.7-4.6 1952=94, 2.1/671=74...(11) QD1 LEU 45 - H ARG 346 far 5 100 5 - 3.1-13.9 HG LEU 73 - H ARG 46 far 0 65 0 - 9.3-13.1 Violated in 8 structures by 0.02 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.8-4.5 2.1/669=73, 3.1/667=71...(10) QD2 LEU 45 - H ARG 346 far 2 65 3 - 5.1-14.4 QD1 LEU 87 - H ARG 46 far 0 89 0 - 7.3-26.0 QD1 LEU 87 - H ARG 346 far 0 89 0 - 8.2-21.6 QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.7-11.6 Violated in 7 structures by 0.03 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 3.5-3.6 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 8.7-12.3 HA ARG 46 - H PHE 347 far 0 81 0 - 9.8-34.8 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 5 assignments used, quality = 0.94: HA LEU 45 + H PHE 47 OK 94 97 100 97 4.2-5.2 3.6/397=87, 1958/132=66...(4) HA ARG 66 - H PHE 47 far 0 68 0 - 8.3-10.9 HA LEU 45 - H PHE 347 far 0 97 0 - 9.5-38.3 HA LEU 84 - H PHE 47 far 0 97 0 - 9.8-27.7 HA2 GLY 94 - H PHE 47 far 0 89 0 - 9.8-29.1 Violated in 2 structures by 0.03 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 47 + H PHE 47 OK 93 95 100 99 2.9-3.5 4.0=73, 1.8/675=67...(11) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.2-7.5 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 3 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.2 4.0=77, 1.8/674=75...(13) HB2 CYS 49 - H PHE 47 poor 6 60 38 27 4.8-6.2 2002/3.6=19, 662/397=10 HB3 PHE 47 - H PHE 347 far 0 89 0 - 9.6-39.8 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 = 0.71: HA ARG 44 + H PHE 47 OK 71 76 100 94 3.2-4.3 745/132=48, 1846=42...(8) HB3 TRP 72 - H PHE 47 far 2 99 3 - 5.8-11.8 HA ARG 44 - H PHE 347 far 0 76 0 - 7.3-41.5 QB PRO 40 - H PHE 47 far 0 83 0 - 8.7-10.1 QB PRO 40 - H PHE 347 far 0 83 0 - 9.2-25.9 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 3 assignments used, quality = 0.89: QB ARG 46 + H PHE 47 OK 89 93 100 96 1.8-2.9 4.0=71, 3.5/397=52...(9) QB ARG 46 - H PHE 347 far 0 93 0 - 6.9-20.0 HB2 LEU 65 - H PHE 47 far 0 99 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.11 A): 2 out of 10 assignments used, quality = 0.93: QB ALA 43 + H PHE 47 OK 80 96 95 88 2.6-6.3 1627/677=54, 1653/397=40...(6) QG ARG 46 + H PHE 47 OK 67 68 100 98 2.3-4.6 2.1/677=83, 4.7=65...(5) HG LEU 45 - H PHE 47 poor 12 99 25 49 4.4-7.4 758/673=36, 666/397=20 QB ALA 43 - H PHE 347 far 5 96 5 - 3.7-16.4 QG ARG 48 - H PHE 47 far 2 100 3 - 4.4-6.3 HG LEU 45 - H PHE 347 far 0 99 0 - 6.8-36.7 QB ALA 95 - H PHE 47 far 0 98 0 - 8.4-24.3 QG ARG 46 - H PHE 347 far 0 68 0 - 8.4-18.8 QB ALA 95 - H PHE 347 far 0 98 0 - 9.3-17.8 QG ARG 48 - H PHE 347 far 0 100 0 - 9.8-24.0 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 7 97 8 - 4.6-26.2 QD2 LEU 87 - H PHE 347 far 0 97 0 - 8.3-23.0 Violated in 20 structures by 3.46 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.99: HA ALA 43 + H LEU 45 OK 97 100 100 97 3.4-4.3 3.6/124=54, 1584/684=44...(9) HA ALA 42 + H LEU 45 OK 82 90 100 91 3.1-4.1 1581/688=43, 1578=35...(8) HA2 GLY 39 - H LEU 45 far 0 85 0 - 5.9-10.2 HA ALA 43 - H LEU 345 far 0 100 0 - 6.4-38.2 HA LEU 68 - H LEU 45 far 0 73 0 - 7.8-12.5 HA ALA 42 - H LEU 345 far 0 90 0 - 9.3-37.3 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 4 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 45 - H LEU 345 far 0 100 0 - 9.3-38.8 HA2 GLY 94 - H LEU 45 far 0 100 0 - 9.4-30.9 HA LEU 84 - H LEU 45 far 0 100 0 - 9.7-28.4 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 4 assignments used, quality = 0.84: QD ARG 46 + H LEU 45 OK 84 90 95 98 4.0-6.6 2.9/684=84, 661/126=68...(7) QD ARG 46 - H LEU 345 far 5 90 5 - 5.0-19.7 HB2 PHE 50 - H LEU 45 far 0 81 0 - 8.9-10.5 HA LEU 73 - H LEU 45 far 0 100 0 - 9.9-14.8 Violated in 6 structures by 0.11 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.3-3.5 3.6=100 HB3 TRP 72 - H LEU 45 far 7 65 10 - 5.3-11.3 QB PRO 40 - H LEU 45 far 0 100 0 - 5.9-8.3 HA ARG 44 - H LEU 345 far 0 100 0 - 7.7-42.0 HB3 TRP 72 - H LEU 345 far 0 65 0 - 7.9-42.6 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.92: QB ARG 46 + H LEU 45 OK 92 99 100 93 4.1-4.8 664/126=74, 2.9/682=45...(5) QB ARG 46 - H LEU 345 far 5 99 5 - 4.3-20.4 Violated in 20 structures by 0.17 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.98: HB2 LEU 45 + H LEU 45 OK 97 97 100 100 2.1-3.5 3.7=73, 1.8/687=47...(16) QB ARG 48 + H LEU 45 OK 38 89 98 44 3.9-4.8 ~1958=13, 747/3.0=11...(7) HB2 LEU 45 - H LEU 345 far 0 97 0 - 7.6-36.8 QB LEU 84 - H LEU 45 far 0 97 0 - 9.6-24.2 QB LEU 84 - H LEU 345 far 0 97 0 - 9.6-33.4 HB2 LEU 86 - H LEU 45 far 0 100 0 - 9.6-29.9 QE MET 83 - H LEU 45 far 0 99 0 - 9.7-22.0 QB ARG 48 - H LEU 345 far 0 89 0 - 9.8-24.9 Violated in 2 structures by 0.01 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 45 + H LEU 45 OK 94 95 100 99 2.0-4.0 1949=62, 2.1/688=51...(14) QB ALA 43 + H LEU 45 OK 63 85 98 77 4.1-4.4 3.7/124=35, 2.1/680=26...(8) QG ARG 46 - H LEU 45 far 6 85 8 - 4.6-6.7 QG ARG 48 - H LEU 45 far 2 97 3 - 3.5-6.7 QG ARG 46 - H LEU 345 far 0 85 0 - 4.8-19.1 HG LEU 45 - H LEU 345 far 0 95 0 - 5.7-37.2 QB ALA 43 - H LEU 345 far 0 85 0 - 6.9-16.8 QG ARG 48 - H LEU 345 far 0 97 0 - 9.3-24.4 Violated in 6 structures by 0.11 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.79: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.3-3.6 3.7=86, 1.8/685=55...(13) QB ALA 42 + H LEU 45 OK 27 63 98 45 4.2-4.9 2.1/680=26, 4.7/686=14...(4) HB3 LEU 45 - H LEU 345 far 0 71 0 - 7.0-36.6 QB ALA 42 - H LEU 345 far 0 63 0 - 8.3-12.9 Violated in 1 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.8-4.1 2.1/1949=70, 1950=70...(13) QD1 LEU 45 - H LEU 345 far 2 96 3 - 4.8-15.6 Violated in 6 structures by 0.04 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 1.6-4.2 2.1/1949=74, 2.1/688=73...(12) QD2 LEU 45 - H LEU 345 far 0 65 0 - 5.6-15.9 QD1 LEU 87 - H LEU 45 far 0 89 0 - 6.1-25.2 QD1 LEU 87 - H LEU 345 far 0 89 0 - 6.8-23.1 QD1 LEU 84 - H LEU 45 far 0 89 0 - 9.4-20.1 Violated in 7 structures by 0.07 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 = 0.92: HG3 ARG 44 + H LEU 45 OK 92 100 100 93 3.4-5.4 1.8/1850=76, 707/124=61...(5) Violated in 6 structures by 0.07 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.54: HA TRP 72 + H ALA 43 OK 54 99 55 99 3.5-14.8 1632/697=93, ~1652=46...(9) HA TRP 72 - H ALA 343 far 5 99 5 - 5.3-42.7 Violated in 16 structures by 1.91 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 5 assignments used, quality = 0.83: QD ARG 46 + H ALA 43 OK 83 90 95 97 4.0-9.4 ~1584=57, ~1627=54...(6) QD ARG 46 - H ALA 343 far 5 90 5 - 4.2-19.7 HA LEU 73 - H ALA 43 far 0 100 0 - 7.6-15.5 HD2 ARG 70 - H ALA 43 far 0 97 0 - 7.7-19.5 HA LEU 73 - H ALA 343 far 0 100 0 - 9.2-47.3 Violated in 6 structures by 0.25 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 97 100 100 97 4.7-5.4 3.0/121=82, ~1655=39...(6) QB PRO 40 + H ALA 43 OK 93 100 98 95 4.5-5.2 2.2/740=80, ~1631=50...(7) HB3 TRP 72 + H ALA 43 OK 46 65 73 97 2.7-13.0 3.0/693=56, 2633/3.1=46...(8) HB3 TRP 72 - H ALA 343 far 3 65 5 - 5.7-42.3 HA ARG 44 - H ALA 343 far 0 100 0 - 8.0-41.7 Violated in 1 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 10 57 18 - 4.6-18.1 HG3 GLN 71 - H ALA 343 far 0 57 0 - 9.0-41.2 Violated in 19 structures by 3.06 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.2 3.1=99, 1655/121=34...(10) HG LEU 45 - H ALA 43 far 15 99 15 - 4.2-7.3 QG ARG 48 - H ALA 43 far 0 97 0 - 5.9-10.1 QG ARG 74 - H ALA 43 far 0 78 0 - 6.8-18.0 HG LEU 45 - H ALA 343 far 0 99 0 - 6.9-37.1 QB ALA 43 - H ALA 343 far 0 100 0 - 8.6-16.4 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.74: QB ALA 42 + H ALA 43 OK 74 83 100 89 2.3-3.0 3.7=60, 700/4.4=30...(8) HG3 ARG 78 - H ALA 43 far 0 90 0 - 9.4-28.0 Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 3 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 86 90 100 95 3.4-3.6 3.6=75, 2.1/698=66...(8) HA2 GLY 39 + H ALA 43 OK 21 85 50 50 3.8-7.2 1504/3.7=24, 4.8/740=22...(4) HA LEU 68 - H ALA 43 far 0 73 0 - 6.8-15.2 HA LEU 68 - H ALA 343 far 0 73 0 - 7.7-39.8 HA ALA 43 - H ALA 343 far 0 100 0 - 8.9-37.8 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 = 0.83: QB ALA 42 + H ALA 42 OK 83 95 100 88 2.0-2.2 3.0=80, 698/4.4=21...(6) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.67: HB3 GLU 41 + H ALA 42 OK 67 100 100 67 2.3-3.8 4.5=50, 733/4.6=24...(4) QB ARG 48 - H ALA 42 far 0 89 0 - 6.4-9.3 HG LEU 87 - H ALA 42 far 0 98 0 - 8.4-34.4 HG LEU 87 - H ALA 342 far 0 98 0 - 8.8-45.1 Violated in 17 structures by 0.08 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.63: QB PRO 40 + H ALA 42 OK 46 95 100 49 4.5-5.1 1511/580=21, 695/4.4=21...(4) HB3 TRP 72 + H ALA 42 OK 32 93 60 57 3.5-15.2 2633/1654=31, 703/579=24...(4) HA ARG 44 - H ALA 42 far 2 90 3 - 4.9-7.4 HB3 TRP 72 - H ALA 342 far 0 93 0 - 7.5-41.5 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 2 out of 7 assignments used, quality = 0.89: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 HB3 TRP 72 + H ARG 44 OK 58 99 73 81 2.6-11.2 2633/1655=45, 3.9/54=37...(8) QB PRO 40 - H ARG 44 poor 12 81 28 56 4.1-6.1 1567/647=25...(8) QB TYR 52 - H GLU 54 poor 9 47 20 - 5.1-6.4 HB3 TRP 72 - H ARG 344 far 0 99 0 - 5.6-44.3 HA ARG 44 - H ARG 344 far 0 73 0 - 7.6-43.8 HD3 ARG 78 - H ARG 44 far 0 92 0 - 9.4-24.8 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 5 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 2.9-5.9 1.8/706=81, 4.0/710=79...(8) QD ARG 74 - H ARG 44 far 2 98 3 - 6.8-18.7 HD2 ARG 44 - H ARG 344 far 0 100 0 - 8.3-46.8 HD3 PRO 75 - H ARG 44 far 0 99 0 - 8.8-18.1 HD3 ARG 70 - H ARG 44 far 0 78 0 - 8.9-19.1 Violated in 5 structures by 0.09 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 2.9-5.3 4.0/710=67, 1.8/705=66...(9) HB2 CYS 69 - H ARG 44 poor 11 71 40 40 4.1-11.9 1149/3.0=17, 1826/707=13...(4) HB3 ASP 37 - H ARG 44 far 0 95 0 - 7.9-13.7 HD3 ARG 44 - H ARG 344 far 0 87 0 - 8.8-46.1 HB2 CYS 69 - H ARG 344 far 0 71 0 - 9.8-45.8 HB3 PHE 50 - H ARG 44 far 0 96 0 - 9.9-11.3 Violated in 10 structures by 0.09 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 1.8-4.6 5.0=86, 3.0/710=83...(13) 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 7 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.6 4.1=91, 1.8/710=81...(11) QD1 LEU 73 - H ARG 44 far 7 92 8 - 5.1-10.6 QD2 LEU 62 - H GLU 54 far 0 77 0 - 8.2-10.6 QD1 LEU 73 - H ARG 344 far 0 92 0 - 8.2-23.3 HB3 ARG 44 - H ARG 344 far 0 100 0 - 9.8-44.7 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 6 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.9-4.6 5.0=85, 3.0/710=83...(10) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.4-9.8 QD2 LEU 65 - H GLU 54 far 0 49 0 - 8.8-11.4 HG2 ARG 44 - H ARG 344 far 0 83 0 - 9.7-44.4 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 4 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.2-3.6 4.1=75, 1.8/708=67...(8) HG3 ARG 78 - H ARG 44 far 0 100 0 - 8.1-26.1 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 11 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 2.9=100 HD2 PRO 97 - H GLU 54 poor 17 98 40 43 4.5-18.9 3423/59=14, 3426/61=13...(5) HD3 PRO 58 - H GLU 354 far 2 96 3 - 5.5-57.7 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.2-9.9 HD2 PRO 97 - H GLU 354 far 0 98 0 - 6.3-58.0 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.4-8.4 HA ARG 48 - H ARG 44 far 0 80 0 - 6.8-8.1 HD3 PRO 98 - H GLU 54 far 0 99 0 - 6.9-23.5 QA GLY 128 - H GLU 54 far 0 97 0 - 7.6-26.6 HA ARG 66 - H ARG 44 far 0 47 0 - 8.5-13.5 HD3 PRO 98 - H GLU 354 far 0 99 0 - 10.0-61.6 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 4.85 A): 2 out of 9 assignments used, quality = 0.67: QD ARG 46 + H ARG 44 OK 55 81 80 84 5.1-8.4 661/127=40, 682/124=35...(5) HB2 PHE 47 + H ARG 44 OK 28 72 48 83 5.6-7.4 1810/3.0=57, ~1809=46...(4) HD3 PRO 97 - H GLU 54 poor 14 76 28 65 4.5-18.7 241/61=27, 228/59=25...(5) QD ARG 46 - H ARG 344 far 4 81 5 - 5.8-21.2 HD3 PRO 97 - H GLU 354 far 2 76 3 - 5.5-58.2 HA LEU 73 - H ARG 44 far 0 53 0 - 7.3-14.1 HA LEU 73 - H ARG 344 far 0 53 0 - 8.3-49.3 HB2 PHE 47 - H ARG 344 far 0 72 0 - 8.9-41.9 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.6-11.2 Violated in 20 structures by 0.57 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.2-2.8 3.4=100 HB3 PRO 97 - H GLU 54 far 6 83 8 - 4.4-21.4 HG LEU 68 - H ARG 44 far 0 51 0 - 6.6-12.7 QG PRO 75 - H ARG 44 far 0 45 0 - 7.6-16.4 HB3 GLU 60 - H GLU 54 far 0 97 0 - 7.8-10.0 HB3 PRO 97 - H GLU 354 far 0 83 0 - 8.0-60.5 QB GLU 76 - H ARG 44 far 0 53 0 - 9.0-20.2 HB3 GLU 60 - H GLU 354 far 0 97 0 - 9.8-52.5 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.76: HB2 ARG 44 + H ARG 44 OK 76 81 100 94 2.2-3.6 4.1=63, 1.8/708=39...(7) HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.5-10.5 HG3 ARG 78 - H ARG 44 far 0 65 0 - 8.1-26.1 HB3 LEU 68 - H ARG 344 far 0 65 0 - 8.1-42.3 Violated in 1 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 2 out of 12 assignments used, quality = 0.85: QB ALA 43 + H ARG 44 OK 81 82 100 98 2.3-2.9 1655=85, 697/121=47...(11) HG LEU 45 + H ARG 44 OK 21 79 48 55 4.0-6.4 1949/124=37, 3.0/1343=9...(6) QG ARG 48 - H ARG 44 far 2 76 3 - 4.3-8.3 QB ALA 95 - H GLU 54 far 0 100 0 - 6.0-17.7 HG LEU 45 - H ARG 344 far 0 79 0 - 7.1-39.1 QB ALA 43 - H ARG 344 far 0 82 0 - 7.2-18.2 QB ALA 95 - H GLU 354 far 0 100 0 - 7.6-26.7 QG ARG 74 - H ARG 44 far 0 60 0 - 7.8-16.8 QG ARG 48 - H ARG 344 far 0 76 0 - 9.2-26.0 QG ARG 66 - H ARG 44 far 0 69 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 5.37 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.3 3.6=88, 3.4/2093=21...(10) HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.5-8.3 HA3 GLY 39 - H ARG 44 far 0 53 0 - 5.8-9.0 HA THR 56 - H GLU 54 far 0 87 0 - 6.9-7.3 HA2 GLY 57 - H GLU 354 far 0 65 0 - 6.9-56.4 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 10 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.8 2.9=100 HD2 PRO 97 - H GLU 54 poor 12 69 48 36 4.5-18.9 2188/1344=14, 3423/59=9...(5) HD3 PRO 58 - H GLU 354 far 3 63 5 - 5.5-57.7 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.2-9.9 HD2 PRO 97 - H GLU 354 far 0 69 0 - 6.3-58.0 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.4-8.4 HA ARG 48 - H ARG 44 far 0 100 0 - 6.8-8.1 HD3 PRO 98 - H GLU 54 far 0 82 0 - 6.9-23.5 QA GLY 128 - H GLU 54 far 0 81 0 - 7.6-26.6 HD3 PRO 98 - H GLU 354 far 0 82 0 - 10.0-61.6 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 = 1.00: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 93 100 100 93 3.7-4.9 3.6/121=58, 3.0/579=53...(8) HA LEU 96 - H GLU 54 far 6 80 8 - 5.5-19.3 HA2 GLY 39 - H ARG 44 far 0 100 0 - 6.4-8.7 HA LEU 96 - H GLU 354 far 0 80 0 - 6.7-56.1 HA LEU 68 - H ARG 44 far 0 99 0 - 6.7-13.0 HA ALA 43 - H ARG 344 far 0 95 0 - 7.5-39.9 HA GLU 90 - H ARG 44 far 0 76 0 - 9.0-28.5 HA LEU 68 - H ARG 344 far 0 99 0 - 9.3-41.8 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.3 3.6=97, 2182/2.9=22...(10) HA THR 56 - H GLU 54 far 0 81 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 2 out of 12 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.3-2.9 1655=97, 697/121=48...(12) HG LEU 45 + H ARG 44 OK 34 99 55 63 4.0-6.4 1949/124=42, 3.0/1343=16...(6) QG ARG 48 - H ARG 44 far 5 97 5 - 4.3-8.3 QB ALA 95 - H GLU 54 far 0 81 0 - 6.0-17.7 HG LEU 45 - H ARG 344 far 0 99 0 - 7.1-39.1 QB ALA 43 - H ARG 344 far 0 100 0 - 7.2-18.2 QB ALA 95 - H GLU 354 far 0 81 0 - 7.6-26.7 QG ARG 74 - H ARG 44 far 0 81 0 - 7.8-16.8 QG ARG 48 - H ARG 344 far 0 97 0 - 9.2-26.0 QG ARG 66 - H ARG 44 far 0 90 0 - 9.8-15.1 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 5 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 - 6.1-9.0 HD2 PRO 126 - H VAL 104 far 0 83 0 - 8.3-16.5 HA3 GLY 94 - H GLU 41 far 0 75 0 - 8.8-31.0 HA3 GLY 94 - H VAL 104 far 0 93 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.8-4.7 3591/3.3=79, 3589/728=71...(14) Violated in 9 structures by 0.08 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 4 out of 11 assignments used, quality = 0.99: QQG VAL 104 + H VAL 104 OK 94 97 100 97 1.8-2.9 3.3=60, 1.9/728=60...(15) QD1 LEU 122 + H VAL 104 OK 60 95 100 64 2.0-3.6 4007/3561=15, 456/728=11...(13) QD2 LEU 122 + H VAL 104 OK 38 93 83 49 3.0-5.6 4008/3561=18, 4011/4.7=8...(10) QG2 ILE 100 + H VAL 104 OK 20 87 33 73 2.4-5.9 3.2/737=19, 1609/725=19...(17) QD1 ILE 100 - H VAL 104 far 10 100 10 - 2.6-5.6 QG1 VAL 77 - H GLU 41 far 0 62 0 - 6.1-21.8 QG2 VAL 77 - H GLU 41 far 0 84 0 - 6.4-21.2 QD2 LEU 86 - H GLU 41 far 0 82 0 - 6.7-23.7 QD2 LEU 86 - H GLU 341 far 0 82 0 - 8.9-26.3 QG1 VAL 77 - H VAL 404 far 0 81 0 - 9.5-43.2 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 3 out of 4 assignments used, quality = 0.99: QB ALA 102 + H VAL 104 OK 96 100 100 96 4.3-4.9 242/486=56, 3558/3.6=48...(8) HB3 LEU 118 + H VAL 104 OK 47 83 63 90 4.5-8.2 3593/3.3=35, 3586/3.0=34...(10) QB ALA 42 + H GLU 41 OK 36 85 100 43 4.0-4.3 700/4.6=43 Violated in 10 structures by 0.05 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 10 assignments used, quality = 0.93: HB VAL 104 + H VAL 104 OK 93 100 100 93 2.1-2.8 1.9/3582=52, 3576=50...(9) HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.8-5.9 QG PRO 75 - H GLU 41 far 0 62 0 - 5.5-20.4 HB3 PRO 126 - H VAL 104 far 0 90 0 - 5.8-18.2 HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.1-10.9 QB GLU 76 - H GLU 41 far 0 54 0 - 7.3-24.4 QB GLU 76 - H VAL 404 far 0 71 0 - 8.1-49.7 QB ARG 123 - H VAL 104 far 0 99 0 - 8.3-9.7 HB3 PRO 98 - H VAL 104 far 0 76 0 - 8.8-10.1 QG PRO 75 - H VAL 404 far 0 81 0 - 9.5-46.9 Violated in 1 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 6 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.7-4.7 3561=91, 445/3.6=68...(15) HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.4-9.0 QD ARG 46 - H GLU 41 far 0 85 0 - 6.8-11.7 QD ARG 46 - H GLU 341 far 0 85 0 - 7.3-20.1 HA LEU 73 - H GLU 41 far 0 100 0 - 7.3-18.8 HA LEU 73 - H GLU 341 far 0 100 0 - 9.4-48.0 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 2.7-3.3 4.0=100 HB3 TRP 72 - H GLU 41 poor 14 96 45 32 4.3-16.0 10/3.6=14, 702/4.6=13...(4) HA ARG 44 - H GLU 41 far 2 87 3 - 5.4-8.3 HB3 TRP 72 - H GLU 341 far 0 96 0 - 7.7-43.1 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 3 out of 9 assignments used, quality = 0.96: HB3 GLU 41 + H GLU 41 OK 93 96 100 98 2.8-3.6 1.8/736=74, 3.9=52...(6) HB ILE 100 + H VAL 104 OK 29 83 43 82 4.1-5.3 3.0/737=38, 2.1/1676=29...(13) HG2 ARG 103 + H VAL 104 OK 21 54 48 82 2.9-5.3 3.0/3569=34, 2.5/3561=31...(10) QB ARG 48 - H GLU 41 far 0 71 0 - 6.3-10.5 HG2 ARG 123 - H VAL 104 far 0 75 0 - 6.9-9.1 HG LEU 87 - H GLU 41 far 0 100 0 - 7.9-33.4 HG LEU 87 - H GLU 341 far 0 100 0 - 8.6-46.7 HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.5-24.2 HG LEU 86 - H GLU 41 far 0 100 0 - 10.0-30.4 Violated in 15 structures by 0.17 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.97: HG2 GLU 41 + H GLU 41 OK 97 100 100 97 1.9-3.2 1.8/735=65, 26/736=65...(5) QB GLN 107 - H VAL 104 far 6 62 10 - 4.5-7.6 HB2 PRO 126 - H VAL 104 far 0 82 0 - 4.9-18.4 QG GLU 99 - H VAL 104 far 0 68 0 - 5.6-7.2 HB2 LEU 87 - H GLU 41 far 0 99 0 - 8.2-32.2 QG GLU 125 - H VAL 104 far 0 72 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLU 41 + H GLU 41 OK 98 100 100 98 1.9-3.5 1.8/734=78, 3.0/736=64...(5) HB VAL 77 - H GLU 41 far 0 99 0 - 7.2-27.7 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 10 assignments used, quality = 0.91: HB2 GLU 41 + H GLU 41 OK 91 100 100 91 2.2-3.6 26/734=47, 3.9=45...(5) QG PRO 38 - H GLU 41 far 5 98 5 - 3.9-7.1 HG3 GLN 101 - H VAL 104 far 2 85 3 - 4.4-6.8 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.1-6.1 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.2-7.2 QG PRO 126 - H VAL 104 far 0 76 0 - 5.6-16.1 QB GLU 99 - H VAL 104 far 0 81 0 - 6.4-8.1 HB3 PRO 97 - H VAL 104 far 0 64 0 - 7.5-9.8 HB3 PRO 58 - H VAL 104 far 0 64 0 - 9.1-13.0 HB2 GLU 125 - H VAL 104 far 0 84 0 - 9.4-14.1 Violated in 1 structures by 0.03 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.70: HA ILE 100 + H VAL 104 OK 70 79 100 88 2.6-4.6 3.2/1676=38...(16) HA ALA 43 - H GLU 41 far 0 68 0 - 6.4-7.3 HD2 PRO 75 - H GLU 41 far 0 78 0 - 7.8-21.4 HA GLU 90 - H VAL 104 far 0 72 0 - 9.6-13.3 HA GLU 90 - H GLU 41 far 0 90 0 - 9.7-31.0 Violated in 9 structures by 0.19 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 99 2.9-4.2 3526=69, 3598/728=56...(15) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.5-8.9 Violated in 1 structures by 0.01 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 99 - H VAL 104 far 0 65 0 - 6.1-7.8 HA LEU 118 - H VAL 104 far 0 93 0 - 6.6-8.4 HA PRO 98 - H VAL 104 far 0 89 0 - 6.8-7.8 HA GLU 76 - H GLU 41 far 0 73 0 - 6.9-27.7 Violated in 0 structures by 0.00 A. Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.74: HA PRO 40 + H ALA 43 OK 74 89 98 86 3.1-4.2 1631/697=75, 2.2/695=26...(5) 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 4 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.8 3.0=100 HD2 PRO 40 - H ARG 48 far 0 60 0 - 8.4-14.0 HA ARG 66 - H ARG 48 far 0 90 0 - 9.0-11.3 HA3 GLY 94 - H ARG 48 far 0 63 0 - 9.2-29.9 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.99: HB2 PHE 47 + H ARG 48 OK 99 100 100 99 2.6-4.5 1.8/743=68, 4.6=68...(6) HB2 PHE 50 + H ARG 48 OK 23 89 45 57 5.0-6.3 2026/135=30, 297/137=16...(5) QD ARG 46 - H ARG 48 far 8 78 10 - 4.5-6.5 QD ARG 46 - H ARG 348 far 0 78 0 - 9.1-20.2 Violated in 18 structures by 0.12 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.6-4.0 4.6=84, 1.8/742=68...(7) HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.7-24.9 Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 99 3.1-4.5 2.1/747=86, 1173/3.0=70...(5) Violated in 17 structures by 0.15 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.74: HA ARG 44 + H ARG 48 OK 74 87 100 86 3.4-4.2 676/132=59, 1810/4.6=42...(4) HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.9-13.0 QB PRO 40 - H ARG 48 far 0 92 0 - 7.4-11.4 HA ARG 44 - H ARG 348 far 0 87 0 - 9.4-42.4 Violated in 0 structures by 0.00 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-2.3 3.4=100 HG LEU 87 - H ARG 48 far 0 93 0 - 5.5-31.9 HB3 GLU 41 - H ARG 48 far 0 100 0 - 7.4-10.8 HG LEU 87 - H ARG 348 far 0 93 0 - 7.8-46.9 HG LEU 86 - H ARG 48 far 0 97 0 - 8.9-29.5 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 1 out of 9 assignments used, quality = 0.96: QG ARG 48 + H ARG 48 OK 96 99 100 96 2.4-4.0 4.4=56, 2.1/744=52...(9) QG ARG 46 - H ARG 48 far 6 76 8 - 4.3-6.0 QB ALA 43 - H ARG 48 far 2 92 3 - 4.8-6.6 HG LEU 45 - H ARG 48 far 0 98 0 - 5.1-6.9 QB ALA 43 - H ARG 348 far 0 92 0 - 6.1-17.1 QB ALA 95 - H ARG 48 far 0 96 0 - 7.0-25.1 QB ALA 95 - H ARG 348 far 0 96 0 - 8.0-18.5 HG LEU 45 - H ARG 348 far 0 98 0 - 8.3-37.6 QG ARG 46 - H ARG 348 far 0 76 0 - 8.8-19.7 Violated in 20 structures by 0.35 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.1-5.5 1954=100, 764/1958=74...(6) QD1 LEU 87 - H ARG 48 far 12 98 13 - 5.7-24.8 QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.9-8.9 QD1 LEU 87 - H ARG 348 far 0 98 0 - 7.7-23.7 QD2 LEU 45 - H ARG 348 far 0 100 0 - 8.1-16.3 QD1 LEU 84 - H ARG 48 far 0 98 0 - 8.9-19.7 QD2 LEU 89 - H ARG 48 far 0 99 0 - 9.8-21.9 Violated in 12 structures by 0.14 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.6-2.9 3.0=100 HD2 ARG 108 - H LEU 73 far 0 99 0 - 6.5-27.6 HB2 PHE 47 - H LEU 73 far 0 97 0 - 7.3-12.1 HD2 ARG 108 - H LEU 373 far 0 99 0 - 7.9-65.1 QD ARG 46 - H LEU 73 far 0 98 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.98: HB3 TRP 72 + H LEU 73 OK 98 100 100 98 2.4-4.4 2641=68, 1.8/2646=57...(9) QB PRO 40 - H LEU 73 far 11 63 18 - 4.5-14.6 QB PRO 40 - H LEU 373 far 3 63 5 - 5.0-32.0 HD3 ARG 78 - H LEU 73 far 0 99 0 - 6.0-14.8 HB2 ASP 37 - H LEU 73 far 0 63 0 - 9.5-23.7 Violated in 9 structures by 0.19 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 1 out of 12 assignments used, quality = 0.83: QB GLN 71 + H LEU 73 OK 83 100 100 83 4.4-5.1 2341/315=72, 275/222=32 HG3 MET 83 - H LEU 73 poor 19 95 23 90 4.7-19.4 2956/106=51...(6) QG GLU 90 - H LEU 373 far 5 100 5 - 5.3-38.9 HG3 PRO 40 - H LEU 73 far 0 68 0 - 6.2-18.3 HB2 LEU 68 - H LEU 73 far 0 68 0 - 6.9-9.6 HG3 MET 83 - H LEU 373 far 0 95 0 - 7.2-57.1 QB GLU 67 - H LEU 73 far 0 92 0 - 7.9-9.0 QB GLU 85 - H LEU 373 far 0 93 0 - 8.0-43.2 HG3 PRO 40 - H LEU 373 far 0 68 0 - 8.1-46.6 QB GLU 114 - H LEU 373 far 0 76 0 - 9.0-44.4 QB GLU 114 - H LEU 73 far 0 76 0 - 9.0-17.8 QB GLU 85 - H LEU 73 far 0 93 0 - 9.2-14.3 Violated in 15 structures by 0.21 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.4-3.9 4.0=73, 1.8/753=71...(18) ?HB3 LEU 73 + H LEU 73 OK 85 92 100 92 2.2-3.9 1907=37, 1920/1928=32...(10) 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 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.2-3.9 1906=78, 1895/1928=67...(13) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.4-9.6 HG LEU 65 - H LEU 73 far 0 99 0 - 9.8-13.4 Violated in 2 structures by 0.02 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 73 + H LEU 73 OK 100 100 100 100 1.9-4.1 2.1/1928=60, 2.1/106=57...(19) ?HB3 LEU 73 + H LEU 73 OK 76 98 100 78 2.2-3.9 236/3.0=28, 1931/106=25...(9) QD1 LEU 89 - H LEU 373 far 0 76 0 - 7.7-34.0 QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.5-13.9 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 = 0.98: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.6-3.8 1928=98, 2.1/106=71...(17) ?HB3 LEU 73 - H LEU 73 poor 19 38 100 50 2.2-3.9 1777/106=18, 237/3.0=14...(6) HB3 ARG 44 - H LEU 73 far 0 76 0 - 5.8-11.5 HB3 ARG 44 - H LEU 373 far 0 76 0 - 7.7-49.3 QD1 LEU 73 - H LEU 373 far 0 98 0 - 9.9-27.1 Violated in 1 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 50 + H CYS 49 OK 95 100 100 95 4.4-5.1 3.0/141=84, 3.0/2026=46 HA GLN 64 - H CYS 49 far 0 89 0 - 9.9-12.5 Violated in 17 structures by 0.25 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.69: HA ARG 46 + H CYS 49 OK 69 83 100 83 3.4-4.8 771/141=46, 2003/761=43...(4) HA PHE 92 - H CYS 49 far 0 99 0 - 8.8-26.7 HA PHE 92 - H CYS 349 far 0 99 0 - 9.4-43.7 Violated in 4 structures by 0.06 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.3-3.5 3.6=100 HD2 PRO 40 - H CYS 49 far 0 96 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 45 + H CYS 49 OK 63 98 95 68 4.4-5.9 1958/138=53, 748/4.6=19 HA2 GLY 94 - H CYS 49 far 0 100 0 - 8.3-31.0 HA2 GLY 94 - H CYS 349 far 0 100 0 - 9.6-43.9 Violated in 20 structures by 0.73 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.97: HB2 CYS 49 + H CYS 49 OK 97 100 100 97 2.1-2.4 1.8/761=79, 4.1=71...(4) HB3 PHE 92 - H CYS 49 far 0 65 0 - 10.0-25.0 Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.93: HB3 CYS 49 + H CYS 49 OK 93 100 100 93 2.3-3.4 1.8/760=65, 4.1=58...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.7-8.9 Violated in 4 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 = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 2.7-3.3 3.8=100 HG LEU 87 - H CYS 49 far 0 100 0 - 7.5-32.5 HB3 GLU 41 - H CYS 49 far 0 96 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.95: QG ARG 48 + H CYS 49 OK 93 99 100 94 3.2-4.6 4.6=69, 747/138=62...(6) QG ARG 46 + H CYS 49 OK 26 76 65 52 4.3-6.2 3.6/757=52 HG LEU 45 - H CYS 49 far 0 98 0 - 6.0-8.7 QB ALA 95 - H CYS 49 far 0 96 0 - 6.1-25.2 QB ALA 43 - H CYS 49 far 0 92 0 - 6.1-8.7 QB ALA 95 - H CYS 349 far 0 96 0 - 6.5-17.2 QB ALA 43 - H CYS 349 far 0 92 0 - 7.0-15.7 HG LEU 45 - H CYS 349 far 0 98 0 - 9.8-35.8 Violated in 3 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 - 5.4-9.3 HB2 LEU 65 - H LEU 93 far 0 85 0 - 5.7-16.1 HB2 LEU 65 - H LEU 393 far 0 85 0 - 6.4-53.8 HB2 PRO 109 - H LEU 93 far 0 71 0 - 7.2-9.7 HB VAL 104 - H LEU 93 far 0 100 0 - 7.3-9.1 QG PRO 75 - H LEU 393 far 0 81 0 - 8.6-42.2 HB3 GLU 81 - H LEU 393 far 0 68 0 - 8.8-64.2 QB ARG 70 - H LEU 93 far 0 95 0 - 9.7-13.9 Violated in 20 structures by 2.88 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 93 + H LEU 93 OK 99 100 100 100 2.6-3.5 3282=84, 3.0/2718=53...(13) HB3 LEU 65 - H LEU 393 far 0 92 0 - 5.8-54.5 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.0-17.6 HG LEU 62 - H LEU 93 far 0 60 0 - 6.5-13.7 HG LEU 62 - H LEU 393 far 0 60 0 - 6.8-55.8 HB3 LEU 86 - H LEU 93 far 0 68 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 2.1-4.2 2.1/2718=64, 3300=61...(15) QG1 VAL 88 - H LEU 93 poor 14 90 25 61 4.0-6.4 2262/1173=30...(5) HB3 LEU 96 - H LEU 93 far 10 100 10 - 4.4-6.9 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.4-8.3 QG2 ILE 100 - H LEU 93 far 0 76 0 - 6.8-10.3 QD2 LEU 118 - H LEU 93 far 0 99 0 - 7.7-9.8 QG1 VAL 77 - H LEU 393 far 0 83 0 - 8.8-38.7 QG1 VAL 77 - H LEU 93 far 0 83 0 - 9.3-21.2 Violated in 14 structures by 0.21 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 2 out of 3 assignments used, quality = 0.92: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 2.1-4.2 2.1/2718=61, 2.1/766=56...(16) QD1 LEU 65 + H LEU 93 OK 49 71 78 90 3.9-13.1 3230/3.6=33, 2401/421=26...(14) QD1 LEU 65 - H LEU 393 far 4 71 5 - 4.1-27.7 Violated in 13 structures by 0.17 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 3.4-4.2 3332/3.0=71, 3357=61...(17) Violated in 0 structures by 0.00 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.85: HA ARG 48 + H PHE 50 OK 85 90 100 94 3.1-3.8 3.6/141=76, 1997=57...(5) Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.56: HA ARG 46 + H PHE 50 OK 56 83 73 93 5.1-6.6 757/141=73, 2003/4.5=49 HA PHE 92 - H PHE 50 far 0 99 0 - 6.5-24.7 HA PHE 92 - H PHE 350 far 0 99 0 - 7.2-44.8 Violated in 20 structures by 1.23 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 50 + H PHE 50 OK 97 100 100 98 2.3-3.0 1.8/775=68, 2021=67...(10) HB2 PHE 47 - H PHE 50 far 10 97 10 - 4.1-5.7 QD ARG 46 - H PHE 50 far 0 98 0 - 5.4-9.2 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 5 assignments used, quality = 0.99: HB2 CYS 49 + H PHE 50 OK 99 100 100 99 3.6-4.1 4.5=89, 760/141=70...(4) HB3 PHE 92 - H PHE 50 far 0 65 0 - 7.8-23.0 HB3 PHE 92 - H PHE 350 far 0 65 0 - 8.1-46.2 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.7-22.9 HB2 PHE 92 - H PHE 350 far 0 73 0 - 9.1-47.7 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.75: HB3 CYS 49 + H PHE 50 OK 75 76 100 99 3.6-4.1 4.5=90, 1.8/773=78...(4) QD ARG 48 - H PHE 50 poor 15 85 28 66 4.5-6.6 4.6/770=43, 2.1/777=39 HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.0-6.9 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 3 assignments used, quality = 0.97: HB3 PHE 50 + H PHE 50 OK 97 99 100 98 2.1-2.8 1.8/772=72, 2017=69...(10) HB2 CYS 69 - H PHE 50 far 0 83 0 - 7.4-11.7 HD3 ARG 44 - H PHE 50 far 0 95 0 - 7.6-11.6 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.54: HG2 GLN 91 + H PHE 50 OK 54 100 95 57 3.1-28.5 3214/779=54, 3310/777=4 HG2 GLN 91 - H PHE 350 far 5 100 5 - 2.7-42.4 HG LEU 87 - H PHE 50 far 0 65 0 - 7.8-30.6 QB ARG 66 - H PHE 50 far 0 71 0 - 9.9-11.9 Violated in 6 structures by 1.27 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.97: QG ARG 48 + H PHE 50 OK 87 100 100 87 4.2-5.1 4.6/141=56, 3.4/770=55...(5) QB ALA 95 + H PHE 50 OK 76 100 78 99 4.4-23.5 278/4.5=60, 1714/772=54...(9) QB ALA 95 - H PHE 350 far 5 100 5 - 5.0-18.1 QB ALA 43 - H PHE 50 far 0 99 0 - 7.0-10.2 HG LEU 45 - H PHE 50 far 0 100 0 - 8.0-10.8 QB ALA 43 - H PHE 350 far 0 99 0 - 8.5-16.6 QG ARG 66 - H PHE 50 far 0 68 0 - 10.0-11.5 Violated in 4 structures by 0.05 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 68 + H PHE 50 OK 97 100 98 99 4.0-6.0 2509=83, 279/4.5=67...(5) Violated in 13 structures by 0.32 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 3.9-5.1 2014/772=57, 2011/775=56...(8) HG2 ARG 44 - H PHE 50 far 2 100 3 - 5.6-11.2 Violated in 16 structures by 0.33 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.7-4.3 4.4=96, 3.0/796=86...(7) HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.3-9.3 QD ARG 46 - H HIS 51 far 0 100 0 - 7.9-12.3 HD3 PRO 97 - H HIS 51 far 0 83 0 - 9.5-22.5 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 99 3.0-3.5 2057=80, 1.8/784=75...(8) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.93: HB3 HIS 51 + H HIS 51 OK 93 95 100 99 2.2-3.9 3.9=75, 1.8/782=71...(9) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.2-6.6 Violated in 12 structures by 0.09 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.7-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLN 64 - H HIS 51 far 15 97 15 - 5.4-9.6 QG GLU 54 - H HIS 51 far 0 98 0 - 9.4-11.1 Violated in 20 structures by 2.03 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 95 + H HIS 51 OK 95 100 95 100 3.6-21.5 1718/3.0=90, 278/75=80...(13) QB ALA 95 - H HIS 351 far 5 100 5 - 4.7-19.2 QG ARG 48 - H HIS 51 far 0 99 0 - 7.5-9.1 QB ALA 43 - H HIS 51 far 0 100 0 - 9.7-13.9 Violated in 2 structures by 0.83 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 9.2-14.5 HA GLN 64 - H TYR 52 far 0 73 0 - 9.8-12.2 HD2 PRO 58 - H TYR 352 far 0 100 0 - 10.0-51.3 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 9 assignments used, quality = 0.42: HD2 PRO 97 + H TYR 52 OK 42 100 45 93 5.5-22.1 3426/149=59, ~3382=47...(5) HD2 PRO 97 - H TYR 352 far 2 100 3 - 6.4-52.1 HA3 GLY 94 - H TYR 52 far 0 63 0 - 7.1-26.8 HA ARG 48 - H TYR 52 far 0 87 0 - 7.6-9.8 HA GLU 54 - H TYR 52 far 0 92 0 - 7.6-8.6 HA3 GLY 94 - H TYR 352 far 0 63 0 - 8.5-47.7 HD3 PRO 98 - H TYR 52 far 0 85 0 - 8.6-27.2 HD3 PRO 58 - H TYR 52 far 0 100 0 - 9.0-13.8 HD3 PRO 98 - H TYR 352 far 0 85 0 - 9.7-55.6 Violated in 20 structures by 2.47 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.94: HB2 HIS 51 + H TYR 52 OK 94 96 100 99 3.1-3.9 3.0/151=70, 2058=69...(7) Violated in 3 structures by 0.01 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.98: QB TYR 52 + H TYR 52 OK 98 100 100 98 2.1-2.3 3.4=89, 2.3/62=45...(6) Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.95: QB ALA 95 + H TYR 52 OK 95 100 95 100 1.6-20.7 1727=100, 1718/151=54...(14) QB ALA 95 - H TYR 352 far 5 100 5 - 2.2-21.7 QG ARG 48 - H TYR 52 far 0 99 0 - 7.6-10.4 Violated in 1 structures by 0.85 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 4 assignments used, quality = 0.52: HG LEU 96 + H TYR 52 OK 52 97 65 84 5.8-21.6 ~1749=52, ~2060=49, 3310/1727=32 HG2 GLN 91 - H TYR 52 poor 7 71 43 23 4.8-25.0 3310/1727=22 HG LEU 96 - H TYR 352 far 2 97 3 - 6.1-51.7 HG2 GLN 91 - H TYR 352 far 2 71 3 - 6.4-44.1 Violated in 20 structures by 2.28 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 6 assignments used, quality = 0.00: HB3 PRO 97 - H TYR 52 far 0 93 0 - 7.0-24.9 QB GLU 54 - H TYR 52 far 0 100 0 - 7.9-9.3 HB3 PRO 97 - H TYR 352 far 0 93 0 - 8.4-54.6 HB3 GLU 60 - H TYR 52 far 0 90 0 - 9.1-11.2 HG LEU 93 - H TYR 52 far 0 73 0 - 9.4-21.7 HG LEU 68 - H TYR 52 far 0 85 0 - 9.7-12.7 Violated in 20 structures by 1.83 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 1 assignment used, quality = 0.00: HG3 PRO 58 - H TYR 352 far 0 76 0 - 10.0-50.7 Violated in 20 structures by 89.07 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 50 + H HIS 51 OK 95 100 100 95 2.1-2.3 2029=71, 81/75=31...(10) HA GLN 64 - H HIS 51 far 0 73 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + H GLU 53 OK 98 100 100 98 3.2-4.9 262/4.0=72, 60/150=67...(5) Violated in 2 structures by 0.01 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 2.9=100 HA THR 56 - H GLU 53 far 0 78 0 - 5.6-6.7 HA2 GLY 57 - H GLU 53 far 0 76 0 - 6.0-8.0 HA GLU 60 - H GLU 53 far 0 99 0 - 7.4-8.8 HA2 GLY 57 - H GLU 353 far 0 76 0 - 8.9-52.1 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 41/150=35...(6) HD2 PRO 58 - H GLU 353 far 0 96 0 - 6.1-52.8 HD2 PRO 58 - H GLU 53 far 0 96 0 - 7.1-10.2 HA GLN 64 - H GLU 53 far 0 89 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.5-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.8-2.3 4.5=72, 2.5/803=69...(14) HB3 GLN 64 - H GLU 53 far 0 90 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.4-3.7 4.1=96, 1.8/803=80...(8) HB2 LEU 65 - H GLU 53 far 0 68 0 - 7.1-10.5 QB ARG 123 - H GLU 53 far 0 100 0 - 9.9-13.8 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 1 assignment used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 99 2.6-3.3 4.1=83, 1.8/802=70...(8) Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 100 92 2.2-2.4 1.8/1494=65, 1496=52...(7) QB TYR 52 - H ASP 120 far 0 99 0 - 8.5-12.5 QB TYR 52 - H ASP 420 far 0 99 0 - 9.9-38.7 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 9 assignments used, quality = 1.00: HB VAL 119 + H ASP 120 OK 99 100 100 99 1.9-2.8 3968=61, 2.1/806=54...(11) HG2 PRO 58 + H ASP 120 OK 67 96 95 74 1.9-6.8 1755/806=20, 606/807=17...(10) HG3 GLU 67 - H ASP 120 far 0 85 0 - 6.4-21.4 HG2 PRO 97 - H ASP 120 far 0 97 0 - 7.1-8.9 QB GLN 107 - H ASP 120 far 0 68 0 - 7.2-12.6 QG GLU 54 - H ASP 120 far 0 98 0 - 7.9-14.2 QG GLU 54 - H ASP 420 far 0 98 0 - 8.1-42.6 HG3 GLU 114 - H ASP 120 far 0 100 0 - 9.3-12.0 HB2 GLN 64 - H ASP 120 far 0 97 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.7-3.2 3981=82, 2.1/807=64...(12) QD2 LEU 68 - H ASP 120 far 0 92 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 3.4-3.9 3970=94, 2.1/806=75...(11) Violated in 0 structures by 0.00 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.98: QB GLU 54 + H ALA 55 OK 98 100 100 98 2.7-3.6 4.0=84, 2.1/809=71...(6) HB3 PRO 97 - H ALA 55 far 0 81 0 - 7.0-20.3 HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.1-9.0 QB GLU 54 - H ALA 355 far 0 100 0 - 9.5-43.4 HB3 GLU 60 - H ALA 355 far 0 98 0 - 9.7-52.6 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.88: QG GLU 54 + H ALA 55 OK 88 92 100 96 2.3-3.9 2.1/808=66, 101/3.6=50...(7) HG2 PRO 58 - H ALA 355 far 0 87 0 - 5.3-57.6 HG2 PRO 97 - H ALA 55 far 0 100 0 - 7.1-19.0 QG GLU 125 - H ALA 55 far 0 71 0 - 8.8-20.8 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.0-11.2 HB VAL 119 - H ALA 55 far 0 98 0 - 10.0-14.8 Violated in 19 structures by 0.23 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.72: HB3 GLU 53 + H ALA 55 OK 72 73 100 98 3.9-4.5 ~1709=56, ~1710=46...(8) HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.5-15.4 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.0-2.2 3.0=100 QB ALA 55 - H ALA 355 far 0 100 0 - 9.5-32.3 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.81: QG2 THR 56 + H ALA 55 OK 81 83 100 97 4.1-5.6 2114/3.0=67, 4.1/153=59...(8) QG2 THR 56 - H ALA 355 far 0 83 0 - 8.9-28.0 Violated in 9 structures by 0.09 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.5-4.1 2186=96, 3.6/153=75...(9) QA GLY 128 - H THR 56 far 5 100 5 - 4.9-24.0 HD3 PRO 58 - H THR 56 far 4 81 5 - 6.3-7.0 HD3 PRO 58 - H THR 356 far 2 81 3 - 6.1-55.9 HD2 PRO 97 - H THR 56 far 0 87 0 - 7.4-16.3 HA GLU 54 - H THR 356 far 0 100 0 - 9.1-56.7 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 2.1-2.7 2091=65, 2077/1707=62...(11) HB3 GLN 64 - H THR 56 far 0 90 0 - 9.1-12.2 Violated in 1 structures by 0.01 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.96: HB2 GLU 53 + H THR 56 OK 94 95 100 100 2.5-3.8 2.5/814=71, 2096=67...(10) HB3 GLU 60 + H THR 56 OK 33 87 43 89 4.5-6.6 2233/818=51, 2102/4.0=29...(7) QB ARG 123 - H THR 56 far 0 95 0 - 8.3-12.4 HB3 GLU 60 - H THR 356 far 0 87 0 - 9.6-51.5 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 3.9-5.0 2.5/814=83, 1.8/2096=79...(9) Violated in 1 structures by 0.01 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.6-3.1 1707=99, 3.0/153=48...(9) QB ALA 55 - H THR 356 far 0 99 0 - 9.0-30.7 Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 2.1-3.8 4.1=79, 704/3.0=74...(14) QG2 THR 56 - H THR 356 far 0 99 0 - 8.4-26.3 HB3 LEU 62 - H THR 56 far 0 71 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 3 out of 6 assignments used, quality = 0.99: HB THR 56 + H GLY 57 OK 88 97 100 91 3.6-4.2 110/3.6=45, 2.1/827=41...(12) HA ALA 55 + H GLY 57 OK 73 100 98 75 3.8-4.5 2.1/826=43, 2114/827=23...(6) HA THR 56 + H GLY 57 OK 58 65 100 89 3.0-3.5 3.6=62, 3.2/827=33...(11) HA ALA 55 - H GLY 357 far 0 100 0 - 6.7-58.2 HA THR 56 - H GLY 357 far 0 65 0 - 8.5-53.9 HB THR 56 - H GLY 357 far 0 97 0 - 9.5-52.7 Violated in 17 structures by 0.06 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 5 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-3.0 2.9=100 HA2 GLY 57 - H GLY 357 far 0 97 0 - 4.9-54.9 HA GLU 53 - H GLY 57 far 0 93 0 - 5.2-6.4 HA GLU 60 - H GLY 57 far 0 100 0 - 6.3-7.6 HA GLU 60 - H GLY 357 far 0 100 0 - 10.0-53.5 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 54 + H GLY 57 OK 99 100 100 99 2.9-3.4 2185=49, 3.4/825=40...(14) HD3 PRO 58 + H GLY 57 OK 83 93 100 89 4.3-4.8 4.8=54, ~2147=39...(7) QA GLY 128 - H GLY 57 far 5 98 5 - 3.6-22.9 HD3 PRO 58 - H GLY 357 far 5 93 5 - 5.0-56.2 HA GLU 54 - H GLY 357 far 0 100 0 - 6.6-56.9 HD2 PRO 97 - H GLY 57 far 0 97 0 - 6.7-14.0 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 3 out of 6 assignments used, quality = 1.00: HB3 GLU 60 + H GLY 57 OK 94 100 98 97 3.4-5.8 2233/827=57, 3.0/824=54...(10) QB GLU 54 + H GLY 57 OK 84 87 100 97 4.2-5.0 2.1/825=63, 2.5/2185=55...(8) HB2 GLU 53 + H GLY 57 OK 60 68 95 92 4.8-5.7 2.5/823=44, 2582/827=30...(8) QB GLU 54 - H GLY 357 far 0 87 0 - 5.9-41.9 QB ARG 123 - H GLY 57 far 0 68 0 - 7.0-11.0 HB3 GLU 60 - H GLY 357 far 0 100 0 - 7.8-52.5 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.97: QG GLU 53 + H GLY 57 OK 94 98 98 98 3.3-4.7 1710/826=58, 2078/827=51...(10) HB2 GLU 60 + H GLY 57 OK 56 87 70 93 3.4-6.0 3.0/824=50, 2236/827=46...(8) HB2 GLU 60 - H GLY 357 far 0 87 0 - 7.9-53.9 QG GLU 53 - H GLY 357 far 0 98 0 - 9.6-35.8 Violated in 1 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.93: HG3 GLU 60 + H GLY 57 OK 93 99 95 98 4.0-6.2 2229/827=67, 2108/3.6=53...(9) HG3 GLU 60 - H GLY 357 far 0 99 0 - 6.6-51.2 QG GLU 99 - H GLY 57 far 0 76 0 - 9.3-15.2 Violated in 18 structures by 0.77 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.68: QG GLU 54 + H GLY 57 OK 68 78 100 87 4.9-5.5 3.4/2185=58, 2190/400=38...(4) HG2 PRO 58 - H GLY 357 far 4 71 5 - 5.0-55.9 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.5-7.0 HG2 PRO 97 - H GLY 57 far 0 100 0 - 7.2-14.6 QG GLU 125 - H GLY 57 far 0 87 0 - 7.2-18.7 QG GLU 54 - H GLY 357 far 0 78 0 - 7.9-41.0 HB VAL 119 - H GLY 57 far 0 90 0 - 7.9-10.6 HB2 GLN 64 - H GLY 57 far 0 100 0 - 9.6-12.8 Violated in 20 structures by 0.45 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 55 + H GLY 57 OK 94 99 100 95 4.2-4.7 2106/3.6=44, 817/4.4=43...(10) QB ALA 55 - H GLY 357 far 0 99 0 - 7.7-30.8 Violated in 20 structures by 0.57 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 1.8-4.5 4.3=77, 704/3.6=66...(16) QG2 THR 56 - H GLY 357 far 0 99 0 - 6.5-26.5 HB3 LEU 62 - H GLY 57 far 0 71 0 - 8.0-12.1 HB3 LEU 62 - H GLY 357 far 0 71 0 - 9.7-51.6 Violated in 1 structures by 0.03 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-4.1 3.5=99, 829/1.7=77...(7) HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 5.8-11.1 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 6.3-57.6 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 7.6-13.2 HG2 GLN 59 - HE22 GLN 359 far 0 85 0 - 8.9-59.7 Violated in 14 structures by 0.21 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.84: HG2 GLN 59 + HE21 GLN 59 OK 84 85 100 99 2.4-4.1 3.5=87, 828/1.7=68...(7) HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.7-11.6 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 7.0-57.4 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 8.3-12.8 HG2 GLN 59 - HE21 GLN 359 far 0 85 0 - 9.5-58.8 Violated in 12 structures by 0.20 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 2 out of 6 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.7-2.9 2.9=100 HA2 GLY 57 + H GLU 60 OK 33 76 83 53 3.5-4.9 2.9/398=24, 3.7/859=23...(5) HA THR 56 - H GLU 60 far 0 78 0 - 4.8-6.4 HA ALA 117 - H GLU 60 far 0 97 0 - 5.3-10.5 HA2 GLY 57 - H GLU 360 far 0 76 0 - 8.3-55.7 HA GLU 53 - H GLU 60 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 2 out of 7 assignments used, quality = 0.98: HA GLU 60 + H GLN 59 OK 85 100 100 85 4.8-5.5 3.5/162=51, ~2212=28...(8) HA2 GLY 57 + H GLN 59 OK 85 89 100 96 3.4-4.4 1.8/170=64, 2147/832=56...(7) HA ALA 117 - H GLN 59 far 5 90 5 - 5.3-7.7 HA THR 56 - H GLN 59 far 0 63 0 - 6.5-8.2 HA2 GLY 57 - H GLN 359 far 0 89 0 - 7.9-56.3 HA GLU 53 - H GLN 359 far 0 99 0 - 8.9-52.8 HA GLU 53 - H GLN 59 far 0 99 0 - 9.5-11.5 Violated in 5 structures by 0.01 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 2.6-4.0 2.3/836=75, 1.8/834=66...(11) HA ALA 63 - H GLN 59 far 0 100 0 - 6.7-9.4 HD2 PRO 58 - H GLN 359 far 0 100 0 - 7.4-56.0 HA TYR 52 - H GLN 59 far 0 100 0 - 7.7-10.3 HA GLU 114 - H GLN 59 far 0 98 0 - 8.8-10.6 HA TYR 52 - H GLN 359 far 0 100 0 - 9.0-49.5 HA GLN 64 - H GLN 59 far 0 73 0 - 9.5-11.6 Violated in 5 structures by 0.02 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.9 3.0=100 QA GLY 127 - H GLN 59 far 0 99 0 - 6.0-18.0 HA GLN 59 - H GLN 359 far 0 100 0 - 7.2-56.9 HA PRO 112 - H GLN 59 far 0 83 0 - 7.4-9.6 QA GLY 121 - H GLN 59 far 0 89 0 - 8.3-9.6 HA ALA 115 - H GLN 59 far 0 76 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.6-3.9 2.3/836=83, 1.8/832=82...(15) HA GLU 54 - H GLN 359 far 5 92 5 - 5.0-54.8 QA GLY 128 - H GLN 59 far 0 78 0 - 6.3-19.8 HA GLU 113 - H GLN 59 far 0 87 0 - 6.3-7.8 HA GLU 54 - H GLN 59 far 0 92 0 - 6.5-8.1 HD3 PRO 58 - H GLN 359 far 0 100 0 - 8.1-55.7 HD2 PRO 97 - H GLN 59 far 0 100 0 - 8.5-10.3 HA GLU 113 - H GLN 359 far 0 87 0 - 9.4-59.5 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.86: HG2 GLN 59 + H GLN 59 OK 86 87 100 99 1.5-4.0 2.5/837=70, 1.8/2219=50...(11) HG2 GLU 113 - H GLN 359 far 0 85 0 - 7.0-58.5 HG2 GLU 113 - H GLN 59 far 0 85 0 - 7.0-10.4 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.2-10.1 Violated in 8 structures by 0.12 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.56: HG2 PRO 58 + H GLN 59 OK 56 60 100 93 3.3-4.1 2.3/832=54, 2.3/834=48...(9) HG3 GLU 113 - H GLN 59 far 0 99 0 - 7.0-9.9 HG3 GLU 113 - H GLN 359 far 0 99 0 - 7.9-58.9 HG2 PRO 58 - H GLN 359 far 0 60 0 - 8.2-57.7 Violated in 18 structures by 0.35 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 10 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 98 2.3-2.8 3.2=79, 2.5/835=45...(14) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.5-6.2 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.3-9.4 QB GLN 59 - H GLN 359 far 0 95 0 - 8.3-41.6 QB GLU 67 - H GLN 59 far 0 100 0 - 8.3-13.1 HB2 GLU 60 - H GLN 359 far 0 100 0 - 8.6-56.5 HB2 LEU 118 - H GLN 59 far 0 100 0 - 9.0-12.5 HG3 PRO 97 - H GLN 59 far 0 76 0 - 9.1-11.9 QB GLU 114 - H GLN 59 far 0 98 0 - 9.7-11.1 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.57: HB2 LEU 62 + H GLN 59 OK 57 100 58 100 3.9-7.0 3.0/839=66, 883/161=63...(15) HB2 LEU 62 - H GLN 359 far 0 100 0 - 7.9-55.7 HG3 ARG 123 - H GLN 59 far 0 100 0 - 8.2-11.2 Violated in 17 structures by 1.20 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.62: HG LEU 62 + H GLN 59 OK 62 99 63 100 4.4-7.1 2.1/842=69, 3.0/838=67...(18) HG LEU 62 - H GLN 359 far 5 99 5 - 5.5-55.2 QB ALA 115 - H GLN 59 far 0 99 0 - 6.5-8.4 Violated in 15 structures by 0.86 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 2.4-3.9 2138/4.3=48, 1625/3.6=48...(18) QB ALA 116 - H GLN 359 far 0 99 0 - 7.6-32.5 Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + H GLN 59 OK 99 99 100 100 4.1-5.8 2156/834=68, 2145/832=66...(10) HG LEU 65 - H GLN 59 far 0 100 0 - 8.7-11.6 Violated in 14 structures by 0.24 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 2.8-5.6 2196/3.0=88, 2.1/839=84...(23) QD1 LEU 62 - H GLN 359 far 5 98 5 - 4.5-31.0 Violated in 1 structures by 0.03 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.64: HD3 PRO 58 + HE21 GLN 59 OK 64 65 100 98 3.2-4.7 1.8/846=61, 3.0/848=43...(11) HA GLU 113 - HE21 GLN 59 poor 20 97 23 89 5.3-9.4 3842/850=64, 3837/852=44...(5) HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.7-10.1 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 7.4-53.4 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 8.5-14.4 HA GLU 113 - HE21 GLN 359 far 0 97 0 - 9.1-58.4 Violated in 8 structures by 0.08 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 2.5-5.1 2203/3.5=63, 129/3.5=63...(13) HA ALA 116 + HE21 GLN 59 OK 51 81 65 98 3.0-6.8 2.1/850=82, ~856=53...(11) QA GLY 127 - HE21 GLN 59 far 2 78 3 - 5.6-16.4 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 7.0-11.7 HA GLN 59 - HE21 GLN 359 far 0 97 0 - 8.1-57.2 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 9.1-13.7 Violated in 6 structures by 0.14 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 3 out of 7 assignments used, quality = 0.96: HA2 GLY 57 + HE21 GLN 59 OK 89 97 95 97 1.8-6.5 3.7/846=59, ~399=54...(6) HA ALA 117 + HE21 GLN 59 OK 41 78 53 99 2.7-8.9 2.1/849=81, 1624/850=69...(5) HA GLU 60 + HE21 GLN 59 OK 38 100 55 69 3.9-8.3 4.9/844=36, 831/165=24...(6) HA LEU 118 - HE21 GLN 59 far 0 65 0 - 7.1-12.2 HA GLU 53 - HE21 GLN 359 far 0 93 0 - 7.5-52.9 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 9.0-14.3 HA2 GLY 57 - HE21 GLN 359 far 0 97 0 - 9.5-56.7 Violated in 1 structures by 0.02 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 58 + HE21 GLN 59 OK 99 100 100 100 1.6-5.3 1.8/843=71, ~2162=62...(12) HA GLU 114 - HE21 GLN 59 far 0 98 0 - 6.8-12.5 HA TYR 52 - HE21 GLN 359 far 0 100 0 - 7.2-50.1 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 7.9-13.3 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 8.0-10.7 HD2 PRO 58 - HE21 GLN 359 far 0 100 0 - 9.9-57.2 Violated in 1 structures by 0.01 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - HE21 GLN 359 far 4 83 5 - 5.8-34.5 QB TYR 52 - HE21 GLN 59 far 0 83 0 - 7.4-12.4 Violated in 20 structures by 3.09 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 10 assignments used, quality = 0.97: HB3 PRO 58 + HE21 GLN 59 OK 91 99 95 97 2.1-5.5 2138/850=50, 3.0/846=39...(13) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 1.8-4.3 4.0=91, 2.5/829=75...(11) HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 7.2-12.2 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 7.2-10.5 QB GLN 59 - HE21 GLN 359 far 0 63 0 - 8.0-41.9 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 8.1-17.3 HB3 PRO 58 - HE21 GLN 359 far 0 99 0 - 8.9-56.5 HB2 GLN 101 - HE21 GLN 59 far 0 71 0 - 8.9-16.0 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 9.4-14.6 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 9.5-18.2 Violated in 1 structures by 0.01 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.24: QB ALA 117 + HE21 GLN 59 OK 24 95 35 72 3.6-9.1 4.6/850=50, ~868=24...(4) QB ALA 63 - HE21 GLN 59 lone 2 93 23 9 5.5-8.5 2225/845=8 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 6.4-12.7 QB ALA 63 - HE21 GLN 359 far 0 93 0 - 8.7-30.2 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 9.7-36.6 Violated in 18 structures by 2.24 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 116 + HE21 GLN 59 OK 96 99 98 100 1.8-5.2 1658=68, 856/1.7=64...(18) QG2 THR 56 - HE21 GLN 59 lone 4 63 43 14 3.6-8.0 856/1.7=7, ~868=5, 1764/2163=3 QG2 THR 56 - HE21 GLN 359 far 0 63 0 - 6.1-27.2 QB ALA 116 - HE21 GLN 359 far 0 99 0 - 8.8-31.8 Violated in 8 structures by 0.36 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 5 assignments used, quality = 0.00: QG2 ILE 100 - HE21 GLN 59 far 2 100 3 - 5.0-10.1 HB3 LEU 96 - HE21 GLN 59 far 2 87 3 - 5.7-12.8 QD1 ILE 100 - HE21 GLN 59 far 2 78 3 - 4.1-9.5 QD2 LEU 118 - HE21 GLN 59 far 0 95 0 - 6.8-11.2 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 8.1-12.6 Violated in 19 structures by 1.70 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 62 + HE21 GLN 59 OK 86 90 95 100 2.9-6.8 1619/850=80, 857/1.7=74...(13) QD1 LEU 62 - HE21 GLN 359 far 5 90 5 - 4.4-30.2 Violated in 7 structures by 0.35 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.54: QD2 LEU 62 + HE21 GLN 59 OK 54 99 55 100 4.5-8.9 2.1/852=82, 1618/850=80...(11) QD2 LEU 62 - HE21 GLN 359 far 5 99 5 - 5.1-28.9 Violated in 19 structures by 1.58 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 14 assignments used, quality = 0.99: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.6-4.5 4.0=100 HB3 PRO 58 + HE22 GLN 59 OK 78 81 98 99 2.7-5.3 2138/856=46, 848/1.7=45...(15) HB2 GLU 60 - HE22 GLN 59 poor 6 57 43 26 3.4-10.0 3.0/868=17, ~845=9, 881/186=2 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.0-11.9 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.0-12.6 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 7.0-9.6 QB GLN 59 - HE22 GLN 359 far 0 93 0 - 7.1-42.3 QB GLU 67 - HE22 GLN 59 far 0 68 0 - 7.8-14.6 HB3 PRO 58 - HE22 GLN 359 far 0 81 0 - 8.5-56.6 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 8.6-12.3 QG PRO 126 - HE22 GLN 59 far 0 63 0 - 8.8-18.2 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 8.9-14.1 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 9.3-56.0 HB2 GLU 60 - HE22 GLN 359 far 0 57 0 - 9.9-57.1 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.25: QB ALA 117 + HE22 GLN 59 OK 25 63 53 75 2.6-8.2 4.6/856=50, 2.1/868=35...(4) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 6.5-12.6 QB ALA 117 - HE22 GLN 359 far 0 63 0 - 9.2-36.7 Violated in 15 structures by 1.48 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 116 + HE22 GLN 59 OK 98 99 100 100 1.7-4.4 850/1.7=74, 1622/3.5=52...(20) QG2 THR 56 - HE22 GLN 59 poor 11 63 43 42 4.3-9.1 4.3/399=32, 3.2/868=7...(4) QG2 THR 56 - HE22 GLN 359 far 0 63 0 - 7.0-27.5 QB ALA 116 - HE22 GLN 359 far 0 99 0 - 8.1-32.1 Violated in 7 structures by 0.09 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 100 100 100 100 2.9-5.8 1619/856=71, 852/1.7=67...(15) QD1 LEU 62 - HE22 GLN 359 far 5 100 5 - 3.6-30.3 Violated in 4 structures by 0.09 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.5=100 QA GLY 127 - H GLU 60 far 0 100 0 - 6.9-20.4 QA GLY 121 - H GLU 60 far 0 97 0 - 7.6-12.0 HA PRO 112 - H GLU 60 far 0 95 0 - 8.2-11.7 HA GLN 59 - H GLU 360 far 0 97 0 - 8.5-56.1 HA PHE 92 - H GLU 60 far 0 68 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 7 assignments used, quality = 0.88: HD3 PRO 58 + H GLU 60 OK 88 99 100 89 3.3-5.6 834/4.6=59, 4.8/398=47...(5) HA GLU 54 - H GLU 360 far 5 99 5 - 6.1-53.3 QA GLY 128 - H GLU 60 far 5 92 5 - 6.0-22.2 HA GLU 113 - H GLU 60 far 0 71 0 - 6.8-9.2 HA GLU 54 - H GLU 60 far 0 99 0 - 7.0-7.9 HD3 PRO 58 - H GLU 360 far 0 99 0 - 8.4-55.1 HD2 PRO 97 - H GLU 60 far 0 100 0 - 9.1-11.7 Violated in 15 structures by 0.39 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.90: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 1.9-4.4 3.0/862=61, 1.8/2239=57...(15) HG3 GLU 60 + H GLU 60 OK 62 63 100 100 2.0-4.6 3.0/862=61, 1.8/2245=58...(15) HB2 PRO 58 - H GLU 60 poor 19 97 20 - 4.5-6.1 HB2 PRO 58 - H GLU 360 far 0 97 0 - 7.0-54.4 HG2 GLU 67 - H GLU 60 far 0 99 0 - 9.4-12.8 HG3 GLU 60 - H GLU 360 far 0 63 0 - 9.6-53.5 Violated in 15 structures by 0.31 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 7 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.3-3.6 2250=67, 1.8/862=62...(17) QB GLN 59 + H GLU 60 OK 88 99 100 89 2.2-3.6 2212=58, 2.5/2220=28...(8) HB2 PRO 112 - H GLU 60 far 0 85 0 - 7.6-11.6 QB GLU 67 - H GLU 60 far 0 100 0 - 7.6-11.3 HB3 GLN 64 - H GLU 60 far 0 73 0 - 7.8-9.7 QB GLN 59 - H GLU 360 far 0 99 0 - 9.2-40.9 HB2 GLU 60 - H GLU 360 far 0 98 0 - 9.7-56.2 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 9 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.3-3.0 2251=71, 1.8/2250=59...(18) QB GLU 54 - H GLU 360 far 0 73 0 - 5.3-38.6 QB ARG 123 - H GLU 60 far 0 83 0 - 8.0-12.4 QB GLU 54 - H GLU 60 far 0 73 0 - 8.4-9.1 HB2 GLU 53 - H GLU 60 far 0 83 0 - 8.7-10.0 HB2 GLU 113 - H GLU 360 far 0 76 0 - 8.9-58.4 HB2 GLU 113 - H GLU 60 far 0 76 0 - 9.3-11.7 HB VAL 104 - H GLU 60 far 0 63 0 - 9.8-13.9 HB3 GLU 60 - H GLU 360 far 0 97 0 - 10.0-54.9 Violated in 1 structures by 0.02 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 63 + H GLU 60 OK 97 99 100 98 3.5-5.2 2225/2.9=84, 2234/862=61...(6) HB2 LEU 96 - H GLU 60 far 0 96 0 - 9.0-12.6 HG12 ILE 100 - H GLU 60 far 0 81 0 - 9.4-13.6 Violated in 19 structures by 0.36 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - H GLU 60 far 0 100 0 - 7.9-8.7 QB ALA 115 - H GLU 60 far 0 63 0 - 7.9-9.6 QB ALA 55 - H GLU 360 far 0 100 0 - 9.2-27.6 Violated in 20 structures by 2.97 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 3.3-4.3 1776=99, 2233/862=68...(11) QG2 THR 56 - H GLU 360 far 0 100 0 - 7.2-26.8 Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 2 out of 11 assignments used, quality = 0.97: HD3 PRO 58 + HE22 GLN 59 OK 94 95 100 99 3.1-5.9 2162=58, 843/1.7=56...(11) HA GLU 113 + HE22 GLN 59 OK 44 100 50 88 4.1-9.0 1623/856=65, 3837/857=53...(5) HA GLU 54 - HE22 GLN 59 far 1 60 3 - 6.1-11.0 HA GLU 54 - HE22 GLN 359 far 0 60 0 - 6.2-55.5 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.8-8.9 HA LEU 62 - HE22 GLN 359 far 0 81 0 - 7.3-53.5 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 7.5-11.8 HA GLU 113 - HE22 GLN 359 far 0 100 0 - 7.8-58.5 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 8.1-13.9 HD2 PRO 126 - HE22 GLN 59 far 0 83 0 - 9.3-18.5 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 9.9-13.2 Violated in 7 structures by 0.10 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 7 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 2.7-4.8 2203/3.5=75, 2204/3.5=73...(14) QA GLY 127 - HE22 GLN 59 far 2 99 3 - 4.4-16.6 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.2-10.0 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.5-10.7 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 6.5-10.0 HA GLN 59 - HE22 GLN 359 far 0 100 0 - 7.8-58.1 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 8.9-13.0 Violated in 2 structures by 0.02 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 2 out of 5 assignments used, quality = 0.66: HA ALA 117 + HE22 GLN 59 OK 51 100 53 97 2.6-8.0 2.1/855=80, 1624/856=60...(6) HA GLU 60 + HE22 GLN 59 OK 31 90 48 73 4.2-8.7 4.9/867=49, 831/164=23...(6) HA THR 56 - HE22 GLN 59 poor 19 93 33 64 5.4-11.9 3.6/399=60, 3.2/856=8, ~850=2 HA GLU 53 - HE22 GLN 359 far 0 99 0 - 9.1-52.8 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 9.3-14.1 Violated in 3 structures by 0.09 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.90: QE PHE 92 + H ALA 61 OK 90 95 95 100 4.0-8.2 158/3.1=88, 110/872=58...(10) QD PHE 50 - H ALA 61 far 14 96 15 - 6.4-7.8 QE PHE 92 - H ALA 361 far 5 95 5 - 4.8-35.6 HD2 HIS 51 - H ALA 61 far 0 100 0 - 9.0-12.1 Violated in 1 structures by 0.15 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 2 out of 3 assignments used, quality = 0.74: QD TYR 52 + H ALA 61 OK 60 60 100 100 3.8-4.9 1665/892=90, 2.2/871=78...(7) HE22 GLN 64 + H ALA 61 OK 36 71 55 93 4.7-8.6 1770/894=39, 925/4.5=39...(7) QD TYR 52 - H ALA 361 far 0 60 0 - 9.7-32.2 Violated in 1 structures by 0.00 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + H ALA 61 OK 100 100 100 100 4.0-5.2 233/892=92, 46/872=66...(8) QE TYR 52 - H ALA 361 far 0 100 0 - 8.0-33.7 Violated in 3 structures by 0.05 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 99 3.2-4.7 1605/892=78, 3.6/162=57...(7) HA PRO 58 - H ALA 361 far 5 95 5 - 3.7-50.6 Violated in 1 structures by 0.03 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.9 3.0=100 HB THR 56 - H ALA 61 far 6 85 8 - 2.9-6.3 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 - H LEU 62 far 2 99 3 - 5.1-9.0 HA THR 56 - H LEU 62 far 0 60 0 - 6.8-9.6 HB2 SER 111 - H LEU 362 far 0 65 0 - 9.5-58.5 HB2 SER 111 - H LEU 62 far 0 65 0 - 9.9-14.0 Violated in 20 structures by 3.22 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 3.3-5.2 1605/882=85, 872/177=72...(5) HA PRO 58 - H LEU 362 far 5 95 5 - 4.2-52.3 Violated in 3 structures by 0.07 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 1 out of 8 assignments used, quality = 0.96: HA ALA 63 + H LEU 62 OK 96 100 100 96 4.8-5.5 2.9/176=81, 2320=49...(6) HA TYR 52 - H LEU 62 far 0 100 0 - 5.7-7.2 HD2 PRO 58 - H LEU 62 far 0 96 0 - 6.1-7.8 HA GLN 64 - H LEU 62 far 0 89 0 - 6.6-7.1 HD2 PRO 58 - H LEU 362 far 0 96 0 - 7.0-53.4 HA GLU 114 - H LEU 362 far 0 90 0 - 8.2-61.6 HA GLU 114 - H LEU 62 far 0 90 0 - 9.2-11.4 HA GLU 85 - H LEU 62 far 0 57 0 - 9.3-15.5 Violated in 20 structures by 0.93 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 11 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 99 2.8-4.0 2215=46, 3.5/175=41...(15) HA PRO 112 - H LEU 62 far 0 95 0 - 5.5-11.8 HA PHE 92 - H LEU 62 far 0 68 0 - 5.7-13.2 HA GLN 59 - H LEU 362 far 0 97 0 - 6.8-54.2 HA PHE 92 - H LEU 362 far 0 68 0 - 7.3-51.3 HA PRO 112 - H LEU 362 far 0 95 0 - 8.6-56.0 HB3 SER 111 - H LEU 62 far 0 65 0 - 8.9-13.1 QA GLY 121 - H LEU 62 far 0 97 0 - 9.3-13.1 HA GLN 91 - H LEU 62 far 0 100 0 - 9.6-17.5 QA GLY 127 - H LEU 62 far 0 100 0 - 9.9-21.8 HB3 SER 111 - H LEU 362 far 0 65 0 - 10.0-59.0 Violated in 13 structures by 0.15 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 9 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.7-2.9 3.0=100 HA GLU 113 - H LEU 62 far 5 100 5 - 4.9-7.9 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.4-8.1 HA GLU 113 - H LEU 362 far 0 100 0 - 6.7-56.9 HA ARG 66 - H LEU 62 far 0 100 0 - 7.5-9.2 HD3 PRO 112 - H LEU 62 far 0 97 0 - 7.9-14.3 HD3 PRO 58 - H LEU 362 far 0 83 0 - 7.9-53.5 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.7-13.5 HA LEU 62 - H LEU 362 far 0 93 0 - 9.8-51.9 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 64 + H LEU 62 OK 99 100 100 99 4.0-5.0 2329/3.6=75, 895/176=74...(7) HB3 ASP 120 - H LEU 62 far 2 100 3 - 6.7-10.2 Violated in 0 structures by 0.00 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 3 out of 5 assignments used, quality = 0.69: HG3 GLN 64 + H LEU 62 OK 47 71 78 85 4.2-6.6 1.8/879=55, 2349/3.6=46...(5) HG3 GLN 59 + H LEU 62 OK 24 99 25 99 5.1-7.3 2203/877=70, 2.5/2214=57...(8) HG2 GLU 113 + H LEU 62 OK 23 99 25 94 4.6-10.5 3832/889=46, 3833/888=44...(7) HG2 GLU 113 - H LEU 362 far 7 99 8 - 4.9-56.0 HG3 GLN 59 - H LEU 362 far 0 99 0 - 9.3-56.7 Violated in 17 structures by 0.28 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 3 out of 9 assignments used, quality = 1.00: QB GLN 59 + H LEU 62 OK 98 99 100 99 4.2-5.4 2.5/877=73, 2214=51...(11) HB2 GLU 60 + H LEU 62 OK 68 98 73 96 4.5-6.1 2250/175=53, 4.5/177=50...(11) HB2 PRO 112 + H LEU 62 OK 60 85 78 91 4.0-11.2 3752/888=43, 3792/889=41...(12) HB3 GLN 64 - H LEU 62 far 0 73 0 - 6.3-7.5 HB2 PRO 112 - H LEU 362 far 0 85 0 - 6.7-54.5 QB GLU 67 - H LEU 62 far 0 100 0 - 7.0-9.0 QB GLN 59 - H LEU 362 far 0 99 0 - 7.0-38.5 QB GLU 114 - H LEU 362 far 0 100 0 - 7.8-44.5 QB GLU 114 - H LEU 62 far 0 100 0 - 9.4-11.0 Violated in 14 structures by 0.12 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 100 2.2-2.9 1670=86, 892/177=49...(21) HB3 PRO 112 - H LEU 62 far 0 97 0 - 5.0-12.7 HB3 GLU 113 - H LEU 362 far 0 81 0 - 6.6-58.6 HB3 GLU 113 - H LEU 62 far 0 81 0 - 7.0-9.7 QB ALA 61 - H LEU 362 far 0 100 0 - 7.2-24.2 HG LEU 96 - H LEU 62 far 0 76 0 - 7.7-12.6 HB3 PRO 112 - H LEU 362 far 0 97 0 - 8.0-54.2 HG LEU 96 - H LEU 362 far 0 76 0 - 9.2-53.5 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.2-3.6 1.8/885=66, 3.0/884=50...(13) QB LEU 84 - H LEU 62 far 0 100 0 - 8.2-15.1 HB2 LEU 62 - H LEU 362 far 0 99 0 - 8.4-53.7 Violated in 8 structures by 0.15 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 5 assignments used, quality = 0.99: HG LEU 62 + H LEU 62 OK 99 100 100 99 1.9-4.3 2300=50, 2.1/888=49...(17) QB ALA 115 - H LEU 62 far 0 95 0 - 6.2-10.0 HG LEU 62 - H LEU 362 far 0 100 0 - 7.5-53.2 QB ALA 115 - H LEU 362 far 0 95 0 - 9.6-31.8 HB3 LEU 93 - H LEU 62 far 0 76 0 - 9.6-13.3 Violated in 9 structures by 0.41 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 99 2.2-3.6 1.8/883=73, 3.0/884=53...(13) HB3 LEU 65 - H LEU 62 far 0 85 0 - 5.0-6.6 HB3 LEU 62 - H LEU 362 far 0 90 0 - 7.2-53.4 HB3 LEU 89 - H LEU 62 far 0 100 0 - 8.4-16.0 Violated in 11 structures by 0.17 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.41: QG1 VAL 88 + H LEU 62 OK 41 98 43 99 4.1-11.0 2262/888=79, 2288/884=65...(8) QG1 VAL 88 - H LEU 362 far 0 98 0 - 6.5-29.2 QD1 LEU 93 - H LEU 62 far 0 85 0 - 7.3-12.1 HB3 LEU 96 - H LEU 62 far 0 100 0 - 7.5-13.0 QD2 LEU 118 - H LEU 62 far 0 100 0 - 8.6-11.2 QG2 ILE 100 - H LEU 62 far 0 90 0 - 8.7-12.4 QD1 LEU 118 - H LEU 62 far 0 90 0 - 9.1-10.7 Violated in 18 structures by 1.83 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 2.8-4.7 1598/882=71, 2361/888=64...(21) QD2 LEU 89 - H LEU 62 far 0 63 0 - 7.1-13.2 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.7-16.4 QD1 LEU 84 - H LEU 62 far 0 68 0 - 9.0-13.0 QD1 LEU 65 - H LEU 362 far 0 96 0 - 9.6-25.4 Violated in 2 structures by 0.01 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 1.9-4.1 2.1/884=82, 2.1/889=66...(28) QD2 LEU 62 - H LEU 362 far 0 100 0 - 7.5-27.8 Violated in 9 structures by 0.07 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.6-3.9 2.1/884=85, 2.1/888=72...(23) QD1 LEU 62 - H LEU 362 far 5 98 5 - 5.0-28.9 Violated in 1 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 3 out of 7 assignments used, quality = 0.92: HG2 GLU 60 + H ALA 61 OK 72 73 100 98 3.2-4.9 3.0/891=51, 3.0/2252=48...(9) HG3 GLU 60 + H ALA 61 OK 60 63 100 96 3.3-4.3 3.0/891=51, 3.0/2252=48...(9) HB2 PRO 58 + H ALA 61 OK 25 97 28 94 5.1-6.1 2.3/872=62, 4.3/162=41...(6) HB2 PRO 58 - H ALA 361 far 5 97 5 - 4.9-52.6 HG3 GLU 60 - H ALA 361 far 0 63 0 - 8.6-51.0 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.5-11.2 HG2 GLU 60 - H ALA 361 far 0 73 0 - 9.6-51.5 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 2 out of 8 assignments used, quality = 0.99: HB2 GLU 60 + H ALA 61 OK 98 100 100 98 2.2-4.1 2249=53, 1.8/2252=48...(12) QB GLN 59 + H ALA 61 OK 38 95 45 90 4.4-5.5 2212/172=46, 837/162=40...(8) HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.4-8.1 HB2 PRO 112 - H ALA 61 far 0 71 0 - 6.9-12.3 QB GLU 67 - H ALA 61 far 0 100 0 - 7.7-10.2 QB GLN 59 - H ALA 361 far 0 95 0 - 7.9-38.7 HB2 PRO 112 - H ALA 361 far 0 71 0 - 8.9-52.7 HB2 GLU 60 - H ALA 361 far 0 100 0 - 9.5-53.7 Violated in 9 structures by 0.11 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 61 + H ALA 61 OK 98 100 100 99 2.0-2.2 3.1=87, 882/177=42...(11) QB ALA 61 - H ALA 361 far 0 100 0 - 6.9-23.4 HB3 PRO 112 - H ALA 61 far 0 97 0 - 7.4-13.7 HG LEU 96 - H ALA 61 far 0 76 0 - 7.6-12.7 HB3 GLU 113 - H ALA 61 far 0 81 0 - 9.1-11.9 HB3 GLU 113 - H ALA 361 far 0 81 0 - 9.2-56.9 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - H ALA 61 far 0 100 0 - 7.2-8.5 QB ALA 115 - H ALA 61 far 0 63 0 - 7.8-10.8 Violated in 20 structures by 3.29 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.95: QG2 THR 56 + H ALA 61 OK 93 95 100 98 2.1-3.4 1768/3.1=57, 1776/172=42...(12) HB3 LEU 62 + H ALA 61 OK 28 87 35 91 4.2-6.5 4.1/177=53, 4.6/178=42...(9) QG2 THR 56 - H ALA 361 far 0 95 0 - 7.7-24.7 HG3 GLN 91 - H ALA 61 far 0 89 0 - 8.0-18.0 HB3 LEU 62 - H ALA 361 far 0 87 0 - 8.0-51.7 Violated in 0 structures by 0.00 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 3.7-4.6 907/180=86, 2326/900=79...(9) HB3 ASP 120 - H ALA 63 far 5 100 5 - 5.6-11.8 Violated in 0 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.49: HG2 GLU 113 + H ALA 63 OK 36 92 45 87 3.3-10.5 3841/3.0=53, 3832/905=39...(6) HG3 GLN 59 + H ALA 63 OK 20 100 25 80 4.2-7.8 2207/905=40, 2.5/897=38...(4) HG2 GLU 113 - H ALA 363 far 5 92 5 - 4.4-56.3 QG GLN 107 - H ALA 63 far 0 96 0 - 9.9-16.8 Violated in 17 structures by 1.15 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 3 out of 10 assignments used, quality = 0.94: QB GLN 59 + H ALA 63 OK 82 99 98 85 3.0-5.5 2214/176=42, 2.5/2216=35...(6) HB2 PRO 112 + H ALA 63 OK 50 85 80 74 3.6-11.0 3752/904=36, 3792/905=36...(5) HB2 GLU 60 + H ALA 63 OK 35 98 38 96 5.2-5.9 3.0/389=70, 2249/178=52...(7) QB GLU 67 - H ALA 63 far 7 100 8 - 5.1-7.3 HB3 GLN 64 - H ALA 63 far 0 73 0 - 5.6-6.5 QB GLU 114 - H ALA 363 far 0 100 0 - 6.2-44.8 HB2 PRO 112 - H ALA 363 far 0 85 0 - 7.3-54.8 QB GLN 59 - H ALA 363 far 0 99 0 - 8.6-39.6 QB GLU 114 - H ALA 63 far 0 100 0 - 9.4-11.7 HB2 LEU 118 - H ALA 63 far 0 100 0 - 9.9-16.2 Violated in 13 structures by 0.20 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.97: HB2 LEU 62 + H ALA 63 OK 97 99 100 98 2.2-3.5 1.8/901=68, 1878=57...(7) QB LEU 84 - H ALA 63 far 0 100 0 - 7.7-15.5 HG2 ARG 70 - H ALA 63 far 0 92 0 - 9.1-12.9 HB2 LEU 62 - H ALA 363 far 0 99 0 - 9.2-53.7 QD LYS 80 - H ALA 63 far 0 87 0 - 9.4-21.3 QB LEU 84 - H ALA 363 far 0 100 0 - 10.0-39.1 Violated in 2 structures by 0.02 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 63 + H ALA 63 OK 88 95 100 93 2.0-2.2 3.0=77, 911/180=34...(7) QG ARG 66 - H ALA 63 poor 15 60 25 - 3.9-5.3 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.9-13.6 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 4 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 2.4-3.8 1.8/899=76, 885/176=56...(9) HB3 LEU 65 - H ALA 63 far 0 68 0 - 5.6-6.7 HB3 LEU 62 - H ALA 363 far 0 98 0 - 8.3-53.7 HB3 LEU 89 - H ALA 63 far 0 97 0 - 9.7-15.5 Violated in 9 structures by 0.10 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 3.7-4.8 3.2/899=78, 3.2/901=76...(14) QD2 LEU 62 - H ALA 363 far 0 99 0 - 7.7-28.1 QD1 LEU 73 - H ALA 63 far 0 97 0 - 9.5-12.3 Violated in 12 structures by 0.17 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 2.3-4.6 3.2/899=77, 3.2/901=75...(14) QD1 LEU 62 - H ALA 363 far 5 98 5 - 5.3-29.2 Violated in 2 structures by 0.01 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.87: QD1 LEU 65 + H ALA 63 OK 87 90 100 97 3.8-5.5 2361/904=59, 2368/3.6=56...(8) QD2 LEU 89 - H ALA 63 far 0 100 0 - 7.4-12.6 QD1 LEU 84 - H ALA 63 far 0 100 0 - 8.3-13.1 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.8-16.4 QD1 LEU 84 - H ALA 363 far 0 100 0 - 9.8-28.4 QD1 LEU 65 - H ALA 363 far 0 90 0 - 9.9-25.5 Violated in 6 structures by 0.07 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.5-2.3 1.8/908=70, 3.0/909=58...(18) HB3 ASP 120 - H GLN 64 far 0 100 0 - 5.2-13.9 HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.5-3.5 1.8/907=74, 2351=70...(15) HG2 GLU 113 - H GLN 64 far 0 96 0 - 5.1-13.2 HG3 GLN 59 - H GLN 64 far 0 63 0 - 5.2-10.2 HG2 GLN 59 - H GLN 64 far 0 71 0 - 5.9-10.5 HG2 GLU 113 - H GLN 364 far 0 96 0 - 7.1-53.8 HG3 GLN 71 - H GLN 64 far 0 63 0 - 9.4-11.7 Violated in 1 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 99 2.8-3.6 2343=68, 1.8/910=58...(14) HB VAL 119 - H GLN 64 far 0 90 0 - 8.2-14.2 Violated in 11 structures by 0.14 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.99: HB3 GLN 64 + H GLN 64 OK 99 100 100 100 2.9-3.6 1.8/909=71, 4.0=53...(16) QB GLU 67 - H GLN 64 poor 18 92 28 69 3.9-5.6 2466/2.9=24, ~2454=17...(10) QB GLN 59 - H GLN 64 far 0 65 0 - 4.9-7.6 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.1-7.1 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.7-8.9 QG GLU 53 - H GLN 64 far 0 90 0 - 7.0-9.0 QB GLU 114 - H GLN 364 far 0 76 0 - 7.5-42.7 HB2 LEU 118 - H GLN 64 far 0 90 0 - 9.8-18.3 Violated in 13 structures by 0.17 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 63 + H GLN 64 OK 96 99 100 97 1.9-2.9 3.7=59, 900/180=49...(12) Violated in 0 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.2-4.0 3.4=98, 907/188=30...(11) HB3 ASP 120 - HE21 GLN 64 far 2 97 3 - 3.8-17.5 HG2 GLN 71 - HE21 GLN 64 far 0 73 0 - 8.4-13.4 Violated in 6 structures by 0.13 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.1-4.1 3.4=100 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 5.4-13.1 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 7.9-16.2 HG3 GLN 71 - HE21 GLN 64 far 0 78 0 - 8.8-13.5 Violated in 4 structures by 0.05 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.55: HG3 GLU 60 + HE21 GLN 64 OK 55 93 60 99 2.5-8.7 923/1.7=66, 1.8/2242=61...(10) HG2 GLU 67 - HE21 GLN 64 poor 13 99 25 52 3.2-8.7 2454/396=29...(6) HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.0-13.8 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 9.2-49.2 Violated in 17 structures by 1.92 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 2 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-4.0 2335/3.4=75, 3.0/912=72...(17) HB2 GLU 60 + HE21 GLN 64 OK 43 97 45 100 3.5-8.9 1.8/916=70, 138/2242=61...(11) QB GLU 67 - HE21 GLN 64 poor 18 92 20 - 3.8-8.3 QG GLU 53 - HE21 GLN 64 far 9 90 10 - 4.9-9.8 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 5.9-11.3 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.3-10.1 QB GLN 71 - HE21 GLN 64 far 0 100 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.32: HB3 GLU 60 + HE21 GLN 64 OK 32 100 33 100 2.2-8.7 3.0/2242=65, 3.0/2238=63...(10) QB ARG 70 - HE21 GLN 64 far 0 63 0 - 8.3-11.9 QB GLU 54 - HE21 GLN 364 far 0 97 0 - 8.6-33.1 Violated in 19 structures by 2.16 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 63 + HE21 GLN 64 OK 100 100 100 100 3.1-5.3 926/1.7=78, 2321/3.4=75...(11) QB ALA 117 - HE21 GLN 64 far 0 65 0 - 7.1-15.7 QB ALA 117 - HE21 GLN 364 far 0 65 0 - 9.4-30.0 Violated in 4 structures by 0.06 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - HE21 GLN 64 far 0 99 0 - 7.4-12.8 Violated in 20 structures by 4.86 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.72: QG2 THR 56 + HE21 GLN 64 OK 72 100 73 100 2.9-8.0 1770/1.7=81, 1772=76...(10) HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 7.8-21.7 Violated in 11 structures by 1.02 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.66: QD1 LEU 68 + HE21 GLN 64 OK 66 73 93 97 3.4-8.3 929/1.7=75, 2499/3.4=50...(7) Violated in 7 structures by 0.42 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.6-4.1 3.4=100 HB3 ASP 120 - HE22 GLN 64 far 2 97 3 - 5.0-17.7 HG2 GLN 71 - HE22 GLN 64 far 0 73 0 - 8.5-14.1 Violated in 8 structures by 0.08 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 2.1-4.1 3.4=100 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 6.1-13.4 HG3 GLN 71 - HE22 GLN 64 far 0 78 0 - 8.7-14.7 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 8.9-15.9 Violated in 11 structures by 0.11 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.54: HG3 GLU 60 + HE22 GLN 64 OK 54 81 68 99 2.2-8.3 914/1.7=64, ~2242=48...(11) HG2 GLU 67 - HE22 GLN 64 far 15 100 15 - 2.6-9.4 HB2 PRO 58 - HE22 GLN 364 far 0 87 0 - 9.4-50.1 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.6-14.1 Violated in 16 structures by 1.76 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 1.7-4.3 4.6=84, 2335/3.4=82...(14) HB2 GLU 60 + HE22 GLN 64 OK 46 97 48 100 3.1-8.9 1.8/925=75, 3.0/923=71...(11) QG GLU 53 + HE22 GLN 64 OK 21 90 38 61 4.5-9.4 2078/1770=45, 2103/184=28 QB GLU 67 - HE22 GLN 64 far 14 92 15 - 3.7-8.7 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.5-10.3 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 6.9-12.2 QB GLN 71 - HE22 GLN 64 far 0 100 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.25: HB3 GLU 60 + HE22 GLN 64 OK 25 76 33 100 2.8-9.0 3.0/923=73, 916/1.7=52...(11) HG LEU 68 - HE22 GLN 64 far 14 96 15 - 4.6-11.2 QB GLU 54 - HE22 GLN 364 far 0 97 0 - 9.4-34.2 QB GLU 54 - HE22 GLN 64 far 0 97 0 - 9.8-15.3 Violated in 18 structures by 2.14 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 3.7-5.9 917/1.7=81, 2321/3.4=76...(8) QB ALA 117 - HE22 GLN 64 far 0 65 0 - 7.5-15.8 QB ALA 117 - HE22 GLN 364 far 0 65 0 - 9.2-29.5 HB2 LEU 96 - HE22 GLN 64 far 0 100 0 - 9.9-17.9 Violated in 15 structures by 0.43 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - HE22 GLN 64 far 2 95 3 - 6.0-12.5 Violated in 20 structures by 4.37 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.82: QG2 THR 56 + HE22 GLN 64 OK 82 100 83 100 1.9-7.9 1770=99, 1772/1.7=94...(11) HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 7.4-23.0 Violated in 10 structures by 0.83 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.79: QD1 LEU 68 + HE22 GLN 64 OK 79 89 90 99 4.1-8.7 920/1.7=84, 2499/3.4=64...(6) Violated in 3 structures by 0.36 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.0-2.5 2384=65, 1.8/933=64...(15) QB ARG 70 - H LEU 65 far 0 68 0 - 6.6-8.3 QB ARG 46 - H LEU 65 far 0 63 0 - 9.5-12.1 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.5-16.8 Violated in 2 structures by 0.01 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.96: HB2 GLN 64 + H LEU 65 OK 96 97 100 98 2.3-4.3 2344=67, 1.8/2348=60...(6) HB VAL 88 - H LEU 65 far 0 57 0 - 5.4-17.1 HB VAL 88 - H LEU 365 far 0 57 0 - 7.1-52.9 HB2 LEU 89 - H LEU 65 far 0 65 0 - 9.0-17.0 HG3 GLU 114 - H LEU 365 far 0 76 0 - 9.1-60.0 Violated in 8 structures by 0.19 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 3 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 99 100 100 99 3.0-4.3 2348=82, 1.8/931=73...(9) QB GLU 67 + H LEU 65 OK 28 78 58 63 4.2-5.6 2.5/2478=29, 2466/3.6=21...(7) HB2 LEU 68 + H LEU 65 OK 27 85 63 50 3.9-7.2 ~2485=20, ~2378=20...(6) HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.4-8.9 QB GLU 114 - H LEU 365 far 0 57 0 - 6.7-43.0 QG GLU 53 - H LEU 65 far 0 98 0 - 7.8-9.8 QB GLN 71 - H LEU 65 far 0 100 0 - 9.7-10.8 QG GLU 90 - H LEU 65 far 0 100 0 - 9.8-21.2 Violated in 13 structures by 0.09 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.5-3.6 1.8/930=81, 2382=80...(17) HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.7-18.0 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 63 + H LEU 65 OK 99 100 100 99 4.0-4.8 3.0/202=54, 911/4.6=49...(13) QB ALA 117 - H LEU 65 far 3 65 5 - 4.9-12.8 QB ALA 117 - H LEU 365 far 0 65 0 - 8.3-33.7 HB2 LEU 96 - H LEU 65 far 0 100 0 - 9.5-16.7 HG3 ARG 70 - H LEU 65 far 0 81 0 - 9.5-11.1 Violated in 18 structures by 0.36 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 2.6-4.6 2.1/936=59, 2.1/937=56...(17) QD2 LEU 68 - H LEU 65 far 7 99 8 - 4.2-7.3 QD2 LEU 87 - H LEU 65 far 0 73 0 - 7.1-20.2 QG2 VAL 119 - H LEU 65 far 0 99 0 - 9.5-11.2 Violated in 10 structures by 0.28 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.5-4.1 2400=80, 2.1/935=76...(16) QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.0-18.2 QD1 LEU 84 - H LEU 65 far 0 85 0 - 6.5-14.3 QD2 LEU 89 - H LEU 65 far 0 81 0 - 6.6-15.0 QD1 LEU 87 - H LEU 365 far 0 85 0 - 8.9-26.7 QD1 LEU 84 - H LEU 365 far 0 85 0 - 8.9-26.8 QD2 LEU 89 - H LEU 365 far 0 81 0 - 9.4-30.6 Violated in 1 structures by 0.02 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 2.1-4.4 2408=80, 2.1/935=80...(17) Violated in 16 structures by 0.20 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 3.4-5.3 2315=94, 2374/937=73...(13) QD1 LEU 73 - H LEU 65 far 0 100 0 - 7.5-10.2 Violated in 5 structures by 0.05 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 2.2-3.7 2340=82, 1.8/2352=82...(12) HB3 ASP 120 - H LEU 65 far 0 98 0 - 7.8-14.4 HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.8-10.3 HA ARG 44 - H LEU 65 far 0 76 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 1.8-4.5 2.5/942=75, 3.3/941=74...(16) HB3 PHE 92 - H ARG 66 far 8 83 10 - 5.0-14.5 HB3 PHE 92 - H ARG 366 far 2 83 3 - 5.1-53.0 HE2 LYS 80 - H ARG 66 far 0 97 0 - 8.1-20.1 Violated in 14 structures by 0.14 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 66 + H ARG 66 OK 96 98 100 98 2.1-2.9 3.4=66, 2.1/942=45...(14) QB ALA 61 - H ARG 66 far 0 76 0 - 5.6-7.4 HB2 LYS 80 - H ARG 66 far 0 100 0 - 6.7-18.8 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.98: QG ARG 66 + H ARG 66 OK 98 99 100 100 1.6-2.7 2.1/941=83, 2443=55...(17) QB ALA 95 - H ARG 66 far 0 60 0 - 7.3-16.5 QB ALA 43 - H ARG 66 far 0 68 0 - 8.3-13.5 QB ALA 95 - H ARG 366 far 0 60 0 - 8.5-24.1 QG ARG 74 - H ARG 66 far 0 100 0 - 8.6-12.9 QB ALA 43 - H ARG 366 far 0 68 0 - 9.9-21.7 Violated in 2 structures by 0.04 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 65 + H ARG 66 OK 99 100 100 99 2.1-3.8 4.7=59, 2364/945=46...(17) HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.2-16.1 HB3 LEU 89 - H ARG 366 far 0 87 0 - 9.5-58.4 HB3 LEU 86 - H ARG 66 far 0 95 0 - 9.8-20.7 Violated in 2 structures by 0.01 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.95: QG2 VAL 88 + H ARG 66 OK 95 100 95 100 2.1-14.0 3162=80, 2.1/945=69...(16) QG2 VAL 88 - H ARG 366 far 5 100 5 - 3.6-27.5 QG1 VAL 119 - H ARG 66 far 0 87 0 - 9.6-12.2 Violated in 2 structures by 0.52 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.93: QG1 VAL 88 + H ARG 66 OK 93 98 95 100 1.9-12.4 2767=83, 2.1/944=71...(19) QG1 VAL 88 - H ARG 366 far 5 98 5 - 2.5-29.6 QD2 LEU 118 - H ARG 66 far 0 100 0 - 6.6-13.7 QD2 LEU 86 - H ARG 66 far 0 68 0 - 7.3-16.1 QD2 LEU 118 - H ARG 366 far 0 100 0 - 8.0-36.5 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.1-12.2 QD1 LEU 118 - H ARG 66 far 0 90 0 - 9.2-13.2 QD1 LEU 118 - H ARG 366 far 0 90 0 - 9.7-35.1 QD2 LEU 86 - H ARG 366 far 0 68 0 - 9.8-31.0 HB3 LEU 96 - H ARG 66 far 0 100 0 - 9.9-16.0 Violated in 9 structures by 0.65 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 99 100 100 100 2.2-4.4 3.2/943=63, 2.1/947=61...(16) QD1 LEU 84 + H ARG 66 OK 34 85 48 85 4.2-12.7 3027=50, 2431/3.0=41...(6) QD1 LEU 87 - H ARG 66 far 11 85 13 - 4.6-16.9 QD2 LEU 89 - H ARG 66 far 0 81 0 - 5.9-13.6 QD1 LEU 84 - H ARG 366 far 0 85 0 - 6.8-28.6 QD1 LEU 87 - H ARG 366 far 0 85 0 - 7.2-28.6 QD2 LEU 89 - H ARG 366 far 0 81 0 - 9.0-32.4 Violated in 3 structures by 0.01 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 3.7-4.8 793/3.6=77, 3.2/943=75...(14) HG2 ARG 44 - H ARG 66 far 0 100 0 - 9.6-14.7 Violated in 4 structures by 0.01 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.3-5.5 2262/945=76, 2374/947=57...(14) QD1 LEU 73 + H ARG 66 OK 39 98 53 76 5.5-8.5 2997/3027=55...(5) HB3 ARG 44 - H ARG 66 far 0 76 0 - 8.9-13.8 QD2 LEU 62 - H ARG 366 far 0 93 0 - 9.6-28.0 Violated in 4 structures by 0.03 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 1.5-5.1 3.3/952=83, 1.8/2434=60...(15) HA CYS 69 - H GLU 67 far 0 97 0 - 6.6-7.4 HE2 LYS 80 - H GLU 67 far 0 71 0 - 8.3-18.9 HB2 PHE 92 - H GLU 67 far 0 100 0 - 8.5-13.7 HB2 PHE 92 - H GLU 367 far 0 100 0 - 8.9-53.1 Violated in 5 structures by 0.05 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.8-4.1 2.5/951=78, 2472=74...(10) HG2 GLU 114 - H GLU 367 far 0 92 0 - 7.0-60.7 HG3 GLU 60 - H GLU 67 far 0 81 0 - 8.4-12.3 HG2 GLU 114 - H GLU 67 far 0 92 0 - 9.2-16.1 HG2 GLU 85 - H GLU 67 far 0 92 0 - 9.9-14.5 Violated in 10 structures by 0.10 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 12 assignments used, quality = 0.97: QB GLU 67 + H GLU 67 OK 97 100 100 97 2.0-2.4 2479=76, 2.5/950=39...(14) QB GLU 114 - H GLU 367 far 0 98 0 - 4.5-43.9 HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.7-6.4 HB2 PRO 112 - H GLU 67 far 0 71 0 - 5.5-13.0 QB GLN 59 - H GLU 67 far 0 95 0 - 5.8-11.4 QB GLN 71 - H GLU 67 far 0 87 0 - 6.6-8.2 HG3 MET 83 - H GLU 67 far 0 65 0 - 7.5-19.4 QB GLU 114 - H GLU 67 far 0 98 0 - 7.6-14.2 HB2 PRO 112 - H GLU 367 far 0 71 0 - 7.8-53.6 HB2 LEU 118 - H GLU 67 far 0 100 0 - 7.9-20.5 QB GLU 85 - H GLU 67 far 0 100 0 - 9.5-13.7 HB2 GLU 60 - H GLU 67 far 0 100 0 - 10.0-11.5 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 4 assignments used, quality = 0.95: QB ARG 66 + H GLU 67 OK 95 98 100 97 2.1-3.6 4.0=55, 941/210=51...(17) HB2 LYS 80 - H GLU 67 far 0 100 0 - 6.4-18.1 QB ALA 61 - H GLU 67 far 0 76 0 - 7.4-8.5 HB3 PRO 109 - H GLU 367 far 0 90 0 - 9.6-60.7 Violated in 6 structures by 0.04 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.95: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.7-3.7 2.1/952=88, 4.8=62...(19) QB ALA 63 + H GLU 67 OK 42 65 90 72 3.6-5.8 2.1/214=36, 4.8/214=23...(7) QG ARG 74 - H GLU 67 far 0 97 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.95: HB3 LEU 65 + H GLU 67 OK 95 98 98 99 4.7-5.8 943/210=75, 2381=44...(12) HB3 LEU 89 - H GLU 67 far 0 71 0 - 10.0-15.5 Violated in 17 structures by 0.58 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: QG1 VAL 119 - H GLU 67 far 0 90 0 - 8.8-14.4 Violated in 20 structures by 4.34 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.54: QD2 LEU 68 + H GLU 67 OK 54 92 60 99 3.4-6.5 2534/217=64, 2457/950=50...(10) HG LEU 65 - H GLU 67 far 12 99 13 - 4.7-7.3 QD2 LEU 87 - H GLU 67 far 0 89 0 - 6.5-19.1 QG2 VAL 119 - H GLU 67 far 0 100 0 - 9.1-14.3 Violated in 17 structures by 1.14 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 65 + H GLU 67 OK 96 100 98 99 4.2-6.7 3.2/954=71, 946/210=59...(14) QD1 LEU 84 + H GLU 67 OK 65 85 80 95 4.4-13.1 3027/210=58, 2431/3.5=51...(8) QD1 LEU 87 - H GLU 67 poor 14 85 30 53 5.5-17.4 2431/3.5=29, 2427/952=13...(6) QD1 LEU 84 - H GLU 367 far 0 85 0 - 7.3-27.7 QD1 LEU 87 - H GLU 367 far 0 85 0 - 7.7-27.3 QD2 LEU 89 - H GLU 67 far 0 81 0 - 8.2-12.7 Violated in 4 structures by 0.04 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.95: H CYS 69 + H LEU 68 OK 95 100 100 95 2.4-2.9 4.4=44, 2535/970=35...(12) H GLU 60 - H ALA 116 far 0 62 0 - 7.5-9.1 H GLN 105 - H ALA 116 far 0 61 0 - 8.1-11.5 H GLY 39 - H LEU 368 far 0 93 0 - 9.5-38.8 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 2 out of 11 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.4-3.6 3.6=100 HA ALA 117 + H ALA 116 OK 41 42 100 99 5.2-5.5 2.9/533=75, 2.1/1693=74...(5) HA LEU 118 - H ALA 116 far 0 48 0 - 6.8-7.3 HA ALA 117 - H LEU 68 far 0 68 0 - 6.8-19.4 HA LEU 118 - H LEU 68 far 0 76 0 - 8.3-22.0 HA GLU 67 - H ALA 116 far 0 72 0 - 8.7-15.7 HA GLU 60 - H LEU 68 far 0 99 0 - 8.9-11.7 HA GLU 60 - H ALA 116 far 0 69 0 - 9.1-10.7 HA2 GLY 57 - H ALA 116 far 0 70 0 - 9.1-11.7 HA GLU 76 - H ALA 116 far 0 49 0 - 9.5-24.3 HA LEU 86 - H ALA 116 far 0 44 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 2 out of 12 assignments used, quality = 0.99: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLU 114 + H ALA 116 OK 69 69 100 100 4.0-4.7 3874=96, 3.6/565=53...(8) HA ALA 63 - H LEU 68 far 0 78 0 - 5.3-7.8 HA ALA 63 - H ALA 116 far 0 49 0 - 6.7-11.2 HD2 PRO 58 - H ALA 116 far 0 65 0 - 7.3-10.7 HA GLU 85 - H ALA 116 far 0 70 0 - 8.4-10.9 HA GLU 114 - H LEU 368 far 0 99 0 - 8.6-58.9 HA ALA 63 - H ALA 416 far 0 49 0 - 8.6-58.3 HA GLU 114 - H LEU 68 far 0 99 0 - 9.0-17.7 HA LEU 96 - H ALA 116 far 0 64 0 - 9.4-10.9 HA GLU 85 - H LEU 68 far 0 99 0 - 9.8-17.7 HA GLU 85 - H LEU 368 far 0 99 0 - 9.9-55.6 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 2 out of 7 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 98 100 100 99 2.0-2.8 217=85, 3.3/973=57...(12) QE PHE 47 + H LEU 68 OK 29 73 63 63 3.7-5.4 91/959=28, 2531/970=16...(9) HZ2 TRP 72 - H LEU 68 far 0 63 0 - 7.3-12.7 H GLU 67 - H ALA 116 far 0 71 0 - 8.3-13.3 HH2 TRP 72 - H LEU 68 far 0 100 0 - 8.5-13.4 HH2 TRP 72 - H LEU 368 far 0 100 0 - 9.8-49.4 HZ2 TRP 72 - H LEU 368 far 0 63 0 - 9.9-50.4 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 3.0-4.9 1688/1691=79, ~117=58...(21) Violated in 1 structures by 0.04 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 7 assignments used, quality = 0.99: QD PHE 92 + H ALA 116 OK 97 100 98 100 4.0-5.7 1687/1691=78, 2.2/964=70...(19) HE22 GLN 59 + H ALA 116 OK 52 99 53 100 4.2-8.0 856/981=71, ~850=55...(16) HE22 GLN 107 - H ALA 116 far 0 78 0 - 7.6-11.6 H PHE 50 - H LEU 68 far 0 40 0 - 8.2-9.7 QD PHE 92 - H LEU 68 far 0 71 0 - 8.5-14.0 QD PHE 92 - H LEU 368 far 0 71 0 - 8.8-34.3 H LEU 96 - H ALA 116 far 0 95 0 - 9.1-11.3 Violated in 3 structures by 0.02 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 4 out of 11 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.4-3.6 3.6=85, 2.1/1691=65...(16) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.7-2.8 2.9=100 HA LEU 65 + H LEU 68 OK 22 53 100 42 3.1-4.2 2485/4.8=26, 166/4.8=10...(5) HA GLN 59 + H ALA 116 OK 20 87 28 86 4.5-6.3 2197/3.0=37, 2196/978=25...(14) HA LEU 89 - H ALA 116 far 0 100 0 - 5.4-8.0 QD PRO 38 - H LEU 368 far 0 67 0 - 8.1-21.8 QD PRO 38 - H LEU 68 far 0 67 0 - 8.3-21.6 HA LEU 89 - H LEU 68 far 0 72 0 - 9.4-17.7 HA GLN 82 - H ALA 116 far 0 92 0 - 9.6-17.6 HA GLN 59 - H LEU 68 far 0 56 0 - 9.6-13.5 HA GLN 59 - H ALA 416 far 0 87 0 - 9.7-60.8 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 3 out of 9 assignments used, quality = 0.87: HA CYS 69 + H LEU 68 OK 75 78 100 96 5.0-5.5 3.0/959=94, 3.6/630=13...(5) HB2 PHE 92 + H ALA 116 OK 31 69 53 86 5.6-7.3 154/964=29, 3185/3198=28...(8) HD2 ARG 66 + H LEU 68 OK 24 100 33 74 4.3-7.4 949/217=52, 5.4/2446=32...(4) HD2 ARG 66 - H ALA 116 far 5 71 8 - 5.8-11.3 HD2 ARG 66 - H ALA 416 far 2 71 3 - 6.4-59.5 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.2-12.9 HB2 PHE 92 - H LEU 68 far 0 99 0 - 8.9-16.4 HB2 PHE 92 - H LEU 368 far 0 99 0 - 9.6-51.6 HE2 LYS 80 - H LEU 68 far 0 95 0 - 9.7-19.4 Violated in 4 structures by 0.01 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 1.8-4.3 809/2.9=67, 2534=67...(15) QG2 VAL 119 - H ALA 116 poor 18 65 28 - 3.6-6.5 HG LEU 65 - H LEU 68 far 5 99 5 - 4.8-7.3 QD2 LEU 87 - H LEU 68 far 0 60 0 - 5.3-21.1 HG LEU 65 - H ALA 116 far 0 70 0 - 7.6-11.4 HG LEU 65 - H ALA 416 far 0 70 0 - 8.6-55.5 QD2 LEU 87 - H LEU 368 far 0 60 0 - 9.1-26.2 Violated in 15 structures by 0.34 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 2.0-3.6 2.1/970=73, 2514=62...(13) Violated in 1 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.97: HB3 LEU 68 + H LEU 68 OK 90 90 100 99 2.1-3.6 3.8=75, 3.2/970=50...(11) QB ALA 117 + H ALA 116 OK 67 68 100 98 4.1-4.5 1693=76, 1695/533=65...(11) QB ALA 117 - H LEU 68 far 5 98 5 - 4.6-16.4 QB ALA 63 - H LEU 68 far 0 87 0 - 5.4-7.9 QB ALA 63 - H ALA 116 far 0 56 0 - 6.0-9.9 HG3 ARG 70 - H LEU 68 far 0 100 0 - 6.8-7.7 HB2 ARG 44 - H LEU 68 far 0 60 0 - 7.4-12.2 HB2 LEU 96 - H ALA 116 far 0 64 0 - 7.7-10.2 QB ALA 63 - H ALA 416 far 0 56 0 - 8.4-30.6 HG3 ARG 70 - H ALA 116 far 0 72 0 - 8.7-18.8 QG ARG 108 - H ALA 416 far 0 72 0 - 8.9-52.9 QB ALA 117 - H LEU 368 far 0 98 0 - 9.0-32.9 QG ARG 108 - H ALA 116 far 0 72 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 1 out of 26 assignments used, quality = 0.61: QB GLU 67 + H LEU 68 OK 61 73 100 83 2.6-3.5 4.0=46, 3.3/217=34...(6) HB3 PRO 58 - H ALA 116 poor 17 48 35 - 3.8-8.6 QB GLU 114 - H ALA 116 far 4 59 8 - 4.5-5.2 QB GLN 59 - H ALA 116 far 3 65 5 - 4.4-7.4 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.9-5.5 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.1-7.5 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.6-7.4 QB GLU 114 - H LEU 368 far 0 90 0 - 6.9-42.2 HB2 PRO 112 - H LEU 68 far 0 100 0 - 7.2-15.7 QB GLU 67 - H ALA 116 far 0 46 0 - 7.5-14.0 QB PRO 75 - H ALA 116 far 0 68 0 - 7.6-21.5 HB3 PRO 38 - H LEU 68 far 0 87 0 - 7.7-20.9 QB GLN 105 - H ALA 116 far 0 72 0 - 8.0-12.2 QB GLN 59 - H LEU 68 far 0 96 0 - 8.1-13.4 HB2 PRO 112 - H ALA 416 far 0 72 0 - 8.1-61.1 HB3 PRO 38 - H LEU 368 far 0 87 0 - 8.5-39.5 QB GLU 85 - H ALA 116 far 0 44 0 - 8.7-11.2 QB PRO 75 - H LEU 68 far 0 98 0 - 8.7-13.3 HB2 PRO 112 - H LEU 368 far 0 100 0 - 8.9-51.9 QB GLU 114 - H ALA 416 far 0 59 0 - 9.2-50.5 QB GLU 114 - H LEU 68 far 0 90 0 - 9.4-15.5 QB GLN 59 - H ALA 416 far 0 65 0 - 9.5-42.6 QB GLU 67 - H ALA 416 far 0 46 0 - 9.6-38.9 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.7-11.9 HB2 LEU 118 - H LEU 68 far 0 76 0 - 9.7-21.7 QB PRO 75 - H ALA 416 far 0 68 0 - 9.7-46.5 Violated in 15 structures by 0.20 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 1 out of 15 assignments used, quality = 0.40: HG LEU 118 + H ALA 116 OK 40 64 98 65 4.1-4.9 1293/533=31, 3913/565=22...(5) HB3 GLU 113 - H ALA 116 poor 9 36 25 - 5.0-6.0 HB2 LEU 65 - H LEU 68 far 5 100 5 - 5.2-5.9 HB2 LEU 93 - H ALA 116 far 0 58 0 - 6.2-9.6 HB VAL 104 - H ALA 116 far 0 56 0 - 6.3-8.8 HB3 GLU 113 - H ALA 416 far 0 36 0 - 6.4-65.3 QB ARG 46 - H LEU 68 far 0 76 0 - 7.0-9.1 HB2 LEU 65 - H ALA 116 far 0 72 0 - 7.4-10.3 HB2 ARG 74 - H LEU 68 far 0 68 0 - 7.6-12.8 HB2 LEU 65 - H ALA 416 far 0 72 0 - 8.9-57.5 HG LEU 122 - H ALA 116 far 0 64 0 - 9.1-10.4 HB3 GLU 81 - H LEU 68 far 0 99 0 - 9.2-19.9 HG LEU 118 - H LEU 68 far 0 95 0 - 9.8-18.9 HB3 GLN 101 - H ALA 116 far 0 72 0 - 9.8-13.4 HB3 GLU 113 - H LEU 68 far 0 60 0 - 10.0-14.9 Violated in 20 structures by 0.74 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 2 out of 16 assignments used, quality = 0.74: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.3-3.9 1623/981=66, 575/533=49...(12) HA ARG 66 + H LEU 68 OK 28 44 100 63 3.4-4.9 3.5/217=38, 2446=33...(5) HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.5-7.4 HA GLU 81 - H LEU 68 far 0 69 0 - 7.2-19.6 HD3 PRO 58 - H ALA 116 far 0 97 0 - 7.4-10.1 HD3 PRO 112 - H LEU 68 far 0 55 0 - 7.5-16.9 HA2 GLY 110 - H ALA 116 far 0 99 0 - 7.5-9.2 HA VAL 104 - H ALA 116 far 0 63 0 - 7.5-9.8 QA GLY 128 - H ALA 116 far 0 95 0 - 7.7-18.6 HA2 GLY 110 - H ALA 416 far 0 99 0 - 7.7-70.0 HA GLU 113 - H ALA 416 far 0 65 0 - 8.0-63.6 HA ARG 48 - H LEU 68 far 0 68 0 - 8.7-9.9 HD2 PRO 97 - H ALA 116 far 0 99 0 - 9.0-11.6 HD3 PRO 112 - H ALA 416 far 0 85 0 - 9.4-62.9 HA ARG 66 - H ALA 116 far 0 71 0 - 9.4-12.1 HA GLU 113 - H LEU 68 far 0 40 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 3 out of 26 assignments used, quality = 0.76: QB GLU 114 + H ALA 116 OK 43 90 53 90 4.5-5.2 2.5/3874=53, 3859/565=41...(7) QB GLU 67 + H LEU 68 OK 39 46 100 86 2.6-3.5 4.0=57, 3.3/217=31...(6) HB3 PRO 58 + H ALA 116 OK 30 76 43 93 3.8-8.6 2138/981=36, ~2132=25...(17) QB GLN 59 - H ALA 116 far 5 96 5 - 4.4-7.4 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.9-5.5 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.1-7.5 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.6-7.4 QB GLU 114 - H LEU 368 far 0 59 0 - 6.9-42.2 HB2 PRO 112 - H LEU 68 far 0 72 0 - 7.2-15.7 QB GLU 67 - H ALA 116 far 0 73 0 - 7.5-14.0 QB PRO 75 - H ALA 116 far 0 98 0 - 7.6-21.5 HB3 PRO 38 - H LEU 68 far 0 56 0 - 7.7-20.9 QB GLN 105 - H ALA 116 far 0 100 0 - 8.0-12.2 QB GLN 59 - H LEU 68 far 0 65 0 - 8.1-13.4 HB2 PRO 112 - H ALA 416 far 0 100 0 - 8.1-61.1 HB3 PRO 38 - H LEU 368 far 0 56 0 - 8.5-39.5 QB GLU 85 - H ALA 116 far 0 71 0 - 8.7-11.2 QB PRO 75 - H LEU 68 far 0 68 0 - 8.7-13.3 HB2 PRO 112 - H LEU 368 far 0 72 0 - 8.9-51.9 QB GLU 114 - H ALA 416 far 0 90 0 - 9.2-50.5 QB GLU 114 - H LEU 68 far 0 59 0 - 9.4-15.5 QB GLN 59 - H ALA 416 far 0 96 0 - 9.5-42.6 QB GLU 67 - H ALA 416 far 0 73 0 - 9.6-38.9 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.7-11.9 HB2 LEU 118 - H LEU 68 far 0 48 0 - 9.7-21.7 QB PRO 75 - H ALA 416 far 0 98 0 - 9.7-46.5 Violated in 5 structures by 0.01 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 62 + H ALA 116 OK 95 100 95 100 3.1-7.9 1618/981=87, 2.1/978=82...(24) QD1 LEU 73 - H LEU 68 lone 8 72 68 16 5.5-7.5 3148/3163=6, 2997/979=6...(4) QD2 LEU 62 - H ALA 416 far 5 100 5 - 3.9-33.3 QD2 LEU 62 - H LEU 68 far 0 71 0 - 6.6-8.3 HB3 ARG 44 - H LEU 68 far 0 62 0 - 7.0-11.8 Violated in 1 structures by 0.16 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.91: QD1 LEU 62 + H ALA 116 OK 91 96 95 100 2.0-6.4 1619/981=86, 2.1/977=62...(24) QD1 LEU 62 - H ALA 416 far 5 96 5 - 3.9-34.5 QD1 LEU 62 - H LEU 68 far 0 65 0 - 7.4-9.8 QD1 LEU 62 - H LEU 368 far 0 65 0 - 10.0-26.7 Violated in 1 structures by 0.10 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 1 out of 12 assignments used, quality = 0.78: QD2 LEU 89 + H ALA 116 OK 78 90 88 98 4.4-6.4 1680/1691=79...(8) QD1 LEU 84 - H LEU 68 poor 9 62 38 39 4.8-14.8 2431/2446=20, 957/4.6=14...(5) QD1 LEU 65 - H LEU 68 poor 6 72 30 28 4.6-6.6 957/4.6=20, 4.1/966=6 QD1 LEU 87 - H LEU 68 far 5 62 8 - 4.9-19.3 QD1 LEU 65 - H ALA 116 far 0 100 0 - 6.2-9.2 QD1 LEU 65 - H ALA 416 far 0 100 0 - 6.4-30.9 QD1 LEU 87 - H LEU 368 far 0 62 0 - 6.7-26.1 QD1 LEU 84 - H LEU 368 far 0 62 0 - 7.9-26.2 QD1 LEU 84 - H ALA 116 far 0 93 0 - 8.3-12.9 QD1 LEU 84 - H ALA 416 far 0 93 0 - 8.4-33.7 QD2 LEU 89 - H LEU 68 far 0 59 0 - 8.8-14.8 Violated in 20 structures by 0.84 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 8 assignments used, quality = 0.75: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 1.8-4.3 809/2.9=73, 2534=66...(16) QG2 VAL 119 + H ALA 116 OK 26 100 28 95 3.6-6.5 1759/2.9=56, ~3960=35...(13) HG LEU 65 - H LEU 68 far 5 72 8 - 4.8-7.3 QD2 LEU 87 - H LEU 68 far 1 51 3 - 5.3-21.1 HG LEU 65 - H ALA 116 far 0 100 0 - 7.6-11.4 HG LEU 65 - H ALA 416 far 0 100 0 - 8.6-55.5 QD2 LEU 87 - H LEU 368 far 0 51 0 - 9.1-26.2 Violated in 8 structures by 0.09 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 3.0=97, 1294/533=42...(18) HG3 GLN 91 - H LEU 368 far 0 38 0 - 6.3-46.9 HG3 GLN 91 - H LEU 68 far 0 38 0 - 6.9-22.8 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.4-10.5 QB ALA 116 - H ALA 416 far 0 100 0 - 8.6-36.1 QB ALA 116 - H LEU 68 far 0 71 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.4-2.9 1691=88, 3.1/565=50...(18) HG LEU 62 + H ALA 116 OK 50 99 55 92 2.5-9.3 2.1/978=37, 2.1/977=29...(18) HG LEU 62 - H ALA 416 far 0 99 0 - 5.7-59.7 HG LEU 62 - H LEU 68 far 0 69 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 16 assignments used, quality = 1.00: QB ALA 117 + H ALA 116 OK 100 100 100 100 4.1-4.5 1693=92, 1695/533=73...(11) HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.1-3.6 3.8=90, 3.2/980=37...(11) QB ALA 117 - H LEU 68 far 4 72 5 - 4.6-16.4 QB ALA 63 - H LEU 68 far 0 44 0 - 5.4-7.9 QB ALA 63 - H ALA 116 far 0 71 0 - 6.0-9.9 HG3 ARG 70 - H LEU 68 far 0 71 0 - 6.8-7.7 HB3 LYS 80 - H LEU 68 far 0 42 0 - 7.3-18.3 HB2 ARG 44 - H LEU 68 far 0 49 0 - 7.4-12.2 HB2 LEU 96 - H ALA 116 far 0 83 0 - 7.7-10.2 QB ALA 63 - H ALA 416 far 0 71 0 - 8.4-30.6 HG3 ARG 70 - H ALA 116 far 0 100 0 - 8.7-18.8 QG ARG 108 - H ALA 416 far 0 100 0 - 8.9-52.9 QB ALA 117 - H LEU 368 far 0 72 0 - 9.0-32.9 QG ARG 108 - H ALA 116 far 0 100 0 - 9.1-11.6 HB3 LYS 80 - H ALA 116 far 0 68 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.92: HB2 CYS 69 + H CYS 69 OK 92 96 100 97 2.2-3.6 1.8/986=73, 2552=70...(6) HD3 ARG 44 - H CYS 69 far 4 85 5 - 4.7-10.0 HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.4-8.3 HG2 MET 83 - H CYS 69 far 0 99 0 - 7.5-19.8 Violated in 2 structures by 0.01 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.96: HB3 CYS 69 + H CYS 69 OK 96 99 100 97 2.1-3.6 1.8/984=72, 2545=72...(5) HG2 PRO 112 - H CYS 69 far 0 78 0 - 6.2-16.1 HG2 PRO 112 - H CYS 369 far 0 78 0 - 8.3-53.9 Violated in 13 structures by 0.03 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 2 out of 11 assignments used, quality = 0.66: HB2 LEU 68 + H CYS 69 OK 56 57 100 98 2.3-3.4 4.6=55, 1.8/2526=54...(9) QB GLU 67 + H CYS 69 OK 22 97 28 82 4.7-5.7 4.0/959=47, 2.5/2246=25...(5) QB GLN 71 - H CYS 69 far 12 99 13 - 5.0-5.9 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.1-9.4 HG3 MET 83 - H CYS 69 far 0 89 0 - 6.8-20.2 QB GLU 114 - H CYS 369 far 0 85 0 - 7.3-42.9 QG GLU 90 - H CYS 69 far 0 99 0 - 8.2-22.3 QB GLU 85 - H CYS 69 far 0 97 0 - 9.1-15.5 QB GLU 114 - H CYS 69 far 0 85 0 - 9.5-15.5 QB GLU 85 - H CYS 369 far 0 97 0 - 9.7-41.2 QB GLN 59 - H CYS 69 far 0 76 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.90: HD3 ARG 70 + H ARG 70 OK 68 78 88 100 3.3-5.8 3.3/989=69, 3.0/2607=54...(16) HA CYS 69 + H ARG 70 OK 68 68 100 100 3.4-3.6 3.6=100 HD3 ARG 108 - H ARG 370 far 0 100 0 - 8.2-65.2 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 8 assignments used, quality = 0.87: QB ARG 70 + H ARG 70 OK 87 89 100 98 2.1-2.3 3.4=79, 2.5/2607=35...(15) QG PRO 75 - H ARG 70 far 0 98 0 - 4.8-8.2 HB2 GLU 81 - H ARG 70 far 0 87 0 - 6.7-18.3 QB GLU 76 - H ARG 70 far 0 100 0 - 8.4-13.4 HB2 GLU 113 - H ARG 70 far 0 81 0 - 8.7-14.0 QB GLN 82 - H ARG 70 far 0 100 0 - 9.0-16.8 HB2 GLU 113 - H ARG 370 far 0 81 0 - 9.6-58.0 HB2 PRO 109 - H ARG 370 far 0 100 0 - 9.8-60.8 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 3 out of 8 assignments used, quality = 0.98: QD1 LEU 84 + H ARG 70 OK 85 100 88 98 2.1-13.2 2996/2.9=74...(14) ?HB3 LEU 73 + H ARG 70 OK 66 95 85 82 4.0-6.5 2573/3.4=34, 2572/5.2=26...(9) QD1 LEU 87 + H ARG 70 OK 52 100 78 67 3.7-17.8 3094/136=20, 2563/4.6=18...(9) QD1 LEU 87 - H ARG 370 far 5 100 5 - 4.5-28.0 QD1 LEU 84 - H ARG 370 far 2 100 3 - 5.2-28.2 QD1 LEU 65 - H ARG 70 far 0 95 0 - 5.9-8.5 QD2 LEU 89 - H ARG 70 far 0 100 0 - 8.3-13.8 QD2 LEU 45 - H ARG 70 far 0 97 0 - 9.4-12.4 Violated in 2 structures by 0.05 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 2 out of 6 assignments used, quality = 0.89: ?HB3 LEU 73 + H ARG 70 OK 83 100 88 95 4.0-6.5 2559/2544=72...(9) QD2 LEU 68 + H ARG 70 OK 33 73 58 78 5.1-6.6 2535/194=48, 2530/97=33...(6) QD2 LEU 118 - H ARG 70 far 0 57 0 - 6.5-17.7 QD2 LEU 118 - H ARG 370 far 0 57 0 - 8.2-35.7 QD1 LEU 118 - H ARG 70 far 0 95 0 - 8.7-17.0 QD1 LEU 118 - H ARG 370 far 0 95 0 - 9.4-34.5 Violated in 11 structures by 0.25 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.92: QG2 VAL 88 + H ARG 70 OK 90 100 95 94 2.4-15.6 2561/4.6=52, 3165/97=45...(7) ?HB3 LEU 73 + H ARG 70 OK 28 99 88 32 4.0-6.5 2554/3.6=19, 2557/2544=16 QG2 VAL 88 - H ARG 370 far 5 100 5 - 2.8-27.0 Violated in 1 structures by 0.02 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.54: HB3 TRP 72 + H ARG 74 OK 54 100 55 99 4.7-7.4 750/289=77, 1.8/2647=71...(6) HD3 ARG 78 - H ARG 74 far 7 100 8 - 5.3-11.5 Violated in 18 structures by 1.35 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 3 out of 5 assignments used, quality = 0.98: QD ARG 74 + H ARG 74 OK 84 98 95 90 3.3-5.1 2653/3.0=42, 1270/4.1=42...(8) HD3 PRO 75 + H ARG 74 OK 66 68 100 97 1.9-3.4 1.8/313=56, 2704=42...(15) HD2 ARG 70 + H ARG 74 OK 64 73 93 94 1.6-5.1 3.0/997=45, 3.0/3659=36...(17) HD2 ARG 44 - H ARG 74 far 0 81 0 - 8.2-12.6 HD2 ARG 44 - H ARG 374 far 0 81 0 - 9.1-53.3 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 2 out of 8 assignments used, quality = 0.99: QG PRO 75 + H ARG 74 OK 96 98 100 98 3.5-5.1 2.2/2704=68, 2.2/2706=68...(9) QB ARG 70 + H ARG 74 OK 84 89 95 99 2.9-5.6 2.5/314=68, 2.5/997=63...(11) QB GLU 76 - H ARG 74 far 10 100 10 - 4.2-8.5 HB2 GLU 81 - H ARG 74 far 4 87 5 - 3.7-16.4 QB GLN 82 - H ARG 74 far 0 100 0 - 6.4-14.9 HB2 GLU 113 - H ARG 74 far 0 81 0 - 8.6-16.8 HB2 PRO 109 - H ARG 374 far 0 100 0 - 8.8-62.8 QB GLN 82 - H ARG 374 far 0 100 0 - 9.7-46.8 Violated in 1 structures by 0.02 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 3 out of 15 assignments used, quality = 0.94: HG2 ARG 70 + H ARG 74 OK 62 71 90 98 2.1-6.2 1.8/997=64, 3659=48...(10) QE MET 83 + H ARG 74 OK 59 100 75 79 1.7-15.3 2937/1001=31...(12) HB3 ARG 74 + H ARG 74 OK 59 63 100 94 2.9-4.0 4.1=68, 4.8/2704=29...(9) QB LEU 84 - H ARG 74 far 16 93 18 - 3.6-16.7 QE MET 83 - H ARG 374 far 5 100 5 - 2.5-32.5 QB LEU 84 - H ARG 374 far 5 93 5 - 3.9-40.6 HB2 ARG 108 - H ARG 74 far 2 99 3 - 4.7-26.0 QD LYS 80 - H ARG 74 far 2 63 3 - 4.9-12.3 HB2 ARG 108 - H ARG 374 far 0 99 0 - 5.2-68.6 HG2 ARG 78 - H ARG 74 far 0 100 0 - 5.2-11.8 HB2 LEU 86 - H ARG 374 far 0 100 0 - 5.5-60.1 HB2 LEU 86 - H ARG 74 far 0 100 0 - 7.6-19.1 HB3 GLU 41 - H ARG 74 far 0 68 0 - 7.6-21.7 HG3 PRO 109 - H ARG 374 far 0 81 0 - 9.3-62.1 Violated in 4 structures by 0.02 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 2 out of 7 assignments used, quality = 0.88: HG3 ARG 70 + H ARG 74 OK 85 90 100 94 1.8-4.6 1.8/3659=36, 4.1/314=31...(16) ?HB3 LEU 73 + H ARG 74 OK 23 56 100 41 1.6-3.6 2678/2704=12...(6) QG ARG 108 - H ARG 374 far 9 90 10 - 3.8-49.8 HB3 ARG 78 - H ARG 74 far 2 90 3 - 4.6-12.8 QG ARG 108 - H ARG 74 far 0 90 0 - 5.0-23.0 QB ALA 117 - H ARG 74 far 0 78 0 - 7.3-20.0 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.5-11.3 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 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 1.5-4.3 4.6=79, 1.8/999=74...(12) ?HB3 LEU 73 + H ARG 74 OK 85 91 100 94 1.6-3.6 752/289=39, 235/3.5=37...(12) 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 7 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 1.6-3.6 2681/2704=64...(14) QD2 LEU 118 - H ARG 74 far 0 57 0 - 6.6-20.5 QD1 LEU 118 - H ARG 74 far 0 95 0 - 8.1-19.2 QD2 LEU 68 - H ARG 74 far 0 73 0 - 8.3-11.0 QD1 LEU 93 - H ARG 374 far 0 97 0 - 8.5-33.7 QD2 LEU 118 - H ARG 374 far 0 57 0 - 8.6-37.4 QD1 LEU 118 - H ARG 374 far 0 95 0 - 8.7-36.2 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 3.5-5.0 4.9=93, 1783/3.5=81...(12) Violated in 1 structures by 0.02 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.5-4.5 4.9=88, 1928/289=75...(13) ?HB3 LEU 73 + H ARG 74 OK 22 39 100 58 1.6-3.6 1777/1001=19, 237/3.5=17...(8) HB3 ARG 44 - H ARG 74 far 0 81 0 - 8.2-14.4 QD2 LEU 62 - H ARG 74 far 0 96 0 - 9.6-13.4 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 7 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 94 97 100 97 1.6-3.6 2683/2706=38...(16) HG LEU 73 + H ARG 74 OK 72 73 100 98 3.0-4.5 2.1/1001=56, 3.0/999=56...(11) QD1 LEU 84 + H ARG 74 OK 57 63 95 96 2.0-13.1 2996/314=38...(14) QD1 LEU 87 - H ARG 74 poor 13 63 38 56 4.0-17.2 3115/4.9=28...(4) QD1 LEU 84 - H ARG 374 far 3 63 5 - 4.7-30.5 QD1 LEU 87 - H ARG 374 far 0 63 0 - 6.1-29.8 QD1 LEU 65 - H ARG 74 far 0 93 0 - 9.3-12.9 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 10 assignments used, quality = 0.89: ?HB3 LEU 73 + H ARG 74 OK 82 100 100 82 1.6-3.6 3646/3659=76...(3) QG2 VAL 77 + H ARG 74 OK 41 100 45 92 3.5-10.0 1739=75, 1741/292=42...(4) QG1 VAL 77 - H ARG 74 far 12 96 13 - 5.0-10.3 QD2 LEU 86 - H ARG 374 far 5 100 5 - 3.9-32.5 QD2 LEU 86 - H ARG 74 far 5 100 5 - 5.5-14.9 QG1 VAL 88 - H ARG 74 far 0 90 0 - 6.0-14.6 QD2 LEU 118 - H ARG 74 far 0 73 0 - 6.6-20.5 QG1 VAL 88 - H ARG 374 far 0 90 0 - 8.1-30.5 QD2 LEU 118 - H ARG 374 far 0 73 0 - 8.6-37.4 QQG VAL 104 - H ARG 374 far 0 85 0 - 10.0-19.0 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.5-4.7 1.8/1011=78, 2737=69...(10) QG GLN 105 - H GLU 376 far 4 76 5 - 5.0-51.3 HG2 GLU 114 - H GLU 76 far 0 95 0 - 5.9-25.0 HG2 GLU 85 - H GLU 76 far 0 95 0 - 6.7-17.7 HG2 GLU 114 - H GLU 376 far 0 95 0 - 7.7-68.5 QG GLN 105 - H GLU 76 far 0 76 0 - 9.7-26.8 HG2 GLU 85 - H GLU 376 far 0 95 0 - 10.0-69.0 Violated in 15 structures by 0.24 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 11 assignments used, quality = 1.00: QG1 VAL 77 + H GLU 76 OK 99 100 100 100 3.0-5.3 2.1/1741=66, 3.9/294=59...(10) QG2 VAL 77 + H GLU 76 OK 96 96 100 100 2.8-5.3 1741=82, 1737/294=68...(14) ?HB3 LEU 73 - H GLU 76 far 5 100 5 - 5.1-8.8 QD2 LEU 86 - H GLU 76 far 2 99 3 - 5.0-13.3 QD2 LEU 118 - H GLU 76 far 2 89 3 - 5.2-24.1 QG1 VAL 88 - H GLU 76 far 0 98 0 - 5.9-15.3 QD2 LEU 86 - H GLU 376 far 0 99 0 - 6.8-38.2 QQG VAL 104 - H GLU 376 far 0 68 0 - 7.2-23.2 QQG VAL 104 - H GLU 76 far 0 68 0 - 7.4-21.6 QD2 LEU 118 - H GLU 376 far 0 89 0 - 7.6-41.9 QG1 VAL 88 - H GLU 376 far 0 98 0 - 9.9-35.7 Violated in 2 structures by 0.03 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 2 out of 7 assignments used, quality = 0.75: QD1 LEU 84 + H GLU 76 OK 63 99 65 98 4.2-10.7 3007/3.6=77, 3006/310=71...(7) ?HB3 LEU 73 + H GLU 76 OK 32 96 35 94 5.1-8.8 2683/310=48, 2695/3.6=47...(7) QD1 LEU 87 - H GLU 76 far 5 99 5 - 5.3-13.8 QD1 LEU 84 - H GLU 376 far 5 99 5 - 5.7-34.7 QD2 LEU 89 - H GLU 376 far 0 98 0 - 6.7-38.3 QD2 LEU 89 - H GLU 76 far 0 98 0 - 8.0-19.3 QD1 LEU 87 - H GLU 376 far 0 99 0 - 9.8-35.0 Violated in 13 structures by 0.75 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 2 out of 7 assignments used, quality = 0.54: HB3 ARG 78 + H GLU 76 OK 41 87 50 94 3.9-8.0 1729/1741=64, 4.1/296=59...(5) HG3 ARG 70 + H GLU 76 OK 22 87 33 79 4.4-9.8 2604/292=35, 2682/310=31...(7) ?HB3 LEU 73 - H GLU 76 poor 12 61 20 - 5.1-8.8 QG ARG 108 - H GLU 376 far 9 87 10 - 2.5-54.1 QG ARG 108 - H GLU 76 far 4 87 5 - 3.0-26.8 HB3 LYS 80 - H GLU 76 far 0 96 0 - 7.1-12.0 QB ALA 117 - H GLU 76 far 0 96 0 - 7.4-24.0 Violated in 15 structures by 1.04 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 8 assignments used, quality = 0.94: QB GLU 76 + H GLU 76 OK 84 85 100 99 2.0-3.0 3.4=88, 2.5/1011=43...(12) QG PRO 75 + H GLU 76 OK 62 76 100 82 2.0-4.7 2.2/310=39, 4.7=34...(9) QB GLN 82 - H GLU 76 far 10 97 10 - 3.2-11.8 HB2 GLU 81 - H GLU 76 far 5 100 5 - 4.7-14.7 HB2 PRO 109 - H GLU 76 far 0 85 0 - 6.1-24.3 HB2 PRO 109 - H GLU 376 far 0 85 0 - 6.6-68.3 HB2 GLU 113 - H GLU 76 far 0 99 0 - 7.6-21.7 HG LEU 93 - H GLU 376 far 0 95 0 - 7.6-64.6 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.8-4.5 1.8/1005=74, 2743/3.0=72...(9) QB GLN 107 - H GLU 76 far 0 97 0 - 6.2-27.1 QB GLN 107 - H GLU 376 far 0 97 0 - 6.7-52.5 HG3 GLU 114 - H GLU 76 far 0 85 0 - 6.8-26.3 HG2 PRO 40 - H GLU 76 far 0 78 0 - 6.9-25.2 HG3 GLU 114 - H GLU 376 far 0 85 0 - 7.3-68.7 HB2 LEU 89 - H GLU 76 far 0 76 0 - 8.9-20.2 HG2 GLU 41 - H GLU 76 far 0 65 0 - 9.8-26.4 Violated in 15 structures by 0.30 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 1 out of 10 assignments used, quality = 0.45: HB3 ARG 74 + H GLU 76 OK 45 100 53 87 3.1-7.1 2693/3.6=55, 4.1/292=34...(5) QE MET 83 - H GLU 76 poor 18 76 38 63 3.7-13.2 1643/3.6=41...(7) HG2 ARG 78 - H GLU 76 poor 14 63 23 - 3.1-7.3 HG LEU 84 - H GLU 76 far 4 78 5 - 3.7-13.4 QE MET 83 - H GLU 376 far 2 76 3 - 4.2-36.9 HG LEU 86 - H GLU 76 far 0 98 0 - 6.7-15.3 HG LEU 87 - H GLU 76 far 0 96 0 - 8.4-18.7 HG LEU 86 - H GLU 376 far 0 98 0 - 8.5-64.2 HG LEU 84 - H GLU 376 far 0 78 0 - 8.7-63.9 HG3 PRO 112 - H GLU 76 far 0 71 0 - 9.0-17.5 Violated in 16 structures by 1.53 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 109 - H GLU 76 far 0 93 0 - 5.8-26.0 HB2 LYS 80 - H GLU 76 far 0 100 0 - 6.4-11.5 HB3 PRO 109 - H GLU 376 far 0 93 0 - 6.4-68.9 QB ARG 66 - H GLU 76 far 0 97 0 - 7.1-13.6 Violated in 20 structures by 4.05 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.56: HG2 GLU 76 + H VAL 77 OK 56 57 100 98 1.9-4.3 2779/3.9=63, 1.8/2755=63...(7) Violated in 5 structures by 0.01 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.3-3.9 2.1/1737=75, 2774=72...(10) HB2 MET 83 - H VAL 77 far 0 83 0 - 5.0-15.3 HG3 GLU 81 - H VAL 77 far 0 83 0 - 5.7-13.6 HG3 GLU 113 - H VAL 77 far 0 73 0 - 6.5-20.9 HB2 MET 83 - H VAL 377 far 0 83 0 - 7.3-67.0 Violated in 17 structures by 0.16 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 2 out of 9 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 98 100 100 99 1.6-4.0 4.0=77, 3.4/294=57...(6) QG PRO 75 + H VAL 77 OK 52 98 70 75 2.4-6.4 4.7/294=37, 2.2/304=37...(5) QB GLN 82 - H VAL 77 far 12 100 13 - 1.6-11.5 HB2 GLU 81 - H VAL 77 far 4 87 5 - 4.3-13.5 QB ARG 70 - H VAL 77 far 0 89 0 - 7.3-10.5 HB2 GLU 113 - H VAL 77 far 0 81 0 - 8.0-20.6 HB2 PRO 109 - H VAL 77 far 0 100 0 - 8.7-24.5 HB2 PRO 109 - H VAL 377 far 0 100 0 - 9.4-70.3 QB GLN 82 - H VAL 377 far 0 100 0 - 9.8-54.1 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 16 assignments used, quality = 0.77: HG2 ARG 78 + H VAL 77 OK 77 83 98 96 2.4-4.8 1730/1737=65...(6) QE MET 83 - H VAL 77 poor 18 71 25 - 3.2-14.1 QB LEU 84 - H VAL 77 far 5 99 5 - 3.3-15.0 HB2 ARG 108 - H VAL 77 far 5 92 5 - 3.5-28.5 HB2 ARG 108 - H VAL 377 far 2 92 3 - 4.9-76.2 QE MET 83 - H VAL 377 far 2 71 3 - 4.9-38.5 QD LYS 80 - H VAL 77 far 0 99 0 - 5.1-9.9 HB2 LEU 86 - H VAL 77 far 0 90 0 - 5.7-16.4 HG2 ARG 70 - H VAL 77 far 0 100 0 - 7.1-11.5 HB2 LEU 86 - H VAL 377 far 0 90 0 - 7.6-67.7 QB LEU 84 - H VAL 377 far 0 99 0 - 8.1-48.6 HG LEU 89 - H VAL 77 far 0 89 0 - 8.4-20.1 HG3 PRO 109 - H VAL 377 far 0 100 0 - 8.4-69.7 HG LEU 89 - H VAL 377 far 0 89 0 - 8.6-68.8 HG3 PRO 109 - H VAL 77 far 0 100 0 - 8.7-25.4 Violated in 17 structures by 0.55 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.87: HB3 ARG 78 + H VAL 77 OK 87 100 88 99 3.7-5.8 1026/295=69, 3.0/1018=66...(6) QG ARG 108 - H VAL 377 far 15 100 15 - 2.8-55.9 QG ARG 108 - H VAL 77 far 5 100 5 - 2.5-25.8 HG3 ARG 70 - H VAL 77 far 0 100 0 - 6.3-10.2 QB ALA 117 - H VAL 77 far 0 98 0 - 9.5-22.9 Violated in 18 structures by 0.75 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 2.4-4.9 1.8/1021=75, 3.0/1025=72...(12) HE2 LYS 80 - H ARG 78 poor 8 93 25 33 5.1-9.5 1029/4.6=17, 2784/1026=8...(5) Violated in 4 structures by 0.05 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 2.7-5.3 1.8/1020=77, 3.0/1025=75...(12) HB3 TRP 72 - H ARG 78 far 0 100 0 - 7.4-16.3 Violated in 13 structures by 0.22 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.72: HG2 MET 83 + H ARG 78 OK 72 100 78 93 2.9-12.5 2946/4.1=51, 2780/4.1=46...(8) HG2 MET 83 - H ARG 378 far 5 100 5 - 4.4-68.0 Violated in 13 structures by 1.36 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.92: HG2 GLU 76 + H ARG 78 OK 92 100 98 94 2.7-6.1 2744/300=56, 2737/296=53...(5) HG2 GLU 81 - H ARG 78 far 5 68 8 - 4.7-13.2 HG2 GLU 85 - H ARG 78 far 5 100 5 - 5.3-14.3 HG2 GLU 85 - H ARG 378 far 0 100 0 - 6.2-71.2 QG GLN 105 - H ARG 378 far 0 98 0 - 7.4-53.2 HG2 GLU 114 - H ARG 78 far 0 100 0 - 7.6-22.8 Violated in 17 structures by 0.84 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 100 2.3-4.0 2759=84, 2.1/1738=68...(7) Violated in 8 structures by 0.05 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 1 out of 16 assignments used, quality = 0.82: HG2 ARG 78 + H ARG 78 OK 82 83 100 99 1.7-3.2 3.0/1026=47, 1018/295=46...(14) QE MET 83 - H ARG 78 poor 16 71 33 68 3.8-12.7 3.4/1022=28...(8) QE MET 83 - H ARG 378 far 0 71 0 - 4.9-38.7 QD LYS 80 - H ARG 78 far 0 99 0 - 5.0-9.2 QB LEU 84 - H ARG 78 far 0 99 0 - 5.0-14.0 HB2 ARG 108 - H ARG 78 far 0 92 0 - 5.7-28.0 HB2 LEU 86 - H ARG 378 far 0 90 0 - 5.9-67.9 HB2 ARG 108 - H ARG 378 far 0 92 0 - 6.0-76.4 HB2 LEU 86 - H ARG 78 far 0 90 0 - 6.2-16.2 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.4-12.6 HG LEU 89 - H ARG 378 far 0 89 0 - 7.5-69.0 QB LEU 84 - H ARG 378 far 0 99 0 - 8.2-48.9 HG LEU 89 - H ARG 78 far 0 89 0 - 8.2-19.0 HG3 PRO 109 - H ARG 378 far 0 100 0 - 8.9-69.9 QD LYS 80 - H ARG 378 far 0 99 0 - 9.7-52.5 Violated in 2 structures by 0.01 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 100 2.3-3.9 4.1=63, 3.0/1025=48...(15) QG ARG 108 - H ARG 378 far 5 100 5 - 4.2-56.1 QG ARG 108 - H ARG 78 far 2 100 3 - 4.8-25.1 HG3 ARG 70 - H ARG 78 far 0 100 0 - 6.1-12.0 HB3 LYS 80 - H ARG 78 far 0 68 0 - 7.7-10.2 Violated in 4 structures by 0.06 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.6-3.6 1738=84, 1737/295=57...(15) QG1 VAL 77 + H ARG 78 OK 94 96 100 99 3.1-4.3 2.1/1738=59, 2.1/1024=57...(11) QD2 LEU 86 - H ARG 78 far 2 100 3 - 4.5-12.0 QD2 LEU 86 - H ARG 378 far 0 100 0 - 5.9-40.5 QG1 VAL 88 - H ARG 78 far 0 90 0 - 7.2-13.2 QD2 LEU 118 - H ARG 78 far 0 73 0 - 8.8-22.3 QG1 VAL 88 - H ARG 378 far 0 90 0 - 9.0-37.6 QQG VAL 104 - H ARG 378 far 0 85 0 - 9.1-24.9 Violated in 2 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 10 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.8-3.3 1737=88, 2.1/1016=49...(17) QG1 VAL 77 + H VAL 77 OK 94 96 100 99 1.8-3.6 2.1/1737=58, 2.1/1016=49...(13) QD2 LEU 86 - H VAL 77 far 0 100 0 - 5.2-13.0 QG1 VAL 88 - H VAL 77 far 0 90 0 - 6.4-14.1 QD2 LEU 86 - H VAL 377 far 0 100 0 - 6.8-39.8 QD2 LEU 118 - H VAL 77 far 0 73 0 - 7.4-23.1 QQG VAL 104 - H VAL 377 far 0 85 0 - 9.1-24.7 QQG VAL 104 - H VAL 77 far 0 85 0 - 9.3-20.3 QD2 LEU 118 - H VAL 377 far 0 73 0 - 9.7-43.6 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 5 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 1.9-5.1 1.8/1030=81, 4.0/1035=67...(12) HE2 LYS 80 + H SER 79 OK 58 93 70 88 3.8-7.7 1039/4.7=40, 2877/3.0=35...(10) HE2 LYS 80 - H SER 379 far 0 93 0 - 8.1-72.9 HD2 ARG 78 - H SER 379 far 0 100 0 - 9.5-73.6 HD2 ARG 66 - H SER 79 far 0 78 0 - 9.8-16.1 Violated in 4 structures by 0.03 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 3.2-5.2 4.0/1035=65, 3.0/2830=62...(10) QB PRO 40 - H SER 79 far 0 73 0 - 9.4-21.0 HD3 ARG 78 - H SER 379 far 0 96 0 - 9.5-74.0 HB3 TRP 72 - H SER 79 far 0 100 0 - 9.9-16.4 Violated in 7 structures by 0.09 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.45: QG GLN 82 + H SER 79 OK 45 63 80 89 1.5-6.4 3.5/2933=49, 1056/322=45...(5) QB GLU 90 - H SER 379 far 0 100 0 - 6.0-48.6 QG GLN 82 - H SER 379 far 0 63 0 - 6.9-56.1 Violated in 12 structures by 0.73 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 76 - H SER 79 far 0 57 0 - 6.4-10.1 Violated in 20 structures by 5.30 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 79 far 0 81 0 - 5.3-7.7 QB ARG 66 - H SER 79 far 0 98 0 - 8.1-12.5 Violated in 20 structures by 3.30 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 13 assignments used, quality = 0.99: HG2 ARG 78 + H SER 79 OK 99 99 100 99 3.2-4.7 3.0/1035=56, 2830=51...(9) QE MET 83 + H SER 79 OK 50 97 60 87 3.3-10.6 1648/349=30...(10) HB2 ARG 108 - H SER 379 far 5 100 5 - 4.4-78.3 HB2 LEU 86 - H SER 379 far 2 100 3 - 4.7-69.5 QD LYS 80 - H SER 79 far 2 81 3 - 5.1-7.8 QB LEU 84 - H SER 79 far 0 99 0 - 6.5-12.3 QE MET 83 - H SER 379 far 0 97 0 - 6.8-40.0 HB2 LEU 86 - H SER 79 far 0 100 0 - 7.1-15.9 HG2 ARG 70 - H SER 79 far 0 87 0 - 7.7-13.8 QD LYS 80 - H SER 379 far 0 81 0 - 8.1-53.6 QB LEU 84 - H SER 379 far 0 99 0 - 9.8-50.5 HB2 ARG 108 - H SER 79 far 0 100 0 - 9.8-26.0 Violated in 20 structures by 0.32 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 1.8-4.0 3.0/328=60, 4.7=46...(10) QG ARG 108 - H SER 379 far 2 87 3 - 4.5-57.7 HB3 LYS 80 - H SER 79 far 0 96 0 - 6.4-7.3 HG3 ARG 70 - H SER 79 far 0 87 0 - 7.2-12.9 QG ARG 108 - H SER 79 far 0 87 0 - 7.7-23.0 Violated in 1 structures by 0.03 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 1 out of 8 assignments used, quality = 0.95: QG2 VAL 77 + H SER 79 OK 95 96 100 99 2.2-5.9 1729/1035=76, 2766=67...(7) QG1 VAL 77 - H SER 79 far 17 100 18 - 2.2-7.5 QD2 LEU 86 - H SER 79 far 17 99 18 - 5.1-11.4 QD2 LEU 86 - H SER 379 far 10 99 10 - 4.9-41.6 ?HB3 LEU 73 - H SER 79 far 7 100 8 - 5.2-10.5 QG1 VAL 88 - H SER 79 far 0 98 0 - 8.2-13.7 QG1 VAL 88 - H SER 379 far 0 98 0 - 9.4-39.1 QQG VAL 104 - H SER 379 far 0 68 0 - 10.0-26.3 Violated in 16 structures by 0.50 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 2.3-4.8 1.8/1039=83, 2895=64...(14) HE3 LYS 80 - H LYS 380 far 0 99 0 - 7.7-72.4 Violated in 1 structures by 0.01 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-4.0 1.8/1037=75, 285/3.0=63...(16) HD2 ARG 78 - H LYS 80 far 0 87 0 - 6.2-9.3 HD2 ARG 66 - H LYS 80 far 0 99 0 - 7.0-16.7 HE2 LYS 80 - H LYS 380 far 0 100 0 - 8.3-70.9 HD2 ARG 78 - H LYS 380 far 0 87 0 - 9.8-72.7 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 17 assignments used, quality = 0.97: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.7-4.3 2.5/1039=60, 289/4.1=58...(13) QE MET 83 + H LYS 80 OK 48 87 63 89 2.9-8.6 1650=42, 1649/334=38...(7) QB LEU 84 - H LYS 80 far 8 100 8 - 5.2-10.2 HB2 ARG 108 - H LYS 380 far 5 99 5 - 4.9-77.4 HB2 LEU 86 - H LYS 380 far 5 98 5 - 3.1-68.6 HG2 ARG 70 - H LYS 80 far 5 97 5 - 4.9-14.6 QE MET 83 - H LYS 380 far 4 87 5 - 4.1-39.2 HG LEU 89 - H LYS 380 far 2 73 3 - 5.7-70.1 HB2 LEU 86 - H LYS 80 far 0 98 0 - 7.0-13.8 QD LYS 80 - H LYS 380 far 0 93 0 - 7.2-51.8 HG2 ARG 78 - H LYS 80 far 0 95 0 - 7.3-8.7 HG LEU 89 - H LYS 80 far 0 73 0 - 8.1-16.9 HG3 PRO 109 - H LYS 80 far 0 99 0 - 8.6-21.3 HB2 ARG 108 - H LYS 80 far 0 99 0 - 8.6-23.1 HG3 PRO 109 - H LYS 380 far 0 99 0 - 9.2-70.9 QB LEU 84 - H LYS 380 far 0 100 0 - 9.4-48.7 Violated in 1 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 1.9-4.5 730/3.0=82, 5.3=73...(9) ?HB3 LEU 73 - H LYS 80 far 5 97 5 - 5.9-12.0 HG3 LYS 80 - H LYS 380 far 0 100 0 - 7.9-70.8 Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.2-3.6 4.1=100 HB3 ARG 78 - H LYS 80 poor 20 87 23 - 5.2-7.1 HG3 ARG 70 - H LYS 80 far 4 87 5 - 4.5-13.4 QG ARG 108 - H LYS 380 far 4 87 5 - 5.7-57.1 QG ARG 108 - H LYS 80 far 0 87 0 - 7.0-20.7 HB3 LYS 80 - H LYS 380 far 0 96 0 - 9.3-71.4 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.6 4.1=100 QB ARG 66 - H LYS 80 far 0 87 0 - 6.4-14.3 HB3 PRO 109 - H LYS 380 far 0 99 0 - 8.0-72.0 HB3 PRO 109 - H LYS 80 far 0 99 0 - 9.0-20.5 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 6 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 2.2-5.5 2.5/2896=75, 5.0/1049=67...(11) HD2 ARG 66 - H GLU 81 far 3 60 5 - 6.1-16.2 HD3 ARG 66 - H GLU 81 far 0 78 0 - 6.8-16.8 HD2 ARG 78 - H GLU 81 far 0 100 0 - 7.1-11.4 HE2 LYS 80 - H GLU 381 far 0 81 0 - 9.0-69.9 HD2 ARG 78 - H GLU 381 far 0 100 0 - 9.8-71.9 Violated in 5 structures by 0.04 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 1 out of 8 assignments used, quality = 0.62: QD1 LEU 84 + H GLU 81 OK 62 100 63 99 3.9-8.2 3028/2913=51...(8) QD2 LEU 89 - H GLU 381 far 5 100 5 - 4.4-40.4 QD2 LEU 89 - H GLU 81 far 5 100 5 - 5.7-15.0 QD1 LEU 87 - H GLU 81 far 0 100 0 - 6.9-11.7 QD1 LEU 87 - H GLU 381 far 0 100 0 - 7.7-36.7 QD1 LEU 84 - H GLU 381 far 0 100 0 - 8.9-36.7 QD1 LEU 65 - H GLU 81 far 0 95 0 - 9.5-16.3 Violated in 16 structures by 1.32 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 1.9-4.9 3.0/1049=84, 3.0/1048=73...(6) HG3 LYS 80 - H GLU 381 far 0 99 0 - 8.0-70.1 Violated in 9 structures by 0.12 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 1.9-4.2 1.8/1049=89, 4.5=57...(9) QG ARG 108 - H GLU 381 far 4 87 5 - 4.6-56.4 HG3 ARG 70 - H GLU 81 far 0 87 0 - 5.4-13.8 HB3 ARG 78 - H GLU 81 far 0 87 0 - 5.8-8.6 QG ARG 108 - H GLU 81 far 0 87 0 - 7.9-18.7 HB3 LYS 80 - H GLU 381 far 0 96 0 - 8.7-70.4 Violated in 4 structures by 0.05 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 7 assignments used, quality = 0.75: HB2 LYS 80 + H GLU 81 OK 75 83 100 91 2.4-3.8 1.8/1048=51, 4.5=33...(7) HB2 ARG 74 - H GLU 81 far 0 63 0 - 7.0-16.3 HB3 PRO 109 - H GLU 381 far 0 99 0 - 8.3-71.3 HB3 GLU 113 - H GLU 81 far 0 71 0 - 8.5-18.6 HB3 PRO 112 - H GLU 81 far 0 92 0 - 8.7-16.1 HB3 PRO 109 - H GLU 81 far 0 99 0 - 8.9-20.5 HB2 LYS 80 - H GLU 381 far 0 83 0 - 9.6-68.9 Violated in 15 structures by 0.31 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 2 out of 12 assignments used, quality = 0.90: HB2 GLU 81 + H GLU 81 OK 83 87 100 95 2.1-3.6 1.8/2920=48, 3.9=48...(9) QB GLN 82 + H GLU 81 OK 42 100 63 68 3.6-5.2 3.5/335=37, 4.0/350=22...(5) QG PRO 75 - H GLU 81 far 0 98 0 - 5.5-10.2 QB ARG 70 - H GLU 81 far 0 89 0 - 5.6-12.5 QB GLU 76 - H GLU 81 far 0 100 0 - 5.6-11.9 QB GLN 82 - H GLU 381 far 0 100 0 - 6.6-54.2 HB2 GLU 113 - H GLU 81 far 0 81 0 - 7.0-16.9 HG LEU 93 - H GLU 381 far 0 100 0 - 7.9-67.1 HB2 GLU 81 - H GLU 381 far 0 87 0 - 9.4-69.6 HB2 PRO 109 - H GLU 81 far 0 100 0 - 9.4-18.8 HG LEU 93 - H GLU 81 far 0 100 0 - 9.5-20.6 HB2 PRO 109 - H GLU 381 far 0 100 0 - 10.0-70.9 Violated in 10 structures by 0.11 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 5 assignments used, quality = 0.82: HG3 GLU 81 + H GLU 81 OK 82 83 100 99 1.8-4.4 1.8/2912=59, 3.0/2921=52...(9) HB2 MET 83 - H GLU 81 far 4 83 5 - 4.3-7.8 HB VAL 77 - H GLU 81 far 0 98 0 - 5.5-12.6 HB2 MET 83 - H GLU 381 far 0 83 0 - 5.9-67.1 HG3 GLU 113 - H GLU 81 far 0 73 0 - 8.1-17.6 Violated in 9 structures by 0.26 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 98 99 100 100 2.1-4.6 1.8/1051=75, 2912=69...(8) QG GLN 82 + H GLU 81 OK 61 83 93 80 3.1-5.5 4.3/335=42, 4.8/350=28...(7) QG GLN 105 - H GLU 81 far 0 71 0 - 7.3-21.8 QG GLN 82 - H GLU 381 far 0 83 0 - 7.5-54.6 QG GLN 105 - H GLU 381 far 0 71 0 - 7.7-53.4 QG GLN 107 - H GLU 381 far 0 95 0 - 9.7-55.8 Violated in 8 structures by 0.06 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.0-3.6 3.6=100 HA2 GLY 110 - H GLN 382 far 0 68 0 - 6.7-73.5 HA2 GLY 110 - H GLN 82 far 0 68 0 - 7.0-13.6 HA GLU 81 - H GLN 382 far 0 96 0 - 9.4-68.8 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.73: HE2 LYS 80 + H GLN 82 OK 73 95 83 93 3.5-6.9 2894/335=52...(8) HD2 ARG 66 - H GLN 82 far 0 100 0 - 6.9-14.9 HE2 LYS 80 - H GLN 382 far 0 95 0 - 7.8-69.9 Violated in 16 structures by 0.54 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.62: QG GLN 82 + H GLN 82 OK 62 81 100 77 1.9-3.6 4.3=42, 1031/322=30...(4) QB GLU 90 - H GLN 382 far 0 100 0 - 5.6-47.3 QG GLN 82 - H GLN 382 far 0 81 0 - 5.8-55.2 QB GLU 90 - H GLN 82 far 0 100 0 - 7.6-12.5 HG2 GLU 113 - H GLN 82 far 0 100 0 - 9.1-16.3 Violated in 3 structures by 0.03 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 85 - H GLN 82 far 4 85 5 - 4.5-9.6 HG2 GLU 85 - H GLN 382 far 2 85 3 - 4.1-70.2 HG2 GLU 114 - H GLN 82 far 0 85 0 - 6.6-16.2 HG2 GLU 76 - H GLN 82 far 0 90 0 - 6.8-14.2 QG GLN 105 - H GLN 382 far 0 60 0 - 8.9-53.3 QG GLN 105 - H GLN 82 far 0 60 0 - 9.3-20.4 Violated in 20 structures by 2.53 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 98 99 100 99 1.8-4.5 3.0/1062=64, 2914=61...(7) HB2 MET 83 + H GLN 82 OK 27 99 35 78 4.0-6.4 4.1/338=47, 1.8/1061=32...(6) HB2 MET 83 - H GLN 382 far 2 99 3 - 5.1-67.7 HG3 GLU 113 - H GLN 82 far 0 100 0 - 8.1-16.5 HG3 GLU 81 - H GLN 382 far 0 99 0 - 8.5-71.2 Violated in 7 structures by 0.10 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 4 assignments used, quality = 0.00: HB2 ARG 74 - H GLN 82 far 0 92 0 - 7.7-14.9 HB3 PRO 112 - H GLN 82 far 0 100 0 - 9.1-13.9 HB3 GLU 113 - H GLN 82 far 0 96 0 - 9.3-16.1 HB2 LEU 93 - H GLN 382 far 0 73 0 - 9.8-65.8 Violated in 20 structures by 5.84 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 2 out of 9 assignments used, quality = 0.87: HB3 LYS 80 + H GLN 82 OK 82 96 98 88 3.8-5.7 1048/335=61...(5) HB3 ARG 78 + H GLN 82 OK 27 87 38 82 4.3-8.4 1035/322=55, 4.0/2836=34...(5) HG3 ARG 70 - H GLN 82 far 2 87 3 - 5.6-14.3 ?HB3 LEU 73 - H GLN 82 far 2 61 3 - 5.4-14.8 HB3 LYS 80 - H GLN 382 far 0 96 0 - 6.0-70.5 QG ARG 108 - H GLN 382 far 0 87 0 - 6.7-56.8 HB3 ARG 78 - H GLN 382 far 0 87 0 - 8.2-69.8 QG ARG 108 - H GLN 82 far 0 87 0 - 9.3-17.5 Violated in 14 structures by 0.19 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 6 assignments used, quality = 0.65: HB3 MET 83 + H GLN 82 OK 42 89 58 82 3.7-6.5 4.1/338=58, 1.8/1058=19...(6) HG2 LYS 80 + H GLN 82 OK 40 71 73 78 4.0-6.6 3.0/1060=48, 4.1/1054=41 HG2 LYS 80 - H GLN 382 far 2 71 3 - 5.4-69.8 ?HB3 LEU 73 - H GLN 82 far 1 42 3 - 5.4-14.8 HB3 MET 83 - H GLN 382 far 0 89 0 - 6.6-68.3 Violated in 13 structures by 0.27 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.56: HB3 GLU 81 + H GLN 82 OK 56 60 100 93 2.3-4.2 1.8/2922=48, 4.5=46...(7) QG PRO 75 - H GLN 82 far 7 87 8 - 4.4-10.6 QB GLU 76 - H GLN 82 far 4 78 5 - 4.3-11.9 QB ARG 70 - H GLN 82 far 0 97 0 - 6.3-13.7 HB3 GLU 81 - H GLN 382 far 0 60 0 - 7.2-71.2 QG PRO 75 - H GLN 382 far 0 87 0 - 9.1-48.8 HB2 PRO 109 - H GLN 82 far 0 78 0 - 9.8-17.5 Violated in 11 structures by 0.19 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.1 3.5=100 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 7.4-18.8 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 9.0-18.7 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 2 out of 10 assignments used, quality = 0.97: QB ALA 95 + HE21 GLN 91 OK 92 99 95 98 1.8-5.5 1719/1.7=82, 2.1/416=47...(9) QG ARG 48 + HE21 GLN 91 OK 66 100 85 78 2.7-31.0 3.4/414=52, 1162/1.7=33 QG ARG 48 - HE21 GLN 391 far 5 100 5 - 2.5-27.3 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 8.1-36.2 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 8.5-26.0 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.6-32.5 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 8.7-19.0 QG ARG 46 - HE21 GLN 391 far 0 63 0 - 9.2-22.8 HG LEU 45 - HE21 GLN 391 far 0 100 0 - 9.4-39.6 QB ALA 43 - HE21 GLN 391 far 0 97 0 - 9.6-18.9 Violated in 1 structures by 0.03 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 7.3-11.5 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 8.8-15.1 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 73 - H MET 83 poor 19 71 28 - 5.7-17.1 QD ARG 74 - H MET 83 far 11 92 13 - 5.2-16.2 HD2 ARG 70 - H MET 83 far 2 87 3 - 6.2-15.0 HA LEU 73 - H MET 383 far 0 71 0 - 7.8-62.3 HD2 ARG 70 - H MET 383 far 0 87 0 - 8.0-59.9 HD2 ARG 44 - H MET 83 far 0 65 0 - 9.8-23.2 Violated in 19 structures by 1.22 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 2 out of 6 assignments used, quality = 0.58: HD2 ARG 78 + H MET 83 OK 39 100 40 99 4.1-10.7 4.0/1077=70...(6) HE2 LYS 80 + H MET 83 OK 32 93 40 85 5.0-7.7 1044/350=49, 285/2903=45...(5) HD2 ARG 78 - H MET 383 far 0 100 0 - 6.5-70.8 HE2 LYS 80 - H MET 383 far 0 93 0 - 7.2-68.6 HD2 ARG 66 - H MET 83 far 0 78 0 - 7.6-13.9 HD3 ARG 66 - H MET 83 far 0 60 0 - 8.1-14.3 Violated in 18 structures by 1.05 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.97: HG2 MET 83 + H MET 83 OK 97 100 100 97 1.6-4.4 2984=56, 1.8/2981=43...(15) HG2 MET 83 - H MET 383 far 5 100 5 - 4.5-65.0 HB2 CYS 69 - H MET 83 far 0 100 0 - 6.6-19.8 HD3 ARG 44 - H MET 83 far 0 96 0 - 9.1-21.7 HB2 CYS 69 - H MET 383 far 0 100 0 - 9.7-58.9 Violated in 5 structures by 0.11 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 1 assignment used, quality = 0.00: HB VAL 77 - H MET 83 far 2 100 3 - 2.6-14.6 Violated in 20 structures by 6.23 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 2 out of 17 assignments used, quality = 0.94: QE MET 83 + H MET 83 OK 86 87 100 99 1.8-4.2 1648=54, 3.4/1068=45...(19) QB LEU 84 + H MET 83 OK 58 100 63 92 3.8-5.6 3013/348=48, 3014=32...(13) HB2 LEU 86 - H MET 83 far 5 98 5 - 4.5-8.2 QE MET 83 - H MET 383 far 4 87 5 - 3.4-37.7 HG2 ARG 78 - H MET 83 far 2 95 3 - 4.7-11.9 ?HB3 LEU 73 - H MET 83 far 1 28 5 - 4.7-15.6 HG2 ARG 70 - H MET 83 far 0 97 0 - 5.0-14.5 QD LYS 80 - H MET 83 far 0 93 0 - 5.0-7.3 HG LEU 89 - H MET 383 far 0 73 0 - 5.5-67.9 QD LYS 80 - H MET 383 far 0 93 0 - 5.6-49.8 HB2 LEU 86 - H MET 383 far 0 98 0 - 5.6-66.6 HB2 ARG 108 - H MET 383 far 0 99 0 - 7.6-75.2 HG2 ARG 78 - H MET 383 far 0 95 0 - 7.7-70.1 HG LEU 89 - H MET 83 far 0 73 0 - 8.0-12.4 QB LEU 84 - H MET 383 far 0 100 0 - 8.4-46.7 HG2 ARG 70 - H MET 383 far 0 97 0 - 8.8-61.3 Violated in 8 structures by 0.19 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 73 + H MET 83 OK 89 93 95 100 3.1-13.6 1784/3.0=82, 3.2/1075=66...(16) QD2 LEU 73 - H MET 383 far 5 93 5 - 4.3-36.1 Violated in 6 structures by 0.60 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 2 out of 5 assignments used, quality = 0.96: QD1 LEU 73 + H MET 83 OK 94 99 95 100 3.4-14.2 2.1/1072=81, 1924/3.0=77...(16) ?HB3 LEU 73 + H MET 83 OK 25 39 78 84 4.7-15.6 1081/348=22, 2969/4.1=20...(11) QD1 LEU 73 - H MET 383 far 5 99 5 - 5.5-34.1 QD2 LEU 62 - H MET 83 far 0 96 0 - 9.5-13.9 Violated in 4 structures by 0.46 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 3 out of 9 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 97 99 98 100 2.6-5.6 3025/348=71, 3004/4.1=58...(13) QD1 LEU 87 + H MET 83 OK 58 99 63 93 4.3-9.1 3133/1072=41...(11) ?HB3 LEU 73 + H MET 83 OK 34 95 38 95 4.7-15.6 2974/3.0=62...(12) QD1 LEU 87 - H MET 383 far 0 99 0 - 5.9-35.5 QD2 LEU 89 - H MET 383 far 0 100 0 - 6.2-39.2 QD2 LEU 89 - H MET 83 far 0 100 0 - 6.5-11.5 QD1 LEU 84 - H MET 383 far 0 99 0 - 7.4-35.8 QD1 LEU 65 - H MET 83 far 0 83 0 - 8.6-15.1 Violated in 4 structures by 0.03 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.67: ?HB3 LEU 73 + H MET 83 OK 67 100 68 100 4.7-15.6 1894/1072=73...(10) QD1 LEU 93 - H MET 383 far 0 73 0 - 7.8-39.3 QD1 LEU 93 - H MET 83 far 0 73 0 - 9.2-13.2 Violated in 18 structures by 1.46 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 2 out of 4 assignments used, quality = 0.93: HB2 LEU 73 + H MET 83 OK 86 93 93 100 3.8-15.3 1.8/1075=80, 3.2/1072=64...(11) ?HB3 LEU 73 + H MET 83 OK 50 91 68 81 4.7-15.6 1781/1072=54...(5) HB2 LEU 73 - H MET 383 far 5 93 5 - 5.6-62.8 Violated in 9 structures by 0.59 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.43: HB3 ARG 78 + H MET 83 OK 43 97 50 88 3.0-10.3 2946/1068=42...(7) ?HB3 LEU 73 - H MET 83 poor 13 57 23 - 4.7-15.6 HG3 ARG 70 - H MET 83 far 5 97 5 - 4.5-15.2 QG ARG 108 - H MET 383 far 0 97 0 - 6.5-55.2 HB3 ARG 78 - H MET 383 far 0 97 0 - 6.7-68.5 QG ARG 108 - H MET 83 far 0 97 0 - 9.1-18.5 HG3 ARG 70 - H MET 383 far 0 97 0 - 9.6-61.8 Violated in 16 structures by 1.78 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.94: HB2 MET 83 + H LEU 84 OK 94 95 100 99 1.4-4.3 3004/3025=47, 4.5=43...(18) HG3 GLU 81 - H LEU 84 poor 16 95 23 75 4.3-8.7 1375/2917=35...(6) HB VAL 77 - H LEU 84 far 2 90 3 - 4.9-17.0 HB2 MET 83 - H LEU 384 far 0 95 0 - 5.8-63.9 HG3 GLU 113 - H LEU 84 far 0 89 0 - 8.8-14.8 Violated in 3 structures by 0.07 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 2 out of 16 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 97 99 100 98 2.1-3.0 3013=61, 2.5/3025=40...(19) QE MET 83 + H LEU 84 OK 79 97 88 93 1.7-4.4 1647=34, 1640/3.5=26...(18) ?HB3 LEU 73 - H LEU 84 poor 10 27 35 - 3.6-16.4 QE MET 83 - H LEU 384 far 5 97 5 - 3.9-35.7 HG2 ARG 70 - H LEU 84 far 2 87 3 - 4.0-14.4 ?HB3 LEU 73 - H LEU 384 far 1 27 5 - 4.0-59.2 HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.6-7.1 QD LYS 80 - H LEU 384 far 0 81 0 - 5.2-47.1 QD LYS 80 - H LEU 84 far 0 81 0 - 5.3-8.9 HG2 ARG 70 - H LEU 384 far 0 87 0 - 5.4-58.6 HG2 ARG 78 - H LEU 84 far 0 99 0 - 6.4-14.3 HB2 LEU 86 - H LEU 384 far 0 100 0 - 6.4-63.7 HG2 ARG 78 - H LEU 384 far 0 99 0 - 7.7-66.9 HB2 ARG 108 - H LEU 384 far 0 100 0 - 8.9-72.0 HG3 PRO 109 - H LEU 384 far 0 93 0 - 9.2-65.6 QB LEU 84 - H LEU 384 far 0 99 0 - 9.9-43.9 Violated in 3 structures by 0.01 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.4-3.1 3025=99, 2.5/3013=62...(20) QD1 LEU 87 + H LEU 84 OK 77 100 80 97 2.1-7.3 3123/2.9=52, 3097=32...(18) ?HB3 LEU 73 + H LEU 84 OK 45 95 60 78 3.6-16.4 2974/3.5=27...(13) ?HB3 LEU 73 - H LEU 384 far 5 95 5 - 4.0-59.2 QD2 LEU 89 - H LEU 84 far 0 100 0 - 5.0-10.0 QD2 LEU 89 - H LEU 384 far 0 100 0 - 6.1-36.6 QD1 LEU 87 - H LEU 384 far 0 100 0 - 6.3-32.9 QD1 LEU 65 - H LEU 84 far 0 95 0 - 6.9-13.9 QD1 LEU 84 - H LEU 384 far 0 100 0 - 8.5-33.7 QD1 LEU 65 - H LEU 384 far 0 95 0 - 8.6-29.6 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + H LEU 84 OK 94 99 95 100 2.2-14.5 2997/3025=80...(26) ?HB3 LEU 73 + H LEU 84 OK 32 39 95 86 3.6-16.4 2940/2.9=19...(12) QD1 LEU 73 - H LEU 384 far 5 99 5 - 3.4-32.4 ?HB3 LEU 73 - H LEU 384 far 2 39 5 - 4.0-59.2 QD2 LEU 62 - H LEU 84 far 0 96 0 - 8.3-12.4 HB3 ARG 44 - H LEU 84 far 0 81 0 - 8.4-21.9 HB3 ARG 44 - H LEU 384 far 0 81 0 - 9.1-54.5 QD2 LEU 62 - H LEU 384 far 0 96 0 - 9.3-32.8 Violated in 1 structures by 0.43 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + H LEU 84 OK 94 99 95 100 1.8-14.3 3067/3025=91...(25) QD2 LEU 73 - H LEU 384 far 5 99 5 - 3.1-33.6 Violated in 1 structures by 0.48 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.21: HB2 MET 83 + H GLU 85 OK 21 65 38 87 3.0-5.7 3004/3024=32...(9) HG3 GLU 81 - H GLU 85 poor 8 65 35 35 3.4-7.8 4.1/2916=10...(6) HB VAL 77 - H GLU 85 far 2 100 3 - 4.3-15.7 HB2 MET 83 - H GLU 385 far 0 65 0 - 5.2-64.6 HG3 GLU 81 - H GLU 385 far 0 65 0 - 7.9-68.8 HB VAL 77 - H GLU 385 far 0 100 0 - 9.1-69.8 Violated in 20 structures by 1.53 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.58: HB VAL 88 + H GLU 85 OK 58 95 73 85 3.5-6.1 2.1/1089=31, 1092/360=23...(10) HB2 LEU 87 - H GLU 85 far 2 98 3 - 4.6-8.1 HB VAL 88 - H GLU 385 far 0 95 0 - 9.2-62.1 Violated in 20 structures by 1.25 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 8 assignments used, quality = 0.68: HG2 GLU 85 + H GLU 85 OK 68 78 100 87 2.5-4.5 1.8/3037=40, 326/2.9=38...(6) HG2 GLU 81 - H GLU 85 far 12 100 13 - 3.2-8.9 HG2 GLU 85 - H GLU 385 far 2 78 3 - 4.4-67.7 HG2 GLU 76 - H GLU 85 far 0 71 0 - 5.6-16.2 HG2 GLU 81 - H GLU 385 far 0 100 0 - 6.4-69.5 HG2 GLU 114 - H GLU 85 far 0 78 0 - 6.9-13.2 HG2 GLU 114 - H GLU 385 far 0 78 0 - 8.1-68.8 QG GLN 105 - H GLU 85 far 0 96 0 - 8.4-16.7 Violated in 15 structures by 0.47 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 14 assignments used, quality = 0.00: HB2 GLU 81 - H GLU 85 poor 19 97 20 - 4.3-9.2 QG PRO 75 - H GLU 85 poor 18 90 20 - 3.6-11.3 QB GLN 82 - H GLU 85 far 17 100 18 - 4.1-6.6 QB GLU 76 - H GLU 85 far 0 96 0 - 5.1-14.3 QB ARG 70 - H GLU 85 far 0 73 0 - 5.8-13.0 QB GLN 82 - H GLU 385 far 0 100 0 - 6.0-52.0 HB2 GLU 81 - H GLU 385 far 0 97 0 - 6.1-67.3 QG PRO 75 - H GLU 385 far 0 90 0 - 6.1-46.0 QB ARG 70 - H GLU 385 far 0 73 0 - 6.4-41.8 HB2 GLU 113 - H GLU 85 far 0 93 0 - 6.9-10.7 HB2 PRO 109 - H GLU 85 far 0 96 0 - 7.4-14.1 HG LEU 93 - H GLU 85 far 0 99 0 - 8.4-13.9 HB2 GLU 113 - H GLU 385 far 0 93 0 - 9.3-65.8 HB2 PRO 109 - H GLU 385 far 0 96 0 - 9.4-68.5 Violated in 20 structures by 0.90 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 2 out of 18 assignments used, quality = 0.93: QB LEU 84 + H GLU 85 OK 91 93 100 98 2.1-3.5 3012=51, 3.4/355=42...(14) QE MET 83 + H GLU 85 OK 27 100 33 83 1.6-5.8 1647/355=30, 1648/356=24...(9) QE MET 83 - H GLU 385 far 5 100 5 - 2.4-36.5 HB2 LEU 86 - H GLU 85 far 2 100 3 - 4.7-6.1 HG2 ARG 78 - H GLU 85 far 0 100 0 - 4.9-14.4 QD LYS 80 - H GLU 385 far 0 63 0 - 5.6-49.0 QD LYS 80 - H GLU 85 far 0 63 0 - 5.8-10.7 HG2 ARG 70 - H GLU 385 far 0 71 0 - 6.3-60.1 HG2 ARG 70 - H GLU 85 far 0 71 0 - 6.7-13.3 HB2 LEU 86 - H GLU 385 far 0 100 0 - 6.9-65.1 HG2 ARG 78 - H GLU 385 far 0 100 0 - 7.0-68.9 HB2 ARG 108 - H GLU 85 far 0 99 0 - 8.6-18.1 HG3 PRO 109 - H GLU 85 far 0 81 0 - 8.8-14.7 QB LEU 84 - H GLU 385 far 0 93 0 - 8.9-45.8 HB2 LEU 62 - H GLU 85 far 0 89 0 - 9.0-13.7 HB2 LEU 62 - H GLU 385 far 0 89 0 - 10.0-60.5 Violated in 5 structures by 0.03 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 3 out of 9 assignments used, quality = 0.96: HB3 LEU 86 + H GLU 85 OK 89 96 98 95 4.6-6.5 4.0/358=81, 4.6/357=60...(4) HB3 LEU 89 + H GLU 85 OK 54 99 98 56 4.9-6.6 3171/5.1=24, 1108/357=18...(6) ?HB3 LEU 73 + H GLU 85 OK 30 85 40 89 5.9-15.4 2999/4.0=85...(3) HB3 LEU 89 - H GLU 385 far 5 99 5 - 6.2-65.5 ?HB3 LEU 73 - H GLU 385 far 4 85 5 - 5.8-61.3 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.4-17.2 HB3 LEU 62 - H GLU 85 far 0 96 0 - 7.5-14.3 HB3 LEU 86 - H GLU 385 far 0 96 0 - 8.3-63.3 HB3 LEU 65 - H GLU 385 far 0 76 0 - 8.4-58.8 Violated in 5 structures by 0.02 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + H GLU 85 OK 100 100 100 100 3.3-5.5 2.1/1084=98, 3151/2.9=81...(8) ?HB3 LEU 73 - H GLU 85 far 7 99 8 - 5.9-15.4 ?HB3 LEU 73 - H GLU 385 far 5 99 5 - 5.8-61.3 QG2 VAL 88 - H GLU 385 far 0 100 0 - 9.0-33.5 Violated in 7 structures by 0.19 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 2 out of 12 assignments used, quality = 0.93: QG1 VAL 88 + H GLU 85 OK 86 90 95 100 2.8-6.6 2.1/1084=96, 2.1/1089=69...(12) QD2 LEU 86 + H GLU 85 OK 53 100 58 92 2.4-6.6 3077/360=69...(8) QG2 VAL 77 - H GLU 85 far 12 100 13 - 4.3-12.2 QG1 VAL 77 - H GLU 85 far 7 96 8 - 3.7-13.5 QD2 LEU 86 - H GLU 385 far 5 100 5 - 5.7-37.1 ?HB3 LEU 73 - H GLU 385 far 2 100 3 - 5.8-61.3 QG1 VAL 88 - H GLU 385 far 0 90 0 - 6.7-35.3 QG2 VAL 77 - H GLU 385 far 0 100 0 - 7.5-42.7 QQG VAL 104 - H GLU 85 far 0 85 0 - 8.6-12.5 QG1 VAL 77 - H GLU 385 far 0 96 0 - 9.5-42.3 QD2 LEU 118 - H GLU 385 far 0 73 0 - 9.8-42.1 Violated in 9 structures by 0.16 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 1.6-4.5 3024=87, 2.1/3021=63...(14) QD1 LEU 87 + H GLU 85 OK 82 100 85 96 3.1-6.8 3123/3.5=59, 3096/357=41...(12) QD2 LEU 89 - H GLU 85 far 15 100 15 - 3.3-7.9 QD1 LEU 87 - H GLU 385 far 0 100 0 - 6.1-34.6 QD2 LEU 89 - H GLU 385 far 0 100 0 - 6.3-38.2 QD1 LEU 65 - H GLU 85 far 0 95 0 - 6.4-13.1 QD1 LEU 84 - H GLU 385 far 0 100 0 - 7.3-34.6 QD1 LEU 65 - H GLU 385 far 0 95 0 - 7.6-31.4 Violated in 1 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 2 out of 3 assignments used, quality = 0.74: HB VAL 88 + H LEU 86 OK 63 99 73 88 3.8-6.7 1084/360=58, 4.0/362=37...(6) HB2 LEU 87 + H LEU 86 OK 30 100 30 98 4.7-6.3 4.1/359=48, 3.2/1097=42...(13) HB2 LEU 87 - H LEU 386 far 0 100 0 - 8.5-58.2 Violated in 20 structures by 0.76 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.56: HB2 MET 83 + H LEU 86 OK 56 95 63 95 3.7-5.8 3.0/382=52, 3004/3023=36...(8) HB2 MET 83 - H LEU 386 far 5 95 5 - 3.7-63.7 HG3 GLU 81 - H LEU 86 far 2 95 3 - 5.1-9.9 HB VAL 77 - H LEU 86 far 0 90 0 - 5.6-16.4 HG3 GLU 81 - H LEU 386 far 0 95 0 - 6.8-67.5 HB VAL 77 - H LEU 386 far 0 90 0 - 8.3-68.6 HG3 GLU 113 - H LEU 86 far 0 89 0 - 9.7-15.5 Violated in 19 structures by 1.33 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 10 assignments used, quality = 0.00: QG PRO 75 - H LEU 86 far 17 100 18 - 4.2-11.4 QB GLN 82 - H LEU 86 far 2 89 3 - 5.0-7.0 QB GLN 82 - H LEU 386 far 0 89 0 - 5.5-50.8 QB ARG 70 - H LEU 86 far 0 100 0 - 7.0-14.8 QB GLU 76 - H LEU 86 far 0 98 0 - 7.1-15.2 QB ARG 70 - H LEU 386 far 0 100 0 - 7.7-40.6 QG PRO 75 - H LEU 386 far 0 100 0 - 8.4-45.2 HG LEU 93 - H LEU 86 far 0 92 0 - 9.1-13.2 QB GLU 76 - H LEU 386 far 0 98 0 - 9.6-48.0 HB2 PRO 109 - H LEU 86 far 0 98 0 - 9.7-14.7 Violated in 20 structures by 1.37 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 3 out of 15 assignments used, quality = 0.97: HB2 LEU 86 + H LEU 86 OK 84 87 100 96 2.1-3.4 4.0=40, 1.8/1096=39...(16) HG LEU 86 + H LEU 86 OK 65 76 88 98 1.6-4.5 2.1/3077=44, 3075=43...(18) QB LEU 84 + H LEU 86 OK 45 65 78 89 3.9-5.3 2.5/383=28, 3009=28...(13) QE MET 83 - H LEU 86 poor 20 98 20 - 3.0-6.6 QE MET 83 - H LEU 386 far 5 98 5 - 3.0-35.8 HG LEU 86 - H LEU 386 far 4 76 5 - 4.3-61.6 HG LEU 87 - H LEU 86 far 0 68 0 - 4.6-6.3 HB2 LEU 86 - H LEU 386 far 0 87 0 - 5.0-64.2 HG2 ARG 78 - H LEU 86 far 0 93 0 - 5.2-17.1 HG2 ARG 78 - H LEU 386 far 0 93 0 - 6.9-67.6 HG LEU 87 - H LEU 386 far 0 68 0 - 7.1-58.6 HB2 ARG 108 - H LEU 86 far 0 85 0 - 7.6-18.6 QB LEU 84 - H LEU 386 far 0 65 0 - 8.5-44.6 HB3 ARG 74 - H LEU 386 far 0 92 0 - 9.2-59.6 QB ARG 48 - H LEU 86 far 0 100 0 - 9.9-25.2 Violated in 2 structures by 0.01 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 9 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-3.6 4.0=78, 1.8/3073=64...(17) HB3 LEU 89 - H LEU 86 poor 19 99 28 70 4.6-6.9 1886/3.0=41, ~1888=28...(5) HB3 LEU 86 - H LEU 386 far 0 96 0 - 6.0-62.4 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.9-19.7 HB3 LEU 65 - H LEU 386 far 0 76 0 - 8.7-57.4 HB3 LEU 89 - H LEU 386 far 0 99 0 - 8.8-64.3 HB3 LEU 62 - H LEU 86 far 0 96 0 - 9.2-16.5 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 6 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 86 OK 99 99 100 100 2.5-5.7 1106/359=73...(13) QD2 LEU 87 - H LEU 386 far 7 99 8 - 5.6-33.7 ?HB3 LEU 73 - H LEU 86 far 2 100 3 - 6.0-17.4 HG LEU 65 - H LEU 386 far 0 92 0 - 8.6-54.8 HG LEU 65 - H LEU 86 far 0 92 0 - 8.6-19.3 Violated in 4 structures by 0.10 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.2-4.2 3077=100, 2.1/3075=70...(17) QG1 VAL 88 + H LEU 86 OK 29 90 35 91 3.4-7.1 2.1/1092=44, 2768/362=35...(8) QG2 VAL 77 - H LEU 86 far 5 100 5 - 4.8-13.2 QD2 LEU 86 - H LEU 386 far 2 100 3 - 4.8-35.9 QG1 VAL 77 - H LEU 86 far 2 96 3 - 4.7-14.3 QG2 VAL 77 - H LEU 386 far 0 100 0 - 6.3-41.7 QG1 VAL 77 - H LEU 386 far 0 96 0 - 8.3-41.5 QG1 VAL 88 - H LEU 386 far 0 90 0 - 8.4-34.1 QQG VAL 104 - H LEU 86 far 0 85 0 - 9.0-12.7 Violated in 9 structures by 0.18 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 2.6-4.3 3080=96, 2.1/3075=73...(16) QD1 LEU 86 - H LEU 386 far 2 97 3 - 3.9-35.7 Violated in 12 structures by 0.22 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 8 assignments used, quality = 0.94: QD1 LEU 73 + H LEU 86 OK 94 99 95 100 2.6-15.7 2.1/1101=95, 1103/359=69...(14) QD1 LEU 73 - H LEU 386 far 10 99 10 - 4.2-32.3 ?HB3 LEU 73 - H LEU 86 poor 9 40 23 - 6.0-17.4 ?HB3 LEU 73 - H LEU 386 far 1 40 3 - 6.6-60.0 HB3 ARG 44 - H LEU 86 far 0 99 0 - 7.4-23.6 HB3 ARG 44 - H LEU 386 far 0 99 0 - 7.6-55.2 QD2 LEU 62 - H LEU 86 far 0 100 0 - 8.3-13.8 QD2 LEU 62 - H LEU 386 far 0 100 0 - 9.0-32.9 Violated in 5 structures by 0.60 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + H LEU 86 OK 90 100 90 100 2.8-15.8 3068/3080=67...(16) QD2 LEU 73 - H LEU 386 far 10 100 10 - 4.2-34.1 Violated in 10 structures by 0.89 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + H LEU 87 OK 95 100 95 100 2.9-17.9 1788=82, 3134/1106=70...(14) QD2 LEU 73 - H LEU 387 far 10 100 10 - 4.4-32.1 Violated in 4 structures by 0.74 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + H LEU 87 OK 95 100 95 100 2.7-17.4 1927=89, 2.1/1102=83...(15) QD1 LEU 73 - H LEU 387 far 10 100 10 - 3.9-30.3 HB3 ARG 44 - H LEU 387 far 5 93 5 - 5.3-52.9 HB3 ARG 44 - H LEU 87 far 5 93 5 - 5.4-25.3 QD2 LEU 62 - H LEU 87 far 0 100 0 - 7.4-14.5 QD2 LEU 62 - H LEU 387 far 0 100 0 - 9.0-30.9 Violated in 2 structures by 0.64 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.4-3.1 3096=75, 2.1/3091=62...(18) QD1 LEU 84 + H LEU 87 OK 44 99 48 94 4.1-5.8 2.5/3011=42...(10) QD1 LEU 87 - H LEU 387 far 0 99 0 - 5.3-31.6 QD2 LEU 89 - H LEU 87 far 0 100 0 - 5.3-7.7 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.8-16.0 QD1 LEU 84 - H LEU 387 far 0 99 0 - 7.7-31.9 QD1 LEU 65 - H LEU 387 far 0 83 0 - 7.7-28.3 QD2 LEU 45 - H LEU 87 far 0 100 0 - 8.2-27.6 QD2 LEU 45 - H LEU 387 far 0 100 0 - 9.7-24.2 Violated in 0 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.3-4.8 3049/3096=72...(13) QG1 VAL 88 + H LEU 87 OK 70 76 93 99 2.8-5.9 2.1/1107=68, 3.2/376=59...(9) QD2 LEU 86 - H LEU 387 far 5 99 5 - 5.1-34.0 QG2 VAL 77 - H LEU 87 far 0 100 0 - 6.7-15.0 QG1 VAL 77 - H LEU 87 far 0 85 0 - 6.9-16.0 QG2 VAL 77 - H LEU 387 far 0 100 0 - 7.4-39.8 QQG VAL 104 - H LEU 87 far 0 96 0 - 9.4-12.0 QG1 VAL 88 - H LEU 387 far 0 76 0 - 9.7-32.3 QG1 VAL 77 - H LEU 387 far 0 85 0 - 9.9-39.5 Violated in 5 structures by 0.07 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.6-3.9 3091=97, 847/2.9=66...(16) QD2 LEU 87 - H LEU 387 far 0 100 0 - 5.7-31.8 HG LEU 65 - H LEU 87 far 0 78 0 - 6.8-20.4 HG LEU 65 - H LEU 387 far 0 78 0 - 7.8-52.6 Violated in 2 structures by 0.02 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.86: QG2 VAL 88 + H LEU 87 OK 86 87 100 99 3.2-5.0 3.2/376=64, 3161/364=61...(10) Violated in 9 structures by 0.16 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 2 out of 8 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 99 100 100 100 2.2-4.0 3083=75, 1.8/3084=73...(11) HB3 LEU 89 + H LEU 87 OK 38 100 48 80 4.8-6.8 1886/3.6=46, 1131/366=44...(5) HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.2-21.4 HB3 LEU 86 - H LEU 387 far 0 100 0 - 6.3-60.0 HB3 LEU 65 - H LEU 387 far 0 90 0 - 7.3-55.2 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.6-16.9 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 4 out of 16 assignments used, quality = 0.98: HB2 LEU 86 + H LEU 87 OK 79 87 100 91 2.3-4.3 3084=35, 1.8/3083=33...(10) HG LEU 87 + H LEU 87 OK 66 68 100 97 2.7-4.0 2.1/3091=48, 2.1/3096=45...(16) HG LEU 86 + H LEU 87 OK 59 76 83 94 2.0-4.7 3.0/3084=32, 3075/359=29...(14) QB LEU 84 + H LEU 87 OK 38 65 68 85 3.9-4.8 2.5/3017=27, 3011=23...(13) QE MET 83 - H LEU 87 far 5 98 5 - 3.5-7.9 HG LEU 86 - H LEU 387 far 2 76 3 - 4.2-59.3 QE MET 83 - H LEU 387 far 0 98 0 - 4.7-33.8 HB2 LEU 86 - H LEU 387 far 0 87 0 - 5.8-61.7 HG LEU 87 - H LEU 387 far 0 68 0 - 6.7-56.4 QB ARG 48 - H LEU 87 far 0 100 0 - 7.5-26.8 HG2 ARG 78 - H LEU 87 far 0 93 0 - 7.8-17.5 HG2 ARG 78 - H LEU 387 far 0 93 0 - 8.3-65.4 QB ARG 48 - H LEU 387 far 0 100 0 - 8.6-33.9 HB3 GLU 41 - H LEU 87 far 0 95 0 - 9.7-31.2 QB LEU 84 - H LEU 387 far 0 65 0 - 9.8-42.6 HB2 ARG 108 - H LEU 87 far 0 85 0 - 9.8-18.9 Violated in 2 structures by 0.00 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.5-3.6 4.1=56, 3.0/3100=45...(18) HB VAL 88 + H LEU 87 OK 70 100 73 96 3.6-5.6 2.1/1107=45, 3.0/376=43...(11) HB2 LEU 87 - H LEU 387 far 0 100 0 - 9.0-55.9 Violated in 1 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + H ALA 95 OK 99 100 100 99 2.1-2.4 3.0=92, 3.7/445=32...(16) QG ARG 48 - H ALA 95 far 0 100 0 - 5.6-27.8 QG ARG 48 - H ALA 395 far 0 100 0 - 8.7-29.3 QG ARG 66 - H ALA 395 far 0 78 0 - 9.8-35.8 HG2 LYS 80 - H ALA 395 far 0 98 0 - 9.9-58.7 QG ARG 66 - H ALA 95 far 0 78 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 4.1-5.8 2.1/1113=80...(11) Violated in 19 structures by 0.54 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 96 + H ALA 95 OK 80 81 100 100 3.6-5.5 2.1/1112=70, 4.7/445=60...(14) Violated in 13 structures by 0.38 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.94: QB TYR 52 + H ALA 95 OK 94 100 95 100 3.7-20.0 1713/1111=89...(6) QB TYR 52 - H ALA 395 far 5 100 5 - 4.5-32.3 Violated in 1 structures by 0.76 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.68: HB3 CYS 69 + H VAL 88 OK 68 99 95 72 3.2-20.7 2557/1121=49...(5) HG2 PRO 112 - H VAL 88 far 6 78 8 - 5.6-7.8 HB3 CYS 69 - H VAL 388 far 5 99 5 - 4.0-54.1 Violated in 10 structures by 0.97 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 87 + H VAL 88 OK 96 100 100 96 2.0-3.9 1.8/1119=49, 3107=37...(15) HB VAL 88 + H VAL 88 OK 96 99 100 97 2.1-3.6 2.1/1121=59, 4.0=48...(13) Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 3 out of 12 assignments used, quality = 0.98: HG LEU 87 + H VAL 88 OK 95 96 100 100 1.8-4.8 3.0/1119=56, 2.1/3093=54...(14) HG LEU 86 + H VAL 88 OK 50 98 58 89 3.6-7.0 3075/362=41, 3076/369=40...(10) HG LEU 84 + H VAL 88 OK 27 78 43 82 3.2-6.5 2.5/3015=33, 2.1/1123=28...(7) HG3 PRO 112 - H VAL 88 poor 20 71 33 85 4.1-8.2 3777/2768=34...(13) QE MET 83 - H VAL 88 far 2 76 3 - 5.1-8.6 QE MET 83 - H VAL 388 far 0 76 0 - 6.1-32.8 HG LEU 86 - H VAL 388 far 0 98 0 - 6.6-58.0 QB ARG 48 - H VAL 88 far 0 93 0 - 7.5-25.7 QB ARG 48 - H VAL 388 far 0 93 0 - 8.2-32.7 HG2 ARG 78 - H VAL 388 far 0 63 0 - 8.8-64.0 HG2 ARG 78 - H VAL 88 far 0 63 0 - 9.0-17.6 HG LEU 87 - H VAL 388 far 0 96 0 - 9.5-55.0 Violated in 11 structures by 0.18 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 9 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 99 3.4-4.2 1.8/3107=61, 4.7=55...(9) HG LEU 89 - H VAL 88 far 2 89 3 - 5.0-7.8 QD LYS 80 - H VAL 388 far 0 65 0 - 7.2-44.7 HB2 ARG 78 - H VAL 388 far 0 96 0 - 7.3-63.3 QD LYS 80 - H VAL 88 far 0 65 0 - 8.6-14.0 HB2 ARG 78 - H VAL 88 far 0 96 0 - 9.0-15.7 HG LEU 89 - H VAL 388 far 0 89 0 - 9.7-61.8 Violated in 13 structures by 0.11 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 3 out of 9 assignments used, quality = 0.99: HB3 LEU 89 + H VAL 88 OK 86 99 95 91 4.3-6.1 1131/401=71, 1146/405=50...(7) HB3 LEU 86 + H VAL 88 OK 77 100 85 90 3.8-6.4 3083/369=59, 4.0/362=55...(6) HB3 LEU 65 + H VAL 88 OK 59 97 75 81 4.0-19.7 2364/4.1=57, ~3140=30...(9) HB3 LEU 65 - H VAL 388 far 2 97 3 - 5.1-54.0 HB3 LEU 62 - H VAL 88 far 0 71 0 - 6.6-15.2 HB3 LEU 86 - H VAL 388 far 0 100 0 - 8.4-58.8 HB3 LEU 89 - H VAL 388 far 0 99 0 - 10.0-60.8 Violated in 4 structures by 0.05 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 1.8-3.1 3161=89, 676/2.9=54...(17) Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 2 out of 11 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 1.6-3.8 2768=96, 2.1/1121=79...(19) QD2 LEU 86 + H VAL 88 OK 31 81 48 82 2.2-6.5 3049/3098=36...(8) QD2 LEU 86 - H VAL 388 far 0 81 0 - 6.8-32.9 QD1 LEU 93 - H VAL 88 far 0 73 0 - 6.9-8.7 QG1 VAL 77 - H VAL 88 far 0 99 0 - 7.3-16.1 QG2 VAL 77 - H VAL 88 far 0 71 0 - 7.6-15.2 QG2 VAL 77 - H VAL 388 far 0 71 0 - 8.3-38.6 QG1 VAL 88 - H VAL 388 far 0 100 0 - 9.2-31.3 QD1 LEU 118 - H VAL 88 far 0 81 0 - 9.7-13.0 Violated in 5 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.4-4.3 3098=61, 2.1/3093=58...(21) QD1 LEU 84 + H VAL 88 OK 89 100 95 94 3.2-5.4 2.5/3015=37, 3023/362=33...(14) QD1 LEU 65 - H VAL 88 poor 16 95 25 70 4.2-14.8 ~3140=28, 292/321=15...(10) QD2 LEU 89 - H VAL 88 far 5 100 5 - 4.8-6.7 QD1 LEU 65 - H VAL 388 far 0 95 0 - 5.8-27.3 QD1 LEU 87 - H VAL 388 far 0 100 0 - 7.6-30.5 QD2 LEU 45 - H VAL 88 far 0 97 0 - 8.9-26.6 QD2 LEU 89 - H VAL 388 far 0 100 0 - 9.5-34.3 QD2 LEU 45 - H VAL 388 far 0 97 0 - 9.9-23.1 Violated in 1 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + H VAL 88 OK 95 100 95 100 3.2-17.0 3110/3093=69...(16) QD2 LEU 62 + H VAL 88 OK 49 100 50 98 5.8-13.2 2262/2768=84...(10) QD1 LEU 73 - H VAL 388 far 5 100 5 - 4.2-29.3 HB3 ARG 44 - H VAL 388 far 5 93 5 - 5.7-51.6 HB3 ARG 44 - H VAL 88 far 5 93 5 - 5.7-24.6 ?HB3 LEU 73 - H VAL 88 far 3 39 8 - 6.4-19.2 QD2 LEU 62 - H VAL 388 far 0 100 0 - 7.3-30.1 Violated in 1 structures by 0.38 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 112 - H LEU 89 poor 20 60 33 - 3.8-6.5 HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.2-19.6 HB3 CYS 69 - H LEU 389 far 0 100 0 - 6.3-56.2 HG2 PRO 112 - H LEU 389 far 0 60 0 - 8.5-60.8 HG2 GLN 59 - H GLN 101 far 0 86 0 - 9.7-16.4 Violated in 19 structures by 1.40 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 2 out of 6 assignments used, quality = 0.93: HB VAL 88 + H LEU 89 OK 84 100 100 84 1.9-3.1 4.4=41, 2.1/3166=39...(6) QG GLU 99 + H GLN 101 OK 54 75 85 84 3.9-5.1 1613/1677=30...(9) HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.8-6.2 HB2 PRO 126 - H GLN 101 far 0 81 0 - 8.1-20.0 QB GLN 107 - H GLN 101 far 0 58 0 - 8.1-11.6 QB GLN 107 - H LEU 89 far 0 73 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 9 assignments used, quality = 0.98: HB3 LEU 89 + H LEU 89 OK 98 99 100 99 2.0-3.4 4.0=70, 3.2/3196=42...(14) HB3 LEU 65 - H LEU 89 far 15 97 15 - 4.9-18.2 HB3 LEU 62 - H LEU 89 far 0 71 0 - 5.4-13.9 HB3 LEU 65 - H LEU 389 far 0 97 0 - 5.4-56.2 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.8-7.4 HB3 LEU 89 - H LEU 389 far 0 99 0 - 8.9-63.0 HB3 LEU 86 - H LEU 389 far 0 100 0 - 9.9-60.8 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 2 out of 11 assignments used, quality = 0.45: QD1 LEU 87 + H LEU 89 OK 28 63 80 56 4.0-6.1 4.9/366=26, 3098/401=23...(5) QD1 LEU 65 + H LEU 89 OK 24 93 35 73 3.8-14.3 3776/3813=28...(8) QD1 LEU 84 - H LEU 89 far 5 63 8 - 4.4-7.1 QD1 LEU 65 - H LEU 389 far 2 93 3 - 5.0-29.2 HG LEU 73 - H LEU 89 far 0 73 0 - 7.1-20.1 HG LEU 73 - H LEU 389 far 0 73 0 - 8.4-57.5 QD1 LEU 84 - H LEU 389 far 0 63 0 - 8.8-32.7 QD1 LEU 87 - H LEU 389 far 0 63 0 - 8.9-32.3 QD1 LEU 65 - H GLN 101 far 0 77 0 - 9.5-16.1 Violated in 20 structures by 0.56 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 2 out of 10 assignments used, quality = 0.98: QD2 LEU 62 + H LEU 89 OK 95 100 95 100 4.3-12.3 2262/4.2=80, 3177/3.0=74...(14) QD1 LEU 73 + H LEU 89 OK 57 100 63 91 5.2-15.6 1103/366=54, 1124/401=40...(6) QD1 LEU 73 - H LEU 389 far 3 100 3 - 6.2-31.0 QD2 LEU 62 - H LEU 389 far 2 100 3 - 5.9-31.9 HB3 ARG 44 - H LEU 389 far 0 93 0 - 7.7-53.6 QD2 LEU 62 - H GLN 101 far 0 86 0 - 8.1-15.6 HB3 ARG 44 - H LEU 89 far 0 93 0 - 8.6-23.6 QD2 LEU 62 - H GLN 401 far 0 86 0 - 9.8-31.4 Violated in 6 structures by 0.43 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 8 assignments used, quality = 0.99: HB2 GLN 101 + H GLN 101 OK 97 99 100 98 2.1-3.6 1.8/1135=45, 3535=44...(21) HG3 GLN 101 + H GLN 101 OK 79 97 83 99 2.2-4.6 1.8/4109=44, 4105=38...(24) HB3 PRO 97 - H GLN 101 poor 20 60 33 - 4.0-5.4 QB GLU 99 - H GLN 101 far 0 87 0 - 5.2-5.8 HB3 PRO 58 - H GLN 101 far 0 97 0 - 7.3-12.0 QB PRO 75 - H LEU 89 far 0 56 0 - 7.6-15.6 QG PRO 126 - H GLN 101 far 0 100 0 - 8.5-16.7 QB PRO 75 - H LEU 389 far 0 56 0 - 8.9-45.5 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 2 out of 19 assignments used, quality = 0.78: HB3 GLN 101 + H GLN 101 OK 69 71 100 97 2.2-3.6 4.1=44, 1.8/3535=43...(18) HB VAL 104 + H GLN 101 OK 28 97 38 76 3.6-5.7 3598/2.9=32...(10) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.8-7.0 HB2 LEU 65 - H LEU 89 far 0 46 0 - 4.8-17.1 HG LEU 93 - H GLN 101 far 0 81 0 - 5.3-9.2 HG LEU 93 - H LEU 89 far 0 64 0 - 5.7-9.3 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.7-6.6 QG PRO 75 - H LEU 89 far 0 81 0 - 6.2-14.1 HB2 LEU 65 - H LEU 389 far 0 46 0 - 6.6-55.6 QB ARG 70 - H LEU 89 far 0 87 0 - 6.9-14.2 HB2 PRO 109 - H LEU 89 far 0 75 0 - 7.2-10.7 QB ARG 123 - H GLN 101 far 0 100 0 - 7.3-9.1 QB ARG 70 - H LEU 389 far 0 87 0 - 7.9-39.4 QB GLN 82 - H LEU 389 far 0 60 0 - 7.9-49.6 QB GLN 82 - H LEU 89 far 0 60 0 - 8.0-10.2 QB GLU 76 - H LEU 89 far 0 75 0 - 8.8-18.0 QG PRO 75 - H LEU 389 far 0 81 0 - 9.2-43.9 HB3 PRO 126 - H GLN 101 far 0 99 0 - 9.3-19.5 HB2 PRO 109 - H GLN 101 far 0 92 0 - 9.8-13.3 Violated in 7 structures by 0.08 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 2 out of 11 assignments used, quality = 0.99: HB ILE 100 + H GLN 101 OK 98 100 100 98 2.1-4.1 3494=59, 2.1/1677=45...(15) HG3 PRO 112 + H LEU 89 OK 33 86 45 86 2.6-6.6 1.8/3811=31, 3777/4.2=31...(8) HG LEU 84 - H LEU 89 far 4 87 5 - 3.2-8.2 HG2 ARG 103 - H GLN 101 far 2 90 3 - 4.5-7.6 HG LEU 87 - H LEU 89 far 0 84 0 - 5.0-7.8 HG LEU 86 - H LEU 89 far 0 81 0 - 5.6-8.2 HG2 ARG 123 - H GLN 101 far 0 100 0 - 5.8-9.0 HG2 GLN 91 - H LEU 89 far 0 64 0 - 7.0-7.9 HG LEU 86 - H LEU 389 far 0 81 0 - 8.2-60.1 HG3 PRO 112 - H LEU 389 far 0 86 0 - 8.4-59.7 HG LEU 84 - H LEU 389 far 0 87 0 - 9.3-61.5 Violated in 12 structures by 0.29 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 9 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 99 100 100 100 1.6-4.9 3493=57, 3.0/3494=55...(18) HB2 LEU 96 + H GLN 101 OK 54 63 88 99 2.3-5.5 4096/4109=45...(17) QG ARG 66 - H LEU 89 far 0 68 0 - 5.4-13.0 HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.7-8.3 QG ARG 66 - H LEU 389 far 0 68 0 - 5.8-40.2 QB ALA 63 - H LEU 89 far 0 60 0 - 9.3-13.4 HB2 LEU 96 - H LEU 89 far 0 49 0 - 9.7-12.1 Violated in 6 structures by 0.15 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.92: QG2 VAL 88 + H LEU 89 OK 83 83 100 99 3.3-4.0 4.2=82, 676/3.6=60...(11) QG1 VAL 119 + H GLN 101 OK 54 65 100 82 3.2-5.0 1610/1677=54...(4) QG1 VAL 119 - H LEU 89 far 0 51 0 - 8.5-10.6 QG2 VAL 88 - H LEU 389 far 0 83 0 - 9.2-31.5 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 6 out of 20 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 98 98 100 99 1.4-3.2 1677=52, 2.1/3494=49...(25) QD1 ILE 100 + H GLN 101 OK 95 97 100 98 1.0-3.9 3.2/3494=38, 2732/3.6=37...(20) QQG VAL 104 + H GLN 101 OK 80 85 100 94 3.1-4.4 3591/1140=27...(21) QG1 VAL 88 + H LEU 89 OK 67 74 100 91 1.5-3.4 4.2=46, 2.1/1138=29...(10) HB3 LEU 96 + H GLN 101 OK 42 60 73 96 2.1-5.6 3.2/1140=31, ~3509=24...(21) QD1 LEU 122 + H GLN 101 OK 26 78 70 48 3.7-5.1 4005/3.6=15, 4013/3493=8...(9) QD2 LEU 122 - H GLN 101 far 13 76 18 - 4.3-7.0 QD2 LEU 86 - H LEU 89 far 4 87 5 - 4.5-7.6 QD2 LEU 118 - H GLN 101 far 0 73 0 - 5.6-10.0 QG1 VAL 77 - H LEU 89 far 0 80 0 - 6.0-16.6 QQG VAL 104 - H LEU 89 far 0 68 0 - 6.7-9.2 QG2 VAL 77 - H LEU 389 far 0 86 0 - 6.9-40.4 QG1 VAL 88 - H LEU 389 far 0 74 0 - 7.5-33.1 QG2 VAL 77 - H LEU 89 far 0 86 0 - 7.7-14.5 QD2 LEU 86 - H LEU 389 far 0 87 0 - 8.4-34.7 QG1 VAL 77 - H LEU 389 far 0 80 0 - 8.7-40.3 QD2 LEU 118 - H LEU 89 far 0 58 0 - 9.3-11.7 HB3 LEU 96 - H LEU 89 far 0 46 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 2.7-4.0 3331/2.9=77...(28) QD1 LEU 96 - H LEU 89 far 0 87 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 1.5-4.3 2.1/1140=89...(26) QD2 LEU 96 - H LEU 89 far 0 75 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 108 - H GLU 90 far 0 100 0 - 7.1-18.5 HA CYS 69 - H GLU 90 far 0 68 0 - 8.6-23.6 HA CYS 69 - H GLU 390 far 0 68 0 - 9.9-53.4 Violated in 20 structures by 4.16 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.94: QB GLU 90 + H GLU 90 OK 94 100 100 94 2.0-2.3 3.4=85, 1157/403=36...(5) QG GLN 82 - H GLU 390 far 0 63 0 - 5.0-49.9 HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.8-13.9 QG GLN 82 - H GLU 90 far 0 63 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.94: HB2 LEU 89 + H GLU 90 OK 94 100 100 94 2.4-4.0 1.8/1146=58, 3.0/1145=45...(6) HG3 GLU 85 - H GLU 90 far 15 98 15 - 4.2-8.1 HG3 GLU 85 - H GLU 390 far 0 98 0 - 7.4-64.2 HG3 GLU 114 - H GLU 90 far 0 100 0 - 9.6-12.7 HG2 PRO 40 - H GLU 90 far 0 100 0 - 9.7-29.0 Violated in 15 structures by 0.23 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 8 assignments used, quality = 0.95: HG LEU 89 + H GLU 90 OK 95 97 100 97 1.6-5.1 3.0/1144=67, 3.0/1146=58...(7) QD LYS 80 - H GLU 390 far 2 83 3 - 5.4-46.4 HG3 PRO 109 - H GLU 90 far 0 65 0 - 5.9-11.3 HB2 ARG 78 - H GLU 390 far 0 85 0 - 5.9-65.0 QD LYS 80 - H GLU 90 far 0 83 0 - 6.4-16.3 HB3 ARG 108 - H GLU 90 far 0 96 0 - 7.7-16.9 HB2 ARG 78 - H GLU 90 far 0 85 0 - 9.7-18.9 Violated in 16 structures by 0.41 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.2-4.0 1.8/1144=87, 4.6=63...(9) HB3 LEU 86 - H GLU 90 far 5 100 5 - 3.9-6.9 HB3 LEU 65 - H GLU 90 far 0 97 0 - 6.3-20.7 HB3 LEU 65 - H GLU 390 far 0 97 0 - 6.4-55.7 HB3 LEU 62 - H GLU 90 far 0 71 0 - 7.8-16.1 HB3 LEU 86 - H GLU 390 far 0 100 0 - 9.5-60.2 Violated in 1 structures by 0.01 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 11 63 18 - 4.7-16.1 QD2 LEU 93 - H GLU 90 far 9 90 10 - 5.0-7.3 QD1 LEU 65 - H GLU 390 far 0 63 0 - 6.4-28.7 HG LEU 73 - H GLU 390 far 0 97 0 - 6.9-57.1 HG LEU 73 - H GLU 90 far 0 97 0 - 8.1-22.2 Violated in 20 structures by 1.65 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.26: QD1 LEU 93 + H GLU 90 OK 26 89 90 32 4.2-6.0 ~3277=15, 3.2/3280=12 HG LEU 65 - H GLU 90 far 2 68 3 - 5.7-20.5 HG LEU 65 - H GLU 390 far 0 68 0 - 6.8-53.1 QD1 LEU 118 - H GLU 90 far 0 83 0 - 7.7-10.9 Violated in 19 structures by 0.66 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 5 assignments used, quality = 0.97: QD PHE 92 + H GLN 91 OK 97 100 98 99 5.5-6.2 2.7/1158=79, 4.6/413=63...(8) H LEU 96 - H GLN 91 far 0 85 0 - 7.0-8.4 H PHE 50 - H GLN 391 far 0 81 0 - 7.1-46.9 H PHE 50 - H GLN 91 far 0 81 0 - 7.5-27.3 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.8-10.3 Violated in 20 structures by 1.21 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.78: HZ PHE 47 + H GLN 91 OK 78 87 90 100 3.2-23.7 85=73, 87/3.0=51...(14) HZ PHE 47 - H GLN 391 far 4 87 5 - 4.4-53.2 H LEU 86 - H GLN 91 far 0 99 0 - 6.5-7.8 HD1 TRP 72 - H GLN 391 far 0 81 0 - 7.3-53.2 HD1 TRP 72 - H GLN 91 far 0 81 0 - 9.9-24.2 Violated in 3 structures by 1.06 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.8-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 5.1-5.3 HA PRO 112 - H GLN 91 far 0 100 0 - 5.8-7.7 HB3 SER 111 - H GLN 91 far 0 97 0 - 7.5-10.8 HA GLN 105 - H GLN 91 far 0 98 0 - 8.3-12.8 HB3 SER 79 - H GLN 391 far 0 93 0 - 9.1-66.4 HB3 SER 111 - H GLN 391 far 0 97 0 - 9.5-61.3 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 - H GLN 91 far 5 93 5 - 4.4-7.4 Violated in 20 structures by 2.30 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 65 + H GLN 91 OK 95 100 95 100 3.1-17.7 1171/413=61, 3217/3.4=55...(14) QD2 LEU 65 - H GLN 391 far 5 100 5 - 3.0-26.9 HG2 ARG 44 - H GLN 91 far 2 98 3 - 5.0-28.9 Violated in 3 structures by 0.67 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 3 out of 7 assignments used, quality = 0.91: QD1 LEU 65 + H GLN 91 OK 69 99 70 99 3.2-15.4 2.1/1153=56, 2401/413=51...(13) QD2 LEU 89 + H GLN 91 OK 62 98 90 70 4.0-6.3 3185/1158=38...(4) QD1 LEU 87 + H GLN 91 OK 21 99 48 45 3.5-6.4 292/85=20, 3098/368=15...(6) QD1 LEU 65 - H GLN 391 far 2 99 3 - 5.1-26.8 QD1 LEU 84 - H GLN 91 far 0 99 0 - 6.8-9.0 QD2 LEU 45 - H GLN 91 far 0 89 0 - 8.8-27.8 QD1 LEU 87 - H GLN 391 far 0 99 0 - 9.1-30.0 Violated in 14 structures by 0.25 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.81: HG3 GLN 91 + H GLN 91 OK 81 95 100 86 4.1-4.7 5.2=54, 295/85=40...(4) HB3 LEU 62 - H GLN 91 far 0 78 0 - 7.1-14.9 Violated in 20 structures by 0.28 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 89 - H GLN 91 far 5 100 5 - 4.3-6.9 QB LEU 84 - H GLN 91 far 0 65 0 - 6.2-7.9 QD LYS 80 - H GLN 391 far 0 95 0 - 6.8-44.4 HG3 PRO 109 - H GLN 91 far 0 83 0 - 7.9-12.2 HB2 ARG 78 - H GLN 391 far 0 68 0 - 8.6-62.7 QD LYS 80 - H GLN 91 far 0 95 0 - 8.7-17.5 HB2 LEU 62 - H GLN 91 far 0 73 0 - 8.9-15.4 HB2 LEU 62 - H GLN 391 far 0 73 0 - 9.3-55.2 Violated in 20 structures by 2.11 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.86: QB GLU 90 + H GLN 91 OK 86 98 100 88 2.6-3.2 4.0=64, 1143/403=45...(6) HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.0-21.9 HB3 CYS 69 - H GLN 391 far 0 63 0 - 6.8-53.4 HG3 GLN 64 - H GLN 91 far 0 100 0 - 9.4-20.3 HG2 GLU 113 - H GLN 91 far 0 92 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.85: HB2 PHE 92 + H GLN 91 OK 85 95 100 90 4.3-4.7 4.0/413=58, 2.7/1149=53...(8) HA CYS 69 - H GLN 91 far 0 100 0 - 7.7-23.6 HD2 ARG 66 - H GLN 91 far 0 68 0 - 8.4-15.1 HD3 ARG 108 - H GLN 91 far 0 57 0 - 9.5-19.9 HA CYS 69 - H GLN 391 far 0 100 0 - 9.5-51.1 Violated in 20 structures by 0.31 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 11 assignments used, quality = 0.97: QG1 VAL 88 + H GLN 91 OK 97 100 100 97 4.1-4.9 2.1/1160=72, 3.2/3155=42...(8) QD1 LEU 93 - H GLN 91 poor 7 73 40 25 4.7-6.3 3296/1149=15, 1169/413=11 QD2 LEU 86 - H GLN 91 far 0 81 0 - 5.5-8.2 QG2 VAL 77 - H GLN 391 far 0 71 0 - 7.8-38.1 HB3 LEU 96 - H GLN 91 far 0 98 0 - 8.3-10.7 QD1 LEU 118 - H GLN 91 far 0 81 0 - 8.5-11.3 QD2 LEU 86 - H GLN 391 far 0 81 0 - 8.8-32.3 QG1 VAL 77 - H GLN 91 far 0 99 0 - 9.2-18.4 QG1 VAL 77 - H GLN 391 far 0 99 0 - 9.4-37.9 QG2 VAL 77 - H GLN 91 far 0 71 0 - 9.9-16.4 QG2 ILE 100 - H GLN 91 far 0 97 0 - 9.9-13.5 Violated in 20 structures by 0.49 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 88 + H GLN 91 OK 83 97 95 91 4.8-5.5 2.1/1159=65, 3.2/3155=42...(7) QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.5-9.8 Violated in 20 structures by 1.21 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.1 3.5=100 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 7.5-17.5 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 9.0-17.5 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 2.3-4.3 1719=98, 3.0/446=53...(7) QG ARG 48 + HE22 GLN 91 OK 79 100 93 85 2.2-30.0 3.4/1995=43, ~414=39...(4) QG ARG 48 - HE22 GLN 391 far 5 100 5 - 3.3-26.9 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.3-31.5 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 8.4-35.9 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 9.0-25.5 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 9.1-18.3 QG ARG 66 - HE22 GLN 391 far 0 63 0 - 9.3-32.8 QG ARG 46 - HE22 GLN 391 far 0 63 0 - 9.4-22.1 QB ALA 43 - HE22 GLN 391 far 0 97 0 - 9.8-18.6 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 4 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.2-4.1 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 6.4-11.3 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 8.7-14.1 HG LEU 86 - HE22 GLN 91 far 0 71 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 4.98 A): 1 out of 6 assignments used, quality = 0.94: QB GLU 90 + H PHE 92 OK 94 100 100 94 4.9-5.5 1157/413=81, 1143/406=60...(4) HG3 GLN 64 - H PHE 92 far 0 98 0 - 7.7-17.9 HG2 GLU 113 - H PHE 92 far 0 99 0 - 8.2-13.1 QG GLN 82 - H PHE 392 far 0 63 0 - 8.9-47.0 HG2 GLU 113 - H PHE 392 far 0 99 0 - 8.9-57.4 HG3 GLN 64 - H PHE 392 far 0 98 0 - 9.1-48.5 Violated in 19 structures by 0.21 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.93: HB VAL 88 + H PHE 92 OK 93 100 95 97 3.9-6.6 2.1/2769=83, 3.0/3158=63 HB2 LEU 87 - H PHE 92 poor 13 100 50 26 5.5-7.7 356/3158=26 Violated in 17 structures by 0.46 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 2 out of 9 assignments used, quality = 0.80: HB3 PRO 112 + H PHE 92 OK 72 98 88 83 2.7-6.0 3796/2769=44...(6) QB ALA 61 + H PHE 92 OK 30 99 33 94 4.5-13.2 1598/2401=53...(8) HG LEU 96 - H PHE 92 far 0 71 0 - 6.1-9.2 QB ALA 61 - H PHE 392 far 0 99 0 - 7.3-24.8 HB2 LYS 80 - H PHE 392 far 0 68 0 - 8.8-60.8 HB3 GLU 113 - H PHE 392 far 0 85 0 - 9.1-60.0 HB3 PRO 109 - H PHE 92 far 0 95 0 - 9.2-11.5 HB2 LYS 80 - H PHE 92 far 0 68 0 - 9.3-19.1 HB3 GLU 113 - H PHE 92 far 0 85 0 - 9.5-12.8 Violated in 18 structures by 0.64 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 89 - H PHE 92 far 2 89 3 - 5.5-7.7 HB3 LEU 87 - H PHE 92 far 0 71 0 - 5.6-8.1 QD LYS 80 - H PHE 392 far 0 65 0 - 8.1-43.7 QD LYS 80 - H PHE 92 far 0 65 0 - 9.3-18.9 HB2 ARG 78 - H PHE 392 far 0 96 0 - 9.8-61.9 Violated in 20 structures by 1.93 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.94: HB3 LEU 65 + H PHE 92 OK 83 90 93 99 3.6-19.0 3.2/2401=69, 3.2/1171=64...(10) HB3 LEU 89 + H PHE 92 OK 64 100 78 82 5.4-6.4 3.0/2935=56, 1146/406=45 HB3 LEU 65 - H PHE 392 far 5 90 5 - 3.2-52.7 HB3 LEU 62 - H PHE 92 far 4 85 5 - 5.5-12.6 HB3 LEU 86 - H PHE 92 far 0 100 0 - 7.8-10.3 HB3 LEU 62 - H PHE 392 far 0 85 0 - 8.2-54.6 Violated in 4 structures by 0.15 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 2 out of 9 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 99 100 100 100 3.1-5.1 2769=72, 1159/413=57...(10) QD1 LEU 93 + H PHE 92 OK 30 73 48 87 4.2-6.4 766/421=51, 1179/430=43...(6) HB3 LEU 96 - H PHE 92 far 0 98 0 - 6.3-9.1 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.5-10.1 QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.2-10.5 QG2 ILE 100 - H PHE 92 far 0 97 0 - 8.7-12.0 QG2 VAL 77 - H PHE 392 far 0 71 0 - 9.2-37.4 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.7-11.8 QG1 VAL 77 - H PHE 92 far 0 99 0 - 9.9-19.5 Violated in 3 structures by 0.05 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 65 + H PHE 92 OK 94 99 95 100 1.7-13.7 2401=71, 3230/2.9=61...(20) QD2 LEU 89 + H PHE 92 OK 48 76 75 84 4.1-6.4 3185/429=31, 4.1/2935=29...(9) QD1 LEU 65 - H PHE 392 far 5 99 5 - 3.3-26.3 QD1 LEU 87 - H PHE 92 far 4 81 5 - 4.2-8.0 QD1 LEU 84 - H PHE 92 far 0 81 0 - 7.4-9.5 Violated in 4 structures by 0.10 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 65 + H PHE 92 OK 95 100 95 100 1.9-16.1 2.1/2401=81, 3229/2.9=66...(19) QD2 LEU 65 - H PHE 392 far 5 100 5 - 1.6-26.2 HG2 ARG 44 - H PHE 92 far 0 100 0 - 6.6-27.5 Violated in 1 structures by 0.58 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 62 + H PHE 92 OK 95 100 95 100 3.7-12.1 2317=98, 2361/2401=67...(20) QD2 LEU 62 - H PHE 392 far 5 100 5 - 4.3-28.8 QD1 LEU 73 - H PHE 92 far 0 99 0 - 7.9-17.4 HB3 ARG 44 - H PHE 92 far 0 99 0 - 8.0-24.5 QD1 LEU 73 - H PHE 392 far 0 99 0 - 9.1-27.9 HB3 ARG 44 - H PHE 392 far 0 99 0 - 9.3-49.9 Violated in 1 structures by 0.36 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.94: QD2 LEU 62 + H LEU 93 OK 94 100 95 100 4.0-11.8 2317/421=63, 3238/444=61...(14) QD2 LEU 62 - H LEU 393 far 5 100 5 - 4.2-30.3 HB3 ARG 44 - H LEU 93 far 0 93 0 - 8.5-23.0 QD1 LEU 73 - H LEU 93 far 0 100 0 - 9.5-16.1 Violated in 3 structures by 0.36 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.32: HG2 GLN 101 + H GLY 94 OK 32 73 53 82 4.8-7.8 3.5/433=41, 3324/1181=33...(7) HB VAL 88 - H GLY 94 far 0 65 0 - 7.0-9.7 HB2 LEU 87 - H GLY 94 far 0 76 0 - 7.9-10.3 Violated in 17 structures by 1.48 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 1 out of 8 assignments used, quality = 0.44: HB2 LEU 89 + H LEU 93 OK 44 100 95 46 4.3-6.3 3.2/3197=27, 3.2/3195=15...(4) HG3 GLU 85 - H LEU 93 far 0 98 0 - 6.5-10.4 HB VAL 119 - H LEU 93 far 0 100 0 - 8.6-9.7 HG3 GLU 114 - H LEU 93 far 0 100 0 - 8.7-12.4 HB2 GLN 64 - H LEU 93 far 0 92 0 - 9.3-18.4 HB2 GLN 64 - H LEU 393 far 0 92 0 - 9.6-49.0 HG2 PRO 97 - H LEU 93 far 0 90 0 - 9.8-11.1 HG2 PRO 58 - H LEU 93 far 0 99 0 - 10.0-11.0 Violated in 20 structures by 0.93 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.7-3.4 1.8/1178=64, 4.5=53...(12) HB3 GLN 101 - H GLY 94 far 2 100 3 - 4.2-8.5 HB2 LEU 65 - H GLY 94 far 0 100 0 - 7.0-18.8 HB2 LEU 65 - H GLY 394 far 0 100 0 - 7.9-52.3 HB VAL 104 - H GLY 94 far 0 87 0 - 8.2-10.2 HB3 GLU 81 - H GLY 394 far 0 99 0 - 9.6-62.7 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 7 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.8-4.5 1725=98, 3.0/423=81...(14) QG ARG 48 - H GLY 94 far 2 96 3 - 5.4-27.1 HG2 LYS 80 - H GLY 394 far 0 90 0 - 7.5-60.9 QG ARG 48 - H GLY 394 far 0 96 0 - 8.4-30.8 QG ARG 66 - H GLY 394 far 0 92 0 - 8.9-37.5 HG12 ILE 100 - H GLY 94 far 0 60 0 - 9.1-11.7 QG ARG 66 - H GLY 94 far 0 92 0 - 9.6-14.5 Violated in 6 structures by 0.02 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.4-4.2 1.8/1176=84, 3283=76...(10) HB3 LEU 89 - H GLY 94 far 2 65 3 - 5.0-8.0 HB3 LEU 65 - H GLY 394 far 0 97 0 - 6.9-53.0 HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.7-20.3 HB3 LEU 86 - H GLY 94 far 0 78 0 - 8.2-12.5 Violated in 1 structures by 0.01 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 4.0-4.8 3.2/1176=68, 2.1/1180=66...(15) HB3 LEU 96 - H GLY 94 far 17 100 18 - 4.5-7.1 QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.0-8.1 QG2 ILE 100 - H GLY 94 far 0 87 0 - 6.7-10.4 QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.2-9.6 QD2 LEU 86 - H GLY 94 far 0 63 0 - 8.6-11.6 QD2 LEU 118 - H GLY 94 far 0 100 0 - 8.9-11.7 QG1 VAL 77 - H GLY 394 far 0 92 0 - 9.6-37.4 Violated in 18 structures by 0.42 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 3.5-4.7 2.1/1179=74, 3292=72...(18) QD1 LEU 89 - H GLY 94 poor 8 81 28 35 4.6-8.0 3195/4.7=12, 396/1176=12...(6) Violated in 19 structures by 0.23 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLY 94 OK 99 99 100 100 4.0-5.1 3332/3.6=81...(16) Violated in 8 structures by 0.09 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 64 - H LEU 96 far 0 99 0 - 10.0-18.2 Violated in 20 structures by 7.33 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.95: HG2 GLN 101 + H LEU 96 OK 95 100 95 100 3.5-6.8 4096/1186=74...(14) QG GLN 105 - H LEU 96 far 0 60 0 - 6.5-10.3 HB2 PRO 58 - H LEU 96 far 0 78 0 - 7.1-9.8 HB2 PRO 98 - H LEU 96 far 0 63 0 - 7.9-9.9 Violated in 13 structures by 0.56 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.77: HG3 GLN 101 + H LEU 96 OK 52 76 70 99 3.8-6.7 1.8/1183=69, 4.2/462=44...(14) HB2 GLN 101 + H LEU 96 OK 52 65 80 98 3.0-6.2 3.0/1183=57, 3.0/462=55...(13) HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.9-7.6 QB GLU 54 - H LEU 96 far 0 96 0 - 8.9-16.8 QB GLU 99 - H LEU 96 far 0 90 0 - 9.4-10.4 QB GLU 54 - H LEU 396 far 0 96 0 - 9.9-39.7 Violated in 4 structures by 0.04 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: HG LEU 96 + H LEU 96 OK 99 100 100 99 1.7-4.6 2.1/1188=56, 2.1/1189=55...(11) QB ALA 61 - H LEU 96 far 0 81 0 - 5.2-14.3 QB ALA 61 - H LEU 396 far 0 81 0 - 7.4-24.0 Violated in 5 structures by 0.25 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.62: HB2 LEU 96 + H LEU 96 OK 62 63 100 100 2.1-3.6 1.8/1187=64, 4.1=61...(16) HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.9-8.7 Violated in 5 structures by 0.02 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.2-3.6 1.8/1186=81, 4.1=78...(17) QD1 ILE 100 - H LEU 96 far 11 73 15 - 4.5-7.3 QG2 ILE 100 - H LEU 96 far 2 100 3 - 4.1-7.4 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.7-10.2 QD2 LEU 118 - H LEU 96 far 0 97 0 - 8.1-11.7 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 2.8-4.1 2.1/1185=78, 2.1/1189=69...(23) Violated in 10 structures by 0.07 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 3.3-4.2 2.1/1185=79, 2.1/1188=70...(20) Violated in 12 structures by 0.15 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.74: HA PRO 97 + H GLU 99 OK 74 87 100 85 3.8-4.6 3.8/3444=35, 2.3/1191=34...(7) Violated in 5 structures by 0.09 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.99: QB GLU 99 + H GLU 99 OK 95 98 100 97 2.0-2.7 3.4=85, 2.1/1192=49...(7) HB3 PRO 97 + H GLU 99 OK 70 100 100 70 2.3-4.2 2.3/1190=42, 4.2/3444=18...(8) HG3 GLN 101 - H GLU 99 poor 12 90 30 46 4.3-7.4 4105/453=21, 4094/3.6=15...(7) HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.8-7.1 QB GLU 54 - H GLU 99 far 0 85 0 - 7.3-20.6 HB2 GLU 125 - H GLU 99 far 0 78 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 96 1.9-3.6 4.3=76, 1411/2.9=47...(6) HG2 GLN 101 - H GLU 99 far 5 97 5 - 4.5-7.5 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 2 out of 7 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 3.2-5.9 4.1/224=77, 1613/4.3=68...(13) QD1 ILE 100 + H GLU 99 OK 94 97 100 97 2.8-6.1 4.4/224=72, 3489/453=55...(10) HB3 LEU 96 - H GLU 99 poor 14 60 55 42 5.9-9.0 4.6/465=18, 3449/3.6=15...(7) QQG VAL 104 - H GLU 99 poor 12 85 35 41 6.3-7.3 3583/224=29, 1139/453=14 QD1 LEU 122 - H GLU 99 poor 9 78 38 30 6.1-7.7 3994/224=26, 1139/453=5 QD2 LEU 122 - H GLU 99 lone 4 76 55 10 5.5-8.5 3078/224=9 QD2 LEU 118 - H GLU 99 far 0 73 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.2-3.5 3.5=77, 1203/1.7=62...(17) QG GLN 105 - HE21 GLN 101 far 6 60 10 - 3.3-8.8 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 5.2-9.3 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 8.3-11.3 HG2 GLU 114 - HE21 GLN 101 far 0 85 0 - 9.8-16.4 Violated in 3 structures by 0.02 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: QB GLU 90 - HE21 GLN 101 far 0 60 0 - 8.8-10.2 Violated in 20 structures by 5.10 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 101 + HE21 GLN 101 OK 98 99 100 99 1.5-4.6 437/1194=56, 1.8/1197=52...(16) HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 2.2-3.5 3.5=88, 1.8/1194=75...(17) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.1-8.0 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 8.2-9.2 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 8.3-11.8 QB PRO 75 - HE21 GLN 401 far 0 71 0 - 9.4-41.9 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 8 assignments used, quality = 0.87: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 1.7-4.3 3.0/1194=67, 4.4=63...(16) HG LEU 93 - HE21 GLN 101 poor 14 63 33 69 2.6-7.1 3.0/1199=38, 2.1/3291=18...(6) HB VAL 104 - HE21 GLN 101 far 10 100 10 - 3.3-7.9 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 6.3-8.6 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 6.8-10.6 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 7.5-13.5 QB GLU 76 - HE21 GLN 401 far 0 78 0 - 8.5-43.1 QG PRO 75 - HE21 GLN 401 far 0 87 0 - 8.9-41.0 Violated in 5 structures by 0.12 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.96: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 1.6-4.6 1206/1.7=69...(17) HG12 ILE 100 + HE21 GLN 101 OK 39 85 50 93 4.5-8.4 3493/481=36...(11) HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.1-12.8 Violated in 2 structures by 0.01 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.59: HB3 LEU 93 + HE21 GLN 101 OK 59 71 100 83 3.4-5.8 3.0/455=36, 3.2/3291=30...(9) QB ALA 115 - HE21 GLN 101 far 12 97 13 - 5.3-8.3 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 9.0-17.5 Violated in 8 structures by 0.16 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 4 out of 7 assignments used, quality = 0.97: HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 1.6-4.4 1.8/1198=54, 1208/1.7=52...(19) QQG VAL 104 + HE21 GLN 101 OK 59 68 98 89 1.9-5.3 3504/1194=37...(10) QD1 ILE 100 + HE21 GLN 101 OK 53 87 65 93 3.9-7.0 3472/1202=37...(11) QG2 ILE 100 + HE21 GLN 101 OK 32 100 33 98 3.9-6.8 1609/1201=54...(16) QD1 LEU 122 - HE21 GLN 101 far 8 60 13 - 5.2-8.6 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 7.5-11.6 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 1.8-3.7 1209/1.7=69, 2.1/1202=68...(26) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 3.1-4.5 2.1/1201=85, ~1209=60...(22) Violated in 0 structures by 0.00 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.4-4.1 3.5=98, 1194/1.7=79...(12) QG GLN 105 - HE22 GLN 101 far 11 76 15 - 1.9-9.3 HB2 PRO 98 - HE22 GLN 101 far 6 78 8 - 4.5-10.4 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 8.6-12.4 HG2 GLU 114 - HE22 GLN 101 far 0 95 0 - 9.7-17.8 Violated in 18 structures by 0.22 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.5-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 94 95 100 100 3.2-5.1 4.4=60, 3.0/1203=60...(13) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.7-9.4 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.4-10.6 HB2 GLU 41 - HE22 GLN 101 far 0 99 0 - 9.7-32.9 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.2-4.8 4.4=95, 3.0/1203=76...(14) HB2 LEU 93 - HE22 GLN 101 far 17 100 18 - 3.4-6.9 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 8.5-13.3 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 8.7-12.2 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 9.1-13.4 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 9.9-13.8 Violated in 8 structures by 0.16 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 2.3-5.8 4096/1203=71...(16) HG12 ILE 100 - HE22 GLN 101 far 5 96 5 - 6.0-9.9 Violated in 6 structures by 0.32 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 - HE22 GLN 101 far 15 100 15 - 5.1-9.4 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 10.0-18.7 Violated in 18 structures by 2.58 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 1 out of 8 assignments used, quality = 0.90: HB3 LEU 96 + HE22 GLN 101 OK 90 90 100 100 3.0-6.1 1.8/1206=86, 3.2/1209=59...(19) QD1 ILE 100 - HE22 GLN 101 poor 17 73 28 86 5.3-8.1 2725/4.4=32, 3489/482=32...(9) QG2 ILE 100 - HE22 GLN 101 far 5 100 5 - 5.0-7.7 QD1 LEU 118 - HE22 GLN 101 far 3 63 5 - 5.9-10.7 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 8.3-11.8 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 8.5-12.8 QG2 VAL 77 - HE22 GLN 401 far 0 87 0 - 9.5-36.4 QG1 VAL 77 - HE22 GLN 401 far 0 100 0 - 10.0-36.8 Violated in 7 structures by 0.23 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 2.1-5.1 1201/1.7=89, 3.2/1206=77...(18) Violated in 0 structures by 0.00 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 102 + H ALA 102 OK 94 97 100 97 2.0-2.2 1795=91, 1793/457=24...(10) HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 4 out of 5 assignments used, quality = 0.99: QQG VAL 104 + H ALA 102 OK 92 96 100 96 3.6-5.1 1586/2.9=54...(14) QG2 ILE 100 + H ALA 102 OK 85 90 100 94 3.7-5.3 4.3/467=47, 1609/1212=36...(13) QD1 LEU 122 + H ALA 102 OK 30 92 75 44 4.5-5.9 3994/4.5=18...(5) QD1 ILE 100 + H ALA 102 OK 22 100 25 88 2.8-6.2 3489/467=45...(9) QD2 LEU 122 - H ALA 102 far 16 90 18 - 5.1-7.3 Violated in 1 structures by 0.01 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H ALA 102 OK 93 93 100 100 4.3-5.5 3331/3.6=78...(11) Violated in 12 structures by 0.11 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 97 100 100 97 2.0-4.0 1.8/1214=64, 3533=49...(17) HG3 GLN 101 + H ALA 102 OK 96 100 98 98 1.8-4.3 3.0/1214=47, 3.0/3533=36...(18) QB GLU 99 - H ALA 102 far 0 97 0 - 5.5-6.2 HB3 PRO 97 - H ALA 102 far 0 78 0 - 5.8-7.5 QG PRO 126 - H ALA 102 far 0 97 0 - 7.7-18.0 Violated in 5 structures by 0.04 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.95: HB3 GLN 101 + H ALA 102 OK 95 97 100 98 2.0-4.0 3530=53, 1.8/3533=52...(16) HB VAL 104 - H ALA 102 far 11 71 15 - 4.7-6.7 HB3 ARG 103 - H ALA 102 far 7 73 10 - 4.3-6.5 HG LEU 122 - H ALA 102 far 0 99 0 - 7.5-9.5 HB2 LEU 93 - H ALA 102 far 0 97 0 - 7.7-10.1 HG LEU 118 - H ALA 102 far 0 99 0 - 9.7-11.9 Violated in 6 structures by 0.15 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 2 out of 7 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 97 98 100 99 2.0-3.7 2.1/1216=78, 3605=58...(13) HG2 GLN 101 + H GLN 105 OK 32 89 48 76 3.8-6.6 3596/3.7=23, 4.2/516=22...(10) HG2 GLU 76 - H GLN 405 far 0 100 0 - 8.5-71.1 HG2 GLU 114 - H GLN 105 far 0 100 0 - 8.5-14.1 HG2 GLU 85 - H GLN 105 far 0 100 0 - 9.2-16.2 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.3-10.9 HB2 PRO 58 - H GLN 105 far 0 100 0 - 9.4-12.7 Violated in 9 structures by 0.06 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 9 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.0-2.5 3603=66, 2.1/1215=37...(9) HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.6-8.4 HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.8-8.9 QG PRO 126 - H GLN 105 far 0 57 0 - 7.2-18.1 HG3 PRO 97 - H GLN 105 far 0 100 0 - 7.6-10.5 QB PRO 75 - H GLN 405 far 0 98 0 - 8.4-49.0 QB GLU 114 - H GLN 105 far 0 90 0 - 8.4-11.6 QB GLU 85 - H GLN 105 far 0 71 0 - 8.8-15.1 QB GLN 59 - H GLN 105 far 0 96 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 1 out of 9 assignments used, quality = 0.27: HG LEU 93 + H GLN 105 OK 27 99 38 72 3.4-7.5 2.1/3295=30...(6) HB2 ARG 103 - H GLN 105 far 17 99 18 - 4.5-5.7 HB2 PRO 109 - H GLN 105 far 0 96 0 - 5.1-10.3 QB GLU 76 - H GLN 405 far 0 96 0 - 6.2-50.2 HB3 PRO 126 - H GLN 105 far 0 81 0 - 6.7-20.6 QG PRO 75 - H GLN 405 far 0 90 0 - 7.3-47.3 QB GLU 76 - H GLN 105 far 0 96 0 - 8.0-29.4 QG PRO 75 - H GLN 105 far 0 90 0 - 9.4-26.0 HB3 PRO 98 - H GLN 105 far 0 93 0 - 9.4-10.9 Violated in 20 structures by 2.09 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 99 4.8-5.3 2.1/513=87, 3.7/495=60...(9) Violated in 20 structures by 0.61 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 2 out of 8 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 99 1.7-2.3 3.7=69, 1.9/3577=51...(17) QD1 LEU 122 + H GLN 105 OK 35 99 80 45 4.2-5.8 726/637=16, 452/3.6=13...(5) QG2 ILE 100 - H GLN 105 poor 13 76 33 52 4.2-7.9 1609/1220=23...(6) QD1 ILE 100 - H GLN 105 far 5 100 5 - 4.5-7.6 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.0-7.8 QG1 VAL 77 - H GLN 405 far 0 68 0 - 7.1-43.5 QG2 VAL 77 - H GLN 405 far 0 98 0 - 8.6-43.5 QD2 LEU 86 - H GLN 105 far 0 95 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLN 105 OK 99 99 100 100 3.8-5.0 3359=80, 3591/3.7=80...(13) Violated in 7 structures by 0.04 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 6 assignments used, quality = 0.95: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.3 2.9=100 HG2 GLN 101 + HE21 GLN 105 OK 48 97 73 67 1.9-6.7 1228/1.7=22, ~1229=18...(10) HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.0-10.7 HG2 GLU 85 - HE21 GLN 105 far 0 99 0 - 8.9-16.8 HG2 GLU 76 - HE21 GLN 405 far 0 100 0 - 9.1-70.4 HG2 GLU 114 - HE21 GLN 105 far 0 99 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 9 assignments used, quality = 0.98: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.8-3.9 3.9=100 HB2 GLN 101 + HE21 GLN 105 OK 34 63 78 70 3.6-6.3 3.0/1221=25, ~1229=20...(7) HG2 PRO 109 - HE21 GLN 105 far 2 81 3 - 5.2-10.9 HG3 PRO 40 - HE21 GLN 105 far 0 68 0 - 7.2-29.1 QB PRO 75 - HE21 GLN 405 far 0 100 0 - 7.4-48.3 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 8.1-11.5 QG PRO 126 - HE21 GLN 105 far 0 89 0 - 9.5-21.0 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 9.6-12.5 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 102 + HE21 GLN 105 OK 85 87 100 98 4.0-5.8 2.1/496=84, ~497=56...(8) QB ALA 115 - HE21 GLN 105 lone 0 76 38 1 5.3-8.6 Violated in 14 structures by 0.29 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 8 assignments used, quality = 0.86: QD1 LEU 93 + HE21 GLN 105 OK 86 89 98 99 2.3-5.6 2.1/1342=65, 1230/1.7=57...(9) QD1 LEU 118 - HE21 GLN 105 far 14 93 15 - 5.5-8.3 HB3 LEU 96 - HE21 GLN 105 poor 10 100 30 33 4.7-10.3 1230/1.7=13...(5) QG2 ILE 100 - HE21 GLN 105 far 4 87 5 - 5.4-9.5 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 6.4-10.8 QG1 VAL 77 - HE21 GLN 405 far 0 92 0 - 6.7-42.7 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 9.0-12.3 QD2 LEU 86 - HE21 GLN 105 far 0 63 0 - 9.4-14.8 Violated in 8 structures by 0.24 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 8 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.5-3.7 4.0=100 HB2 LEU 118 - H GLY 106 far 9 60 15 - 4.9-8.6 QG PRO 126 - H GLY 106 far 6 73 8 - 5.5-19.1 HG2 PRO 109 - H GLY 106 far 0 93 0 - 6.3-9.1 QB PRO 75 - H GLY 406 far 0 100 0 - 8.2-51.4 QB GLU 114 - H GLY 106 far 0 78 0 - 9.2-11.7 QB GLU 67 - H GLY 106 far 0 57 0 - 9.7-22.4 HG3 PRO 97 - H GLY 106 far 0 99 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 4 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 2.4-4.6 4.6=100 HG2 GLN 101 - H GLY 106 poor 12 100 25 46 5.9-9.3 1588/522=32, 1215/4.6=16 HG2 GLU 76 - H GLY 406 far 2 97 3 - 6.5-73.8 HG2 GLU 114 - H GLY 106 far 0 95 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 5 assignments used, quality = 0.96: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.5 2.9=100 HG2 GLN 101 + HE22 GLN 105 OK 55 97 68 84 1.9-8.3 1.8/1229=32, 1221/1.7=29...(11) HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 6.9-12.1 HG2 GLU 85 - HE22 GLN 105 far 0 99 0 - 7.6-17.6 HG2 GLU 76 - HE22 GLN 405 far 0 100 0 - 9.7-70.8 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 2 out of 6 assignments used, quality = 0.69: HG3 GLN 101 + HE22 GLN 105 OK 49 97 68 74 2.0-8.9 1.8/1228=34, 4100=33...(7) HB2 GLN 101 + HE22 GLN 105 OK 40 99 65 62 4.3-7.3 3.0/1228=27, 3.0/4100=21...(6) QB PRO 75 - HE22 GLN 405 far 0 71 0 - 7.9-48.5 HB2 GLU 41 - HE22 GLN 105 far 0 96 0 - 7.9-28.9 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.4-13.3 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.6-12.8 Violated in 7 structures by 0.34 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 8 assignments used, quality = 0.84: QD1 LEU 93 + HE22 GLN 105 OK 84 89 95 100 2.7-6.6 1224/1.7=77, 2.1/1231=68...(10) HB3 LEU 96 - HE22 GLN 105 poor 19 100 35 53 4.2-10.9 390/521=16, 3333/1228=15...(8) QD1 LEU 118 - HE22 GLN 105 far 5 93 5 - 5.8-9.1 QD2 LEU 118 - HE22 GLN 105 far 2 100 3 - 6.1-11.6 QG2 ILE 100 - HE22 GLN 105 far 2 87 3 - 6.0-10.7 QG1 VAL 77 - HE22 GLN 405 far 0 92 0 - 6.9-42.9 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 8.5-13.3 QD2 LEU 86 - HE22 GLN 105 far 0 63 0 - 8.9-15.4 Violated in 7 structures by 0.29 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 93 + HE22 GLN 105 OK 95 100 95 100 1.9-7.0 1342/1.7=78, 2.1/1230=68...(12) QD1 LEU 89 - HE22 GLN 105 poor 19 93 20 - 4.4-9.6 Violated in 5 structures by 0.22 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 99 1.7-3.9 2.1/1233=76, 1424/3.0=56...(13) HG2 GLU 81 - H GLN 407 far 0 92 0 - 9.1-74.6 HG3 GLN 71 - H GLN 107 far 0 89 0 - 9.8-27.9 Violated in 15 structures by 0.17 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 2.0-3.2 3.4=86, 2.1/1232=56...(8) HB2 PRO 126 - H GLN 107 far 0 97 0 - 5.3-19.7 QG GLU 125 - H GLN 107 far 0 85 0 - 9.4-17.8 QG GLU 99 - H GLN 107 far 0 92 0 - 9.8-12.2 Violated in 1 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 12 assignments used, quality = 0.00: QB GLU 76 - H GLN 407 far 5 92 5 - 4.2-53.3 HB3 PRO 126 - H GLN 107 far 2 99 3 - 4.7-20.6 HG LEU 93 - H GLN 107 far 0 81 0 - 4.9-8.9 HB2 PRO 109 - H GLN 107 far 0 92 0 - 4.9-8.2 HB VAL 104 - H GLN 107 far 0 97 0 - 5.1-6.6 HB2 ARG 103 - H GLN 107 far 0 83 0 - 5.6-7.6 QG PRO 75 - H GLN 407 far 0 97 0 - 5.6-50.4 QB GLU 76 - H GLN 107 far 0 92 0 - 6.1-29.6 QG PRO 75 - H GLN 107 far 0 97 0 - 7.7-26.3 QB ARG 70 - H GLN 407 far 0 100 0 - 8.4-46.4 HB3 GLN 101 - H GLN 107 far 0 71 0 - 8.5-10.5 QB ARG 70 - H GLN 107 far 0 100 0 - 8.8-21.7 Violated in 20 structures by 1.59 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 2 out of 11 assignments used, quality = 0.93: QD2 LEU 118 + H GLN 107 OK 82 89 95 98 3.5-6.5 3933/3.4=54...(13) QQG VAL 104 + H GLN 107 OK 61 68 100 89 3.2-4.5 2.6/528=61, 3.7/509=36...(9) QD1 LEU 122 - H GLN 107 lone 7 60 65 17 4.1-7.4 452/528=9, 1219/509=6...(4) QG1 VAL 77 - H GLN 407 far 2 100 3 - 5.2-46.5 QG2 VAL 77 - H GLN 407 far 0 96 0 - 5.5-46.4 QD1 ILE 100 - H GLN 107 far 0 87 0 - 6.1-10.1 QG2 ILE 100 - H GLN 107 far 0 100 0 - 6.2-10.8 QD2 LEU 86 - H GLN 107 far 0 99 0 - 8.2-17.0 QG1 VAL 77 - H GLN 107 far 0 100 0 - 8.8-27.6 QG1 VAL 88 - H GLN 107 far 0 98 0 - 9.6-13.6 HB3 LEU 96 - H GLN 107 far 0 78 0 - 9.7-12.0 Violated in 2 structures by 0.03 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.2-3.5 2.7=100 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.23: HB2 PRO 126 + HE21 GLN 107 OK 23 87 33 81 2.5-16.7 1241/1.7=63, 3587/489=33...(5) QG GLU 125 - HE21 GLN 107 far 0 68 0 - 7.1-15.1 QG GLU 99 - HE21 GLN 107 far 0 99 0 - 7.4-10.5 Violated in 17 structures by 5.79 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 3 out of 11 assignments used, quality = 0.93: HB VAL 104 + HE21 GLN 107 OK 86 97 93 96 3.4-6.2 3.0/489=59, 1243/1.7=42...(8) HB3 PRO 126 + HE21 GLN 107 OK 31 99 33 96 2.2-17.4 1.8/1237=89, ~1241=57...(4) HB2 ARG 103 + HE21 GLN 107 OK 26 83 88 36 2.9-5.7 3.0/507=22, 1243/1.7=11...(4) HB2 PRO 109 - HE21 GLN 107 far 7 92 8 - 4.4-10.4 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.6-10.7 QB GLU 76 - HE21 GLN 407 far 0 92 0 - 7.7-52.6 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 7.7-12.1 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.0-10.4 QB GLU 76 - HE21 GLN 107 far 0 92 0 - 8.5-31.4 QG PRO 75 - HE21 GLN 407 far 0 97 0 - 9.1-49.7 QG PRO 75 - HE21 GLN 107 far 0 97 0 - 9.6-27.9 Violated in 3 structures by 0.21 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.87: HB3 LEU 118 + HE21 GLN 107 OK 87 97 90 100 2.4-7.4 3586/489=53, ~3914=50...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.5-8.2 Violated in 5 structures by 0.56 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 10 assignments used, quality = 0.95: QD2 LEU 118 + HE21 GLN 107 OK 86 89 98 99 2.3-5.2 3934/2.7=55, 3914/1.7=46...(14) QQG VAL 104 + HE21 GLN 107 OK 64 68 98 96 2.7-4.9 2.6/489=51, 1.9/1238=37...(16) QD1 LEU 122 - HE21 GLN 107 poor 13 60 98 22 1.8-4.9 452/489=9, 456/1238=5...(5) QG2 ILE 100 - HE21 GLN 107 lone 3 100 23 16 4.5-8.9 1616/489=10, 1673/1.7=3 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 5.6-8.6 QG1 VAL 77 - HE21 GLN 407 far 0 100 0 - 7.2-45.9 QG2 VAL 77 - HE21 GLN 407 far 0 96 0 - 7.4-45.8 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.6-12.1 QG1 VAL 77 - HE21 GLN 107 far 0 100 0 - 9.2-29.1 QD2 LEU 86 - HE21 GLN 107 far 0 99 0 - 9.9-19.2 Violated in 5 structures by 0.06 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.26: HB2 PRO 126 + HE22 GLN 107 OK 26 87 33 94 2.6-16.6 1237/1.7=86, 3587/488=40...(5) QG GLU 125 - HE22 GLN 107 far 0 68 0 - 7.3-15.5 QG GLU 99 - HE22 GLN 107 far 0 99 0 - 7.6-11.8 Violated in 16 structures by 5.78 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.1-3.4 2.7=100 HG3 GLN 71 - HE22 GLN 107 far 0 100 0 - 9.3-28.8 HG3 GLN 59 - HE22 GLN 107 far 0 100 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 3 out of 13 assignments used, quality = 0.94: HB VAL 104 + HE22 GLN 107 OK 89 97 93 99 3.3-6.2 3.0/488=66, 1238/1.7=52...(11) HB3 PRO 126 + HE22 GLN 107 OK 32 99 33 98 2.7-17.4 1.8/1241=89, ~1237=72...(4) HB2 ARG 103 + HE22 GLN 107 OK 24 83 85 33 3.3-6.5 ~507=19, 1238/1.7=16 HB2 PRO 109 - HE22 GLN 107 far 14 92 15 - 3.8-9.6 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 7.0-10.6 QB GLU 76 - HE22 GLN 407 far 0 92 0 - 7.2-52.3 QB GLU 76 - HE22 GLN 107 far 0 92 0 - 7.8-29.9 QG PRO 75 - HE22 GLN 407 far 0 97 0 - 7.9-49.4 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.0-10.9 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.3-12.9 QG PRO 75 - HE22 GLN 107 far 0 97 0 - 8.3-26.5 QB ARG 70 - HE22 GLN 107 far 0 100 0 - 8.8-22.0 QB ARG 70 - HE22 GLN 407 far 0 100 0 - 9.5-45.6 Violated in 2 structures by 0.15 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 9 assignments used, quality = 0.98: QD2 LEU 118 + HE22 GLN 107 OK 96 97 100 99 2.2-3.9 3934/2.7=62, 3914=56...(13) QD1 LEU 118 + HE22 GLN 107 OK 62 63 100 98 1.7-4.8 2.1/3914=52, 3936/2.7=40...(14) QG2 ILE 100 - HE22 GLN 107 lone 4 100 25 16 4.4-10.0 1616/488=11, 1673=3...(4) QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 5.7-8.9 QG1 VAL 77 - HE22 GLN 407 far 0 100 0 - 6.4-45.6 QG2 VAL 77 - HE22 GLN 407 far 0 87 0 - 6.7-45.6 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.7-12.1 QD2 LEU 86 - HE22 GLN 107 far 0 93 0 - 9.1-18.2 QG1 VAL 77 - HE22 GLN 107 far 0 100 0 - 9.8-27.9 Violated in 1 structures by 0.01 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 2 out of 5 assignments used, quality = 0.97: QG GLN 107 + H ARG 108 OK 94 95 100 100 2.5-4.8 4.9=97, 1232/491=78...(7) QG GLN 105 + H ARG 108 OK 38 71 75 71 4.7-8.8 3.5/500=70, 3599/1251=4 HG3 GLN 71 - H ARG 108 far 0 73 0 - 6.7-28.1 HG2 GLU 81 - H ARG 408 far 0 99 0 - 7.1-75.7 HG3 GLN 71 - H ARG 408 far 0 73 0 - 9.6-61.5 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: HB2 PRO 126 - H ARG 108 far 0 87 0 - 8.3-21.9 Violated in 20 structures by 9.99 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 2 out of 12 assignments used, quality = 0.88: HG2 PRO 109 + H ARG 108 OK 78 83 95 99 4.5-6.7 2.3/501=91, 2.3/3709=75...(6) HB2 LEU 118 + H ARG 108 OK 44 100 80 55 4.4-10.0 3.2/1251=29, 3.2/1251=24 QB GLU 114 - H ARG 108 far 12 96 13 - 4.9-8.4 QB GLU 67 - H ARG 108 far 0 100 0 - 6.4-21.9 QB GLN 71 - H ARG 108 far 0 92 0 - 7.5-26.1 QB GLU 114 - H ARG 408 far 0 96 0 - 7.9-56.2 QB GLU 85 - H ARG 108 far 0 100 0 - 8.0-14.2 QG GLU 90 - H ARG 108 far 0 93 0 - 8.3-16.2 HG3 MET 83 - H ARG 408 far 0 73 0 - 9.1-70.3 QB GLU 67 - H ARG 408 far 0 100 0 - 9.4-45.0 QB GLN 71 - H ARG 408 far 0 92 0 - 9.8-42.7 QB GLN 59 - H ARG 108 far 0 90 0 - 9.9-17.2 Violated in 12 structures by 0.25 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 8 assignments used, quality = 0.00: HB2 ARG 74 - H ARG 408 far 7 100 8 - 5.0-66.4 HB2 ARG 74 - H ARG 108 far 5 100 5 - 4.3-28.2 HG LEU 118 - H ARG 108 far 5 93 5 - 5.4-9.8 HB3 GLU 81 - H ARG 408 far 0 85 0 - 7.5-74.0 HB2 LEU 93 - H ARG 108 far 0 97 0 - 7.6-12.3 HB3 ARG 103 - H ARG 108 far 0 100 0 - 7.6-10.6 HG LEU 122 - H ARG 108 far 0 93 0 - 7.9-13.9 HB3 GLU 113 - H ARG 408 far 0 100 0 - 8.1-71.9 Violated in 20 structures by 1.87 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 10 assignments used, quality = 0.97: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.4-4.0 3.9=100 HG3 PRO 109 + H ARG 108 OK 47 63 80 94 4.4-6.7 2.3/501=72, 2.3/3709=52...(7) HB3 ARG 74 - H ARG 408 far 4 81 5 - 4.2-67.3 HB3 ARG 74 - H ARG 108 far 2 81 3 - 5.1-28.7 QE MET 83 - H ARG 408 far 0 100 0 - 7.0-40.9 HG2 ARG 78 - H ARG 408 far 0 99 0 - 7.8-75.1 HG LEU 86 - H ARG 108 far 0 60 0 - 8.6-20.0 QB LEU 84 - H ARG 408 far 0 81 0 - 8.8-51.7 QE MET 83 - H ARG 108 far 0 100 0 - 9.4-19.9 HB2 LEU 86 - H ARG 108 far 0 96 0 - 9.4-19.7 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 7 assignments used, quality = 0.00: QG ARG 74 - H ARG 408 far 0 100 0 - 5.4-47.8 QG ARG 74 - H ARG 108 far 0 100 0 - 6.1-25.2 QG ARG 66 - H ARG 108 far 0 99 0 - 7.4-17.8 HB3 LEU 122 - H ARG 108 far 0 90 0 - 8.6-15.6 HG12 ILE 100 - H ARG 108 far 0 99 0 - 9.8-14.4 Violated in 20 structures by 5.12 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 3 out of 12 assignments used, quality = 0.99: QD2 LEU 118 + H ARG 108 OK 93 100 95 98 2.9-7.6 3933/4.0=72, 3939/501=63...(8) QD1 LEU 118 + H ARG 108 OK 77 81 100 96 3.0-6.3 3935/4.0=60, 3940/501=58...(8) QD1 LEU 93 + H ARG 108 OK 39 73 73 74 4.7-8.2 3275/4.8=40, 3279/500=39...(5) QG1 VAL 77 - H ARG 408 poor 20 99 20 - 2.1-47.0 QG1 VAL 77 - H ARG 108 far 7 99 8 - 5.7-27.3 QG2 VAL 77 - H ARG 408 far 7 71 10 - 2.8-47.7 QD2 LEU 86 - H ARG 108 far 2 81 3 - 6.2-16.7 QG2 ILE 100 - H ARG 108 far 0 97 0 - 7.3-13.8 QG2 VAL 77 - H ARG 108 far 0 71 0 - 7.3-25.1 QG1 VAL 88 - H ARG 108 far 0 100 0 - 8.2-13.5 Violated in 1 structures by 0.03 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 2 out of 8 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 87 95 93 100 2.9-6.2 3867/560=67, 3868/537=67...(9) HG2 GLU 85 + H GLY 110 OK 57 95 63 96 2.7-8.9 2.5/3043=77, 3039/537=65...(6) QG GLN 105 - H GLY 110 far 9 76 13 - 4.9-9.7 HG2 GLU 76 - H GLY 110 far 5 97 5 - 6.0-26.0 HG2 GLU 114 - H GLY 410 far 5 95 5 - 3.2-72.1 HG2 GLU 85 - H GLY 410 far 2 95 3 - 6.5-71.6 HG2 GLN 101 - H GLY 110 far 0 100 0 - 9.1-14.4 HG2 GLU 76 - H GLY 410 far 0 97 0 - 9.2-73.3 Violated in 1 structures by 0.10 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 3 out of 13 assignments used, quality = 0.86: HG3 GLU 85 + H GLY 110 OK 61 87 78 91 2.9-9.8 2.5/3043=66, 3036/537=53...(7) HG3 GLU 114 + H GLY 110 OK 41 60 70 97 4.1-7.0 2.5/1254=43, 1.8/1252=41...(9) HB2 LEU 89 + H GLY 110 OK 39 71 73 75 3.9-7.8 3.2/1258=45, ~3713=32...(5) HG3 GLU 114 - H GLY 410 far 3 60 5 - 3.7-72.5 HG3 GLU 113 - H GLY 110 far 2 89 3 - 5.8-11.8 HG3 GLU 81 - H GLY 410 far 0 81 0 - 6.2-72.2 HG3 GLU 81 - H GLY 110 far 0 81 0 - 6.3-16.9 HB2 MET 83 - H GLY 410 far 0 81 0 - 6.4-67.5 HG3 GLU 85 - H GLY 410 far 0 87 0 - 6.4-70.4 HB2 MET 83 - H GLY 110 far 0 81 0 - 7.3-16.0 HG3 GLU 113 - H GLY 410 far 0 89 0 - 7.7-67.0 HB2 LEU 89 - H GLY 410 far 0 71 0 - 8.5-68.7 HB VAL 119 - H GLY 110 far 0 60 0 - 9.4-13.5 Violated in 6 structures by 0.15 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 14 assignments used, quality = 1.00: QB GLU 114 + H GLY 110 OK 98 100 100 98 2.5-4.8 3857/537=56, 3856/560=47...(15) HG2 PRO 109 + H GLY 110 OK 93 99 98 96 1.7-4.3 2.3/1255=59, 3.8/560=54...(12) QB GLU 85 - H GLY 110 far 17 97 18 - 4.4-8.8 QB GLU 114 - H GLY 410 far 5 100 5 - 4.8-54.0 QB GLN 105 - H GLY 110 far 4 89 5 - 5.2-10.5 QB PRO 75 - H GLY 410 far 4 76 5 - 3.9-50.5 QB PRO 75 - H GLY 110 far 2 76 3 - 5.2-20.8 HB2 LEU 118 - H GLY 110 far 0 98 0 - 6.6-9.9 QB GLU 85 - H GLY 410 far 0 97 0 - 6.7-52.2 QG GLU 90 - H GLY 110 far 0 63 0 - 7.6-12.1 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.6-9.7 HG2 PRO 109 - H GLY 410 far 0 99 0 - 9.6-71.1 HB2 PRO 112 - H GLY 410 far 0 93 0 - 9.8-65.1 QB GLU 67 - H GLY 410 far 0 97 0 - 9.8-42.5 Violated in 1 structures by 0.01 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 1.6-4.3 2.3/560=89, 4.3=82...(14) HB2 LEU 93 - H GLY 110 far 0 89 0 - 5.6-9.9 HG LEU 118 - H GLY 110 far 0 81 0 - 6.0-8.2 HB3 GLU 81 - H GLY 410 far 0 68 0 - 6.8-71.4 HB3 GLU 113 - H GLY 410 far 0 100 0 - 6.8-69.3 HB2 ARG 74 - H GLY 410 far 0 99 0 - 7.5-63.7 HB3 GLU 81 - H GLY 110 far 0 68 0 - 7.7-18.5 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.0-9.5 HB3 GLU 113 - H GLY 110 far 0 100 0 - 8.0-10.2 HB3 PRO 109 - H GLY 410 far 0 65 0 - 8.3-72.4 HB2 ARG 74 - H GLY 110 far 0 99 0 - 8.5-22.6 Violated in 7 structures by 0.07 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 17 assignments used, quality = 0.81: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 1.7-4.4 2.3/1255=87, 3.8/560=81...(17) HB2 ARG 108 - H GLY 110 poor 14 99 50 29 2.9-7.3 3.0/561=16, 1017/560=15 QD LYS 80 - H GLY 110 far 9 63 15 - 2.9-17.1 HG2 ARG 78 - H GLY 410 far 7 100 8 - 4.7-72.5 QE MET 83 - H GLY 110 far 7 100 8 - 5.0-14.7 QE MET 83 - H GLY 410 far 5 100 5 - 5.4-38.9 QD LYS 80 - H GLY 410 far 3 63 5 - 5.1-52.6 QB LEU 84 - H GLY 410 far 2 93 3 - 5.1-49.2 QB LEU 84 - H GLY 110 far 0 93 0 - 6.9-11.9 HG2 ARG 78 - H GLY 110 far 0 100 0 - 6.9-22.6 HG2 ARG 70 - H GLY 410 far 0 71 0 - 7.1-63.4 HB3 ARG 74 - H GLY 410 far 0 63 0 - 7.7-64.5 HB2 LEU 86 - H GLY 110 far 0 100 0 - 7.8-13.7 HG2 ARG 70 - H GLY 110 far 0 71 0 - 8.0-20.1 HB3 ARG 74 - H GLY 110 far 0 63 0 - 8.2-23.4 HG3 PRO 109 - H GLY 410 far 0 81 0 - 8.5-70.9 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 4 out of 15 assignments used, quality = 0.99: QD2 LEU 118 + H GLY 110 OK 85 100 90 94 4.2-7.1 3689/4.3=48, 3685/4.3=46...(9) QD1 LEU 118 + H GLY 110 OK 76 81 100 95 4.1-5.8 3924/3693=65...(8) QD1 LEU 93 + H GLY 110 OK 45 73 98 63 2.6-6.4 3270/1256=27...(5) QG1 VAL 88 + H GLY 110 OK 30 100 35 85 5.6-9.2 3033/3043=57...(7) QG1 VAL 77 - H GLY 110 poor 20 99 20 - 3.7-21.7 QG1 VAL 77 - H GLY 410 far 15 99 15 - 4.8-44.9 QG2 VAL 77 - H GLY 410 far 9 71 13 - 4.8-45.6 QG2 VAL 77 - H GLY 110 far 7 71 10 - 6.1-19.6 QD2 LEU 86 - H GLY 110 far 2 81 3 - 4.6-11.8 QG1 VAL 88 - H GLY 410 far 0 100 0 - 7.5-38.3 QD2 LEU 118 - H GLY 410 far 0 100 0 - 8.3-45.0 QG2 ILE 100 - H GLY 110 far 0 97 0 - 9.0-14.2 QD1 LEU 118 - H GLY 410 far 0 81 0 - 9.0-43.5 QD2 LEU 86 - H GLY 410 far 0 81 0 - 9.0-40.0 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 5 assignments used, quality = 0.99: QD1 LEU 89 + H GLY 110 OK 98 99 100 99 1.8-5.2 3194/537=71, 3713/2.9=69...(8) QD2 LEU 93 + H GLY 110 OK 29 97 60 50 3.9-8.6 3266/1256=29...(5) QD1 LEU 89 - H GLY 410 far 0 99 0 - 6.9-42.6 HG LEU 73 - H GLY 410 far 0 89 0 - 8.1-64.0 Violated in 1 structures by 0.02 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.0-4.9 2.5/3857=79, 3868=76...(8) HG2 GLU 85 + H SER 111 OK 71 100 73 99 2.7-8.2 3039=69, 1.8/3036=67...(8) HG2 GLU 81 - H SER 111 far 3 68 5 - 5.1-15.5 HG2 GLU 114 - H SER 411 far 2 100 3 - 4.7-70.6 HG2 GLU 85 - H SER 411 far 0 100 0 - 5.8-69.8 HG2 GLU 81 - H SER 411 far 0 68 0 - 6.4-71.6 QG GLN 105 - H SER 111 far 0 98 0 - 6.6-11.0 HG2 GLU 76 - H SER 111 far 0 100 0 - 6.6-24.1 HG2 GLN 101 - H SER 111 far 0 89 0 - 9.1-13.8 HB2 PRO 58 - H SER 111 far 0 100 0 - 9.6-12.2 Violated in 1 structures by 0.05 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 15 assignments used, quality = 1.00: QB GLU 114 + H SER 111 OK 98 100 100 98 2.0-3.6 3857=66, 3858/563=32...(17) HG2 PRO 109 + H SER 111 OK 87 99 98 90 2.2-4.5 2.3/1261=43, 1.8/1262=32...(13) QB GLU 85 - H SER 111 far 5 97 5 - 3.9-7.7 QB PRO 75 - H SER 111 far 0 76 0 - 4.9-19.4 QB GLU 114 - H SER 411 far 0 100 0 - 5.1-52.7 QB PRO 75 - H SER 411 far 0 76 0 - 5.3-49.2 QB GLN 105 - H SER 111 far 0 89 0 - 6.7-10.9 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.8-7.2 QB GLU 85 - H SER 411 far 0 97 0 - 6.8-50.9 HB2 LEU 118 - H SER 111 far 0 98 0 - 7.0-9.8 HB2 PRO 112 - H SER 411 far 0 93 0 - 7.8-63.7 QG GLU 90 - H SER 111 far 0 63 0 - 8.5-11.9 QB GLU 67 - H SER 411 far 0 97 0 - 8.7-41.2 HG2 PRO 109 - H SER 411 far 0 99 0 - 9.0-69.7 QB GLN 59 - H SER 111 far 0 100 0 - 9.3-12.4 Violated in 2 structures by 0.00 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 10 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.4-4.3 2.3/553=67, 2.3/1262=53...(14) HB2 LYS 80 - H SER 111 far 5 95 5 - 4.3-17.2 HB2 LYS 80 - H SER 411 far 5 95 5 - 5.1-68.4 QB ARG 66 - H SER 411 far 4 71 5 - 5.1-45.5 HB3 PRO 112 - H SER 111 far 0 78 0 - 6.4-6.7 QB ARG 66 - H SER 111 far 0 71 0 - 6.6-10.5 HB3 PRO 109 - H SER 411 far 0 100 0 - 8.0-71.0 HB3 PRO 112 - H SER 411 far 0 78 0 - 8.0-63.5 QB ALA 61 - H SER 111 far 0 99 0 - 9.5-13.8 HG LEU 96 - H SER 111 far 0 96 0 - 9.6-12.5 Violated in 17 structures by 0.25 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 21 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 2.6-5.3 2.3/1261=84, 3.8/553=62...(15) QD LYS 80 - H SER 111 far 11 63 18 - 4.1-15.7 QE MET 83 - H SER 111 far 7 100 8 - 4.5-13.9 QB LEU 84 - H SER 111 far 7 93 8 - 5.5-10.0 QB LEU 84 - H SER 411 far 5 93 5 - 4.0-47.6 HG2 ARG 78 - H SER 411 far 2 100 3 - 5.6-70.6 QE MET 83 - H SER 411 far 2 100 3 - 5.6-37.7 HB2 ARG 108 - H SER 111 far 2 99 3 - 5.6-9.1 QD LYS 80 - H SER 411 far 2 63 3 - 5.5-50.9 HG2 ARG 70 - H SER 411 far 0 71 0 - 6.7-61.9 HG2 ARG 78 - H SER 111 far 0 100 0 - 7.5-21.1 HG3 PRO 109 - H SER 411 far 0 81 0 - 7.6-69.5 HB2 ARG 108 - H SER 411 far 0 99 0 - 7.7-75.8 HB2 LEU 62 - H SER 111 far 0 89 0 - 7.9-11.2 HB2 LEU 86 - H SER 111 far 0 100 0 - 8.2-13.0 HG2 ARG 70 - H SER 111 far 0 71 0 - 8.4-18.0 HB2 LEU 62 - H SER 411 far 0 89 0 - 8.7-62.9 HB3 ARG 74 - H SER 111 far 0 63 0 - 9.5-21.3 HB3 ARG 74 - H SER 411 far 0 63 0 - 9.8-62.6 Violated in 3 structures by 0.07 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 100 2.9-3.9 1284/566=74...(17) HG LEU 62 - H SER 111 far 0 63 0 - 6.9-13.6 QB ALA 115 - H SER 411 far 0 90 0 - 8.1-39.4 HG LEU 62 - H SER 411 far 0 63 0 - 8.4-62.4 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 7 assignments used, quality = 0.75: QD1 LEU 89 + H SER 111 OK 75 81 95 99 1.8-5.0 3737/2.9=55, 3194=53...(11) QD2 LEU 93 - H SER 111 far 15 100 15 - 4.8-8.7 QD1 LEU 89 - H SER 411 far 0 81 0 - 5.9-41.4 HG LEU 73 - H SER 411 far 0 100 0 - 8.9-62.1 QD2 LEU 93 - H SER 411 far 0 100 0 - 9.9-38.9 Violated in 9 structures by 0.41 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 4 out of 16 assignments used, quality = 0.99: QD1 LEU 118 + H SER 111 OK 88 93 100 94 4.8-5.9 3924/553=52...(12) QG1 VAL 88 + H SER 111 OK 68 97 75 94 4.1-7.4 3030/3036=52...(8) QD2 LEU 118 + H SER 111 OK 67 100 70 96 5.1-7.6 3685/1261=39...(14) QD1 LEU 93 + H SER 111 OK 51 89 88 65 3.0-6.4 3270/1262=33...(7) QG1 VAL 77 - H SER 111 far 11 92 13 - 3.8-20.2 QG1 VAL 88 - H SER 411 far 5 97 5 - 5.3-37.1 QD2 LEU 86 - H SER 111 far 2 63 3 - 5.1-11.8 QG1 VAL 77 - H SER 411 far 0 92 0 - 6.7-43.7 QD2 LEU 86 - H SER 411 far 0 63 0 - 8.0-38.5 QD2 LEU 118 - H SER 411 far 0 100 0 - 8.1-43.8 QD1 LEU 118 - H SER 411 far 0 93 0 - 8.5-42.3 QG2 ILE 100 - H SER 111 far 0 87 0 - 8.8-14.0 QD1 LEU 93 - H SER 411 far 0 89 0 - 9.3-39.6 HB3 LEU 96 - H SER 111 far 0 100 0 - 10.0-13.5 Violated in 1 structures by 0.02 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.7-4.4 1.8/1267=79, 3.0/1268=69...(14) HG2 GLU 113 - H GLU 413 far 5 92 5 - 4.7-62.8 HG2 GLN 59 - H GLU 113 far 0 78 0 - 7.9-10.7 QB GLU 90 - H GLU 113 far 0 98 0 - 9.2-11.0 HG3 GLN 64 - H GLU 113 far 0 100 0 - 9.6-14.2 HB3 CYS 69 - H GLU 413 far 0 63 0 - 9.7-57.1 HB3 CYS 69 - H GLU 113 far 0 63 0 - 9.7-14.3 Violated in 2 structures by 0.06 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.0-4.2 1.8/1266=68, 3820=67...(11) HG3 GLU 81 - H GLU 113 far 2 99 3 - 4.4-15.0 HG3 GLU 113 - H GLU 413 far 0 100 0 - 5.1-63.0 HB2 MET 83 - H GLU 113 far 0 99 0 - 9.4-13.3 HG3 GLU 81 - H GLU 413 far 0 99 0 - 9.8-67.0 HG3 GLU 67 - H GLU 113 far 0 65 0 - 9.9-14.7 Violated in 9 structures by 0.13 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 98 2.2-3.1 1.8/3827=53, 4.1=47...(11) HB2 GLU 113 - H GLU 413 far 3 65 5 - 2.7-65.3 HG LEU 68 - H GLU 113 far 0 100 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 2 out of 10 assignments used, quality = 1.00: HB3 GLU 113 + H GLU 113 OK 94 96 100 98 2.2-3.7 1.8/1268=67, 3827=54...(12) HB3 PRO 112 + H GLU 113 OK 93 100 100 93 3.7-4.4 3.0/549=39, 4.3=37...(15) HB3 GLU 113 - H GLU 413 far 5 96 5 - 3.1-65.2 HB3 PRO 112 - H GLU 413 far 0 100 0 - 5.4-60.2 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.8-7.5 HB2 LEU 93 - H GLU 113 far 0 73 0 - 5.9-11.0 QB ALA 61 - H GLU 113 far 0 95 0 - 7.1-10.8 HG LEU 118 - H GLU 113 far 0 63 0 - 7.5-8.9 QB ALA 61 - H GLU 413 far 0 95 0 - 8.1-28.7 HB2 ARG 74 - H GLU 113 far 0 92 0 - 9.7-18.7 Violated in 19 structures by 0.22 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.0-5.0 3.1/543=69, 1691/634=56...(15) HG LEU 62 + H GLU 113 OK 62 100 63 100 2.8-9.9 2.1/1274=77, 2.1/1275=73...(16) HG LEU 62 - H GLU 413 far 7 100 8 - 5.1-58.6 HB3 LEU 93 - H GLU 113 far 2 71 3 - 5.8-12.5 QB ALA 115 - H GLU 413 far 0 97 0 - 7.9-36.4 Violated in 1 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.3-4.8 1663=96, 1623/3.0=87...(13) QB ALA 116 - H GLU 413 far 0 97 0 - 6.4-35.2 QG2 THR 56 - H GLU 113 far 0 71 0 - 9.7-12.3 HB2 LEU 73 - H GLU 113 far 0 100 0 - 9.7-14.4 HG3 GLN 91 - H GLU 113 far 0 81 0 - 9.8-12.4 Violated in 2 structures by 0.01 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 - H GLU 113 far 0 100 0 - 6.5-8.5 QG1 VAL 77 - H GLU 113 far 0 68 0 - 6.8-18.3 QD2 LEU 86 - H GLU 113 far 0 95 0 - 8.2-12.4 QG2 VAL 77 - H GLU 113 far 0 98 0 - 8.6-16.5 QG2 ILE 100 - H GLU 113 far 0 76 0 - 9.7-14.1 Violated in 20 structures by 2.19 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 1 out of 7 assignments used, quality = 0.43: QD1 LEU 65 + H GLU 113 OK 43 93 48 97 4.8-9.3 2361/1275=60...(9) QD1 LEU 84 - H GLU 113 poor 14 63 23 - 5.2-9.9 QD1 LEU 65 - H GLU 413 far 5 93 5 - 4.2-30.1 QD1 LEU 87 - H GLU 113 far 0 63 0 - 7.3-11.7 QD1 LEU 84 - H GLU 413 far 0 63 0 - 7.9-33.8 QD1 LEU 87 - H GLU 413 far 0 63 0 - 9.1-32.9 Violated in 19 structures by 1.77 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 62 + H GLU 113 OK 95 100 95 100 2.7-6.3 3837/3.0=77, 2307=77...(21) QD1 LEU 62 - H GLU 413 far 10 100 10 - 3.9-33.9 Violated in 2 structures by 0.11 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.93: QD2 LEU 62 + H GLU 113 OK 93 98 95 100 3.5-7.9 2316=94, 2.1/1274=80...(23) QD2 LEU 62 - H GLU 413 far 10 98 10 - 3.1-33.4 QD1 LEU 73 - H GLU 113 far 0 93 0 - 7.5-12.0 QD1 LEU 73 - H GLU 413 far 0 93 0 - 8.9-32.2 Violated in 1 structures by 0.16 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 10 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 2.0-3.9 2.5/1277=70, 3869=68...(11) HG2 GLU 81 - H GLU 114 far 0 100 0 - 5.1-16.6 HG2 GLU 85 - H GLU 114 far 0 78 0 - 6.0-10.3 HG2 GLU 114 - H GLU 414 far 0 78 0 - 6.2-70.3 HG2 GLU 76 - H GLU 114 far 0 71 0 - 7.5-24.6 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.9-10.0 HG2 GLU 85 - H GLU 414 far 0 78 0 - 8.2-68.6 QG GLN 107 - H GLU 114 far 0 68 0 - 8.6-10.3 QG GLN 107 - H GLU 414 far 0 68 0 - 9.6-55.0 QG GLN 105 - H GLU 114 far 0 96 0 - 9.7-13.0 Violated in 2 structures by 0.05 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 17 assignments used, quality = 0.88: QB GLU 114 + H GLU 114 OK 88 90 100 98 2.1-2.9 3.5=59, 2.5/1276=44...(15) HG2 PRO 109 - H GLU 114 far 0 99 0 - 4.8-7.8 HB2 PRO 112 - H GLU 414 far 0 100 0 - 4.9-63.2 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.9-5.7 QB PRO 75 - H GLU 114 far 0 98 0 - 5.3-19.9 QB GLU 85 - H GLU 114 far 0 71 0 - 5.7-9.3 QB GLU 114 - H GLU 414 far 0 90 0 - 6.3-52.3 HB2 LEU 118 - H GLU 114 far 0 76 0 - 6.7-9.6 QB GLN 59 - H GLU 114 far 0 96 0 - 7.2-9.3 QB GLU 67 - H GLU 414 far 0 73 0 - 7.7-40.5 HB3 PRO 58 - H GLU 114 far 0 76 0 - 7.9-11.2 QB GLU 85 - H GLU 414 far 0 71 0 - 8.7-50.2 QB GLU 67 - H GLU 114 far 0 73 0 - 8.7-14.1 QB GLN 59 - H GLU 414 far 0 96 0 - 8.8-44.4 QB PRO 75 - H GLU 414 far 0 98 0 - 8.9-48.2 QB GLN 105 - H GLU 114 far 0 100 0 - 9.3-13.6 HG2 PRO 109 - H GLU 414 far 0 99 0 - 9.3-69.4 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 2 out of 14 assignments used, quality = 0.83: QD2 LEU 118 + H GLU 114 OK 70 89 83 96 5.1-8.0 3882/2.9=73, 3917/534=37...(9) QG1 VAL 88 + H GLU 114 OK 45 98 70 65 5.0-6.6 3743/3803=36...(5) QG1 VAL 77 - H GLU 114 far 5 100 5 - 5.3-20.0 QG1 VAL 88 - H GLU 414 far 5 98 5 - 4.8-36.2 QQG VAL 104 - H GLU 114 far 3 68 5 - 6.0-7.5 QG2 VAL 77 - H GLU 114 far 0 96 0 - 7.5-17.9 QD2 LEU 118 - H GLU 414 far 0 89 0 - 7.9-43.3 QD2 LEU 86 - H GLU 114 far 0 99 0 - 8.4-13.5 QG2 ILE 100 - H GLU 114 far 0 100 0 - 9.5-13.9 QD2 LEU 86 - H GLU 414 far 0 99 0 - 9.5-37.4 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.7-10.8 QD1 ILE 100 - H GLU 114 far 0 87 0 - 9.7-13.2 QQG VAL 104 - H GLU 414 far 0 68 0 - 9.8-24.1 QG2 VAL 77 - H GLU 414 far 0 96 0 - 9.9-42.9 Violated in 20 structures by 0.65 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.69: QD2 LEU 89 + H GLU 114 OK 69 76 95 96 4.5-6.3 1287/534=81, 3199/563=41...(6) QD1 LEU 84 - H GLU 114 far 4 81 5 - 5.8-11.5 QD1 LEU 65 - H GLU 414 far 0 99 0 - 6.2-32.3 QD1 LEU 84 - H GLU 414 far 0 81 0 - 6.4-35.6 QD1 LEU 65 - H GLU 114 far 0 99 0 - 6.7-10.0 QD2 LEU 89 - H GLU 414 far 0 76 0 - 8.0-39.2 QD1 LEU 87 - H GLU 414 far 0 81 0 - 8.4-35.1 QD1 LEU 87 - H GLU 114 far 0 81 0 - 8.9-12.7 Violated in 20 structures by 0.63 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 1 out of 12 assignments used, quality = 0.90: HB3 GLU 113 + H GLU 114 OK 90 100 100 90 2.7-3.8 3827/535=40, 4.6=40...(5) HB3 PRO 109 - H GLU 114 poor 13 65 20 - 3.9-5.5 HB3 GLU 113 - H GLU 414 far 0 100 0 - 5.2-67.4 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.7-6.2 HB3 PRO 112 - H GLU 414 far 0 100 0 - 5.8-62.8 HG LEU 118 - H GLU 114 far 0 81 0 - 6.0-7.3 HB2 LEU 93 - H GLU 114 far 0 89 0 - 6.7-11.1 HB3 GLU 81 - H GLU 114 far 0 68 0 - 6.8-17.9 HB3 PRO 109 - H GLU 414 far 0 65 0 - 8.3-70.2 QB ALA 61 - H GLU 114 far 0 83 0 - 8.5-11.1 QB ALA 61 - H GLU 414 far 0 83 0 - 9.3-30.9 HB3 GLU 81 - H GLU 414 far 0 68 0 - 9.4-69.2 Violated in 14 structures by 0.20 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 9 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.6-4.6 3870=83, 2.5/3859=76...(11) HG2 GLU 85 - H ALA 115 far 0 92 0 - 5.9-10.8 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.4-9.4 HG2 GLU 81 - H ALA 115 far 0 96 0 - 7.0-18.2 HG2 GLU 114 - H ALA 415 far 0 92 0 - 7.4-69.6 QG GLN 105 - H ALA 115 far 0 100 0 - 7.9-11.3 HG2 GLU 85 - H ALA 415 far 0 92 0 - 8.5-68.1 HG2 GLU 76 - H ALA 115 far 0 87 0 - 9.5-25.6 HG2 GLU 81 - H ALA 415 far 0 96 0 - 9.5-70.0 Violated in 8 structures by 0.12 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 14 assignments used, quality = 0.99: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.6-3.1 3859=65, 1277/534=53...(17) HG2 PRO 109 + H ALA 115 OK 71 100 73 98 3.4-5.7 2.3/1283=52, 2.3/3704=44...(18) HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.1-5.9 HB2 LEU 118 - H ALA 115 far 0 90 0 - 5.2-7.5 QB PRO 75 - H ALA 115 far 0 90 0 - 5.9-20.8 QB GLN 59 - H ALA 115 far 0 100 0 - 6.5-9.5 QB GLU 85 - H ALA 115 far 0 87 0 - 6.9-9.8 QB GLN 105 - H ALA 115 far 0 97 0 - 7.1-11.7 QB GLU 114 - H ALA 415 far 0 98 0 - 7.1-51.8 HB2 PRO 112 - H ALA 415 far 0 99 0 - 7.4-62.6 QB PRO 75 - H ALA 415 far 0 90 0 - 7.9-47.8 QB GLU 67 - H ALA 115 far 0 89 0 - 8.3-14.4 QB GLU 67 - H ALA 415 far 0 89 0 - 8.5-40.1 QB GLU 85 - H ALA 415 far 0 87 0 - 9.3-49.8 Violated in 0 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 11 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.5-3.7 1.8/3704=61, 2.3/573=44...(18) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.2-5.7 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.5-6.0 HB3 GLU 113 - H ALA 415 far 0 85 0 - 6.9-66.8 QB ALA 61 - H ALA 115 far 0 99 0 - 7.6-11.3 HG LEU 96 - H ALA 115 far 0 71 0 - 7.8-11.4 HB2 LYS 80 - H ALA 115 far 0 68 0 - 7.9-20.1 HB3 PRO 112 - H ALA 415 far 0 98 0 - 8.2-62.3 HB2 LYS 80 - H ALA 415 far 0 68 0 - 9.0-67.0 QB ALA 61 - H ALA 415 far 0 99 0 - 9.2-30.5 HB3 PRO 109 - H ALA 415 far 0 95 0 - 9.8-69.6 Violated in 5 structures by 0.07 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 98 2.1-2.3 3.1=78, 1691/565=31...(19) HG LEU 62 - H ALA 115 far 6 63 10 - 3.9-10.9 HG LEU 62 - H ALA 415 far 0 63 0 - 7.6-60.8 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 99 4.0-4.1 3.0/565=67, 3842/567=47...(13) QB ALA 116 - H ALA 415 far 0 89 0 - 9.2-37.1 Violated in 20 structures by 0.30 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 2 out of 14 assignments used, quality = 0.97: QD2 LEU 118 + H ALA 115 OK 85 100 85 100 3.9-6.2 3917=56, 3937/3.0=55...(19) QD1 LEU 118 + H ALA 115 OK 80 81 100 99 4.0-4.4 3942/3.0=57, 2.1/3917=41...(18) QG1 VAL 88 - H ALA 115 far 17 100 18 - 4.8-6.9 QD1 LEU 93 - H ALA 115 poor 17 73 30 79 3.6-6.9 3299=22, 3252/3.1=21...(12) QG1 VAL 77 - H ALA 115 far 0 99 0 - 6.1-21.0 QG1 VAL 88 - H ALA 415 far 0 100 0 - 6.5-35.7 QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.6-11.9 QD2 LEU 86 - H ALA 115 far 0 81 0 - 8.0-13.2 QG2 VAL 77 - H ALA 115 far 0 71 0 - 8.6-19.1 HB3 LEU 96 - H ALA 115 far 0 98 0 - 8.8-11.4 QD2 LEU 118 - H ALA 415 far 0 100 0 - 9.1-42.8 QG1 VAL 77 - H ALA 415 far 0 99 0 - 9.3-42.7 QG2 VAL 77 - H ALA 415 far 0 71 0 - 9.4-42.5 QD1 LEU 118 - H ALA 415 far 0 81 0 - 9.8-41.5 Violated in 1 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.71: QD2 LEU 89 + H ALA 115 OK 71 76 98 96 3.5-5.2 1680/3.1=69, 1279/534=42...(9) QD1 LEU 65 - H ALA 115 far 0 99 0 - 6.3-9.8 QD1 LEU 84 - H ALA 115 far 0 81 0 - 6.6-12.4 QD1 LEU 65 - H ALA 415 far 0 99 0 - 6.8-31.8 QD1 LEU 84 - H ALA 415 far 0 81 0 - 6.8-35.0 QD1 LEU 87 - H ALA 115 far 0 81 0 - 9.3-12.3 QD2 LEU 89 - H ALA 415 far 0 76 0 - 9.4-38.7 QD1 LEU 87 - H ALA 415 far 0 81 0 - 9.7-34.7 Violated in 14 structures by 0.29 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 62 + H ALA 115 OK 95 100 95 100 3.4-7.6 1619/1285=72, 978/565=68...(12) QD1 LEU 62 - H ALA 415 far 5 100 5 - 5.3-35.7 Violated in 6 structures by 0.24 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.68: HB2 ASP 120 + H ALA 117 OK 68 73 95 97 4.9-6.2 1492/2.9=61, ~1485=58...(6) QB TYR 52 - H ALA 117 far 0 100 0 - 9.8-11.6 QB TYR 52 - H ALA 417 far 0 100 0 - 9.9-40.7 Violated in 20 structures by 0.70 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.64: HB2 PRO 58 + H ALA 117 OK 64 100 65 99 4.7-7.2 2132/1294=76...(7) HG2 GLU 114 - H ALA 117 far 15 99 15 - 5.4-7.4 HG2 GLU 67 - H ALA 117 far 0 73 0 - 7.9-18.3 HG2 GLU 60 - H ALA 117 far 0 99 0 - 8.4-13.5 HG2 GLU 85 - H ALA 117 far 0 99 0 - 9.9-14.7 HG2 GLU 114 - H ALA 417 far 0 99 0 - 10.0-70.1 Violated in 17 structures by 1.18 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.54: HB VAL 119 + H ALA 117 OK 40 60 73 92 4.9-6.7 2.1/1298=70, 3960/3.6=41...(6) HG2 PRO 58 + H ALA 117 OK 23 83 33 87 5.4-8.9 2.3/1290=61...(6) HG3 GLU 113 - H ALA 117 far 4 89 5 - 4.8-8.4 HG3 GLU 113 - H ALA 417 far 4 89 5 - 5.1-65.2 HG3 GLU 114 - H ALA 117 far 3 60 5 - 5.0-7.1 HB2 LEU 89 - H ALA 117 far 0 71 0 - 7.4-12.3 HG3 GLU 67 - H ALA 117 far 0 95 0 - 8.0-19.7 HG3 GLU 114 - H ALA 417 far 0 60 0 - 8.5-70.6 HG3 GLU 85 - H ALA 117 far 0 87 0 - 9.9-13.2 Violated in 20 structures by 0.63 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 1 out of 11 assignments used, quality = 0.90: QB GLU 114 + H ALA 117 OK 90 96 100 94 4.7-5.3 2.5/577=73, 3860/533=40...(8) HB2 LEU 118 - H ALA 117 far 17 100 18 - 4.5-6.2 QB GLN 59 - H ALA 117 poor 7 90 28 29 3.1-7.8 2.5/2216=16...(3) QB GLU 67 - H ALA 117 far 5 100 5 - 5.1-16.0 HG2 PRO 109 - H ALA 117 far 0 83 0 - 5.8-8.8 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.1-8.0 QB GLN 59 - H ALA 417 far 0 90 0 - 8.3-44.5 HB2 PRO 112 - H ALA 417 far 0 63 0 - 8.6-63.2 QB GLU 67 - H ALA 417 far 0 100 0 - 8.6-40.7 QB GLU 114 - H ALA 417 far 0 96 0 - 9.0-52.3 HB2 GLU 60 - H ALA 117 far 0 100 0 - 9.7-12.7 Violated in 20 structures by 0.98 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 9 assignments used, quality = 0.96: HG LEU 118 + H ALA 117 OK 96 99 100 97 3.2-4.7 3912/574=79, 974/533=45...(7) HB3 GLU 113 - H ALA 117 far 12 98 13 - 5.1-6.4 HB3 GLU 113 - H ALA 417 far 0 98 0 - 7.3-67.4 HB2 LEU 65 - H ALA 117 far 0 85 0 - 7.8-11.9 HG LEU 122 - H ALA 117 far 0 99 0 - 7.9-9.4 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.0-9.0 HB2 LEU 93 - H ALA 117 far 0 100 0 - 8.7-11.8 HB3 GLU 125 - H ALA 117 far 0 99 0 - 9.8-14.6 HB3 PRO 112 - H ALA 417 far 0 85 0 - 10.0-62.9 Violated in 4 structures by 0.14 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 100 2.3-3.0 1659=90, 981/533=49...(17) QB ALA 116 - H ALA 417 far 0 100 0 - 8.3-37.8 Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 115 + H ALA 117 OK 97 100 100 98 4.2-4.8 1691/533=59, 4.7/1294=40...(12) HG LEU 62 - H ALA 117 far 2 99 3 - 5.0-7.9 HG LEU 62 - H ALA 417 far 0 99 0 - 6.8-61.7 Violated in 20 structures by 0.70 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 2.0-2.1 1695=100, 1694/574=44...(8) QB ALA 63 - H ALA 117 far 4 71 5 - 3.9-10.7 QB ALA 63 - H ALA 417 far 0 71 0 - 6.8-32.4 HG3 ARG 70 - H ALA 117 far 0 100 0 - 7.2-21.2 QG ARG 108 - H ALA 117 far 0 100 0 - 9.3-12.1 HB2 LEU 96 - H ALA 117 far 0 83 0 - 9.3-11.7 QG ARG 108 - H ALA 417 far 0 100 0 - 9.6-54.7 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 2 out of 9 assignments used, quality = 0.95: QD2 LEU 118 + H ALA 117 OK 88 97 93 99 3.4-5.8 3916/574=82, 2.1/1293=76...(6) QD1 LEU 118 + H ALA 117 OK 58 63 100 93 4.4-5.2 2.1/1293=76, 4.9/574=59...(4) QD1 ILE 100 - H ALA 117 far 0 73 0 - 6.9-10.0 QG1 VAL 88 - H ALA 417 far 0 100 0 - 7.0-36.3 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.0-10.4 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.9-9.9 QG1 VAL 77 - H ALA 117 far 0 100 0 - 8.3-23.6 HB3 LEU 96 - H ALA 117 far 0 90 0 - 9.3-11.5 QD2 LEU 118 - H ALA 417 far 0 97 0 - 9.8-43.5 Violated in 4 structures by 0.07 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.55: QG1 VAL 119 + H ALA 117 OK 55 65 98 86 4.6-6.0 2.1/1291=49, 3883/3.6=38...(7) QG2 VAL 88 - H ALA 417 far 0 98 0 - 7.5-34.4 QG2 VAL 88 - H ALA 117 far 0 98 0 - 9.3-11.3 Violated in 20 structures by 0.55 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H ALA 117 OK 100 100 100 100 4.0-5.8 1619/1294=95, 978/533=75...(12) QD1 LEU 62 - H ALA 417 far 5 100 5 - 4.3-36.2 Violated in 3 structures by 0.08 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 21 assignments used, quality = 0.95: QB ARG 123 + H ARG 123 OK 92 96 100 97 2.1-2.9 3.5=60, 2.5/3565=33...(15) HG LEU 122 + H ARG 123 OK 32 65 58 84 1.9-4.7 3.0/1884=24, 4.3/3985=24...(13) HG LEU 118 - H LEU 118 poor 19 24 100 80 1.4-2.8 4.8=23, 888/3.0=21...(10) HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.8-6.1 HB VAL 104 - H LEU 118 far 0 46 0 - 4.9-7.0 HB3 GLU 125 - H ARG 123 far 0 68 0 - 5.1-7.7 HG LEU 122 - H LEU 118 far 0 24 0 - 5.5-7.8 HB VAL 104 - H ARG 123 far 0 100 0 - 6.1-8.1 QG PRO 75 - H LEU 118 far 0 27 0 - 6.2-23.9 QB ARG 70 - H LEU 118 far 0 36 0 - 6.4-19.3 HB3 PRO 126 - H ARG 123 far 0 83 0 - 7.0-12.1 HG LEU 118 - H ARG 123 far 0 65 0 - 7.2-9.0 HB3 PRO 126 - H LEU 118 far 0 33 0 - 8.0-17.6 QB GLU 76 - H LEU 118 far 0 22 0 - 8.0-27.1 QB ARG 123 - H LEU 118 far 0 41 0 - 8.5-9.6 HB3 GLU 125 - H LEU 118 far 0 26 0 - 8.8-12.9 QG PRO 75 - H LEU 418 far 0 27 0 - 8.9-47.7 QB ARG 70 - H LEU 418 far 0 36 0 - 9.0-43.8 HB3 GLN 101 - H ARG 123 far 0 97 0 - 9.6-12.0 HB2 LEU 65 - H LEU 118 far 0 38 0 - 9.6-13.8 HB3 GLN 101 - H LEU 118 far 0 42 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 3 out of 11 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 99 100 100 99 1.9-4.0 2.5/4048=52, 3565=50...(13) HB2 LEU 122 + H ARG 123 OK 69 73 100 94 2.3-4.0 3.0/3985=43, 4.5=36...(15) HB ILE 100 + H ARG 123 OK 22 98 45 51 3.1-7.2 ~3484=13, 1231/2.9=10...(11) HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.8-6.8 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.8-7.4 HG2 ARG 103 - H ARG 123 far 0 98 0 - 6.3-9.0 HG2 ARG 103 - H LEU 118 far 0 43 0 - 7.5-12.7 HB ILE 100 - H LEU 118 far 0 43 0 - 7.9-10.1 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.9-10.8 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.6-11.8 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.9-13.7 Violated in 5 structures by 0.03 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 5 out of 11 assignments used, quality = 1.00: QD2 LEU 122 + H ARG 123 OK 97 98 100 99 2.7-4.8 3991/593=47, 3079/609=47...(18) QD1 LEU 122 + H ARG 123 OK 97 99 100 98 3.6-4.6 3995/593=54, 4014/4.5=44...(19) QD1 ILE 100 + H ARG 123 OK 67 100 80 83 3.2-5.8 3484/2.9=41, 2729/612=34...(12) QG2 ILE 100 + H ARG 123 OK 44 76 85 69 3.3-5.6 ~3484=18, 4039/4048=17...(12) QQG VAL 104 + H LEU 118 OK 26 46 100 57 3.2-5.0 3593/4.1=26, 3578/3.0=20...(5) QD1 LEU 122 - H LEU 118 poor 15 44 35 - 4.5-6.0 QQG VAL 104 - H ARG 123 far 2 100 3 - 4.8-7.1 QG2 ILE 100 - H LEU 118 far 0 29 0 - 5.5-9.2 QD1 ILE 100 - H LEU 118 far 0 46 0 - 5.6-9.1 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.5-8.2 QG1 VAL 77 - H LEU 118 far 0 26 0 - 8.7-25.2 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 18 assignments used, quality = 0.98: HB2 LEU 118 + H LEU 118 OK 98 100 100 98 2.2-3.6 4.1=57, 3.0/3912=48...(12) QB GLU 67 - H LEU 118 far 5 100 5 - 4.4-18.1 QB GLN 59 - H LEU 118 far 5 98 5 - 4.4-9.8 QB GLU 114 - H LEU 118 far 0 100 0 - 4.9-6.0 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.1-8.1 HG3 PRO 97 - H ARG 123 far 0 34 0 - 5.3-8.8 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.7-8.8 QB GLN 59 - H ARG 123 far 0 43 0 - 7.6-11.9 QB GLN 105 - H LEU 118 far 0 73 0 - 7.8-11.1 QB PRO 75 - H LEU 118 far 0 57 0 - 8.1-25.2 QB GLU 67 - H ARG 123 far 0 46 0 - 8.2-21.7 QB GLU 67 - H LEU 418 far 0 100 0 - 8.3-41.8 QB GLU 114 - H LEU 418 far 0 100 0 - 8.8-53.4 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.9-9.9 HB2 GLU 60 - H ARG 123 far 0 45 0 - 9.1-16.6 HG3 PRO 98 - H ARG 123 far 0 36 0 - 9.9-14.4 QB GLN 71 - H LEU 118 far 0 78 0 - 9.9-23.0 HG3 PRO 97 - H LEU 118 far 0 85 0 - 9.9-11.8 Violated in 7 structures by 0.02 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 99 2.4-2.9 1694=97, 1695/574=68 HG3 ARG 70 - H LEU 118 far 0 97 0 - 7.0-23.3 QB ALA 117 - H ARG 123 far 0 46 0 - 7.4-8.5 HB2 LEU 96 - H ARG 123 far 0 24 0 - 8.4-11.4 QG ARG 108 - H LEU 118 far 0 97 0 - 8.5-11.4 HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 14 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.8-4.0 3916=85, 887/3.0=63...(16) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 3.2-3.6 2.1/3916=61, 3921=61...(14) QG2 ILE 100 - H ARG 123 poor 15 42 63 58 3.3-5.6 ~3484=15, 625/4044=13...(11) QD2 LEU 118 - H ARG 123 far 0 46 0 - 5.2-8.6 QG2 ILE 100 - H LEU 118 far 0 97 0 - 5.5-9.2 QD1 LEU 93 - H LEU 118 far 0 73 0 - 5.9-8.7 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.4-8.4 HB3 LEU 96 - H ARG 123 far 0 43 0 - 7.8-11.3 QG1 VAL 88 - H LEU 418 far 0 100 0 - 8.5-37.4 QG1 VAL 88 - H LEU 118 far 0 100 0 - 8.5-10.8 QD1 LEU 93 - H ARG 123 far 0 28 0 - 8.6-12.0 QG1 VAL 77 - H LEU 118 far 0 99 0 - 8.7-25.2 HB3 LEU 96 - H LEU 118 far 0 98 0 - 9.0-10.6 QD2 LEU 118 - H LEU 418 far 0 100 0 - 10.0-44.5 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 3 assignments used, quality = 0.00: HD2 ARG 66 - H VAL 119 far 2 99 3 - 6.8-16.2 HB2 PHE 92 - H VAL 119 far 0 81 0 - 8.2-9.7 HB3 PHE 92 - H VAL 119 far 0 57 0 - 9.1-10.3 Violated in 20 structures by 2.67 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 119 far 0 97 0 - 8.7-13.8 QB TYR 52 - H VAL 419 far 0 97 0 - 9.5-40.0 Violated in 20 structures by 4.92 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.34: QG GLN 107 + H VAL 119 OK 34 92 63 60 4.8-8.2 3936/1313=29...(3) HG3 GLN 59 - H VAL 119 far 5 100 5 - 5.0-10.5 HG3 GLN 64 - H VAL 119 far 0 60 0 - 8.9-16.5 HG2 GLU 113 - H VAL 419 far 0 96 0 - 9.5-64.1 HG2 GLU 113 - H VAL 119 far 0 96 0 - 9.6-11.3 Violated in 20 structures by 1.68 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 2 out of 10 assignments used, quality = 0.92: HB VAL 119 + H VAL 119 OK 89 90 100 99 2.2-3.6 3967=74, 2.1/1312=67...(10) HG2 PRO 58 + H VAL 119 OK 25 99 35 73 4.0-8.0 2.3/2171=22, 606/3969=20...(9) HG3 GLU 114 - H VAL 119 far 0 90 0 - 7.0-10.1 HG2 PRO 97 - H VAL 119 far 0 57 0 - 7.3-9.3 HG3 GLU 67 - H VAL 119 far 0 100 0 - 7.7-21.5 HG3 GLU 113 - H VAL 119 far 0 57 0 - 8.8-11.7 QG GLU 54 - H VAL 419 far 0 97 0 - 8.9-41.8 HB2 LEU 89 - H VAL 119 far 0 96 0 - 8.9-13.2 QG GLU 54 - H VAL 119 far 0 97 0 - 9.0-15.7 HG3 GLU 113 - H VAL 419 far 0 57 0 - 9.1-64.5 Violated in 3 structures by 0.04 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.67: HB2 LEU 118 + H VAL 119 OK 67 71 100 95 2.4-4.2 1.8/1311=68, 4.1/531=42...(6) QB GLU 67 - H VAL 119 far 0 73 0 - 5.9-17.8 HB2 GLU 60 - H VAL 119 far 0 83 0 - 9.6-13.7 Violated in 17 structures by 0.56 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.71: HB3 LEU 118 + H VAL 119 OK 71 73 100 97 2.5-4.1 1.8/1310=75, 4.5=46...(6) Violated in 6 structures by 0.10 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.8-3.0 3969=98, 2.1/3967=52...(13) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 95 99 100 96 2.4-4.3 3.2/1310=47, 3921/531=45...(8) QD2 LEU 118 + H VAL 119 OK 94 97 100 96 2.9-4.3 887/3.6=48, 3916/531=47...(8) QG2 ILE 100 - H VAL 119 poor 15 71 33 66 3.6-7.1 1610/4.1=27...(7) QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.1-8.4 HB3 LEU 96 - H VAL 119 far 0 100 0 - 6.5-8.5 QG1 VAL 88 - H VAL 119 far 0 87 0 - 8.6-11.1 QG1 VAL 88 - H VAL 419 far 0 87 0 - 10.0-35.7 Violated in 16 structures by 0.25 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H VAL 119 OK 93 93 100 100 4.3-5.8 3319/1312=82...(10) Violated in 11 structures by 0.27 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 96 + H VAL 119 OK 96 99 98 100 4.8-6.2 3949/1312=91, 3351=87...(9) Violated in 13 structures by 0.26 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 2 out of 8 assignments used, quality = 0.99: HB VAL 119 + H GLY 121 OK 98 100 100 98 4.4-4.8 3968/597=67, 3.0/621=61...(5) HG2 PRO 58 + H GLY 121 OK 76 99 90 85 4.5-9.2 1566=44, 805/597=32...(6) HG3 GLU 67 - H GLY 121 far 2 93 3 - 4.8-23.9 HG2 PRO 97 - H GLY 121 far 0 90 0 - 8.5-10.3 HB2 GLN 64 - H GLY 121 far 0 92 0 - 9.3-19.8 HG3 GLU 114 - H GLY 121 far 0 100 0 - 9.3-12.7 QG GLU 54 - H GLY 121 far 0 100 0 - 9.5-15.6 QG GLU 54 - H GLY 421 far 0 100 0 - 10.0-44.5 Violated in 4 structures by 0.02 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 4.0-4.7 1324/592=81, 3.0/1319=61...(12) HG LEU 118 + H GLY 121 OK 31 100 33 95 5.2-6.1 888/619=56, 3943/621=43...(7) HB3 GLU 125 - H GLY 121 far 10 100 10 - 4.4-9.4 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.4-10.2 Violated in 17 structures by 0.09 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.88: HB2 LEU 122 + H GLY 121 OK 88 89 100 99 4.2-4.6 1326/592=83, 3.0/1318=48...(12) QB ARG 66 - H GLY 121 far 0 100 0 - 7.7-16.6 HB3 PRO 109 - H GLY 121 far 0 81 0 - 8.1-11.0 HG LEU 96 - H GLY 121 far 0 98 0 - 8.7-11.5 QB ALA 61 - H GLY 121 far 0 63 0 - 9.7-10.9 Violated in 17 structures by 0.11 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.84: QB ALA 117 + H GLY 121 OK 84 100 100 84 4.4-5.1 1490/1495=61, 4.6/619=58 HB2 LEU 96 - H GLY 121 far 0 65 0 - 9.3-12.0 Violated in 9 structures by 0.06 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.82: QG1 VAL 119 + H GLY 121 OK 82 83 100 99 4.9-5.2 4.3/597=77, 3.2/621=74...(7) Violated in 11 structures by 0.02 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 4 out of 7 assignments used, quality = 0.95: QD1 LEU 122 + H GLY 121 OK 77 78 100 99 4.0-5.0 3.2/1319=56, 3995/592=54...(9) QD2 LEU 118 + H GLY 121 OK 56 73 88 87 4.5-5.9 4.1/619=52, 3917=30...(6) QQG VAL 104 + H GLY 121 OK 34 85 70 57 4.6-6.5 3585/617=32...(7) QD2 LEU 122 + H GLY 121 OK 28 76 38 98 5.2-5.9 3.2/1319=56, 2.1/1318=53...(10) QD1 ILE 100 - H GLY 121 poor 13 97 28 50 4.4-7.1 2730/621=38, 3.2/1676=9...(6) QG2 ILE 100 - H GLY 121 far 12 98 13 - 5.1-7.4 HB3 LEU 96 - H GLY 121 far 0 60 0 - 9.1-11.0 Violated in 6 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 120 + H LEU 122 OK 93 95 100 99 5.1-6.1 1493/592=76, 3.0/614=73...(4) Violated in 20 structures by 1.03 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 5 assignments used, quality = 0.98: HG LEU 122 + H LEU 122 OK 98 99 100 99 2.2-3.0 2.1/3995=46, 3.0/1326=44...(17) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.7-8.2 HB3 ARG 103 - H LEU 122 far 0 97 0 - 5.1-8.2 HG LEU 118 - H LEU 122 far 0 99 0 - 5.4-7.0 HB3 GLN 101 - H LEU 122 far 0 76 0 - 9.9-12.1 Violated in 3 structures by 0.03 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.1-2.5 1.8/1327=58, 3.0/1324=45...(22) HG LEU 96 - H LEU 122 far 0 98 0 - 8.1-10.8 HB3 PRO 109 - H LEU 122 far 0 81 0 - 8.8-11.8 QB ARG 66 - H LEU 122 far 0 100 0 - 9.6-18.1 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.4-3.7 1.8/1326=78, 3.0/1324=55...(19) HG12 ILE 100 - H LEU 122 far 15 100 15 - 4.3-8.2 QB ALA 63 - H LEU 122 far 0 60 0 - 5.7-15.3 Violated in 20 structures by 0.37 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H LEU 122 OK 99 100 100 99 4.7-5.2 3958/616=80, 2.1/3978=60...(6) Violated in 20 structures by 0.32 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 2.8-3.7 3995=74, 2.1/1324=68...(19) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 3.6-4.1 2.1/1324=68, 2.1/3995=55...(20) QQG VAL 104 - H LEU 122 far 12 100 13 - 4.1-6.2 QG2 ILE 100 - H LEU 122 far 8 76 10 - 4.3-6.3 QD1 ILE 100 - H LEU 122 far 7 100 8 - 4.1-6.1 Violated in 19 structures by 0.13 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.96: QG GLU 125 + H GLU 125 OK 94 96 100 98 2.3-4.4 2.5/1334=83, 4.5=81...(4) HB2 PRO 126 + H GLU 125 OK 34 100 38 90 4.4-7.6 3.0/606=52, ~4082=34...(6) QG GLU 99 - H GLU 125 far 4 78 5 - 5.4-10.2 QB GLN 107 - H GLU 125 far 0 89 0 - 8.7-17.2 Violated in 0 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.6-4.1 3.8=100 QG PRO 126 + H GLU 125 OK 34 100 38 91 4.1-6.1 2.2/606=52, ~4082=40...(7) QB GLU 99 - H GLU 125 far 0 87 0 - 6.5-11.5 HB3 PRO 97 - H GLU 125 far 0 60 0 - 8.9-14.9 HB3 PRO 58 - H GLU 125 far 0 97 0 - 9.4-15.6 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.86: HB3 GLU 125 + H GLU 125 OK 86 99 100 87 2.1-3.4 3.8=71, 2.5/1332=32...(4) HG LEU 122 - H GLU 125 far 0 99 0 - 5.1-9.0 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.5-13.5 HG LEU 118 - H GLU 125 far 0 99 0 - 9.4-13.5 Violated in 1 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 1.9-4.6 4.8=85, 3.4/605=82...(4) Violated in 1 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.70: HB3 ARG 124 + H GLU 125 OK 70 71 100 99 2.0-4.6 3.0/605=79, 4.7=73...(4) HG2 ARG 123 - H GLU 125 far 17 100 18 - 4.3-8.4 HB2 LEU 122 - H GLU 125 lone 0 73 55 0 4.8-8.6 HG2 ARG 103 - H GLU 125 far 0 98 0 - 6.2-13.0 HB ILE 100 - H GLU 125 far 0 98 0 - 6.5-11.2 Violated in 6 structures by 0.04 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.73: HB3 GLU 125 + H ARG 124 OK 50 99 100 51 3.5-5.1 1334/589=51 HG LEU 122 + H ARG 124 OK 47 99 53 89 4.4-6.9 2.1/3079=76, 3989/591=38...(5) HB3 ARG 103 - H ARG 124 far 0 97 0 - 6.7-11.9 HG LEU 118 - H ARG 124 far 0 99 0 - 9.4-11.4 Violated in 14 structures by 0.15 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.95: HB3 ARG 124 + H ARG 124 OK 92 96 100 97 2.5-3.7 4.0=70, 2.5/1339=53...(8) HG2 ARG 123 + H ARG 124 OK 34 97 50 70 3.4-5.4 4034/3.6=46, 4044/591=39...(4) HB ILE 100 - H ARG 124 far 0 100 0 - 5.7-9.8 HG2 ARG 103 - H ARG 124 far 0 78 0 - 7.2-10.5 Violated in 1 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.79: QG ARG 124 + H ARG 124 OK 79 81 100 98 2.1-4.1 4.5=68, 573/3.0=57...(7) Violated in 5 structures by 0.02 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 122 + H ARG 124 OK 93 98 95 99 4.2-6.4 3079=95, 3992/591=64...(6) QD1 LEU 122 + H ARG 124 OK 89 99 90 100 5.6-6.9 2.1/3079=99, 2.1/1337=47...(4) QD1 ILE 100 + H ARG 124 OK 38 100 45 85 5.2-7.9 3484/3.6=69, 4039/4.0=32...(5) QG2 ILE 100 - H ARG 124 poor 20 76 58 45 5.0-7.8 4039/4.0=25, 4021/3.6=12...(4) QQG VAL 104 - H ARG 124 far 0 100 0 - 6.7-8.9 Violated in 2 structures by 0.02 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 2.9-5.3 1789/315=74, 4.9/291=51...(12) Violated in 11 structures by 0.09 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 99 1.8-5.7 2.1/1224=75, 1231/1.7=66...(9) QD1 LEU 89 - HE21 GLN 105 far 15 100 15 - 4.6-8.9 Violated in 3 structures by 0.09 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 3 out of 14 assignments used, quality = 0.94: HB2 LEU 45 + H ARG 44 OK 70 83 93 92 4.4-6.2 3.7/124=61, 1875/3.6=50...(5) HB3 GLU 53 + H GLU 54 OK 70 70 100 99 3.6-4.4 4.6=83, 3.0/721=75...(9) HB3 GLU 41 + H ARG 44 OK 38 83 58 80 4.2-6.0 3.0/128=67, 4.5/579=39 QB ARG 48 - H ARG 44 poor 11 99 25 46 4.3-6.2 ~745=26, 685/124=18, 665/127=11 HG3 ARG 123 - H GLU 54 far 0 55 0 - 7.3-17.6 QB LEU 84 - H ARG 344 far 0 83 0 - 7.8-35.0 QE MET 83 - H ARG 44 far 0 100 0 - 7.9-20.6 HB2 LEU 86 - H ARG 44 far 0 97 0 - 8.1-27.8 QB LEU 84 - H ARG 44 far 0 83 0 - 8.2-22.7 HB2 LEU 45 - H ARG 344 far 0 83 0 - 9.2-38.6 HG2 ARG 78 - H ARG 44 far 0 99 0 - 9.3-25.0 QE MET 83 - H ARG 344 far 0 100 0 - 9.4-27.0 HG3 ARG 123 - H GLU 354 far 0 55 0 - 9.7-61.8 HB3 ARG 74 - H ARG 44 far 0 78 0 - 10.0-19.5 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 11 assignments used, quality = 0.79: QG GLU 54 + H GLU 54 OK 79 82 100 96 1.8-2.5 101/2.9=73, 4.6=64...(7) HG2 PRO 97 - H GLU 54 far 11 63 18 - 4.7-19.8 HG2 PRO 58 - H GLU 354 far 4 81 5 - 3.6-57.4 HG2 PRO 40 - H ARG 44 far 2 100 3 - 4.4-8.5 HG2 PRO 97 - H GLU 354 far 0 63 0 - 7.6-60.3 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.6-11.0 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.0-11.7 HB VAL 119 - H GLU 354 far 0 81 0 - 8.4-57.3 HB VAL 119 - H GLU 54 far 0 81 0 - 8.5-15.0 HG3 GLU 76 - H ARG 44 far 0 85 0 - 8.9-25.1 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.68: QE PHE 47 + HE ARG 48 OK 68 71 98 99 4.4-6.0 2.2/1346=71, 1982/2.5=64...(6) HZ2 TRP 72 - HE ARG 348 far 3 60 5 - 5.1-50.9 HH2 TRP 72 - HE ARG 48 lone 3 100 28 9 5.5-10.8 1982/2.5=4, 1988/3.2=2 HH2 TRP 72 - HE ARG 348 far 0 100 0 - 6.6-49.4 HZ2 TRP 72 - HE ARG 48 far 0 60 0 - 6.7-11.8 Violated in 19 structures by 0.34 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.36: HZ PHE 47 + HE ARG 48 OK 36 83 48 92 4.9-7.7 2.2/1345=74, ~1982=46...(4) HD1 TRP 72 - HE ARG 348 far 2 76 3 - 4.6-49.5 H LEU 86 - HE ARG 48 far 0 97 0 - 6.8-26.4 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.7-15.3 H LEU 86 - HE ARG 348 far 0 97 0 - 9.5-54.7 Violated in 20 structures by 1.68 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 9 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.0 3.2=100 HG LEU 45 - HE ARG 48 far 5 95 5 - 5.2-10.2 QB ALA 43 - HE ARG 48 far 2 85 3 - 5.4-10.0 QG ARG 46 - HE ARG 48 far 0 85 0 - 6.6-11.2 QB ALA 95 - HE ARG 48 far 0 90 0 - 6.8-26.2 QB ALA 43 - HE ARG 348 far 0 85 0 - 7.3-19.8 QB ALA 95 - HE ARG 348 far 0 90 0 - 8.1-21.0 HG LEU 45 - HE ARG 348 far 0 95 0 - 8.5-40.8 QG ARG 46 - HE ARG 348 far 0 85 0 - 8.6-22.9 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 12 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 2.4-4.1 4.3=100 HB3 GLU 41 - HE ARG 348 far 2 87 3 - 5.3-43.7 HB2 LEU 45 - HE ARG 48 far 2 78 3 - 5.9-10.0 HG LEU 86 - HE ARG 48 far 0 63 0 - 6.3-28.6 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 6.5-13.8 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 6.7-28.9 QB LEU 84 - HE ARG 48 far 0 78 0 - 7.6-22.0 HG LEU 86 - HE ARG 348 far 0 63 0 - 7.7-53.4 QE MET 83 - HE ARG 48 far 0 100 0 - 9.0-19.8 HB2 LEU 86 - HE ARG 348 far 0 95 0 - 9.0-55.0 HB2 LEU 45 - HE ARG 348 far 0 78 0 - 9.3-40.2 QB ARG 48 - HE ARG 348 far 0 100 0 - 9.6-28.0 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 2.5-4.7 1173/2.5=96, 6.3=60...(5) HD2 PRO 40 - HE ARG 48 far 0 96 0 - 7.3-17.2 HA GLU 81 - HE ARG 48 far 0 100 0 - 8.0-25.5 HD3 PRO 112 - HE ARG 48 far 0 65 0 - 10.0-24.6 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 4 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 - 8.6-9.5 HG3 GLU 67 - HA PRO 38 far 0 95 0 - 9.3-24.6 HG3 GLU 67 - HA PRO 338 far 0 95 0 - 9.4-35.4 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.81: * QG PRO 38 + HA PRO 38 OK 81 100 100 81 3.5-3.5 3.5=70, 1522/4.9=22, 645/3.6=20 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 7.6-10.4 HG LEU 68 - HA PRO 38 far 0 99 0 - 8.1-22.0 HG LEU 68 - HA PRO 338 far 0 99 0 - 8.8-33.5 Violated in 20 structures by 0.39 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 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 4 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 6.0-21.7 HG LEU 68 - HB2 PRO 338 far 0 99 0 - 6.5-34.6 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 7.0-11.3 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 56 65 93 93 2.0-14.1 3.9/51=75, 2633/1631=47...(6) HA ARG 44 - HA PRO 40 far 5 100 5 - 6.1-8.7 HB3 TRP 72 - HA PRO 340 far 3 65 5 - 4.2-44.3 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 3.9-4.0 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.3-9.0 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 8.5-27.5 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 8.5-18.6 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 HA ARG 48 - HA PRO 40 far 0 97 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 5.5-24.6 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.2-9.0 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 8.7-16.2 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 ARG 48 - QB PRO 40 far 0 97 0 - 7.6-12.8 HA GLU 81 - QB PRO 40 far 0 96 0 - 9.9-20.9 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 - 9.8-24.9 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 38 - HA GLU 41 far 5 99 5 - 5.3-9.3 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 11 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-3.0 3.0=100 QB ARG 48 - HA GLU 41 far 5 95 5 - 3.9-9.0 HG LEU 87 - HA GLU 41 far 0 95 0 - 5.9-32.0 HG LEU 87 - HA GLU 341 far 0 95 0 - 6.2-48.5 QE MET 83 - HA GLU 41 far 0 78 0 - 7.9-21.7 HG2 ARG 78 - HA GLU 41 far 0 65 0 - 8.2-28.1 HG LEU 86 - HA GLU 41 far 0 97 0 - 8.6-29.1 HG LEU 86 - HA GLU 341 far 0 97 0 - 8.8-51.6 QE MET 83 - HA GLU 341 far 0 78 0 - 9.0-27.3 QB ARG 48 - HA GLU 341 far 0 95 0 - 9.2-27.0 HB3 ARG 74 - HA GLU 41 far 0 100 0 - 9.3-22.8 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 2.6-4.0 4.2=98, 26/3.0=87...(6) HB2 LEU 87 - HA GLU 41 far 0 97 0 - 6.2-30.9 HB2 LEU 87 - HA GLU 341 far 0 97 0 - 8.1-48.0 Violated in 0 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 87 - HB2 GLU 341 far 0 60 0 - 9.0-47.0 HA LEU 87 - HB2 GLU 41 far 0 60 0 - 9.6-32.8 Violated in 0 structures by 0.00 A. Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A): 1 out of 9 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 - 5.3-10.7 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 7.0-33.8 QB ARG 48 - HB2 GLU 341 far 0 95 0 - 7.5-24.9 HG LEU 87 - HB2 GLU 341 far 0 95 0 - 8.2-46.0 QE MET 83 - HB2 GLU 41 far 0 78 0 - 8.8-23.1 HG2 ARG 78 - HB2 GLU 41 far 0 65 0 - 8.9-30.9 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 9.5-30.8 QE MET 83 - HB2 GLU 341 far 0 78 0 - 9.9-25.6 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.81: * HG2 GLU 41 + HB2 GLU 41 OK 81 100 100 81 2.2-2.5 3.0=65, 734/736=30, 22/3.0=21 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 7.8-32.7 Violated in 0 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 79 - HB3 ARG 74 far 2 70 3 - 5.1-14.8 HB2 SER 79 - HB3 ARG 74 far 0 70 0 - 6.9-14.6 HA PRO 109 - HB3 ARG 74 far 0 92 0 - 7.0-25.3 HA PRO 109 - HB3 ARG 374 far 0 92 0 - 7.9-65.4 HA GLU 41 - HB3 ARG 74 far 0 93 0 - 9.3-22.8 HA LEU 87 - HB3 GLU 341 far 0 60 0 - 9.5-47.4 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 9.7-33.5 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 QG PRO 38 - HB3 GLU 41 far 5 99 5 - 2.7-9.9 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 4.6-9.6 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 8.3-22.5 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.8-3.0 3.0=100 QB GLN 107 - HB3 ARG 74 far 0 78 0 - 6.2-25.6 QB GLN 107 - HB3 ARG 374 far 0 78 0 - 6.8-47.6 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 8.4-33.2 HG2 GLU 41 - HB3 ARG 74 far 0 93 0 - 8.8-25.4 HB2 LEU 87 - HB3 GLU 341 far 0 97 0 - 9.9-46.7 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): 2 out of 4 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 + HA ALA 43 OK 60 96 100 62 3.7-3.9 698/3.0=32, 33=28...(8) QB ALA 42 - HA ALA 343 far 0 96 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 3 out of 8 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 43 + QB ALA 42 OK 57 96 100 59 3.7-3.9 32=30, 3.0/698=27...(8) HA2 GLY 39 + QB ALA 42 OK 49 100 85 58 2.5-5.0 1504=20, 1.8/1510=18...(7) HA LEU 68 - QB ALA 342 far 0 99 0 - 6.9-13.7 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.4-14.7 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.0-9.8 HA ALA 43 - QB ALA 342 far 0 96 0 - 8.9-12.1 HA GLU 90 - QB ALA 102 far 0 45 0 - 9.3-12.2 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): 2 out of 15 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 OK 51 94 85 64 2.0-5.2 2.1/1581=39, 3.0/1583=21...(6) HG LEU 45 - HA ALA 43 far 10 99 10 - 3.7-7.3 HG LEU 45 - HA ALA 343 far 0 99 0 - 4.6-36.4 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.9-5.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.0-10.0 HG LEU 45 - HA ALA 342 far 0 94 0 - 6.3-35.7 QB ALA 43 - HA ALA 343 far 0 100 0 - 6.7-16.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.8-9.2 QG ARG 48 - HA ALA 343 far 0 98 0 - 7.6-23.8 QG ARG 74 - HA ALA 42 far 0 68 0 - 8.5-19.6 QG ARG 48 - HA ALA 342 far 0 92 0 - 8.8-22.9 QG ARG 74 - HA ALA 43 far 0 76 0 - 8.9-15.9 QB ALA 43 - HA ALA 342 far 0 96 0 - 9.5-15.3 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 poor 19 83 23 - 3.4-11.7 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 4.4-7.8 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.9-5.0 HA LEU 68 - QB ALA 343 far 0 83 0 - 5.3-17.6 HA ALA 43 - QB ALA 343 far 0 100 0 - 6.7-16.0 HA GLU 90 - QB ALA 43 far 0 97 0 - 8.5-22.7 HA ALA 42 - QB ALA 343 far 0 96 0 - 9.5-15.3 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 7 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 96 100 100 97 2.2-3.0 3.0=88, 884/883=38...(11) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 4.7-8.8 HB3 LEU 45 - HB2 LEU 345 far 0 100 0 - 6.1-34.5 HG LEU 62 - HB2 LEU 362 far 0 100 0 - 7.2-55.5 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 8.1-33.6 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 8.8-58.4 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-2.6 3.0=100 QG ARG 66 - HB2 LEU 62 poor 9 73 55 22 2.6-6.1 2417/3.0=7, ~1290=4...(6) QG ARG 48 - HB2 LEU 45 far 5 100 5 - 4.6-7.0 HG LEU 45 - HB2 LEU 345 far 0 100 0 - 4.8-35.0 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.1-6.4 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 7.5-13.9 QB ALA 43 - HB2 LEU 345 far 0 99 0 - 7.6-15.0 QG ARG 48 - HB2 LEU 345 far 0 100 0 - 8.9-22.4 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 9.0-25.6 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 9.2-38.0 HG2 LYS 80 - HB2 LEU 62 far 0 99 0 - 9.3-21.8 QG ARG 74 - HB2 LEU 62 far 0 60 0 - 9.7-16.5 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 4 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 poor 17 65 53 50 3.9-5.2 ~1958=10, 685/3.7=9...(9) HB2 LEU 45 - HB3 LEU 345 far 0 100 0 - 6.1-34.5 QB ARG 48 - HB3 LEU 345 far 0 65 0 - 9.4-22.8 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 45 - HB3 LEU 345 far 3 100 3 - 4.4-34.9 QG ARG 48 - HB3 LEU 45 far 2 100 3 - 4.8-6.6 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.5-7.2 QB ALA 43 - HB3 LEU 345 far 0 99 0 - 7.2-14.8 QG ARG 48 - HB3 LEU 345 far 0 100 0 - 9.7-22.2 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 8 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 5.2-7.7 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 5.9-10.4 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 6.3-61.5 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.1-8.1 QB ARG 46 - HA ARG 346 far 0 100 0 - 7.2-19.0 HG LEU 118 - HA GLN 59 far 0 53 0 - 8.2-10.0 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 9.8-57.1 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.8 1167=95, 2.1/53=50...(9) QG ARG 48 - HA ARG 46 far 0 60 0 - 5.4-6.7 QG ARG 46 - HA ARG 346 far 0 100 0 - 8.9-21.0 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 4 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 1.9-4.1 2.1/52=88, 4.4=87...(8) HB2 PHE 47 - HA ARG 46 far 0 85 0 - 6.0-6.5 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 6.1-8.7 QD ARG 46 - HA ARG 346 far 0 100 0 - 8.3-20.1 Violated in 1 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 2.1-2.5 2.5=100 HA ILE 100 - HB3 ARG 103 poor 20 29 70 - 1.9-5.4 QA GLY 127 - HB3 ARG 103 far 9 54 18 - 3.5-15.1 QA GLY 106 - HB3 ARG 103 far 2 30 8 - 4.6-6.7 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 7.1-9.7 HA ARG 46 - QB ARG 346 far 0 100 0 - 7.2-19.0 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.4-8.1 HA GLN 71 - QB ARG 46 far 0 100 0 - 8.1-11.8 HA GLN 91 - QB ARG 46 far 0 97 0 - 8.5-27.9 HA GLN 91 - QB ARG 346 far 0 97 0 - 9.7-25.8 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.4-7.3 QG ARG 46 - QB ARG 346 far 0 100 0 - 6.9-07.0 QG ARG 48 - QB ARG 346 far 0 60 0 - 7.2-07.8 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 3 out of 9 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.4 2.9=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.0-3.4 3.4=94, ~448=41...(14) HB2 PHE 47 + QB ARG 46 OK 48 85 85 67 4.2-5.1 4.0/677=33, 2483/2505=20...(7) HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.4-8.4 QD ARG 46 - QB ARG 346 far 0 100 0 - 6.7-07.3 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.6-11.4 HB2 PHE 47 - QB ARG 346 far 0 85 0 - 8.3-21.5 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.6-14.1 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 50 + HA PHE 47 OK 90 93 100 96 2.6-5.1 2013/2486=67...(8) QD ARG 46 + HA PHE 47 OK 76 85 100 89 2.3-6.7 ~677=56, 661/658=53...(6) Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 8.6-23.1 HB3 PHE 92 - HA PHE 347 far 0 90 0 - 9.6-45.9 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 92 - HB2 PHE 347 far 0 90 0 - 8.2-47.6 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 8.2-21.0 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.6-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 8.6-23.1 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 9.3-12.9 HA PHE 47 - HB3 PHE 392 far 0 67 0 - 9.6-45.9 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 2 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 OK 32 93 50 69 4.2-7.0 2013/2496=30, 297/2.7=28...(6) QD ARG 46 - HB3 PHE 47 far 6 85 8 - 3.0-6.5 HB2 PHE 50 - HB3 PHE 92 far 3 57 5 - 5.6-20.9 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 7.0-47.0 HB2 PHE 47 - HB3 PHE 392 far 0 67 0 - 8.2-47.6 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 8.2-21.0 QD ARG 46 - HB3 PHE 347 far 0 85 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 9.8-25.5 HB3 PHE 92 - HA CYS 349 far 0 57 0 - 10.0-44.6 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 HA PRO 38 - HB2 CYS 349 far 0 99 0 - 9.5-34.6 HA PRO 38 - HB2 CYS 49 far 0 99 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 6.4-9.3 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 2.7-2.9 3.0=100 HA PRO 38 - HB3 CYS 349 far 0 99 0 - 9.7-35.2 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): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 QD ARG 103 + HA GLU 99 OK 20 74 78 36 3.0-7.2 1963/3.6=21, 3552=7...(4) HB2 PHE 47 - HA PHE 50 far 9 93 10 - 4.6-7.9 QD ARG 46 - HA PHE 50 far 0 100 0 - 6.0-10.4 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 6.6-10.7 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 6.6-9.3 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 poor 16 93 35 50 2.8-5.7 2359/2011=14...(6) QD ARG 46 - HB3 PHE 50 far 0 100 0 - 5.3-10.4 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 ASP 120 - HA GLN 64 far 0 51 0 - 6.1-17.4 QB TYR 52 - HA GLN 64 far 0 71 0 - 8.3-10.5 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 6.2-11.4 HD2 PRO 58 - QB TYR 352 far 0 97 0 - 7.6-35.4 HA GLN 64 - QB TYR 52 far 0 85 0 - 8.3-10.5 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.8-11.2 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 11 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.5-2.6 3.0=100 QB ARG 70 - HA ALA 117 far 0 98 0 - 6.5-19.2 HB2 LEU 65 - HA ALA 117 far 0 62 0 - 6.8-13.9 HB VAL 104 - HA ALA 117 far 0 96 0 - 7.3-9.8 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.6-9.2 QG PRO 75 - HA ALA 117 far 0 91 0 - 7.8-24.6 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.9-8.9 QB ARG 123 - HA GLU 53 far 0 100 0 - 9.2-15.5 HG LEU 93 - HA ALA 117 far 0 72 0 - 9.4-13.1 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 9.7-18.1 HB2 LEU 65 - HA GLU 53 far 0 65 0 - 9.9-13.0 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 8 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.3 3.4=100 QB GLU 67 - HA ALA 117 far 3 57 5 - 3.6-17.4 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.6-6.5 HB3 GLN 64 - HA ALA 117 far 0 95 0 - 7.5-17.4 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 7.6-13.0 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.8-10.0 HB2 LEU 68 - HA ALA 117 far 0 93 0 - 8.4-21.0 QB GLU 67 - HA ALA 417 far 0 57 0 - 9.4-41.2 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 2 out of 5 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 96 100 100 96 2.2-3.3 3.4=82, 2.9/801=39...(9) HA THR 56 + QG GLU 53 OK 78 83 98 97 3.7-4.5 3.2/2078=37, 3.0/814=36...(20) HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.5-6.8 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.5-8.4 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 8.7-35.5 Violated in 3 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 8.2-10.5 QB ARG 123 - QG GLU 53 far 0 100 0 - 9.5-12.8 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 6 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 5.5-18.8 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 6.0-8.5 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 7.4-52.7 QB GLU 99 - HA GLU 54 far 0 63 0 - 8.2-19.5 QB GLU 54 - HA GLU 354 far 0 100 0 - 8.8-43.4 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 1 out of 8 assignments used, quality = 0.96: * QG GLU 54 + HA GLU 54 OK 96 100 100 96 2.5-3.3 3.4=78, 1344/2.9=38...(7) HG2 PRO 97 - HA GLU 54 far 6 83 8 - 4.4-17.1 HG2 PRO 58 - HA GLU 354 far 5 100 5 - 2.0-57.7 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 5.6-9.0 HB VAL 119 - HA GLU 54 far 0 99 0 - 6.5-12.7 HB VAL 119 - HA GLU 354 far 0 99 0 - 7.8-57.7 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 8.8-60.7 HB2 GLN 64 - HA GLU 54 far 0 85 0 - 9.9-14.2 Violated in 1 structures by 0.01 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HD3 PRO 58 - QB GLU 354 far 5 90 5 - 2.5-42.8 HD3 PRO 58 - QB GLU 54 far 5 90 5 - 4.4-7.9 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 4.9-15.4 QA GLY 128 - QB GLU 54 far 0 99 0 - 5.6-24.1 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 6.6-19.5 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 6.8-43.2 HA GLU 54 - QB GLU 354 far 0 100 0 - 8.8-43.4 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 8.8-21.8 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 7 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 58 - QB GLU 354 far 5 100 5 - 1.9-42.5 HG2 PRO 97 - QB GLU 54 far 2 83 3 - 4.0-16.4 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.1-9.1 HB VAL 119 - QB GLU 354 far 0 99 0 - 6.3-42.5 HB VAL 119 - QB GLU 54 far 0 99 0 - 6.7-12.9 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 7.4-45.1 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 55 - HA ALA 355 far 0 100 0 - 7.5-33.4 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 3 out of 5 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 + QB ALA 55 OK 56 97 88 66 3.6-5.0 2119/3.6=21, 112/2106=21...(7) HA THR 56 + QB ALA 55 OK 50 68 100 73 3.8-4.0 3.0/1707=29, 3.6/826=21...(10) HA ALA 55 - QB ALA 355 far 0 100 0 - 7.5-33.4 HA THR 56 - QB ALA 355 far 0 68 0 - 8.6-29.9 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.96: * HB THR 56 + HA THR 56 OK 96 100 100 96 2.5-2.9 112=80, 2.1/704=42...(15) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.7 HA ALA 61 - HA THR 56 far 0 68 0 - 5.2-8.1 HA ALA 55 - HA THR 356 far 0 97 0 - 8.1-57.1 Violated in 20 structures by 0.26 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.0-3.2 704=100, 2.1/110=78...(16) QG2 THR 56 - HA THR 356 far 0 100 0 - 9.1-25.9 Violated in 19 structures by 0.09 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.5-2.9 110=100, 704/2.1=49...(15) HA GLU 53 - HB THR 56 far 0 83 0 - 4.8-6.3 HA ALA 55 - HB THR 56 far 0 68 0 - 5.4-6.4 HA ALA 55 - HB THR 356 far 0 68 0 - 10.0-55.8 Violated in 19 structures by 0.08 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 56 - HB THR 356 far 0 100 0 - 9.8-24.5 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 1 out of 5 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 far 5 100 5 - 4.4-55.0 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.1-8.3 HG2 GLU 60 - HA PRO 358 far 0 95 0 - 6.3-50.9 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 58 - HA PRO 358 far 5 100 5 - 4.3-55.0 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 6.9-11.3 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 7.0-9.5 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 8.8-13.8 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 9.0-16.0 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 58 - HA PRO 358 far 5 100 5 - 5.2-55.9 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 8.5-11.2 HG3 GLU 113 - HA PRO 358 far 0 60 0 - 9.1-57.3 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB2 PRO 358 far 5 100 5 - 4.4-55.0 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 9 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.4-9.5 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 6.5-9.0 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 6.6-57.0 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 8.1-12.0 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 8.2-13.3 HB2 GLU 125 - HB2 PRO 58 far 0 90 0 - 9.0-17.6 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 9.9-13.0 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 10.0-13.6 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 9 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB2 PRO 58 OK 88 98 90 100 2.1-5.5 2.1/2131=52, 2.1/2133=40...(23) QG GLU 54 - HB2 PRO 358 far 0 100 0 - 5.5-40.3 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 5.8-9.7 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 5.9-10.6 HG2 PRO 58 - HB2 PRO 358 far 0 100 0 - 8.3-58.3 HB2 LEU 89 - HB2 PRO 58 far 0 100 0 - 8.9-13.3 HB2 GLN 64 - HB2 PRO 358 far 0 78 0 - 9.5-49.2 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB3 PRO 358 far 5 100 5 - 4.3-55.0 Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 6.4-10.2 HB2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.6-57.0 HG2 GLU 60 - HB3 PRO 358 far 0 95 0 - 7.4-52.4 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 8.2-12.4 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 9.0-13.6 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 9.9-15.4 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 9 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB3 PRO 58 OK 86 98 90 97 2.0-6.9 2.1/2140=40, 2.1/2139=33...(21) QG GLU 54 - HB3 PRO 358 far 0 100 0 - 5.0-39.4 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 5.6-10.1 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 5.7-10.1 HG2 PRO 58 - HB3 PRO 358 far 0 100 0 - 7.9-58.2 HB2 GLN 64 - HB3 PRO 358 far 0 78 0 - 8.8-48.5 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 8.9-12.8 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 14 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 4.8-9.0 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.7-6.6 QB GLU 67 - HA GLN 59 far 0 96 0 - 6.8-11.7 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 6.8-14.7 QB GLN 59 - HA GLN 359 far 0 100 0 - 7.4-41.6 HB3 PRO 38 - HA ARG 346 far 0 27 0 - 7.8-33.5 QB GLU 114 - HA GLN 59 far 0 100 0 - 8.1-9.6 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 8.2-57.4 QB GLU 114 - HA GLN 359 far 0 100 0 - 8.6-47.1 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 9.4-13.4 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 9.6-12.4 HB2 GLU 60 - HA GLN 359 far 0 90 0 - 9.8-56.4 HG3 PRO 40 - HA ARG 46 far 0 58 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.5-4.2 2204=97, 1.8/2203=80...(10) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.4-9.5 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 8.1-11.7 HG2 GLN 59 - HA GLN 359 far 0 100 0 - 8.8-58.7 Violated in 12 structures by 0.18 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 8 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 QA GLY 127 - QB GLN 59 far 0 96 0 - 5.2-17.4 QA GLY 121 - QB GLN 59 far 0 81 0 - 6.2-9.8 HA ALA 115 - QB GLN 59 far 0 85 0 - 6.4-10.2 HA PRO 112 - QB GLN 59 far 0 73 0 - 6.5-8.9 HA GLN 59 - QB GLN 359 far 0 100 0 - 7.4-41.6 HA LEU 89 - QB GLN 59 far 0 83 0 - 9.5-12.3 HA GLN 105 - QB GLN 59 far 0 87 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 5.7-9.4 HG2 GLN 59 - QB GLN 359 far 0 100 0 - 6.7-42.9 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 3 out of 19 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-3.0 3.0=86, 1.8/1323=43...(22) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 QB GLN 59 + HA GLU 60 OK 47 90 73 72 3.7-4.5 2212/2.9=33, 837/831=14...(9) QB GLN 71 - HA GLU 67 far 0 79 0 - 4.6-6.6 QB GLU 114 - HA GLU 367 far 0 84 0 - 5.0-43.7 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 5.2-7.7 HG3 MET 83 - HA GLU 67 far 0 61 0 - 6.1-19.8 QB GLU 67 - HA GLU 60 far 0 100 0 - 6.1-9.2 HB2 LEU 118 - HA GLU 67 far 0 90 0 - 6.4-22.9 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.5-8.4 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.6-8.0 QB GLU 114 - HA GLU 67 far 0 84 0 - 7.0-16.0 QB GLN 59 - HA GLU 67 far 0 78 0 - 7.2-13.4 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 7.3-13.6 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 8.1-13.7 QB GLU 114 - HA GLU 360 far 0 96 0 - 9.4-43.2 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.6-13.5 HB2 LEU 118 - HA GLU 367 far 0 90 0 - 9.7-61.8 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 10.0-53.5 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-3.7 2227=100, 138/3.0=66...(15) HG2 GLU 114 - HA GLU 367 far 0 78 0 - 6.6-60.4 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.1-8.6 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 7.2-20.1 HB2 PRO 58 - HA GLU 360 far 0 95 0 - 8.4-53.4 Violated in 3 structures by 0.03 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.3-3.0 3.0=94, 1323/1.8=45...(20) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 poor 14 92 40 37 3.0-7.1 ~824=11, 2.9/823=10...(5) HA ALA 117 - QB GLU 67 far 4 82 5 - 3.6-17.4 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 5.2-7.7 HA GLU 60 - QB GLU 67 far 0 98 0 - 6.1-9.2 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.6-8.0 HA ALA 117 - HB3 GLN 64 far 0 43 0 - 7.5-17.4 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 7.6-13.0 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.8-10.0 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 7.8-56.2 HA ALA 117 - QB GLU 367 far 0 82 0 - 9.4-41.2 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.74 A): 1 out of 9 assignments used, quality = 0.97: * HG2 GLU 60 + HB2 GLU 60 OK 97 100 100 97 2.3-3.0 3.0=76, 2227/3.0=34...(17) HG2 GLU 60 - HB3 GLN 64 far 3 56 5 - 3.8-9.6 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.5-8.9 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 6.8-18.8 HG2 GLU 114 - QB GLU 367 far 0 86 0 - 7.0-42.1 HB2 PRO 58 - HB2 GLU 360 far 0 95 0 - 7.0-53.8 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.6-12.0 HG2 GLU 114 - QB GLU 67 far 0 86 0 - 9.8-16.2 HB2 PRO 58 - QB GLU 67 far 0 90 0 - 9.9-14.3 Violated in 12 structures by 0.08 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 21 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 74 - HA ARG 108 far 1 40 3 - 4.3-26.8 HB2 ARG 74 - HA ARG 408 far 0 40 0 - 4.4-66.2 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.1-5.7 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 5.8-9.5 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 6.2-8.4 HB2 LYS 80 - HA ARG 108 far 0 55 0 - 6.3-21.6 HB2 ARG 74 - HA GLN 107 far 0 57 0 - 6.4-31.0 HB2 ARG 74 - HA GLN 407 far 0 57 0 - 6.4-68.2 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 6.4-71.7 HB2 LYS 80 - HA ARG 408 far 0 55 0 - 7.0-72.2 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.2-16.2 HG LEU 96 - HA ALA 61 far 0 85 0 - 8.0-15.5 HB3 GLU 113 - HA GLN 407 far 0 64 0 - 9.1-74.0 HG LEU 96 - HA ALA 361 far 0 85 0 - 9.1-50.1 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 9.2-50.8 QB ALA 61 - HA ALA 361 far 0 100 0 - 9.2-21.5 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.8-11.7 HB3 PRO 112 - HA ARG 108 far 0 63 0 - 9.8-13.4 HB2 LYS 80 - HA GLN 107 far 0 76 0 - 9.8-25.2 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 9.9-55.2 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 61 far 12 68 18 - 2.8-6.1 HA ALA 61 - QB ALA 361 far 0 100 0 - 9.2-21.5 HB THR 56 - QB ALA 361 far 0 68 0 - 9.8-22.8 HB2 SER 111 - QB ALA 61 far 0 99 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 2.5-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.5-3.0 3.0=100 QB LEU 84 - HA LEU 62 far 0 100 0 - 5.9-14.9 HG LEU 89 - HA LEU 62 far 0 81 0 - 8.1-18.6 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 8.2-12.3 HB2 LEU 45 - HA LEU 345 far 0 82 0 - 8.5-36.6 QB LEU 84 - HA LEU 362 far 0 100 0 - 9.1-39.6 HB2 LEU 62 - HA LEU 362 far 0 100 0 - 9.4-54.1 QE MET 83 - HA LEU 62 far 0 81 0 - 9.4-14.4 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 9.4-15.1 QD LYS 80 - HA LEU 62 far 0 97 0 - 9.6-19.9 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 9.9-31.1 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 = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.7-3.7 3.7=76, 2.1/147=57...(20) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.9 3.0=100 QB ALA 115 - HA LEU 62 far 0 96 0 - 5.7-10.7 HB3 LEU 45 - HA LEU 345 far 0 82 0 - 8.0-36.3 QB ALA 115 - HA LEU 362 far 0 96 0 - 8.1-32.2 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 8.4-56.7 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 9.0-14.4 HG LEU 62 - HA LEU 362 far 0 100 0 - 9.2-53.6 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-4.0 4.0=100 QD1 LEU 62 - HA LEU 362 far 0 100 0 - 6.1-29.4 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.6-2.7 4.0=66, 888/3.0=50...(32) HB3 ARG 44 - HA LEU 45 poor 10 79 35 36 4.0-5.7 ~692=16, ~1850=16, 1825/4.3=8 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 7.7-10.6 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.1-12.9 QD2 LEU 62 - HA LEU 362 far 0 100 0 - 8.6-28.2 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 12 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.5-3.0 3.0=100 HA GLU 113 + HB2 LEU 62 OK 57 89 73 89 2.5-5.6 3837/3.2=41, 3836/3.2=30...(12) HA GLU 113 - HB2 LEU 362 far 4 89 5 - 4.1-59.1 HA ARG 66 - HB2 LEU 62 far 2 85 3 - 5.1-8.6 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 5.1-12.1 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 7.6-58.4 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 8.4-12.8 HA LEU 45 - HB2 LEU 345 far 0 86 0 - 8.5-36.6 HA LEU 84 - HB2 LEU 62 far 0 87 0 - 9.0-16.2 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 9.3-57.3 HA LEU 62 - HB2 LEU 362 far 0 100 0 - 9.4-54.1 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 97 100 100 97 2.2-3.0 3.0=88, 884/883=38...(11) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 4.7-8.8 HB3 LEU 45 - HB2 LEU 345 far 0 100 0 - 6.1-34.5 HG LEU 62 - HB2 LEU 362 far 0 100 0 - 7.2-55.5 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 8.1-33.6 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 8.8-58.4 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.0-2.9 3.2=100 QD1 LEU 62 - HB2 LEU 362 far 5 100 5 - 4.2-30.8 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-3.2 3.2=100 HB3 ARG 44 - HB2 LEU 45 far 15 98 15 - 4.0-6.7 QD2 LEU 62 - HB2 LEU 362 far 0 100 0 - 6.6-29.6 QD1 LEU 73 - HB2 LEU 62 far 0 100 0 - 8.7-11.1 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 8.8-12.9 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 117 - HA ALA 63 far 3 65 5 - 1.7-11.9 QB ALA 117 - HA ALA 363 far 0 65 0 - 4.7-35.6 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 7.7-11.3 QG ARG 108 - HA ALA 363 far 0 81 0 - 9.3-48.2 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 3 out of 17 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLN 64 + QB ALA 63 OK 66 85 100 78 3.7-3.9 2.9/911=33, 2062=22...(12) HA GLU 114 + QB ALA 117 OK 28 55 100 51 2.8-3.9 577/3.1=24, 2062=17...(5) HA ALA 63 - QB ALA 117 far 3 64 5 - 1.7-11.9 HA ALA 63 - QB ALA 417 far 0 64 0 - 4.7-35.6 HA GLN 64 - QB ALA 117 far 0 48 0 - 5.0-15.0 HA GLU 114 - QB ALA 363 far 0 93 0 - 5.3-34.1 HA GLU 114 - QB ALA 63 far 0 93 0 - 6.9-12.1 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 7.2-9.8 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 7.4-9.6 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.8-8.9 HA GLN 64 - QB ALA 417 far 0 48 0 - 8.2-32.1 HA GLU 114 - QB ALA 417 far 0 55 0 - 8.4-43.9 HA GLU 85 - QB ALA 417 far 0 33 0 - 8.7-40.6 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 8.9-28.8 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.7-13.3 HA TYR 52 - QB ALA 117 far 0 64 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 + HA GLN 64 OK 28 60 65 72 2.4-5.6 1.8/2454=37, 2.5/2466=28...(7) HB2 GLN 64 - HA TYR 52 far 0 71 0 - 5.2-9.3 QG GLU 54 - HA TYR 52 far 0 53 0 - 5.9-7.8 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 6.5-51.8 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.5-20.1 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 8.2-12.9 HB VAL 119 - HA TYR 52 far 0 62 0 - 9.1-13.9 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 9.4-54.6 QB GLN 107 - HA GLN 64 far 0 90 0 - 9.6-21.8 HG3 GLU 114 - HA GLN 364 far 0 95 0 - 9.7-58.0 HB VAL 119 - HA GLN 64 far 0 95 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.0-3.9 1.8/1339=78, 4.1=65...(22) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 5.3-8.0 HB3 ASP 120 - HA GLN 64 far 0 99 0 - 6.0-16.7 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.3-8.9 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.1-15.4 Violated in 7 structures by 0.07 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 52 - HB2 GLN 64 far 2 85 3 - 5.2-9.3 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 5.6-9.4 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.8-6.6 HD2 PRO 112 - HB2 GLN 64 far 0 95 0 - 9.1-17.6 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 4 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASP 120 - HB2 GLN 64 far 0 99 0 - 7.7-16.7 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 7.9-10.0 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 7.3-9.6 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.3-18.9 HB2 LEU 93 - HA LEU 365 far 0 90 0 - 9.5-53.3 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 9.6-56.0 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.2-19.6 HB3 LEU 89 - HA LEU 365 far 0 90 0 - 9.6-55.5 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.1-3.8 2.1/793=81, 4.3=76...(15) QD2 LEU 68 + HA LEU 65 OK 83 98 95 89 4.1-5.4 2.1/2378=73...(7) QD2 LEU 87 - HA LEU 65 far 2 76 3 - 4.9-21.3 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 8.6-26.2 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.8 2.1/793=77, 4.1=75...(18) QD1 LEU 87 - HA LEU 65 far 7 93 8 - 4.0-19.4 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 5.6-15.0 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 6.9-16.6 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 7.3-26.3 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 8.6-26.3 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 8.6-30.0 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 9.7-11.6 Violated in 10 structures by 0.05 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.7-3.4 793=100, 2.1/167=64...(16) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 7.4-12.4 Violated in 0 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 4 87 5 - 4.3-16.2 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 6.5-56.0 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 8.1-10.7 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.5-56.3 HA ALA 115 - HB2 LEU 65 far 0 85 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.8-17.0 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.3-57.5 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 8.6-15.3 HB3 LEU 93 - HB2 LEU 365 far 0 83 0 - 9.1-55.8 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 9.2-22.1 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 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 0 98 0 - 5.8-7.6 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 6.6-19.0 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 8.3-11.1 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 9.4-27.8 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-2.5 3.2=100 QD1 LEU 87 - HB2 LEU 65 far 9 93 10 - 5.0-17.0 QD2 LEU 89 - HB2 LEU 65 far 2 90 3 - 5.0-15.4 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 5.8-12.8 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 7.4-28.0 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 7.5-31.7 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 7.8-28.0 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 9.9-13.4 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 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.2 3.2=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 7.7-14.8 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 89 - HB3 LEU 65 poor 17 87 20 - 4.5-17.5 HA LEU 89 - HB3 LEU 365 far 2 87 3 - 5.6-56.6 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 8.3-12.4 HA ALA 115 - HB3 LEU 65 far 0 85 0 - 9.8-13.0 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 6 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 - 7.3-58.7 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 7.3-55.9 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.4-18.1 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 8.2-12.0 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 87 - HB3 LEU 65 far 4 76 5 - 5.2-19.8 QD2 LEU 68 - HB3 LEU 65 far 2 98 3 - 5.4-7.4 QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 8.1-28.4 QG2 VAL 119 - HB3 LEU 65 far 0 99 0 - 8.9-12.5 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 8 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 87 - HB3 LEU 65 poor 12 93 30 42 3.8-17.8 318/315=18, 304/302=12...(6) QD1 LEU 84 - HB3 LEU 65 far 2 93 3 - 4.7-13.3 QD2 LEU 89 - HB3 LEU 65 far 2 90 3 - 4.6-16.6 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 6.8-32.2 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 6.8-28.4 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 7.4-28.5 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 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.2 3.2=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 7.8-13.3 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 10 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.3 2.5=100 HB2 LYS 80 - HA ARG 66 far 2 96 3 - 4.7-16.1 QB ARG 66 - HA GLU 113 far 0 58 0 - 4.7-8.4 QB ARG 66 - HA GLU 413 far 0 58 0 - 5.7-42.0 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 6.4-21.2 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.7-8.0 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 7.9-50.2 HG LEU 96 - HA GLU 113 far 0 50 0 - 8.1-13.6 HB2 LYS 80 - HA GLU 113 far 0 51 0 - 8.7-21.3 HB3 PRO 109 - HA ARG 366 far 0 71 0 - 8.9-63.2 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 12 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.3-3.4 3.4=100 QG ARG 66 - HA GLU 113 poor 12 58 20 - 4.5-9.3 QG ARG 66 - HA GLU 413 far 0 58 0 - 5.5-40.9 QG ARG 74 - HA ARG 66 far 0 100 0 - 6.6-10.7 QB ALA 43 - HA ARG 66 far 0 87 0 - 6.7-12.1 QB ALA 95 - HA ARG 66 far 0 81 0 - 7.9-17.6 QB ALA 43 - HA ARG 366 far 0 87 0 - 8.2-22.7 QG ARG 48 - HA ARG 66 far 0 65 0 - 9.3-12.2 QB ALA 95 - HA ARG 366 far 0 81 0 - 9.4-25.0 QB ALA 95 - HA GLU 113 far 0 40 0 - 9.6-11.7 QG ARG 74 - HA GLU 113 far 0 57 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 2 out of 10 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.7-4.9 1.8/1292=71, 5.4=68...(15) HA CYS 69 + HA ARG 66 OK 46 65 75 94 5.2-7.0 3.0/2541=67, 3.0/2546=57...(8) HD2 ARG 66 - HA GLU 113 poor 16 58 28 - 3.8-8.8 HB2 PHE 92 - HA GLU 113 far 3 50 5 - 5.3-9.1 HB2 PHE 92 - HA ARG 66 far 2 95 3 - 6.0-15.0 HD2 ARG 66 - HA GLU 413 far 1 58 3 - 5.7-58.3 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 6.5-17.7 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 7.0-55.5 HD2 ARG 78 - HA ARG 366 far 0 68 0 - 9.3-63.2 HD2 ARG 78 - HA ARG 66 far 0 68 0 - 9.3-16.7 Violated in 3 structures by 0.01 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 3 out of 10 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.3 2.5=100 HA LEU 62 + QB ARG 66 OK 23 85 50 55 3.2-6.0 211/941=25, 2417/2.1=15...(7) HD3 PRO 112 + QB ARG 66 OK 20 99 65 31 2.8-11.3 ~3780=10, 2417/2.1=6...(9) HA LYS 80 - QB ARG 66 far 5 97 5 - 4.5-13.8 HA GLU 113 - QB ARG 66 far 2 100 3 - 4.7-8.4 HA GLU 113 - QB ARG 366 far 0 100 0 - 5.7-42.0 HA2 GLY 110 - QB ARG 366 far 0 85 0 - 6.0-48.0 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 6.2-41.6 HA2 GLY 110 - QB ARG 66 far 0 85 0 - 8.0-12.3 HA VAL 104 - QB ARG 66 far 0 100 0 - 9.8-17.1 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 9 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 74 - QB ARG 66 far 0 100 0 - 5.4-9.8 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.5-12.3 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.9-13.8 QB ALA 95 - QB ARG 366 far 0 81 0 - 8.8-12.3 QB ALA 43 - QB ARG 366 far 0 87 0 - 8.9-10.2 QG ARG 66 - QB ARG 366 far 0 100 0 - 9.8-23.2 QG ARG 48 - QB ARG 66 far 0 65 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-2.8 3.3=100 HE2 LYS 80 - QB ARG 66 far 2 99 3 - 4.4-15.8 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 5.8-11.2 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 6.0-39.7 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.2-8.0 HD2 ARG 78 - QB ARG 66 far 0 68 0 - 7.5-14.0 HD2 ARG 78 - QB ARG 366 far 0 68 0 - 9.1-46.4 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.32 A): 2 out of 6 assignments used, quality = 0.99: * HG2 GLU 67 + HA GLU 67 OK 97 100 100 97 3.4-3.9 1.8/191=63, 3.9=59...(7) HG3 GLU 60 + HA GLU 60 OK 69 70 100 99 2.8-3.8 1.8/2227=64, 4.2=50...(15) HG2 GLU 114 - HA GLU 367 far 0 90 0 - 6.6-60.4 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.1-8.6 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 7.4-10.9 HB2 PRO 58 - HA GLU 360 far 0 72 0 - 8.4-53.4 Violated in 8 structures by 0.03 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 17 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 2.8-3.8 3.9=76, 2468/3.0=47...(8) HB2 GLN 64 - HA GLU 60 far 0 49 0 - 5.5-7.6 HG3 GLU 114 - HA GLU 367 far 0 90 0 - 5.5-60.8 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 6.2-15.2 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 6.7-12.6 HB VAL 119 - HA GLU 60 far 0 78 0 - 6.8-12.2 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.9-8.2 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 7.0-55.7 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 7.0-12.4 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.5-9.2 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 8.5-55.1 QG GLU 54 - HA GLU 360 far 0 86 0 - 8.9-35.5 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 9.2-55.6 HG3 GLU 114 - HA GLU 67 far 0 90 0 - 9.3-18.9 HB VAL 119 - HA GLU 67 far 0 90 0 - 9.4-20.3 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 9.7-17.1 HB2 PRO 38 - HA GLU 67 far 0 95 0 - 9.9-25.6 Violated in 3 structures by 0.01 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 42 78 88 61 3.1-5.4 2.5/2488=40, 3.4/2516=35 HB3 GLN 64 - HA LEU 68 far 2 78 3 - 4.9-9.3 HG3 MET 83 - HA LEU 68 far 0 95 0 - 9.5-23.3 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.3-3.6 2.1/809=87, 2.1/195=71...(12) QG PRO 38 - HA LEU 68 far 12 99 13 - 4.4-19.3 QG PRO 38 - HA LEU 368 far 5 99 5 - 4.3-21.8 HB2 GLU 81 - HA LEU 68 far 0 68 0 - 9.8-22.5 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-3.9 2.1/809=85, 806=74...(12) Violated in 13 structures by 0.08 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.7-3.3 809=100, 2.1/195=55...(12) HG LEU 65 - HA LEU 68 far 0 98 0 - 6.6-9.6 Violated in 1 structures by 0.00 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 12 83 15 - 4.1-11.7 HA ALA 43 - HB2 LEU 368 far 2 83 3 - 6.0-40.3 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.5-13.9 HA2 GLY 39 - HB2 LEU 368 far 0 100 0 - 9.0-38.1 HA2 GLY 39 - HB2 LEU 68 far 0 100 0 - 9.2-18.3 HA ALA 42 - HB2 LEU 368 far 0 99 0 - 9.4-39.3 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.7-19.5 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB2 LEU 368 far 2 99 3 - 5.4-22.8 QG PRO 38 - HB2 LEU 68 far 2 99 3 - 5.5-17.7 HB2 GLU 81 - HB2 LEU 68 far 0 68 0 - 9.1-22.5 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.0-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.2 3.2=100 HG LEU 65 + HB2 LEU 68 OK 24 98 50 49 3.8-8.5 305/301=21, 317/2520=18...(6) Violated in 0 structures by 0.00 A. Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 69 + HA CYS 69 OK 100 100 - 100 Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 far 15 99 15 - 2.8-7.9 HG2 MET 83 - HA CYS 69 far 0 99 0 - 7.2-20.5 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 7.6-10.2 HD3 ARG 44 - HA CYS 369 far 0 99 0 - 8.1-48.0 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 8.7-18.1 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 6.9-10.5 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 8.0-19.6 HD3 ARG 108 - HB2 CYS 369 far 0 60 0 - 9.5-64.3 HB2 PHE 92 - HB2 CYS 369 far 0 93 0 - 9.9-52.8 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 6.2-17.5 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 8.6-12.6 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 8.7-54.8 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 7.4-10.3 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 8.8-18.3 HB2 PHE 92 - HB3 CYS 369 far 0 93 0 - 9.3-53.9 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 12 99 13 - 2.1-8.6 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 5.4-17.9 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 6.9-10.0 HG2 MET 83 - HB3 CYS 369 far 0 99 0 - 9.2-56.4 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 2 out of 6 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 70 OK 37 99 45 84 3.3-6.1 2.2/2688=43, 2.2/2687=43...(9) QB GLU 76 - HA ARG 70 far 0 96 0 - 6.1-10.9 QB GLN 82 - HA ARG 70 far 0 83 0 - 7.9-15.2 HB2 PRO 109 - HA ARG 370 far 0 96 0 - 8.6-62.3 QB GLN 82 - HA ARG 370 far 0 83 0 - 9.9-46.5 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 9 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-3.3 1.8/1193=71, 4.1=70...(17) ?HB3 LEU 73 + HA ARG 70 OK 28 59 95 50 1.7-4.1 2678/2688=16...(6) HB3 ARG 78 - HA ARG 70 far 0 100 0 - 5.6-12.7 QG ARG 108 - HA ARG 370 far 0 100 0 - 5.8-48.5 QB ALA 117 - HA ARG 70 far 0 99 0 - 6.3-18.1 QG ARG 108 - HA ARG 70 far 0 100 0 - 6.5-22.2 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 6.7-14.6 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.1-8.1 QB ALA 63 - HA ARG 70 far 0 81 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 1.7-4.3 3.0/1193=56, 3.0/213=44...(19) HA LEU 73 + HA ARG 70 OK 83 99 93 90 4.1-5.3 3.5/314=47, 3.0/319=44...(12) QD ARG 46 - HA ARG 70 far 0 68 0 - 8.8-13.8 Violated in 7 structures by 0.05 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 PRO 109 - QB ARG 370 far 0 89 0 - 6.8-45.1 HD3 PRO 109 - QB ARG 70 far 0 89 0 - 7.5-19.4 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 12 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 70 poor 17 59 85 34 3.6-5.6 213/2.5=17, 2678/2583=6...(5) QB ALA 117 - QB ARG 70 far 5 99 5 - 3.7-15.9 QG ARG 108 - QB ARG 370 far 0 100 0 - 5.4-31.7 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.6-6.7 QG ARG 108 - QB ARG 70 far 0 100 0 - 5.8-20.0 QB ALA 63 - QB ARG 70 far 0 81 0 - 6.1-8.4 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 6.6-12.5 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 7.2-13.5 QB ALA 117 - QB ARG 370 far 0 99 0 - 7.5-20.4 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 9.3-11.6 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 9.3-20.5 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 16 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 QB GLU 85 - HA GLN 82 poor 8 45 63 30 2.1-6.3 4.0/381=14, 3.5/385=11 HG3 MET 83 - HA GLN 82 far 0 56 0 - 4.7-7.5 QB GLU 85 - HA GLN 382 far 0 45 0 - 4.9-52.0 QB GLU 67 - HA GLN 71 far 0 85 0 - 5.4-7.4 HG3 MET 83 - HA GLN 382 far 0 56 0 - 5.6-66.5 QG GLU 90 - HA GLN 382 far 0 59 0 - 5.6-47.9 QB GLU 114 - HA GLN 82 far 0 32 0 - 5.8-13.7 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.1-8.8 HG3 MET 83 - HA GLN 71 far 0 98 0 - 7.2-21.7 QG GLU 90 - HA GLN 371 far 0 100 0 - 8.5-36.6 HB2 LEU 118 - HA GLN 71 far 0 83 0 - 8.7-28.0 QG GLU 90 - HA GLN 82 far 0 59 0 - 9.0-13.4 QB GLU 67 - HA GLN 82 far 0 44 0 - 9.1-19.8 QB GLU 114 - HA GLN 71 far 0 65 0 - 9.2-19.9 QB GLU 114 - HA GLN 371 far 0 65 0 - 9.7-42.0 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.5-3.8 1355=100, 271/2.9=59...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 7.8-13.5 Violated in 10 structures by 0.05 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 4.9-8.9 QA GLY 121 - HB3 GLN 64 far 0 90 0 - 6.7-19.4 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 8.0-19.0 HA ARG 46 - QB GLN 71 far 0 100 0 - 8.1-11.9 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 8.3-46.5 QA GLY 121 - QB GLN 71 far 0 100 0 - 8.4-24.5 QA GLY 127 - QB GLN 71 far 0 97 0 - 8.5-31.8 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.8-10.7 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 9.0-46.4 HA PRO 112 - HB3 GLN 64 far 0 91 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 7 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 2.3-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 5.1-10.4 HB3 ASP 120 - HB3 GLN 64 far 0 82 0 - 7.3-17.2 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.1-10.3 HA ARG 44 - QB GLN 371 far 0 65 0 - 9.4-27.9 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.4-15.9 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.8 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 8 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-3.0 3.0=100 QB PRO 40 + HA TRP 72 OK 39 65 93 64 1.9-15.1 1567/50=27, 1629/1632=17...(7) QB PRO 40 - HA TRP 372 far 3 65 5 - 1.8-29.8 HA ARG 44 - HA TRP 72 far 0 57 0 - 5.7-10.9 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 6.7-17.3 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 7.0-23.7 HA ARG 44 - HA TRP 372 far 0 57 0 - 7.5-46.0 HB2 ASP 37 - HA TRP 372 far 0 60 0 - 8.6-36.8 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 2 out of 8 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 QB PRO 40 + HB2 TRP 72 OK 34 65 93 57 1.9-13.2 1567/3.9=24, 227/3.0=15...(6) HA ARG 44 - HB2 TRP 72 poor 16 57 28 - 3.7-9.2 QB PRO 40 - HB2 TRP 372 far 3 65 5 - 3.4-29.4 HA ARG 44 - HB2 TRP 372 far 0 57 0 - 6.2-45.3 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 7.0-21.9 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 7.4-18.1 HB2 ASP 37 - HB2 TRP 372 far 0 60 0 - 9.5-36.3 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 87 92 100 95 2.2-3.0 752/3.0=43, 243/1783=38...(9) Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.7 4.3=94, 2.1/1783=89...(34) ?HB3 LEU 73 + HA LEU 73 OK 77 98 100 79 2.2-3.0 754/3.0=41, 1931/1783=32...(5) QD1 LEU 89 - HA LEU 373 far 4 73 5 - 5.4-35.7 QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.0-15.3 QD2 LEU 93 - HA LEU 373 far 0 99 0 - 9.1-33.2 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-4.0 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 24 39 100 60 2.2-3.0 1777/1783=21, 755/3.0=15...(7) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.4-12.8 HB3 ARG 44 - HA LEU 373 far 0 93 0 - 7.5-51.5 QD1 LEU 73 - HA LEU 373 far 0 100 0 - 9.3-28.8 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 1.7-3.3 1783=100, 3068/3061=50...(32) QD2 LEU 73 - HA LEU 373 far 0 99 0 - 9.7-30.8 Violated in 3 structures by 0.06 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 4 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.2-3.0 235=47, 3.0/752=44...(9) HD2 ARG 70 +?HB3 LEU 73 OK 47 89 75 71 2.2-7.5 2606/998=30, 5.1/1905=25...(7) HD2 ARG 70 + HB2 LEU 73 OK 41 99 43 98 3.6-8.2 ~3646=53, 2606/4.6=39...(16) 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 HG LEU 73 +?HB3 LEU 73 OK 85 92 100 93 2.3-3.0 2.1/1920=44, 1910=43...(9) ?HB3 LEU 73 + HB2 LEU 73 OK 76 98 100 77 1.8-1.8 236/3.0=35, 754/4.0=34...(5) QD1 LEU 89 - HB2 LEU 373 far 0 73 0 - 6.2-36.2 QD1 LEU 45 - HB2 LEU 73 far 0 63 0 - 9.2-15.6 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.2 3.2=100 QD1 LEU 73 +?HB3 LEU 73 OK 88 92 100 96 1.9-3.0 1920=46, 2.1/243=41...(11) ?HB3 LEU 73 + HB2 LEU 73 OK 24 39 100 62 1.8-1.8 1777/3.2=21, 237/3.0=15...(9) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 6.7-13.3 QD1 LEU 73 - HB2 LEU 373 far 0 100 0 - 9.2-30.1 HB3 ARG 44 - HB2 LEU 373 far 0 93 0 - 9.7-52.0 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 1.9-3.2 3.2=100 QD2 LEU 73 +?HB3 LEU 73 OK 86 89 100 96 2.0-3.2 2.1/1920=45, 2.1/1910=43...(9) QD2 LEU 73 - HB2 LEU 373 far 0 99 0 - 9.6-31.4 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 7 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLU 114 - HA PRO 75 far 2 71 3 - 4.9-21.2 HG3 PRO 40 - HA PRO 75 far 0 78 0 - 6.0-23.4 HG2 PRO 109 - HA PRO 375 far 0 89 0 - 6.2-66.6 HG2 PRO 109 - HA PRO 75 far 0 89 0 - 8.6-24.4 QB GLN 105 - HA PRO 375 far 0 99 0 - 8.8-48.4 QB GLU 114 - HA PRO 375 far 0 71 0 - 9.2-49.6 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 2 out of 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 GLU 76 + HA PRO 75 OK 60 100 100 60 4.0-5.2 1010/3.6=28...(6) QB GLN 82 - HA PRO 75 poor 19 96 20 - 3.4-11.0 QB ARG 70 - HA PRO 75 far 10 99 10 - 5.3-9.6 HB2 GLU 81 - HA PRO 75 far 7 65 10 - 1.8-14.2 QB GLN 82 - HA PRO 375 far 0 96 0 - 7.2-51.1 HB2 PRO 109 - HA PRO 375 far 0 100 0 - 8.6-67.0 HG LEU 93 - HA PRO 375 far 0 97 0 - 8.7-63.2 HB2 PRO 109 - HA PRO 75 far 0 100 0 - 9.0-23.6 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 3 assignments used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 107 - QB PRO 375 far 0 78 0 - 8.3-54.3 HA GLN 107 - QB PRO 75 far 0 78 0 - 9.5-28.5 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 11 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB GLU 76 - QB PRO 75 far 12 100 13 - 3.2-5.2 QB GLN 82 - QB PRO 75 far 10 96 10 - 2.5-10.6 HB2 GLU 81 - QB PRO 75 far 3 65 5 - 2.1-13.3 QB ARG 70 - QB PRO 75 far 2 99 3 - 3.8-8.2 HG LEU 93 - QB PRO 375 far 0 97 0 - 5.7-46.3 HB2 PRO 109 - QB PRO 375 far 0 100 0 - 6.0-49.7 HB2 PRO 109 - QB PRO 75 far 0 100 0 - 6.5-21.6 QB GLN 82 - QB PRO 375 far 0 96 0 - 6.9-35.1 QG PRO 75 - QB PRO 375 far 0 100 0 - 9.6-30.1 HG LEU 93 - QB PRO 75 far 0 97 0 - 9.8-22.2 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 10 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.2-2.5 2.5=100 QG PRO 75 - HA GLU 76 poor 17 100 33 52 4.0-5.0 ~310=14, 1010/3.0=14...(8) HB2 GLU 113 - HA GLU 76 far 0 68 0 - 4.8-21.2 QB GLN 82 - HA GLU 76 far 0 99 0 - 4.9-11.4 HB2 PRO 109 - HA GLU 76 far 0 100 0 - 6.4-24.2 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 6.5-15.5 QB ARG 70 - HA GLU 76 far 0 96 0 - 6.7-11.1 HG LEU 93 - HA GLU 376 far 0 99 0 - 7.8-65.7 HB2 PRO 109 - HA GLU 376 far 0 100 0 - 7.9-69.6 HG LEU 93 - HA GLU 76 far 0 99 0 - 9.7-25.6 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 103 - QB GLU 376 far 0 97 0 - 7.6-52.1 HA GLU 67 - QB GLU 76 far 0 85 0 - 7.8-14.8 HA LEU 86 - QB GLU 376 far 0 100 0 - 7.8-48.1 HA LEU 118 - QB GLU 76 far 0 100 0 - 8.9-29.5 HA LEU 86 - QB GLU 76 far 0 100 0 - 9.0-17.2 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 6.5-16.4 HG3 GLU 81 - HA VAL 77 far 0 60 0 - 7.7-15.4 HB2 MET 83 - HA VAL 377 far 0 60 0 - 9.5-68.7 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 9 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 1.9-2.4 672=100, 2763/3.0=37...(8) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.2-3.2 3.2=85, 2.1/672=63...(9) QD2 LEU 86 - HA VAL 77 far 0 95 0 - 4.6-14.6 QG1 VAL 88 - HA VAL 77 far 0 100 0 - 5.0-15.7 QD1 LEU 118 - HA VAL 77 far 0 60 0 - 7.8-24.6 QD2 LEU 118 - HA VAL 77 far 0 96 0 - 8.0-24.7 QD2 LEU 86 - HA VAL 377 far 0 95 0 - 8.5-39.1 QD1 LEU 118 - HA VAL 377 far 0 60 0 - 8.7-43.0 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 9 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.2-3.2 3.2=85, 2.1/672=63...(9) QG1 VAL 77 + HA VAL 77 OK 86 89 100 97 1.9-2.4 672=89, 2763/3.0=33...(8) QD2 LEU 86 - HA VAL 77 far 0 100 0 - 4.6-14.6 QG1 VAL 88 - HA VAL 77 far 0 81 0 - 5.0-15.7 QD2 LEU 118 - HA VAL 77 far 0 60 0 - 8.0-24.7 QQG VAL 104 - HA VAL 377 far 0 93 0 - 8.3-25.1 QD2 LEU 86 - HA VAL 377 far 0 100 0 - 8.5-39.1 QQG VAL 104 - HA VAL 77 far 0 93 0 - 9.1-22.4 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 SER 79 - HB VAL 77 far 6 83 8 - 4.0-10.1 HA SER 79 - HB VAL 77 far 2 83 3 - 4.5-8.7 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 11 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 4.8-13.9 QG1 VAL 88 - HB VAL 77 far 0 100 0 - 7.2-16.3 QD2 LEU 86 - HB VAL 377 far 0 95 0 - 7.5-41.3 QD1 LEU 118 - HB VAL 377 far 0 60 0 - 7.8-43.4 QD1 LEU 118 - HB VAL 77 far 0 60 0 - 8.3-24.9 QD2 LEU 118 - HB VAL 77 far 0 96 0 - 8.4-25.1 QD2 LEU 118 - HB VAL 377 far 0 96 0 - 8.8-44.7 QG1 VAL 88 - HB VAL 377 far 0 100 0 - 8.8-38.5 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 11 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 4.8-13.9 QG1 VAL 88 - HB VAL 77 far 0 81 0 - 7.2-16.3 QQG VAL 104 - HB VAL 377 far 0 93 0 - 7.3-25.6 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 7.5-41.3 QD2 LEU 118 - HB VAL 77 far 0 60 0 - 8.4-25.1 QD2 LEU 118 - HB VAL 377 far 0 60 0 - 8.8-44.7 QG1 VAL 88 - HB VAL 377 far 0 81 0 - 8.8-38.5 QQG VAL 104 - HB VAL 77 far 0 93 0 - 9.7-22.3 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 8 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-2.8 3.0=100 HG LEU 89 - HA ARG 378 far 0 60 0 - 7.0-69.3 HB3 ARG 108 - HA ARG 378 far 0 99 0 - 7.4-77.0 HB2 ARG 78 - HA ARG 378 far 0 100 0 - 8.0-70.9 HG LEU 89 - HA ARG 78 far 0 60 0 - 8.1-19.5 HB3 LEU 87 - HA ARG 78 far 0 95 0 - 9.1-19.1 HB3 ARG 108 - HA ARG 78 far 0 99 0 - 9.7-27.3 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 1 out of 16 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-3.6 3.8=82, 2816/3.0=67...(15) QE MET 83 - HA ARG 78 far 5 100 5 - 4.3-12.7 HB2 LEU 86 - HA ARG 78 far 2 100 3 - 3.7-16.0 QB LEU 84 - HA ARG 78 far 2 95 3 - 4.6-14.2 HB3 ARG 74 - HA ARG 78 far 2 60 3 - 5.0-12.3 HB2 LEU 86 - HA ARG 378 far 0 100 0 - 5.9-68.5 HG2 ARG 70 - HA ARG 78 far 0 73 0 - 6.0-15.0 QD LYS 80 - HA ARG 78 far 0 65 0 - 6.2-8.9 QE MET 83 - HA ARG 378 far 0 100 0 - 6.4-39.7 HB2 ARG 108 - HA ARG 378 far 0 100 0 - 7.4-76.6 HG3 PRO 109 - HA ARG 378 far 0 83 0 - 8.2-70.2 QB LEU 84 - HA ARG 378 far 0 95 0 - 8.3-48.1 HB2 ARG 108 - HA ARG 78 far 0 100 0 - 8.5-28.8 HG2 ARG 78 - HA ARG 378 far 0 100 0 - 9.7-71.7 QD LYS 80 - HA ARG 378 far 0 65 0 - 9.8-51.4 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.0-4.9 5.0=89, 3.0/272=86...(14) HE2 LYS 80 - HA ARG 78 poor 11 87 30 41 5.0-9.6 1029/3.6=23, 2784/3.0=10...(5) HD2 ARG 78 - HA ARG 378 far 0 100 0 - 8.4-72.8 Violated in 2 structures by 0.01 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-5.1 5.0=100 HD3 ARG 78 - HA ARG 378 far 0 100 0 - 7.3-71.3 HB3 TRP 72 - HA ARG 78 far 0 98 0 - 8.8-17.1 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.8 3.0=100 HA ARG 78 - HB2 ARG 378 far 0 100 0 - 8.0-70.9 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 16 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.5-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 51 100 53 97 3.4-11.1 1645/1.8=61, 1642/4.0=47...(12) QD LYS 80 - HB2 ARG 78 far 3 65 5 - 4.8-9.4 ?HB3 LEU 73 - HB2 ARG 78 far 2 27 8 - 4.7-11.9 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 5.5-17.9 HB2 LEU 86 - HB2 ARG 378 far 0 100 0 - 5.5-67.2 QE MET 83 - HB2 ARG 378 far 0 100 0 - 5.6-38.2 HG3 PRO 109 - HB2 ARG 378 far 0 83 0 - 5.9-69.5 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 6.3-13.5 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 6.3-12.6 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 7.2-48.5 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 7.7-14.2 QD LYS 80 - HB2 ARG 378 far 0 65 0 - 7.8-52.3 HB2 ARG 108 - HB2 ARG 378 far 0 100 0 - 7.9-75.9 HB2 ARG 108 - HB2 ARG 78 far 0 100 0 - 9.0-27.7 HG2 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.6-73.2 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.1-3.8 4.0=100 HE2 LYS 80 - HB2 ARG 78 poor 15 87 38 45 4.1-9.7 1029/4.7=23, 2784/1.8=14...(5) HE2 LYS 80 - HB2 ARG 378 far 0 87 0 - 7.6-72.4 HD2 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.0-71.3 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.0-3.6 4.0=100 HD3 ARG 78 - HB2 ARG 378 far 0 100 0 - 7.4-72.1 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 8.1-16.7 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 5 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-2.9 3.0=100 QB ARG 66 - HA LYS 80 far 5 96 5 - 4.5-13.8 HB3 PRO 109 - HA LYS 380 far 0 95 0 - 6.4-69.4 HB2 LYS 80 - HA LYS 380 far 0 100 0 - 7.8-67.2 HB3 PRO 109 - HA LYS 80 far 0 95 0 - 8.2-19.2 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 5 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 99 100 100 99 2.2-3.7 1.8/730=74, 4.2=72...(9) ?HB3 LEU 73 - HA LYS 80 far 7 45 15 - 3.7-11.7 HG2 LYS 80 - HA LYS 380 far 0 100 0 - 6.2-67.1 QB ALA 43 - HA LYS 80 far 0 95 0 - 9.1-16.9 Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 17 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.2 289/3.0=65, 2.5/730=62...(18) QB LEU 84 + HA LYS 80 OK 35 93 43 88 3.0-8.9 2.5/2861=41, 3.4/2904=29...(11) HG2 ARG 70 - HA LYS 80 far 15 100 15 - 3.5-13.8 QD LYS 80 - HA LYS 380 far 5 100 5 - 4.5-49.4 HG LEU 89 - HA LYS 380 far 5 97 5 - 4.4-67.3 ?HB3 LEU 73 - HA LYS 80 far 4 30 15 - 3.7-11.7 HB2 LEU 86 - HA LYS 380 far 4 76 5 - 2.6-65.8 HG LEU 89 - HA LYS 80 far 0 97 0 - 5.8-16.5 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 6.0-12.3 HG3 PRO 109 - HA LYS 380 far 0 99 0 - 6.8-68.3 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 6.8-9.4 HB2 ARG 108 - HA LYS 380 far 0 78 0 - 7.0-74.8 HG3 PRO 109 - HA LYS 80 far 0 99 0 - 7.0-20.7 QB LEU 84 - HA LYS 380 far 0 93 0 - 7.8-46.4 HB2 ARG 108 - HA LYS 80 far 0 78 0 - 8.5-22.9 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 9.2-69.9 Violated in 4 structures by 0.07 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.8 727=100, 2.5/741=78...(17) HE2 LYS 80 - HA LYS 380 far 5 100 5 - 5.6-68.3 HD2 ARG 66 - HA LYS 80 far 2 99 3 - 5.3-17.1 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 6.5-9.7 HD2 ARG 78 - HA LYS 380 far 0 87 0 - 7.2-69.9 HB2 PHE 92 - HA LYS 80 far 0 81 0 - 9.6-18.4 Violated in 2 structures by 0.01 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-2.9 3.0=100 HA2 GLY 110 - HB2 LYS 80 far 8 60 13 - 3.7-16.5 HA ARG 66 - HB2 LYS 80 far 5 97 5 - 4.7-16.1 HA2 GLY 110 - HB2 LYS 380 far 5 60 8 - 3.4-71.6 HA LEU 84 - HB2 LYS 80 far 3 65 5 - 5.4-10.7 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 6.6-15.6 HD3 PRO 112 - HB2 LYS 380 far 0 90 0 - 7.3-64.4 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.8-67.2 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.7-21.3 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 8.7-63.4 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.1-21.1 HA3 GLY 94 - HB2 LYS 380 far 0 100 0 - 9.2-61.1 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB2 LYS 80 far 1 45 3 - 4.9-11.7 HG2 LYS 80 - HB2 LYS 380 far 0 100 0 - 7.1-67.0 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 1 out of 16 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-3.5 3.4=78, 2.5/2868=37...(18) HG2 ARG 70 - HB2 LYS 80 far 15 100 15 - 3.0-14.2 QB LEU 84 - HB2 LYS 80 far 14 93 15 - 2.7-9.6 HG LEU 89 - HB2 LYS 380 far 2 97 3 - 3.9-67.4 HG LEU 89 - HB2 LYS 80 far 0 97 0 - 4.8-17.3 HB2 ARG 108 - HB2 LYS 380 far 0 78 0 - 5.0-74.9 HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 5.1-65.8 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 6.0-13.1 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 6.1-49.3 HG3 PRO 109 - HB2 LYS 80 far 0 99 0 - 6.9-20.5 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 7.4-46.4 HG3 PRO 109 - HB2 LYS 380 far 0 99 0 - 7.5-68.4 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 7.8-11.1 HB2 ARG 108 - HB2 LYS 80 far 0 78 0 - 8.4-23.2 HB2 LEU 62 - HB2 LYS 80 far 0 97 0 - 8.9-21.1 Violated in 3 structures by 0.04 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-4.4 5.0=100 HD2 ARG 66 - HB2 LYS 80 lone 0 99 30 1 3.6-18.3 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 7.2-68.2 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 7.5-11.9 HB2 PHE 92 - HB2 LYS 380 far 0 81 0 - 8.6-62.2 HB2 PHE 92 - HB2 LYS 80 far 0 81 0 - 9.1-19.7 HD2 ARG 78 - HB2 LYS 380 far 0 87 0 - 9.9-69.9 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 75 - HA GLU 81 far 3 65 5 - 4.5-11.6 QB GLN 82 - HA GLU 81 far 0 92 0 - 4.9-5.6 QB GLU 76 - HA GLU 81 far 0 76 0 - 4.9-12.6 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 6.6-16.4 QB GLN 82 - HA GLU 381 far 0 92 0 - 7.0-52.1 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 7.8-67.4 HG LEU 93 - HA GLU 381 far 0 89 0 - 7.9-64.9 HG LEU 93 - HA GLU 81 far 0 89 0 - 8.5-18.8 HB2 PRO 109 - HA GLU 381 far 0 76 0 - 8.7-68.7 HB2 PRO 109 - HA GLU 81 far 0 76 0 - 8.8-17.9 QG PRO 75 - HA GLU 381 far 0 65 0 - 9.1-46.3 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 2.3-3.0 3.0=100 HB2 ARG 74 - HA GLU 81 far 0 87 0 - 6.1-15.1 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 7.0-68.3 HB2 LEU 93 - HA GLU 381 far 0 98 0 - 7.8-63.7 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 8.3-18.1 HB2 LEU 93 - HA GLU 81 far 0 98 0 - 8.4-17.9 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.0-18.2 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 1 out of 11 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-4.0 2906=82, 1.8/1375=81...(14) QG GLN 82 - HA GLU 81 poor 18 63 45 62 4.5-6.2 4.8/2918=25, 1052/3.0=22...(6) HG2 GLU 85 - HA GLU 81 poor 9 65 58 23 1.8-11.0 1085/2916=18, 2906=6 HG2 GLU 85 - HA GLU 381 far 2 65 3 - 3.6-67.9 HG2 GLU 114 - HA GLU 81 far 0 65 0 - 6.4-16.1 QG GLN 105 - HA GLU 81 far 0 89 0 - 7.1-20.2 QG GLN 82 - HA GLU 381 far 0 63 0 - 7.1-52.6 HG2 GLU 76 - HA GLU 81 far 0 57 0 - 7.9-15.6 HG2 GLU 114 - HA GLU 381 far 0 65 0 - 8.2-69.2 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 8.7-69.4 QG GLN 105 - HA GLU 381 far 0 89 0 - 8.8-51.5 Violated in 8 structures by 0.03 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 18 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 112 - HB2 GLU 81 far 3 65 5 - 4.7-13.2 HD3 PRO 58 - HB3 GLU 60 far 2 81 3 - 4.3-7.2 HA2 GLY 110 - HB2 GLU 413 far 1 57 3 - 4.8-70.9 HD3 PRO 112 - HB2 GLU 113 far 1 37 3 - 4.2-6.3 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 5.5-63.8 HA2 GLY 110 - HB2 GLU 81 far 0 93 0 - 5.6-17.1 QA GLY 128 - HB3 GLU 60 far 0 96 0 - 5.8-24.1 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 5.8-65.0 HA2 GLY 110 - HB2 GLU 381 far 0 93 0 - 5.9-72.2 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 6.0-8.5 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 6.6-16.4 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 6.6-10.3 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 7.4-52.7 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 7.8-67.4 QA GLY 128 - HB2 GLU 413 far 0 66 0 - 8.0-40.3 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 8.2-54.3 QA GLY 128 - HB2 GLU 113 far 0 66 0 - 8.3-21.8 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 18 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB2 GLU 413 far 5 47 10 - 2.5-66.7 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.7-17.0 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 6.1-17.4 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 6.1-69.4 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 6.5-10.1 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 6.6-18.6 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 6.9-58.1 HB2 LEU 93 - HB2 GLU 381 far 0 98 0 - 7.3-64.7 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.9-10.2 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 8.1-13.2 HB2 LEU 93 - HB2 GLU 81 far 0 98 0 - 8.4-18.9 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.4-9.7 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 8.7-19.8 HB2 ARG 74 - HB2 GLU 113 far 0 52 0 - 9.1-19.6 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 9.8-68.6 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A): 2 out of 24 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 96 100 100 96 2.2-3.0 3.0=82, 2906/3.0=28...(9) HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 99 2.3-2.9 3.0=82, 138/1.8=63...(16) HG2 GLU 85 - HB2 GLU 81 far 10 65 15 - 2.7-12.0 HG2 GLU 114 - HB2 GLU 113 poor 8 37 73 32 3.2-7.7 1276/4.6=20, 1.8/2189=9 QG GLN 82 - HB2 GLU 81 far 5 63 8 - 2.6-6.2 HG2 GLU 81 - HB2 GLU 113 far 2 67 3 - 3.9-16.5 HG2 GLU 85 - HB2 GLU 381 far 2 65 3 - 2.3-68.9 HG2 GLU 114 - HB2 GLU 81 far 0 65 0 - 4.8-17.3 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 5.5-10.1 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 5.8-14.9 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 6.2-53.6 QG GLN 105 - HB2 GLU 81 far 0 89 0 - 6.6-21.5 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.8-8.5 HG2 GLU 114 - HB2 GLU 413 far 0 37 0 - 7.0-69.5 QG GLN 105 - HB2 GLU 381 far 0 89 0 - 7.2-52.5 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 7.3-52.4 HG2 GLU 76 - HB2 GLU 113 far 0 31 0 - 7.5-23.8 HG2 GLU 76 - HB2 GLU 81 far 0 57 0 - 8.0-17.0 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 8.1-67.5 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.5-11.2 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.9-70.4 QG GLN 107 - HB2 GLU 413 far 0 47 0 - 9.2-54.1 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 9.6-62.0 HG2 GLU 114 - HB2 GLU 381 far 0 65 0 - 10.0-70.3 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 18 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 112 - HB3 GLU 413 far 0 25 0 - 5.2-63.9 HA2 GLY 110 - HB3 GLU 81 far 0 93 0 - 5.5-17.2 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 5.5-66.0 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 5.6-7.4 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.0-13.8 HA2 GLY 110 - HB3 GLU 381 far 0 93 0 - 6.0-73.1 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 6.1-9.6 HA GLU 81 - HB2 ARG 74 far 0 86 0 - 6.1-15.1 HA2 GLY 110 - HB3 GLU 413 far 0 40 0 - 6.4-71.0 QA GLY 128 - HB3 GLU 113 far 0 46 0 - 6.9-21.6 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 7.0-68.3 QA GLY 128 - HB3 GLU 413 far 0 46 0 - 7.4-40.6 HA2 GLY 110 - HB2 ARG 374 far 0 76 0 - 7.8-65.4 HA2 GLY 110 - HB2 ARG 74 far 0 76 0 - 8.0-21.8 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 8.2-24.2 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 8.3-18.1 HD3 PRO 112 - HB2 ARG 74 far 0 50 0 - 9.2-16.4 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 30 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 74 far 6 59 10 - 3.4-9.1 HB2 GLU 113 - HB3 GLU 413 far 5 47 10 - 2.5-66.7 QB GLU 76 - HB3 GLU 81 far 2 76 3 - 3.9-14.1 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 3.9-6.2 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.1-6.0 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 5.1-13.1 QB GLU 76 - HB3 GLU 113 far 0 30 0 - 5.5-21.4 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.7-17.0 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 6.1-17.4 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 6.1-69.4 QG PRO 75 - HB3 GLU 113 far 0 25 0 - 6.4-19.1 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 6.6-18.6 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 6.8-53.7 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.0-8.8 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 7.4-15.1 QG PRO 75 - HB3 GLU 413 far 0 25 0 - 7.5-46.2 HG LEU 93 - HB3 GLU 381 far 0 89 0 - 7.6-66.9 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 8.4-14.2 HB2 PRO 109 - HB2 ARG 74 far 0 59 0 - 8.6-23.5 HB2 PRO 109 - HB2 ARG 374 far 0 59 0 - 8.8-63.0 HB2 PRO 109 - HB3 GLU 81 far 0 76 0 - 8.9-19.6 HG LEU 93 - HB3 GLU 81 far 0 89 0 - 9.0-20.7 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 9.1-15.5 HB2 GLU 113 - HB2 ARG 74 far 0 86 0 - 9.1-19.6 HB2 PRO 109 - HB3 GLU 381 far 0 76 0 - 9.4-70.7 HG LEU 93 - HB2 ARG 374 far 0 71 0 - 9.4-59.2 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 9.6-68.7 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 9.9-13.5 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 30 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 13 63 65 33 3.2-5.6 4.3/2919=19...(3) HG2 GLU 85 - HB3 GLU 81 far 11 65 18 - 2.0-12.6 HG2 GLU 114 - HB3 GLU 113 far 3 25 13 - 3.9-7.4 HG2 GLU 85 - HB3 GLU 381 far 2 65 3 - 2.0-69.8 HG2 GLU 76 - HB2 ARG 74 far 0 43 0 - 5.2-10.8 QG GLN 105 - HB2 ARG 374 far 0 71 0 - 5.4-46.5 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 5.4-18.2 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.5-17.6 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 5.7-54.7 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 6.0-17.3 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 6.5-13.4 QG GLN 105 - HB3 GLU 381 far 0 89 0 - 6.6-53.3 QG GLN 105 - HB3 GLU 81 far 0 89 0 - 6.7-22.5 QG GLN 107 - HB2 ARG 74 far 0 63 0 - 6.7-27.0 HG2 GLU 114 - HB3 GLU 413 far 0 25 0 - 6.7-69.6 HG2 GLU 76 - HB3 GLU 81 far 0 57 0 - 6.8-16.5 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 7.1-11.0 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 7.1-16.0 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.7-10.9 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 7.7-67.5 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 7.8-71.3 HG2 GLU 76 - HB3 GLU 113 far 0 21 0 - 7.8-24.7 QG GLN 107 - HB2 ARG 374 far 0 63 0 - 8.1-48.9 HG2 GLU 85 - HB2 ARG 374 far 0 50 0 - 8.8-62.1 HG2 GLU 114 - HB2 ARG 374 far 0 50 0 - 8.9-63.2 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 9.2-54.2 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 9.4-62.1 HG2 GLU 114 - HB3 GLU 381 far 0 65 0 - 9.8-71.3 HG2 GLU 114 - HB2 ARG 74 far 0 50 0 - 10.0-22.5 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): 2 out of 26 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 70 + HA GLN 71 OK 33 43 100 77 3.7-4.7 276/2.9=56, ~285=22...(5) HB2 GLU 81 - HA GLN 82 far 14 92 15 - 3.8-5.7 QG PRO 75 - HA GLN 82 far 10 96 10 - 2.3-12.3 HG LEU 93 - HA LEU 89 lone 9 82 53 20 3.0-6.8 3263/4.1=8, 2.1/3278=7...(4) QG PRO 75 - HA GLN 71 far 8 53 15 - 3.0-9.1 QB GLN 82 - HA GLN 382 far 5 100 5 - 3.4-54.3 QB GLU 76 - HA GLN 82 far 5 99 5 - 1.8-13.8 HB2 GLU 81 - HA LEU 389 far 0 71 0 - 5.0-65.3 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 5.4-8.4 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 5.9-70.2 QB ARG 70 - HA GLN 82 far 0 83 0 - 6.0-16.2 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 6.7-16.0 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 6.9-9.5 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 7.0-16.1 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.3-13.4 HB2 PRO 109 - HA GLN 82 far 0 99 0 - 7.3-16.6 QG PRO 75 - HA LEU 389 far 0 75 0 - 7.7-44.2 HB2 GLU 113 - HA LEU 389 far 0 66 0 - 7.8-63.9 QB ARG 70 - HA LEU 89 far 0 62 0 - 8.0-12.9 QG PRO 75 - HA LEU 89 far 0 75 0 - 8.1-16.4 QB GLN 82 - HA LEU 389 far 0 83 0 - 9.3-49.9 HB2 GLU 81 - HA GLN 71 far 0 49 0 - 9.3-19.4 QB ARG 70 - HA LEU 389 far 0 62 0 - 9.4-39.8 QB GLN 82 - HA LEU 89 far 0 83 0 - 9.4-12.2 HG LEU 93 - HA GLN 382 far 0 100 0 - 10.0-67.4 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 18 assignments used, quality = 0.96: * QG GLN 82 + HA GLN 82 OK 90 100 100 90 2.1-3.0 3.5=76, 1056/2.9=40...(5) HG3 GLN 71 + HA GLN 71 OK 55 59 100 94 2.5-3.9 4.2=44, 272/2.9=43...(8) HG2 GLU 81 - HA GLN 82 poor 20 63 45 69 3.4-6.6 ~1058=19, 2911/2.9=18...(9) QG GLN 82 - HA GLN 382 far 5 100 5 - 3.6-55.4 QB GLU 90 - HA GLN 382 far 3 68 5 - 4.3-47.5 HG2 GLU 81 - HA LEU 389 far 0 45 0 - 4.8-67.3 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.4 QG GLN 107 - HA GLN 71 far 0 57 0 - 6.4-26.7 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 7.1-10.7 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 7.4-72.1 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 7.7-15.9 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 7.8-17.7 QG GLN 82 - HA LEU 389 far 0 83 0 - 8.1-50.6 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 8.3-61.4 QB GLU 90 - HA GLN 82 far 0 68 0 - 8.4-11.2 QG GLN 107 - HA LEU 89 far 0 80 0 - 9.0-13.4 QG GLN 82 - HA LEU 89 far 0 83 0 - 9.1-13.1 QG GLN 107 - HA GLN 371 far 0 57 0 - 9.3-45.4 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLN 82 - QB GLN 382 far 5 100 5 - 3.4-54.3 HA PRO 112 - QB GLN 82 far 0 65 0 - 8.5-14.1 HA LEU 89 - QB GLN 382 far 0 89 0 - 9.3-49.9 HA LEU 89 - QB GLN 82 far 0 89 0 - 9.4-12.2 HA GLN 91 - QB GLN 382 far 0 89 0 - 9.7-45.4 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 poor 13 63 20 - 4.1-6.7 QB GLU 90 - QB GLN 382 far 3 68 5 - 4.7-32.5 QG GLN 82 - QB GLN 382 far 3 100 3 - 4.3-39.3 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 6.2-54.9 QB GLU 90 - QB GLN 82 far 0 68 0 - 8.7-11.2 HG2 GLU 113 - QB GLN 82 far 0 83 0 - 9.2-16.6 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 2.3-3.0 3.0=100 HB2 MET 83 - HA MET 383 far 10 100 10 - 3.0-65.2 HB VAL 77 - HA MET 83 far 5 60 8 - 2.7-17.3 HG3 GLU 81 - HA MET 83 far 0 100 0 - 6.5-8.9 HG3 GLU 81 - HA MET 383 far 0 100 0 - 7.8-69.7 HB VAL 77 - HA MET 383 far 0 60 0 - 9.1-71.0 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.1-3.6 3.9=100 HG2 MET 83 - HA MET 383 far 10 100 10 - 3.9-65.0 HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.7-21.8 HD3 ARG 44 - HA MET 83 far 0 95 0 - 8.0-23.6 HB2 CYS 69 - HA MET 383 far 0 99 0 - 8.1-58.1 HD3 ARG 44 - HA MET 383 far 0 95 0 - 8.8-58.8 Violated in 1 structures by 0.01 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 83 - HB2 MET 383 far 10 100 10 - 3.0-65.2 HD2 PRO 109 - HB2 MET 383 far 0 100 0 - 7.7-68.0 HD2 PRO 109 - HB2 MET 83 far 0 100 0 - 9.9-19.7 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 6 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 MET 83 - HB2 MET 383 far 5 100 5 - 1.8-62.4 HB2 CYS 69 - HB2 MET 83 far 5 99 5 - 4.9-19.9 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 7.0-21.9 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 7.8-56.4 HD3 ARG 44 - HB2 MET 383 far 0 95 0 - 8.2-56.4 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 2 out of 18 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 QE MET 83 + HA LEU 84 OK 57 87 75 88 2.8-6.0 1639=40, 1647/2.9=29...(14) ?HB3 LEU 73 - HA LEU 84 poor 17 28 60 - 3.7-18.8 HB2 LEU 86 - HA LEU 84 far 12 98 13 - 4.2-6.8 ?HB3 LEU 73 - HA LEU 384 far 1 28 5 - 3.7-57.9 QE MET 83 - HA LEU 384 far 0 87 0 - 4.9-33.8 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 5.5-16.6 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 5.9-56.8 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.8-11.1 QD LYS 80 - HA LEU 384 far 0 93 0 - 7.0-46.0 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 7.0-61.9 HG LEU 89 - HA LEU 84 far 0 73 0 - 7.3-10.1 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 7.7-16.6 HG LEU 89 - HA LEU 384 far 0 73 0 - 8.3-63.3 HB2 LEU 62 - HA LEU 84 far 0 100 0 - 9.0-16.2 QB ARG 48 - HA LEU 84 far 0 65 0 - 9.4-25.4 HG2 ARG 78 - HA LEU 384 far 0 95 0 - 9.8-65.6 HB2 ARG 108 - HA LEU 384 far 0 99 0 - 9.9-70.8 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.30 A): 3 out of 9 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-4.3 812=73, 321/2.5=69...(13) HG LEU 87 + HA LEU 84 OK 67 97 70 98 3.7-5.3 2.1/3123=62, 2.1/3124=46...(17) HG LEU 86 + HA LEU 84 OK 32 95 48 71 2.5-7.1 3075/383=27...(8) HG3 PRO 112 - HA LEU 84 far 0 100 0 - 5.0-9.4 HG LEU 86 - HA LEU 384 far 0 95 0 - 5.5-59.6 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 7.7-18.8 HG LEU 87 - HA LEU 384 far 0 97 0 - 8.0-56.6 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.3-11.1 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 9.3-57.5 Violated in 5 structures by 0.08 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 3 out of 11 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.7-3.7 816=76, 2.1/812=46...(20) QD1 LEU 87 + HA LEU 84 OK 91 100 93 99 1.5-5.1 3123=76, 2.1/3124=40...(18) ?HB3 LEU 73 + HA LEU 84 OK 23 95 55 44 3.7-18.8 1080/2.9=14...(7) ?HB3 LEU 73 - HA LEU 384 far 5 95 5 - 3.7-57.9 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 5.0-9.2 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 5.7-15.2 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 6.3-31.8 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 8.2-28.6 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 8.2-35.5 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 9.1-32.0 QD2 LEU 45 - HA LEU 84 far 0 97 0 - 9.9-26.1 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 2.1-2.5 2.5=100 HA LYS 80 - QB LEU 84 poor 17 65 38 70 3.0-8.9 2861/2.5=20, ~2860=17...(10) HA LEU 62 - QB LEU 84 far 0 87 0 - 5.9-14.9 HA LYS 80 - QB LEU 384 far 0 65 0 - 7.8-46.4 HA LEU 62 - QB LEU 384 far 0 87 0 - 9.1-39.6 HA LEU 93 - QB LEU 84 far 0 97 0 - 9.6-12.4 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 10 assignments used, quality = 0.98: * HG LEU 84 + QB LEU 84 OK 98 100 100 98 2.1-2.4 2.5=90, 2.1/2994=30...(14) HG3 PRO 112 - QB LEU 84 lone 11 100 63 18 2.6-6.6 3777/2998=11, 3776/2.5=6 HG LEU 86 - QB LEU 84 far 0 95 0 - 4.2-8.0 HG LEU 87 - QB LEU 84 far 0 97 0 - 4.2-7.0 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 6.4-16.7 HG LEU 86 - QB LEU 384 far 0 95 0 - 6.7-43.7 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 7.1-41.9 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 7.5-42.1 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.6-9.8 HG LEU 87 - QB LEU 384 far 0 97 0 - 9.3-40.2 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 1.9-2.6 2.5=100 QD1 LEU 87 + QB LEU 84 OK 88 100 90 98 2.5-5.7 3123/2.5=45, 3117=37...(24) ?HB3 LEU 73 - QB LEU 84 poor 10 95 23 47 2.5-16.2 1932/2938=13...(7) ?HB3 LEU 73 - QB LEU 384 far 5 95 5 - 2.4-42.4 QD2 LEU 89 - QB LEU 84 far 2 100 3 - 3.0-8.0 QD1 LEU 65 - QB LEU 84 far 2 93 3 - 4.0-12.2 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 5.5-21.3 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 6.3-15.4 QD1 LEU 87 - QB LEU 384 far 0 100 0 - 7.3-18.1 QD1 LEU 84 - QB LEU 384 far 0 100 0 - 8.3-18.0 QD2 LEU 45 - QB LEU 84 far 0 97 0 - 9.9-22.4 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 13 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLU 85 - HA GLU 385 far 5 100 5 - 3.7-49.0 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 5.0-10.9 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 5.5-8.6 QB GLU 114 - HA GLU 85 far 0 98 0 - 6.4-9.1 HG3 MET 83 - HA GLU 385 far 0 65 0 - 6.4-63.4 QG GLU 90 - HA GLU 85 far 0 89 0 - 6.5-8.5 HG3 MET 83 - HA GLU 85 far 0 65 0 - 7.0-9.9 QB GLU 114 - HA GLU 385 far 0 98 0 - 7.0-50.6 QB GLN 105 - HA GLU 85 far 0 63 0 - 8.8-14.3 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 9.6-61.3 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.9-14.5 QG GLU 90 - HA GLU 385 far 0 89 0 - 9.9-44.5 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 2.0-3.4 1389=72, 1.8/326=70...(8) HB2 LEU 89 - HA GLU 85 lone 11 99 98 12 1.5-4.7 1144/409=6, ~1088=6 HG3 GLU 85 - HA GLU 385 far 3 100 3 - 4.6-66.8 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 6.1-11.0 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 6.9-65.1 HG3 GLU 76 - HA GLU 85 far 0 71 0 - 7.7-19.0 HG3 GLU 114 - HA GLU 385 far 0 97 0 - 8.2-68.7 Violated in 1 structures by 0.01 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 8 assignments used, quality = 0.98: * HG2 GLU 85 + HA GLU 85 OK 98 100 100 98 2.2-3.6 1390=79, 1.8/325=63...(6) HG2 GLU 81 - HA GLU 85 far 7 65 10 - 4.0-11.1 HG2 GLU 85 - HA GLU 385 far 5 100 5 - 4.0-67.2 HG2 GLU 81 - HA GLU 385 far 2 65 3 - 3.7-69.0 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 5.5-10.9 QG GLN 105 - HA GLU 85 far 0 97 0 - 6.8-14.3 HG2 GLU 76 - HA GLU 85 far 0 100 0 - 7.4-18.7 HG2 GLU 114 - HA GLU 385 far 0 100 0 - 9.3-68.3 Violated in 7 structures by 0.07 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.3-2.5 2.5=100 HA GLU 85 - QB GLU 385 far 5 100 5 - 3.7-49.0 HA GLU 114 - QB GLU 85 far 0 93 0 - 7.6-11.6 HA GLU 114 - QB GLU 385 far 0 93 0 - 9.0-51.9 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 9 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 GLU 85 - QB GLU 385 far 5 100 5 - 2.0-50.9 HG2 GLU 114 - QB GLU 85 far 5 100 5 - 4.2-10.4 HG2 GLU 81 - QB GLU 85 lone 4 65 43 16 2.0-9.7 ~1083=7, 2911/3042=5, ~2914=4 HG2 GLU 81 - QB GLU 385 far 2 65 3 - 4.9-52.5 QG GLN 105 - QB GLU 85 far 0 97 0 - 5.2-13.4 HG2 GLU 76 - QB GLU 85 far 0 100 0 - 5.8-16.2 HG2 GLU 114 - QB GLU 385 far 0 100 0 - 8.2-51.9 QG GLN 105 - QB GLU 385 far 0 97 0 - 9.2-35.7 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 19 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 2.1-3.4 3544=63, 1.8/3545=37...(17) QE MET 83 - HA LEU 86 far 5 98 5 - 3.8-8.7 QD LYS 80 - HA LEU 386 far 2 76 3 - 3.9-47.9 HB2 LEU 86 - HA LEU 386 far 0 100 0 - 4.7-64.2 QE MET 83 - HA LEU 386 far 0 98 0 - 5.3-36.0 HG2 ARG 78 - HA LEU 386 far 0 100 0 - 5.6-67.5 HG2 ARG 78 - HA LEU 86 far 0 100 0 - 6.0-19.7 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.3-6.9 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 6.4-14.2 QD LYS 80 - HA LEU 86 far 0 76 0 - 6.4-13.8 HB2 ARG 108 - HA LEU 86 far 0 100 0 - 7.7-17.7 QB LEU 84 - HA LEU 386 far 0 98 0 - 7.9-44.5 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.0-11.7 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.5-11.2 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 8.9-13.1 QB ARG 48 - HA LEU 86 far 0 87 0 - 9.3-26.4 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.5-3.8 342/3.0=60, 2.1/827=59...(15) HG2 ARG 103 + HA ARG 103 OK 37 38 100 98 2.5-3.7 1.8/3544=64, 4.2=49...(16) HG LEU 86 - HA LEU 386 far 3 100 3 - 4.7-61.4 HG LEU 87 - HA LEU 86 far 0 100 0 - 5.0-7.2 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.6-7.8 HG LEU 87 - HA LEU 386 far 0 100 0 - 6.7-58.5 HG LEU 84 - HA LEU 86 far 0 95 0 - 6.8-9.3 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 7.2-11.7 HB3 ARG 74 - HA LEU 386 far 0 99 0 - 8.5-59.6 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 8.9-11.7 HG LEU 84 - HA LEU 386 far 0 95 0 - 9.1-63.1 QB ARG 48 - HA LEU 86 far 0 76 0 - 9.3-26.4 Violated in 5 structures by 0.01 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 1.9-4.1 4.0=100 QD1 LEU 86 - HA LEU 386 far 8 100 8 - 5.2-35.6 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 3 out of 19 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 99 100 100 99 1.8-3.7 827=80, 2.1/337=42...(13) QD1 LEU 122 + HA ARG 103 OK 32 49 85 76 3.7-4.6 4007/4.4=18, 3556/3.0=15...(16) QD2 LEU 122 + HA ARG 103 OK 21 47 58 78 3.6-5.6 4008/4.4=20, 827=20...(15) QQG VAL 104 - HA ARG 103 poor 19 54 35 - 4.4-5.1 QG2 VAL 77 - HA LEU 86 far 2 100 3 - 4.6-14.1 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 4.7-7.2 QG2 VAL 77 - HA LEU 386 far 0 100 0 - 4.7-41.6 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 5.0-9.3 QG1 VAL 77 - HA LEU 86 far 0 95 0 - 5.2-15.7 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.3-7.7 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 5.6-8.2 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 5.7-35.8 QQG VAL 104 - HA LEU 86 far 0 87 0 - 7.2-12.4 QG1 VAL 77 - HA LEU 386 far 0 95 0 - 7.3-41.5 QG1 VAL 88 - HA LEU 386 far 0 89 0 - 7.6-34.0 QG1 VAL 77 - HA ARG 403 far 0 61 0 - 9.3-45.4 QG2 VAL 77 - HA ARG 403 far 0 68 0 - 9.5-45.2 Violated in 1 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 86 - HB2 LEU 386 far 8 100 8 - 4.7-64.2 HA GLU 76 - HB2 LEU 86 far 0 100 0 - 8.3-18.2 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 1 out of 11 assignments used, quality = 0.97: * HG LEU 86 + HB2 LEU 86 OK 97 100 100 97 2.3-3.0 3.0=78, 2.1/3055=40...(14) HG LEU 86 - HB2 LEU 386 far 5 100 5 - 2.6-61.9 HG LEU 87 - HB2 LEU 86 far 5 100 5 - 2.9-6.5 HG LEU 87 - HB2 LEU 386 far 0 100 0 - 5.9-58.9 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.9-9.5 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 7.8-63.4 HB3 ARG 74 - HB2 LEU 386 far 0 99 0 - 8.1-60.1 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 8.3-27.4 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 8.5-12.8 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 8.7-31.0 HB3 ARG 74 - HB2 LEU 86 far 0 99 0 - 9.7-17.5 Violated in 15 structures by 0.18 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-2.9 3.2=100 QD1 LEU 86 - HB2 LEU 386 far 13 100 13 - 3.0-36.0 ?HB3 LEU 73 - HB2 LEU 386 far 2 90 3 - 4.8-60.4 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 11 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-3.2 3.2=100 QD2 LEU 86 - HB2 LEU 386 far 13 100 13 - 3.8-36.2 QG2 VAL 77 - HB2 LEU 86 far 5 100 5 - 4.1-13.7 QG1 VAL 88 - HB2 LEU 86 far 4 89 5 - 5.0-8.6 ?HB3 LEU 73 - HB2 LEU 386 far 2 100 3 - 4.8-60.4 QG1 VAL 77 - HB2 LEU 86 far 2 95 3 - 4.6-14.8 QG2 VAL 77 - HB2 LEU 386 far 0 100 0 - 5.7-42.0 QG1 VAL 88 - HB2 LEU 386 far 0 89 0 - 7.8-34.3 QG1 VAL 77 - HB2 LEU 386 far 0 95 0 - 8.3-41.8 QQG VAL 104 - HB2 LEU 86 far 0 87 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 2 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 HB VAL 88 + HA LEU 87 OK 77 100 78 99 5.3-6.6 3160/3.5=77, ~1107=53...(9) HG2 GLU 41 - HA LEU 387 far 0 97 0 - 9.2-46.3 HG2 GLU 41 - HA LEU 87 far 0 97 0 - 9.9-34.0 HB2 LEU 87 - HA LEU 387 far 0 100 0 - 10.0-53.6 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.51 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.5-4.3 2.1/847=75, 2.1/348=59...(14) HG LEU 86 + HA LEU 87 OK 55 100 58 95 3.3-6.6 3076/2.9=39, 3075/377=27...(15) HG LEU 86 - HA LEU 387 far 0 100 0 - 5.3-57.0 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 5.3-7.3 QB ARG 48 - HA LEU 87 far 0 68 0 - 5.4-28.5 QB ARG 48 - HA LEU 387 far 0 68 0 - 6.3-31.7 HG LEU 84 - HA LEU 87 far 0 97 0 - 6.5-9.7 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 6.8-11.0 HG LEU 87 - HA LEU 387 far 0 100 0 - 7.3-54.0 HB3 GLU 41 - HA LEU 387 far 0 95 0 - 9.5-47.4 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 9.7-33.5 Violated in 13 structures by 0.19 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 2.0-3.7 3.9=94, 2.1/847=84...(15) QD1 LEU 65 - HA LEU 87 far 0 93 0 - 5.5-17.5 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.7-8.1 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 5.9-7.7 QD1 LEU 87 - HA LEU 387 far 0 100 0 - 6.3-29.7 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 6.4-29.1 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 7.8-26.3 QD2 LEU 45 - HA LEU 387 far 0 97 0 - 7.8-22.2 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 9.2-30.3 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.0-4.0 3.9=100 QD2 LEU 87 - HA LEU 387 far 0 100 0 - 6.0-29.9 HG LEU 65 - HA LEU 87 far 0 76 0 - 6.0-22.3 HG LEU 65 - HA LEU 387 far 0 76 0 - 7.9-50.2 Violated in 1 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 6.2-30.9 HA GLU 41 - HB2 LEU 387 far 0 60 0 - 8.1-48.0 HA LEU 87 - HB2 LEU 387 far 0 100 0 - 10.0-53.6 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): 2 out of 11 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 86 + HB2 LEU 87 OK 55 100 58 96 2.5-7.8 2.1/3052=51, 3076/4.1=36...(15) HG LEU 84 - HB2 LEU 87 poor 19 97 20 - 4.3-9.8 QB ARG 48 - HB2 LEU 87 far 9 68 13 - 4.7-27.9 HG2 GLN 91 - HB2 LEU 87 far 8 60 13 - 4.5-7.9 HG LEU 86 - HB2 LEU 387 far 0 100 0 - 5.7-56.4 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 5.9-12.0 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 6.1-31.1 HG LEU 87 - HB2 LEU 387 far 0 100 0 - 8.0-53.3 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 8.4-33.2 HB3 GLU 41 - HB2 LEU 387 far 0 95 0 - 9.9-46.7 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 84 + HB2 LEU 87 OK 25 100 30 84 3.3-7.8 3.8/3131=28...(13) QD1 LEU 65 - HB2 LEU 87 far 2 93 3 - 4.8-16.6 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 6.0-29.0 QD1 LEU 87 - HB2 LEU 387 far 0 100 0 - 6.5-29.2 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 6.6-8.8 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 7.2-25.9 QD2 LEU 45 - HB2 LEU 387 far 0 97 0 - 8.1-21.8 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 9.4-29.1 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-3.2 3.2=100 HG LEU 65 - HB2 LEU 87 far 6 76 8 - 4.5-21.4 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 6.5-49.6 QD2 LEU 87 - HB2 LEU 387 far 0 100 0 - 7.2-29.1 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 97 100 98 99 3.7-5.6 3107/2.9=58, 4.1/376=46...(16) Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 1.9-2.5 3.2=100 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.0-3.9 3.0=100 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 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 6.9-15.1 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 8.4-11.6 QG2 VAL 88 - HB VAL 388 far 0 100 0 - 9.5-30.4 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): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 85 + HA LEU 89 OK 20 99 43 48 4.3-6.7 3171/3.0=19, 3180/859=15...(4) HG3 GLU 85 - HA GLN 82 far 14 80 18 - 3.2-9.1 HG3 GLU 76 - HA GLN 82 far 3 66 5 - 4.4-16.0 HG3 GLU 85 - HA GLN 382 far 2 80 3 - 4.2-70.6 HG3 GLU 114 - HA GLN 82 far 0 82 0 - 6.4-15.3 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 6.5-11.2 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 6.6-65.2 HB2 LEU 89 - HA GLN 382 far 0 83 0 - 6.8-68.6 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 7.1-10.2 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 9.0-19.1 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 25 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-3.8 2.1/859=74, 4.3=73...(12) QB LEU 84 - HA GLN 82 poor 16 54 30 - 3.2-8.4 HB2 ARG 78 - HA GLN 82 poor 10 43 23 - 3.6-9.7 HG3 PRO 109 - HA LEU 89 poor 7 89 30 26 4.7-9.2 3183/365=8, 3179/859=8...(5) QD LYS 80 - HA GLN 382 far 2 77 3 - 5.2-51.1 QB LEU 84 - HA LEU 89 far 0 73 0 - 5.5-7.8 QD LYS 80 - HA GLN 82 far 0 77 0 - 5.8-9.0 HB2 ARG 78 - HA GLN 382 far 0 43 0 - 6.0-70.7 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 6.4-12.6 QD LYS 80 - HA LEU 89 far 0 97 0 - 6.4-17.2 HG LEU 89 - HA GLN 382 far 0 83 0 - 6.5-69.5 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 6.6-16.7 QD LYS 80 - HA LEU 389 far 0 97 0 - 6.7-47.1 HB2 ARG 78 - HA LEU 389 far 0 60 0 - 6.8-65.7 HG LEU 89 - HA GLN 82 far 0 83 0 - 7.6-12.1 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 7.8-58.5 QB LEU 84 - HA LEU 389 far 0 73 0 - 8.1-43.8 HB3 ARG 108 - HA LEU 89 far 0 78 0 - 8.2-14.0 HG3 PRO 109 - HA GLN 82 far 0 67 0 - 8.5-16.7 QB LEU 84 - HA GLN 382 far 0 54 0 - 8.7-48.1 HG2 ARG 70 - HA LEU 89 far 0 95 0 - 9.6-15.0 HB3 ARG 108 - HA GLN 382 far 0 58 0 - 10.0-77.2 HB2 LEU 62 - HA GLN 82 far 0 60 0 - 10.0-19.7 Violated in 1 structures by 0.01 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 1 out of 11 assignments used, quality = 0.99: * QD1 LEU 89 + HA LEU 89 OK 99 100 100 99 1.8-4.1 859=85, 2.1/365=58...(10) QD2 LEU 93 - HA LEU 89 poor 13 87 50 30 3.1-6.3 3266/4.3=9, 3289/3192=7...(6) ?HB3 LEU 73 - HA GLN 82 far 2 79 3 - 3.9-17.5 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 5.0-42.5 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 5.5-10.6 HG LEU 73 - HA GLN 82 far 0 54 0 - 6.4-19.7 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 8.6-38.2 HG LEU 73 - HA GLN 382 far 0 54 0 - 9.1-62.9 QD2 LEU 93 - HA GLN 382 far 0 66 0 - 9.3-39.8 HG LEU 73 - HA LEU 89 far 0 73 0 - 9.8-19.7 Violated in 14 structures by 0.24 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 2 out of 15 assignments used, quality = 0.99: * QD2 LEU 89 + HA LEU 89 OK 99 100 100 99 1.8-3.6 856=66, 2.1/859=56...(13) QD1 LEU 65 + HA LEU 89 OK 23 90 40 62 3.2-13.3 2361/3177=24, 792=14...(7) QD1 LEU 84 - HA GLN 82 far 10 82 13 - 2.1-7.7 QD1 LEU 65 - HA LEU 389 far 2 90 3 - 4.3-29.5 ?HB3 LEU 73 - HA GLN 82 far 2 74 3 - 3.9-17.5 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.6-7.7 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 5.6-10.0 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 6.0-9.0 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 6.4-11.3 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 6.6-36.8 QD2 LEU 89 - HA GLN 382 far 0 83 0 - 7.2-40.6 QD1 LEU 65 - HA GLN 82 far 0 69 0 - 7.5-17.8 QD1 LEU 84 - HA LEU 389 far 0 100 0 - 8.1-32.9 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 8.8-37.5 Violated in 1 structures by 0.02 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 2.2-3.0 3.0=100 HA ALA 115 - HB2 LEU 89 far 2 100 3 - 5.2-9.5 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 6.5-11.2 HA GLN 82 - HB2 LEU 389 far 0 89 0 - 6.8-68.6 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 7.0-11.2 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 8.5-18.7 QA GLY 106 - HB2 LEU 89 far 0 90 0 - 9.0-13.3 HA LEU 65 - HB2 LEU 389 far 0 87 0 - 9.4-55.7 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 9.5-13.2 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 14 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 109 - HB2 LEU 89 poor 7 89 33 25 3.1-8.9 3183/3.2=11, 3179/3.2=10...(4) QD LYS 80 - HB2 LEU 89 far 5 97 5 - 4.7-15.3 HB2 ARG 78 - HB2 LEU 389 far 2 60 3 - 4.6-67.5 QB LEU 84 - HB2 LEU 89 lone 0 73 38 0 4.2-7.4 QD LYS 80 - HB2 LEU 389 far 0 97 0 - 6.1-48.6 HB3 ARG 108 - HB2 LEU 89 far 0 78 0 - 6.7-13.1 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 6.8-45.3 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 7.2-13.1 HB2 ARG 78 - HB2 LEU 89 far 0 60 0 - 8.2-17.3 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 9.2-60.2 HG2 ARG 70 - HB2 LEU 89 far 0 95 0 - 9.5-15.3 HG LEU 89 - HB2 LEU 389 far 0 100 0 - 9.6-66.1 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 2.0-3.2 3.2=100 QD2 LEU 93 - HB2 LEU 89 poor 15 87 30 58 3.8-7.1 3294/1175=28...(11) QD1 LEU 89 - HB2 LEU 389 far 0 100 0 - 6.8-39.7 HG LEU 73 - HB2 LEU 389 far 0 73 0 - 7.5-59.6 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 8.6-18.6 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 2.0-3.2 3.2=100 QD1 LEU 84 - HB2 LEU 89 far 5 100 5 - 4.2-9.3 QD1 LEU 87 - HB2 LEU 89 far 5 100 5 - 4.9-7.6 QD1 LEU 65 - HB2 LEU 89 far 2 90 3 - 5.1-14.4 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 6.0-31.0 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 7.2-34.4 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 8.6-34.1 QD2 LEU 89 - HB2 LEU 389 far 0 100 0 - 8.8-37.9 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.1-2.5 2.5=100 QG GLN 82 - HA GLU 390 far 0 68 0 - 5.2-50.2 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 6 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-3.1 3.5=100 QB GLU 85 - HA GLU 90 far 0 89 0 - 6.1-8.3 HG3 PRO 40 - HA GLU 90 far 0 60 0 - 8.0-30.7 QB GLU 85 - HA GLU 390 far 0 89 0 - 8.1-47.0 HG3 MET 83 - HA GLU 390 far 0 97 0 - 8.5-61.2 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.2-12.2 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 3 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.1-2.5 2.5=100 HA ALA 43 - QB GLU 90 far 0 97 0 - 8.9-27.2 HA ALA 43 - QB GLU 390 far 0 97 0 - 9.8-31.9 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 11 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 90 lone 2 89 35 6 5.1-7.0 ~409=5 HG3 MET 83 - QB GLU 390 far 0 97 0 - 6.1-42.8 QB GLU 85 - QB GLU 390 far 0 89 0 - 6.7-30.2 HG3 PRO 40 - QB GLU 90 far 0 60 0 - 7.1-28.6 HG3 MET 83 - QB GLU 90 far 0 97 0 - 7.6-12.9 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 8.5-22.7 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.0-11.5 QB GLN 71 - QB GLU 390 far 0 100 0 - 9.3-19.6 HG3 PRO 40 - QB GLU 390 far 0 60 0 - 9.4-33.7 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 9.5-34.8 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 7 100 8 - 4.1-7.6 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.6-3.8 3.8=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 6.2-9.8 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 7.0-11.8 QB ARG 66 - HA GLN 391 far 0 76 0 - 9.1-37.2 QB ARG 66 - HA GLN 91 far 0 76 0 - 9.2-16.4 HG LEU 84 - HA GLN 91 far 0 85 0 - 9.8-13.3 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 11 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 74 76 100 97 3.6-4.3 ~413=41, ~420=40...(9) HA PRO 112 - QB GLN 91 far 2 97 3 - 5.9-7.6 HB3 SER 111 - QB GLN 91 far 0 73 0 - 7.7-11.0 HA ARG 46 - QB GLN 91 far 0 97 0 - 8.0-27.9 HB3 SER 111 - QB GLN 391 far 0 73 0 - 8.6-41.6 HA GLN 82 - QB GLN 391 far 0 89 0 - 8.7-43.8 HA ARG 46 - QB GLN 391 far 0 97 0 - 9.2-25.6 HA GLN 105 - QB GLN 91 far 0 100 0 - 9.4-12.8 HA GLN 59 - QB GLN 391 far 0 93 0 - 9.8-36.7 HB3 SER 79 - QB GLN 391 far 0 65 0 - 9.9-46.1 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 6 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 87 - QB GLN 91 poor 12 60 20 - 4.0-7.1 HG3 PRO 112 - QB GLN 91 far 5 90 5 - 4.4-8.9 QB ARG 66 - QB GLN 391 far 0 76 0 - 6.1-21.9 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.2-13.2 HG LEU 84 - QB GLN 91 far 0 85 0 - 6.7-9.9 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.9-3.0 3.0=100 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 7.2-13.6 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 6 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 87 95 100 92 2.4-4.5 108/2.7=37, 3746/3238=35...(12) HA GLN 91 - HB2 PHE 92 far 4 76 5 - 5.6-5.9 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 6.7-8.9 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 8.0-11.0 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 9.0-62.0 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 8 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLN 101 - HA LEU 93 poor 20 83 38 63 3.3-6.6 4065/3332=35...(6) HB3 PRO 112 - HA LEU 93 far 4 78 5 - 5.0-9.3 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.9-8.8 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.2-16.4 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.7-11.4 HB2 LEU 65 - HA LEU 393 far 0 90 0 - 8.8-54.6 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.1-11.6 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 7 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.7 874=89, 2.1/881=82...(16) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 6.6-9.7 QG PRO 75 - HA LEU 393 far 0 97 0 - 8.5-42.7 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.8-11.2 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 9.6-13.5 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 9.6-11.3 QB GLU 76 - HA LEU 393 far 0 99 0 - 9.8-45.7 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 1.9-4.0 877=100, 2.1/881=87...(19) HB3 LEU 96 + HA LEU 93 OK 90 92 100 98 2.1-4.8 3.2/3332=67, 3.0/3330=53...(14) QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.6-6.9 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.1-8.5 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 6.1-9.1 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.9-2.4 881=100, 2.1/389=51...(21) QD1 LEU 89 - HA LEU 93 far 11 87 13 - 3.5-7.4 Violated in 1 structures by 0.02 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.7-3.0 3.0=100 HA2 GLY 94 + HB2 LEU 93 OK 96 100 98 99 4.6-5.5 2.9/1176=60, ~1178=40...(14) HA LEU 62 - HB2 LEU 93 far 0 60 0 - 8.1-15.3 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 8.5-56.2 HA LEU 84 - HB2 LEU 93 far 0 97 0 - 9.5-12.4 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 11 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 6.3-9.7 QG PRO 75 - HB2 LEU 393 far 0 97 0 - 7.1-43.5 HB2 GLU 81 - HB2 LEU 393 far 0 89 0 - 7.3-64.7 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 8.1-13.2 HB2 GLU 81 - HB2 LEU 93 far 0 89 0 - 8.4-18.9 QB GLU 76 - HB2 LEU 393 far 0 99 0 - 9.1-46.5 QB GLN 82 - HB2 LEU 393 far 0 100 0 - 9.4-49.4 QG PRO 75 - HB2 LEU 93 far 0 97 0 - 9.5-19.1 QB GLU 76 - HB2 LEU 93 far 0 99 0 - 9.6-23.6 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.5 3.2=100 QG1 VAL 88 - HB2 LEU 93 far 3 63 5 - 4.9-7.2 HB3 LEU 96 - HB2 LEU 93 far 2 92 3 - 4.9-7.7 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 5.9-7.6 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 89 + HB2 LEU 93 OK 27 87 63 49 1.8-5.7 3263/3.0=12, 3195/4.0=11...(9) Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 5.8-30.0 QG ARG 48 - HA ALA 395 far 0 99 0 - 8.4-26.9 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 87 - QB ALA 95 far 0 100 0 - 7.9-10.0 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): 2 out of 3 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 OK 34 71 58 84 1.7-5.6 4109/469=26, 3.5/476=26...(9) QG GLN 105 - HA PRO 98 far 0 100 0 - 6.7-9.3 Violated in 0 structures by 0.00 A. Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.0-9.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.0-9.4 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.1-11.7 QB GLU 54 - HA PRO 98 far 0 60 0 - 9.7-21.1 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 + HB2 PRO 98 OK 24 97 80 31 3.9-5.6 ~3444=13, ~3445=13, ~465=9 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 6.2-8.0 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.2-10.3 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 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 7.9-10.7 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.2-11.7 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 17 structures by 0.07 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 - HB3 PRO 98 poor 19 97 20 - 3.9-5.7 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.1-7.3 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.5-6.1 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 6.1-8.4 HA PRO 98 - HB VAL 104 far 0 74 0 - 7.0-9.6 HA GLU 99 - HB VAL 104 far 0 69 0 - 7.7-9.4 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 9.1-10.8 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 9 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB3 PRO 98 far 2 71 3 - 4.1-7.6 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 4.2-7.2 QG GLN 105 - HB VAL 104 far 0 74 0 - 4.3-6.8 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 6.3-9.3 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 8.1-12.6 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 8.5-11.1 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 9.2-11.7 HG2 GLU 60 - HB VAL 104 far 0 72 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HA ALA 116 - HB VAL 104 far 2 41 5 - 5.0-7.7 HD2 PRO 98 - HB VAL 104 far 0 74 0 - 9.4-11.4 Violated in 4 structures by 0.02 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 8 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.1-2.2 2.5=100 HG LEU 68 - HA PHE 50 far 0 84 0 - 4.8-8.5 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 5.0-6.8 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 5.3-8.6 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.7-7.6 QG PRO 126 - HA GLU 99 far 0 78 0 - 7.3-17.4 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 8.4-16.0 QB GLU 54 - HA GLU 99 far 0 63 0 - 8.9-21.6 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.6-3.3 1411=100, 1192/2.9=30...(9) HB2 PRO 126 - HA GLU 99 far 0 68 0 - 7.9-19.7 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 9.4-14.0 HB2 LEU 87 - HA PHE 50 far 0 79 0 - 9.7-28.9 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 poor 17 45 68 55 4.1-5.4 3771=25, 549/1268=23...(7) HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 4.5-65.0 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.6 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.5-8.4 HA ARG 74 - HB2 GLU 113 far 0 43 0 - 7.5-17.6 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 4 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 5.9-9.3 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 6.9-17.0 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 9.4-62.4 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 3 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 84 87 100 97 2.0-4.8 3548=67, 2.5/3551=44...(18) HG2 ARG 123 + HA ILE 100 OK 24 99 30 81 4.0-6.9 631/2732=26, 625/3.2=23...(13) HB3 ARG 124 - HA ILE 100 far 0 90 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 3 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-2.9 3.2=94, 3.2/2732=39...(27) QD1 ILE 100 + HA ILE 100 OK 81 83 100 98 2.7-4.2 2732=57, 2.1/424=48...(20) QQG VAL 104 + HA ILE 100 OK 28 63 63 71 3.5-5.4 3.3/737=33, 1.9/3455=26...(11) QD2 LEU 118 - HA ILE 100 far 0 92 0 - 5.0-9.4 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.3-8.7 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 2.5-4.0 3482=93, 1.8/424=82...(22) HB3 LEU 122 + HA ILE 100 OK 68 99 100 69 2.6-5.0 3.2/4005=32, 429/3.0=18...(10) QB ALA 63 - HA ILE 100 far 0 63 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.1-4.2 2734=87, 2.1/2732=73...(24) Violated in 1 structures by 0.02 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 5 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 99 100 100 99 2.7-4.2 2732=68, 2.1/424=48...(21) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.3-2.9 3.2=94, 3.2/2732=39...(28) QD1 LEU 122 + HA ILE 100 OK 77 97 100 80 1.8-3.6 4005=28, 4007/3551=17...(20) QD2 LEU 122 + HA ILE 100 OK 69 96 100 73 1.8-4.2 2.1/4005=25...(16) QQG VAL 104 + HA ILE 100 OK 45 99 63 73 3.5-5.4 3.3/737=33, 1.9/3455=26...(11) 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 2.2-3.0 3.0=100 HA PHE 92 - HB ILE 100 far 0 87 0 - 9.3-12.3 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): 3 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 81 83 100 98 2.2-3.2 3.2=78, 2732/3.0=32...(21) QQG VAL 104 + HB ILE 100 OK 31 63 68 74 3.3-5.0 3591/3463=16, ~3480=13...(16) HB3 LEU 96 - HB ILE 100 poor 19 83 23 - 2.9-7.9 QD2 LEU 118 - HB ILE 100 far 2 92 3 - 4.4-9.5 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 122 + HB ILE 100 OK 34 99 58 61 2.3-7.3 423/3.0=17, 1611/2.1=13...(14) QB ALA 63 - HB ILE 100 far 0 63 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 5 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.2-3.2 3.2=78, 2732/3.0=38...(21) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HB ILE 100 OK 63 97 95 69 1.8-4.4 4005/3.0=18, 4013/3.0=15...(21) QQG VAL 104 + HB ILE 100 OK 53 99 68 80 3.3-5.0 3591/3463=25...(16) QD2 LEU 122 + HB ILE 100 OK 40 96 68 62 1.8-6.4 3050=11, 3.2/429=10...(17) Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-4.0 4089=62, 1.8/434=58...(30) HB3 PRO 97 - HA GLN 101 far 0 78 0 - 6.6-8.0 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 7.4-11.7 QB GLU 99 - HA GLN 101 far 0 97 0 - 7.5-7.8 QG PRO 126 - HA GLN 101 far 0 97 0 - 8.4-16.9 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 3 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.3-3.6 656=87, 1.8/4089=68...(28) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.2-7.1 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 7.7-10.7 Violated in 3 structures by 0.04 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A): 1 out of 6 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.3-3.0 3.0=88, 3511/1.8=63...(20) QG GLU 99 - HB2 GLU 125 far 0 49 0 - 5.3-13.0 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.3-7.8 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 8.1-12.0 HB2 PRO 58 - HB2 GLU 125 far 0 46 0 - 9.0-17.6 HG2 GLU 67 - HB2 GLU 125 far 0 80 0 - 9.3-30.5 Violated in 9 structures by 0.05 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 poor 15 60 75 33 2.9-4.7 484/1210=10, 3448=9...(6) HA GLU 99 - QB ALA 102 poor 12 85 53 26 3.3-4.4 2033/1795=19, 3.6/1794=5 HA ARG 74 - QB ALA 42 far 0 67 0 - 7.7-18.8 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.99 A): 1 out of 18 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=97, 3.0/3544=40...(21) HB2 GLU 81 - HA LEU 86 far 8 54 15 - 2.2-12.9 HB3 PRO 126 - HA ARG 103 far 5 93 5 - 4.2-19.4 HB2 GLU 81 - HA LEU 386 far 1 54 3 - 4.5-66.2 QB GLN 82 - HA LEU 386 far 0 69 0 - 4.5-50.7 QG PRO 75 - HA LEU 86 far 0 65 0 - 5.5-13.2 QB GLN 82 - HA LEU 86 far 0 69 0 - 5.8-9.3 HG LEU 93 - HA LEU 86 far 0 69 0 - 6.9-12.9 QB GLU 76 - HA ARG 403 far 0 100 0 - 7.6-52.1 HG LEU 93 - HA ARG 103 far 0 100 0 - 7.7-11.3 QB GLU 76 - HA LEU 386 far 0 68 0 - 7.8-48.1 HB2 PRO 109 - HA LEU 86 far 0 68 0 - 8.4-14.4 QB GLU 76 - HA LEU 86 far 0 68 0 - 9.0-17.2 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 9.1-10.8 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.3-13.3 QB ARG 123 - HA ARG 103 far 0 78 0 - 9.3-11.7 QG PRO 75 - HA LEU 386 far 0 65 0 - 9.3-45.4 QB ARG 70 - HA LEU 86 far 0 55 0 - 9.4-15.4 Violated in 11 structures by 0.01 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 12 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 81 - HA LEU 86 far 7 43 15 - 3.9-13.9 HB3 GLU 81 - HA LEU 386 far 1 43 3 - 4.1-67.5 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.0-7.7 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 6.3-10.7 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 6.4-10.9 HB2 ARG 74 - HA LEU 386 far 0 67 0 - 7.1-59.8 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 7.9-14.0 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.1-10.9 HB3 PRO 109 - HA ARG 103 far 0 60 0 - 8.6-11.9 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 9.4-15.5 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 7 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-4.1 3552=83, 2.5/3544=74...(16) HA LEU 73 - HA LEU 386 far 3 65 5 - 4.9-59.8 HD2 ARG 108 - HA LEU 86 far 0 38 0 - 5.5-19.2 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 7.4-26.0 HA LEU 73 - HA LEU 86 far 0 65 0 - 7.8-19.7 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.6-14.7 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.4-11.9 Violated in 8 structures by 0.04 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.4-9.2 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.0-9.4 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 4 assignments used, quality = 0.87: * HG2 ARG 103 + HB2 ARG 103 OK 87 100 100 87 2.2-2.6 3.0=64, 4.2/443=21...(13) HB2 LEU 122 - HB2 ARG 103 poor 18 92 20 - 3.8-5.3 HB ILE 100 - HB2 ARG 103 poor 17 87 20 - 3.6-6.1 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.3-9.0 Violated in 2 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 1.9-3.3 3.4=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.2-10.3 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 9 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 PRO 126 - HA VAL 104 far 5 90 5 - 4.8-17.5 HB2 PRO 109 - HA VAL 104 far 2 71 3 - 5.0-8.8 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 6.5-8.2 QB GLU 76 - HA VAL 404 far 0 71 0 - 7.3-51.1 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.1-10.6 QG PRO 75 - HA VAL 404 far 0 81 0 - 8.2-48.3 QB GLU 76 - HA VAL 104 far 0 71 0 - 8.8-29.8 QG PRO 75 - HA VAL 104 far 0 81 0 - 9.2-26.1 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 6 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 1.9-2.4 2.6=100 QD1 LEU 122 + HA VAL 104 OK 46 100 100 46 1.8-4.0 726/3.0=13, 456/3.0=12...(11) QG2 ILE 100 - HA VAL 104 poor 13 63 33 62 3.3-7.4 3.2/3480=23, 1676/3.0=13...(16) QD2 LEU 122 - HA VAL 104 poor 12 100 40 30 2.9-6.1 726/3.0=8, ~726=5...(11) QD1 ILE 100 - HA VAL 104 far 5 99 5 - 3.6-7.0 QG2 VAL 77 - HA VAL 404 far 0 93 0 - 8.9-44.4 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 8 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-2.9 3.0=100 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 5.5-7.9 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 7.8-10.7 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 7.9-8.7 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.9-10.7 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 8.3-10.8 HD2 PRO 126 - HB VAL 104 far 0 71 0 - 8.8-15.1 HA GLU 113 - HB VAL 104 far 0 100 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 3 out of 10 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 + HB VAL 104 OK 49 100 100 49 1.8-3.8 726/728=13, 4015=12...(10) QD1 ILE 100 + HB VAL 104 OK 20 99 50 41 1.8-5.6 2732/3455=15, ~3480=14...(7) QG2 ILE 100 - HB VAL 104 poor 13 63 33 62 1.5-5.7 1609/3589=19...(13) QD2 LEU 122 - HB VAL 104 poor 8 100 28 28 3.7-6.2 2.1/4015=9, 726/728=8...(8) QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 5.3-8.3 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 6.0-8.1 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.5-8.6 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 7.9-11.0 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 8.0-10.0 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 2.1-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 poor 19 97 20 - 3.1-7.2 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 5.3-8.3 QB PRO 75 - HA GLN 405 far 0 99 0 - 5.9-49.7 QB GLU 114 - HA GLN 105 far 0 85 0 - 6.6-10.8 QB GLU 85 - HA GLN 105 far 0 63 0 - 6.7-13.5 QG PRO 126 - HA GLN 105 far 0 65 0 - 8.4-19.5 QB PRO 75 - HA GLN 105 far 0 99 0 - 8.9-26.0 QB GLU 67 - HA GLN 105 far 0 65 0 - 9.5-20.1 HG3 PRO 97 - HA GLN 105 far 0 100 0 - 9.7-12.6 QB GLN 59 - HA GLN 105 far 0 92 0 - 9.7-16.0 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 9 assignments used, quality = 0.97: * QG GLN 105 + HA GLN 105 OK 97 100 100 97 2.0-3.3 3.5=78, 1215/2.9=36...(13) HG2 GLN 101 - HA GLN 105 far 2 68 3 - 4.6-8.6 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 6.7-12.6 HG2 GLU 85 - HA GLN 105 far 0 97 0 - 7.0-13.9 HG2 GLU 76 - HA GLN 405 far 0 95 0 - 7.1-71.9 HG2 GLU 81 - HA GLN 405 far 0 89 0 - 7.4-71.8 HG2 GLU 76 - HA GLN 105 far 0 95 0 - 8.0-31.4 HG2 GLU 81 - HA GLN 105 far 0 89 0 - 9.7-21.9 HG2 GLU 114 - HA GLN 405 far 0 97 0 - 9.8-71.2 Violated in 4 structures by 0.01 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.1-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 51 78 100 65 3.5-4.4 4.5=32, 3606/2.1=19...(7) QA GLY 127 - QB GLN 105 far 0 99 0 - 7.7-16.3 HD2 PRO 75 - QB GLN 405 far 0 68 0 - 8.0-45.9 HA PRO 112 - QB GLN 105 far 0 99 0 - 8.0-12.7 HA GLN 91 - QB GLN 105 far 0 100 0 - 8.1-12.9 HA PHE 92 - QB GLN 105 far 0 85 0 - 8.8-12.4 HD2 PRO 75 - QB GLN 105 far 0 68 0 - 9.6-25.3 HB3 SER 111 - QB GLN 105 far 0 83 0 - 9.6-14.2 HB3 SER 79 - QB GLN 405 far 0 76 0 - 9.8-54.4 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 10 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLN 101 - QB GLN 105 poor 9 68 38 36 2.9-7.2 3504/3600=10...(5) HG2 GLU 76 - QB GLN 405 far 0 95 0 - 6.3-52.7 HG2 GLU 85 - QB GLN 105 far 0 97 0 - 7.6-14.4 HG2 GLU 76 - QB GLN 105 far 0 95 0 - 7.7-29.9 HG2 GLU 81 - QB GLN 405 far 0 89 0 - 7.7-52.5 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 8.3-13.6 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.3-10.5 HG2 GLU 81 - QB GLN 105 far 0 89 0 - 9.0-20.2 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 3 out of 16 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 107 + HA ARG 108 OK 34 61 78 71 4.0-5.1 468=26, 3616/3.8=22...(10) HB2 GLN 64 + HA ALA 61 OK 26 84 38 82 3.7-5.6 264/71=30, 3.0/2349=28...(7) HG3 GLU 76 - HA ARG 108 far 3 51 5 - 2.4-29.5 HG3 GLU 76 - HA ARG 408 far 1 51 3 - 4.1-74.5 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 5.5-74.4 HG3 GLU 76 - HA GLN 107 far 0 92 0 - 6.1-33.7 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 6.1-21.4 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.2-9.7 HG3 GLU 76 - HA GLN 407 far 0 92 0 - 6.4-76.5 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.6-12.7 HG3 GLU 114 - HA GLN 407 far 0 60 0 - 7.8-76.9 HB VAL 88 - HA ALA 61 far 0 67 0 - 8.1-18.1 QG GLU 125 - HA GLN 107 far 0 100 0 - 8.4-20.0 HB VAL 88 - HA ARG 108 far 0 37 0 - 9.4-15.2 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 15 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.5 3.5=100 QG GLN 107 - HA ARG 108 far 8 61 13 - 4.1-6.4 HG2 GLU 81 - HA ARG 408 far 0 42 0 - 5.1-74.7 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 6.8-9.8 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 7.5-14.0 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 7.9-69.2 HG3 GLN 71 - HA GLN 107 far 0 97 0 - 8.0-29.5 QG GLN 82 - HA ARG 408 far 0 58 0 - 8.2-57.4 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 8.2-52.6 QG GLN 82 - HA ARG 108 far 0 58 0 - 8.6-16.7 HG2 GLU 113 - HA ARG 108 far 0 33 0 - 9.1-14.3 HG3 GLN 71 - HA ARG 108 far 0 55 0 - 9.2-27.1 HG3 GLN 71 - HA GLN 407 far 0 97 0 - 9.4-62.9 HG3 GLN 71 - HA ARG 408 far 0 55 0 - 9.4-60.5 HG2 GLU 81 - HA ARG 108 far 0 42 0 - 9.6-20.0 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 108 + QB GLN 107 OK 77 96 98 83 4.0-5.1 3.8/3616=33, 466=21...(11) HA LEU 122 - QB GLN 107 far 0 89 0 - 6.5-12.6 HA PRO 75 - QB GLN 107 far 0 78 0 - 8.8-26.3 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.3-11.8 HB2 SER 111 - QB GLN 407 far 0 87 0 - 9.3-52.7 HA ARG 123 - QB GLN 107 far 0 100 0 - 9.4-15.3 HA PRO 75 - QB GLN 407 far 0 78 0 - 9.4-51.3 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 1.9-2.0 2.1=100 HG3 GLN 71 - QB GLN 107 far 0 97 0 - 6.0-24.5 HG2 GLU 81 - QB GLN 407 far 0 81 0 - 8.8-55.9 HG3 GLN 71 - QB GLN 407 far 0 97 0 - 9.0-43.1 HG3 GLN 59 - QB GLN 107 far 0 97 0 - 9.9-17.0 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 16 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QG PRO 75 - HA PRO 109 far 5 100 5 - 3.0-22.2 QB GLU 76 - HA PRO 109 far 5 100 5 - 4.0-24.6 QG PRO 75 - HA PRO 409 far 5 100 5 - 3.7-50.4 QB ARG 70 - HA PRO 409 far 2 96 3 - 4.5-46.2 QB ARG 70 - HA PRO 109 far 0 96 0 - 5.7-18.0 QB GLU 76 - HA PRO 409 far 0 100 0 - 6.0-53.1 HB VAL 104 - HA PRO 109 far 0 71 0 - 6.5-9.6 HG LEU 93 - HA PRO 109 far 0 99 0 - 6.5-10.1 HB2 GLU 113 - HA PRO 409 far 0 68 0 - 6.7-71.2 HB2 PRO 109 - HA PRO 409 far 0 100 0 - 6.8-73.7 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.6-9.4 QB GLN 82 - HA PRO 109 far 0 99 0 - 8.1-16.5 HB2 GLU 81 - HA PRO 409 far 0 76 0 - 9.1-72.2 HB2 GLU 81 - HA PRO 109 far 0 76 0 - 9.2-21.0 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 15 assignments used, quality = 1.00: QB GLU 114 + HA PRO 109 OK 98 99 100 99 2.2-3.9 3856=65, 3857/553=44...(11) * HG2 PRO 109 + HA PRO 109 OK 96 100 100 96 3.9-4.0 3.8=89, 1254/560=25...(6) HB2 LEU 118 - HA PRO 109 poor 18 92 20 - 4.2-6.7 QB GLU 114 - HA PRO 409 far 5 99 5 - 4.2-55.8 QB PRO 75 - HA PRO 109 far 4 89 5 - 4.6-23.6 QB PRO 75 - HA PRO 409 far 0 89 0 - 5.6-52.1 QB GLN 105 - HA PRO 109 far 0 97 0 - 6.5-10.6 QB GLU 67 - HA PRO 409 far 0 90 0 - 7.1-44.3 QB GLU 67 - HA PRO 109 far 0 90 0 - 7.2-18.5 QB GLU 85 - HA PRO 109 far 0 89 0 - 7.2-10.7 QB GLN 59 - HA PRO 109 far 0 100 0 - 8.0-13.0 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 8.7-10.5 HG2 PRO 109 - HA PRO 409 far 0 100 0 - 9.3-73.1 QB GLU 85 - HA PRO 409 far 0 89 0 - 9.4-53.9 HB2 PRO 112 - HA PRO 409 far 0 99 0 - 9.9-67.2 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 3.6-4.1 3.6=100 HD2 PRO 109 - HA PRO 409 far 0 100 0 - 9.5-74.5 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.7 2.3=100 HA PRO 109 - HB2 PRO 409 far 0 100 0 - 6.8-73.7 HB2 SER 79 - HB2 PRO 409 far 0 89 0 - 8.0-73.0 HA SER 79 - HB2 PRO 109 far 0 89 0 - 9.0-22.3 HA PRO 126 - HB2 PRO 109 far 0 71 0 - 9.5-21.1 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A): 2 out of 16 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 66 99 93 72 1.6-4.6 3856/2.3=21, 4.0/3704=17...(13) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.6-6.9 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 4.7-10.4 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 4.9-15.6 QB GLU 114 - HB2 PRO 409 far 0 99 0 - 5.7-53.5 QB PRO 75 - HB2 PRO 409 far 0 89 0 - 6.0-49.7 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 6.2-11.2 QB PRO 75 - HB2 PRO 109 far 0 89 0 - 6.5-21.6 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 6.9-9.1 QB GLN 105 - HB3 PRO 126 far 0 93 0 - 7.6-20.4 QB GLU 67 - HB2 PRO 109 far 0 90 0 - 7.8-17.2 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 7.8-11.9 QB GLU 67 - HB2 PRO 409 far 0 90 0 - 8.6-42.0 QB GLU 85 - HB2 PRO 409 far 0 89 0 - 8.9-51.6 QB GLU 67 - HB3 PRO 126 far 0 86 0 - 9.0-30.3 Violated in 3 structures by 0.05 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 109 - HB3 PRO 126 far 0 98 0 - 9.1-21.9 HD2 PRO 109 - HB2 PRO 409 far 0 100 0 - 9.7-72.0 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 12 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 80 - HA3 GLY 110 far 8 60 13 - 2.4-16.1 HA2 GLY 110 - HA3 GLY 410 far 5 100 5 - 4.2-75.1 HA GLU 81 - HA3 GLY 410 far 5 93 5 - 3.4-70.4 HA LYS 80 - HA3 GLY 410 far 3 60 5 - 3.2-70.9 HD3 PRO 112 - HA3 GLY 410 far 0 95 0 - 5.7-67.9 HA GLU 81 - HA3 GLY 110 far 0 93 0 - 5.9-14.9 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.6-7.2 HA GLU 113 - HA3 GLY 410 far 0 81 0 - 7.3-68.4 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 8.5-10.6 QA GLY 128 - HA3 GLY 110 far 0 85 0 - 8.7-22.3 HA ARG 66 - HA3 GLY 410 far 0 85 0 - 8.9-64.5 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 + HA2 GLY 110 OK 24 60 58 70 3.8-5.5 1.8/3722=31, 3.0/3730=17...(8) HA3 GLY 110 - HA2 GLY 410 far 5 100 5 - 4.2-75.1 HB2 SER 111 - HA2 GLY 410 far 3 60 5 - 2.0-71.1 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 15 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 109 - HA PRO 112 far 17 99 18 - 4.5-7.9 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.3-6.1 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 5.6-9.5 QB GLU 85 - HA PRO 112 far 0 71 0 - 6.2-8.5 QB GLN 59 - HA PRO 112 far 0 96 0 - 6.5-8.9 QB GLU 114 - HA PRO 412 far 0 90 0 - 7.4-48.8 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 7.8-59.3 QB GLN 105 - HA PRO 112 far 0 100 0 - 8.0-12.7 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 8.4-10.6 QB PRO 75 - HA PRO 112 far 0 98 0 - 8.7-18.3 QB GLU 85 - HA PRO 412 far 0 71 0 - 8.8-46.9 QB GLU 67 - HA PRO 112 far 0 73 0 - 8.8-11.7 QB PRO 75 - HA PRO 412 far 0 98 0 - 9.2-45.1 HB2 GLU 60 - HA PRO 112 far 0 63 0 - 10.0-14.7 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 3 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 - 6.7-60.5 HB3 CYS 69 - HA PRO 112 far 0 63 0 - 9.0-16.6 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 15 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 SER 111 - HB2 PRO 112 poor 19 93 20 - 5.0-6.9 HA GLN 59 - HB2 PRO 112 far 4 73 5 - 4.8-9.0 HA PHE 92 - HB2 PRO 112 far 2 95 3 - 4.8-8.1 HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 5.6-62.6 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 6.2-22.7 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 6.8-14.7 HA GLN 71 - HB3 PRO 338 far 0 87 0 - 6.8-39.7 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 7.1-11.1 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 7.7-15.1 HA ARG 46 - HB3 PRO 338 far 0 87 0 - 7.8-33.5 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 7.8-59.3 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 8.2-57.4 HD2 PRO 75 - HB2 PRO 112 far 0 83 0 - 8.2-16.3 HD2 PRO 75 - HB3 PRO 38 far 0 66 0 - 9.3-23.2 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 5 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 - 6.2-59.2 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 8.2-17.0 HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 8.3-54.4 HB3 CYS 69 - HB3 PRO 38 far 0 48 0 - 8.9-18.4 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 18 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 113 - HA GLU 413 far 5 100 5 - 2.6-65.0 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 5.4-18.2 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.2-8.2 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 6.2-8.0 HG LEU 93 - HA GLU 113 far 0 83 0 - 6.5-12.0 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 6.7-10.8 QB GLU 76 - HA GLU 113 far 0 68 0 - 7.2-21.8 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 7.4-18.6 QB GLU 76 - HA ARG 66 far 0 32 0 - 7.4-14.7 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 7.5-59.8 QB GLN 82 - HA ARG 66 far 0 44 0 - 7.9-16.8 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 8.8-11.8 QG PRO 38 - HA ARG 66 far 0 28 0 - 9.1-19.5 HB2 PRO 109 - HA ARG 366 far 0 32 0 - 9.2-62.6 QB GLN 82 - HA GLU 113 far 0 87 0 - 9.8-16.5 HG LEU 93 - HA ARG 66 far 0 41 0 - 9.9-14.6 QG PRO 38 - HA ARG 366 far 0 28 0 - 9.9-27.4 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 1 out of 10 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.5 1431=100, 1.8/492=63...(14) HG3 GLU 113 - HA GLU 413 far 8 100 8 - 3.4-62.9 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 4.9-18.8 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 5.3-12.9 HB2 MET 83 - HA ARG 66 far 0 57 0 - 6.0-17.1 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.1-7.1 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.5-8.5 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 6.7-57.6 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 6.9-17.6 HB2 MET 83 - HA ARG 366 far 0 57 0 - 8.1-58.5 Violated in 7 structures by 0.06 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 14 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.8 1429=86, 1.8/1431=82...(16) HG2 GLU 113 - HA GLU 413 far 10 100 10 - 3.7-62.5 HG3 GLN 59 - HA GLU 113 far 5 90 5 - 5.1-8.6 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 5.5-9.4 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 5.9-12.7 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 6.6-57.3 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.5-9.8 QG GLN 82 - HA ARG 66 far 0 41 0 - 7.7-15.9 QB GLU 90 - HA ARG 66 far 0 56 0 - 7.9-19.1 QG GLN 82 - HA GLU 113 far 0 83 0 - 8.0-16.3 QB GLU 90 - HA ARG 366 far 0 56 0 - 8.5-39.4 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 9.3-61.5 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 9.6-12.8 QG GLN 107 - HA ARG 66 far 0 31 0 - 9.7-18.6 Violated in 2 structures by 0.01 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 24 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 113 - HB2 GLU 413 far 5 100 5 - 2.6-65.0 HD3 PRO 112 - HB2 GLU 81 far 3 64 5 - 4.7-13.2 HD3 PRO 112 - HB2 GLU 113 far 2 99 3 - 4.2-6.3 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 4.8-70.9 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 5.4-18.2 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 5.5-63.8 HA2 GLY 110 - HB2 GLU 81 far 0 47 0 - 5.6-17.1 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.6-6.6 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 5.8-65.0 HA2 GLY 110 - HB2 GLU 381 far 0 47 0 - 5.9-72.2 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 6.0-7.7 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 6.2-9.6 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 6.6-10.3 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 6.7-10.8 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 6.8-59.1 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 7.4-18.6 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 7.5-59.8 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 7.5-14.8 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 8.4-67.5 HA VAL 104 - QB GLU 99 far 0 59 0 - 8.5-10.2 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 8.7-19.7 HA LYS 80 - HB2 GLU 113 far 0 99 0 - 8.8-17.7 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 12 assignments used, quality = 0.99: * HG3 GLU 113 + HB2 GLU 113 OK 97 100 100 97 2.2-3.0 3851=86, 1431/3.0=36...(7) HG3 GLU 81 + HB2 GLU 81 OK 64 66 100 96 2.4-3.0 3.0=83, 2907/3.0=35...(9) HG3 GLU 113 - HB2 GLU 413 far 8 100 8 - 3.4-64.5 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 4.7-16.2 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 5.1-19.1 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 5.6-8.8 HB2 MET 83 - HB2 GLU 381 far 0 66 0 - 7.6-65.9 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 8.3-69.8 HG3 GLU 67 - HB2 GLU 81 far 0 31 0 - 8.4-21.1 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 8.6-62.3 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 8.9-11.5 HB2 MET 83 - HB2 GLU 113 far 0 100 0 - 9.2-14.4 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 12 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 113 - HB2 GLU 413 far 8 100 8 - 3.7-64.4 QG GLN 82 - HB2 GLU 81 far 4 49 8 - 2.6-6.2 QB GLU 90 - HB2 GLU 381 far 0 65 0 - 4.9-46.1 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 5.2-13.2 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 5.2-18.0 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 5.8-14.9 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 6.2-53.6 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 7.9-63.0 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 7.9-11.2 QG GLN 107 - HB2 GLU 413 far 0 65 0 - 9.2-54.1 HG3 GLN 71 - HB2 GLU 81 far 0 55 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.23 A): 1 out of 19 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.5-4.0 1446=80, 1.8/504=67...(10) HB2 GLN 64 - HA TYR 52 far 0 60 0 - 5.2-9.3 QG GLU 54 - HA TYR 52 far 0 67 0 - 5.9-7.8 HG3 GLU 114 - HA GLU 414 far 0 100 0 - 6.1-72.2 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 6.4-11.6 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 6.5-51.8 QB GLN 107 - HA GLU 114 far 0 60 0 - 6.5-10.2 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 7.1-11.1 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.5-20.1 HG3 GLU 76 - HA GLU 114 far 0 93 0 - 8.2-27.7 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.2-10.4 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 8.2-12.9 QB GLN 107 - HA GLU 414 far 0 60 0 - 8.2-55.3 HG3 GLU 85 - HA GLU 414 far 0 97 0 - 8.7-70.5 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 9.0-12.4 HG3 GLU 67 - HA GLU 414 far 0 90 0 - 9.1-57.2 HB VAL 119 - HA TYR 52 far 0 69 0 - 9.1-13.9 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 9.4-54.6 HG3 GLU 67 - HA GLU 114 far 0 90 0 - 9.8-19.6 Violated in 4 structures by 0.11 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 26 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 QB PRO 75 - HA GLU 114 far 2 71 3 - 4.2-22.4 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 4.7-8.3 QB GLU 114 - HA GLU 414 far 0 100 0 - 5.6-54.1 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 5.6-8.9 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 5.8-8.1 QB GLU 67 - HA GLU 414 far 0 99 0 - 5.8-42.2 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 6.4-65.1 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 6.4-9.4 QB GLN 59 - HA GLU 114 far 0 100 0 - 6.5-9.7 QB GLU 67 - HA GLU 114 far 0 99 0 - 6.7-16.2 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.4-8.1 QB GLU 85 - HA GLU 114 far 0 98 0 - 7.6-11.6 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 8.4-19.5 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 8.4-50.5 QB GLN 59 - HA GLU 414 far 0 100 0 - 8.4-46.3 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 8.6-54.8 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 8.7-17.0 QB GLN 59 - HA TYR 52 far 0 68 0 - 9.0-9.8 QB GLU 85 - HA GLU 414 far 0 98 0 - 9.0-51.9 QB GLN 59 - HA TYR 352 far 0 68 0 - 9.4-34.5 QB GLN 105 - HA GLU 114 far 0 85 0 - 9.5-13.5 HG2 PRO 109 - HA GLU 414 far 0 99 0 - 9.6-71.3 QB PRO 75 - HA GLU 414 far 0 71 0 - 9.6-49.8 HB2 LEU 118 - HA GLU 414 far 0 99 0 - 9.8-73.1 QB GLU 67 - HA TYR 52 far 0 65 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 1 out of 13 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 2.5-3.9 1444=91, 1.8/502=74...(9) HG2 GLU 60 - HA TYR 52 far 0 56 0 - 6.3-9.9 HG2 GLU 114 - HA GLU 414 far 0 100 0 - 6.3-72.3 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 6.7-11.7 HG2 GLU 81 - HA GLU 114 far 0 65 0 - 6.8-18.4 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 7.0-50.3 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 7.7-12.8 HG2 GLU 76 - HA GLU 114 far 0 100 0 - 7.8-27.4 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 8.0-10.3 HG2 GLU 85 - HA GLU 414 far 0 100 0 - 8.1-70.5 HG2 GLU 67 - HA GLU 414 far 0 90 0 - 8.3-57.8 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 9.4-22.3 HG2 GLU 67 - HA GLU 114 far 0 90 0 - 9.7-18.7 Violated in 17 structures by 0.31 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 HA ALA 63 - QB GLU 414 far 2 93 3 - 4.7-45.1 HA GLU 114 - QB GLU 414 far 0 100 0 - 5.6-54.1 HA GLU 85 - QB GLU 114 far 0 93 0 - 6.4-9.1 HA GLU 85 - QB GLU 414 far 0 93 0 - 7.0-50.6 HA ALA 63 - QB GLU 114 far 0 93 0 - 7.7-12.5 HA LEU 68 - QB GLU 414 far 0 83 0 - 9.0-40.2 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 14 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLU 114 - QB GLU 414 far 5 100 5 - 3.4-54.0 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 4.8-8.7 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 4.9-8.2 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.2-7.6 HG3 GLU 85 - QB GLU 414 far 0 97 0 - 6.2-52.4 HG3 GLU 76 - QB GLU 114 far 0 93 0 - 6.8-23.2 QB GLN 107 - QB GLU 414 far 0 60 0 - 7.1-38.9 HG3 GLU 67 - QB GLU 414 far 0 90 0 - 7.7-40.8 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.0-10.1 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 8.9-50.9 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 9.2-12.5 HB2 GLN 64 - QB GLU 414 far 0 95 0 - 9.5-39.9 HG3 GLU 67 - QB GLU 114 far 0 90 0 - 9.8-17.7 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 2.1-2.5 2.5=100 HG2 GLU 114 - QB GLU 414 far 5 100 5 - 4.0-53.9 HG2 GLU 81 - QB GLU 114 far 0 65 0 - 4.9-15.4 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 5.2-9.3 HG2 GLU 76 - QB GLU 114 far 0 100 0 - 6.2-23.0 HG2 GLU 67 - QB GLU 414 far 0 90 0 - 7.1-41.2 HG2 GLU 85 - QB GLU 414 far 0 100 0 - 7.2-52.5 QG GLN 105 - QB GLU 114 far 0 97 0 - 7.8-11.1 HG2 GLU 81 - QB GLU 414 far 0 65 0 - 8.0-54.2 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.4-10.7 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 9.9-14.8 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): 3 out of 6 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + HA ALA 116 OK 90 95 100 94 3.7-3.9 1691/2.9=45, 515=37...(16) HG LEU 62 + HA ALA 116 OK 24 88 30 89 3.2-9.3 ~1619=31, ~1618=29...(17) HG LEU 62 - HA ALA 416 far 0 88 0 - 5.2-58.4 HG LEU 62 - HA ALA 115 far 0 96 0 - 5.6-12.0 HG LEU 62 - HA ALA 415 far 0 96 0 - 9.1-62.0 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 3 out of 7 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 + QB ALA 115 OK 87 96 100 91 3.7-3.9 2.9/1691=39, 514=34...(16) HA LEU 89 + QB ALA 115 OK 45 100 75 60 3.4-5.1 4.1/1680=29...(6) HA GLN 59 - QB ALA 115 far 0 85 0 - 5.8-7.9 QA GLY 106 - QB ALA 115 far 0 92 0 - 6.7-8.6 HA GLN 82 - QB ALA 115 far 0 90 0 - 7.2-13.1 HA LEU 65 - QB ALA 115 far 0 85 0 - 8.6-12.8 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 3 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.9-5.0 QB ALA 116 - HA ALA 416 far 0 100 0 - 9.0-35.1 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 7 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.4-8.1 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.5-9.9 HA ALA 116 - QB ALA 416 far 0 100 0 - 9.0-35.1 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.2-28.3 HA GLN 82 - QB ALA 116 far 0 63 0 - 9.5-16.4 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 6 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 117 far 3 65 5 - 1.6-11.4 QB ALA 63 - HA ALA 417 far 0 65 0 - 6.7-33.0 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 7.0-20.5 HG3 ARG 70 - HA ALA 117 far 0 99 0 - 8.0-23.4 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 8.2-53.1 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 2 out of 10 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 + QB ALA 63 OK 25 49 100 50 2.4-3.2 389/3.0=29, 2225=16...(5) HA ALA 117 - QB ALA 63 far 3 64 5 - 1.6-11.4 HA GLU 67 - QB ALA 117 far 3 60 5 - 3.0-16.9 HA GLU 67 - QB ALA 63 far 0 31 0 - 4.7-7.5 HA GLU 60 - QB ALA 117 far 0 87 0 - 6.0-11.6 HA THR 56 - QB ALA 63 far 0 57 0 - 6.4-8.8 HA ALA 117 - QB ALA 363 far 0 64 0 - 6.7-33.0 HA GLU 60 - QB ALA 417 far 0 87 0 - 7.0-34.1 HA GLU 67 - QB ALA 417 far 0 60 0 - 7.3-34.2 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 QB GLU 67 - HA LEU 118 far 5 100 5 - 3.9-20.4 QB GLN 59 - HA LEU 118 far 0 97 0 - 5.7-11.6 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.6-8.0 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 6.9-9.9 QB GLN 105 - HA LEU 118 far 0 68 0 - 8.3-10.6 QB GLU 67 - HA LEU 418 far 0 100 0 - 8.9-43.2 QB GLN 71 - HA LEU 118 far 0 83 0 - 8.9-25.4 HB3 GLN 64 - HA LEU 118 far 0 83 0 - 9.5-20.4 HG3 PRO 97 - HA LEU 118 far 0 81 0 - 9.6-12.1 QB GLU 114 - HA LEU 418 far 0 99 0 - 9.9-54.7 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 102 - HA LEU 118 far 0 83 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.4-3.7 2.1/887=83, 888=68...(10) HG LEU 122 + HA LEU 118 OK 44 100 55 80 3.1-6.5 4004=47, 4017/3.0=41...(4) HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.3-9.4 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.1-11.3 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 9.7-11.4 HB2 ARG 74 - HA LEU 118 far 0 95 0 - 9.9-29.6 Violated in 12 structures by 0.05 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 118 + HA LEU 118 OK 98 100 100 98 3.9-4.1 2.1/887=68, 886=57...(12) QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 2.4-3.4 887=89, 2.1/886=47...(13) QD1 LEU 93 - HA LEU 118 far 0 100 0 - 7.1-9.9 QG1 VAL 88 - HA LEU 418 far 0 71 0 - 9.7-38.5 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 9.8-11.4 QG1 VAL 77 - HA LEU 118 far 0 60 0 - 9.9-27.4 Violated in 3 structures by 0.02 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.4-3.4 887=100, 2.1/886=47...(14) QD1 LEU 118 + HA LEU 118 OK 87 89 100 98 3.9-4.1 2.1/887=68, 886=50...(12) QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.3-8.6 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 7.1-9.9 QG1 VAL 88 - HA LEU 418 far 0 99 0 - 9.7-38.5 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 9.8-11.4 QG1 VAL 77 - HA LEU 118 far 0 96 0 - 9.9-27.4 Violated in 3 structures by 0.02 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 67 - HB2 LEU 118 far 0 83 0 - 6.4-22.9 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.5-9.6 HA GLU 67 - HB2 LEU 418 far 0 83 0 - 9.7-61.8 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 + HB2 LEU 118 OK 48 100 55 88 3.2-7.3 4017/1.8=71, 4004/3.0=51 HB3 ARG 103 - HB2 LEU 118 far 2 87 3 - 5.1-8.4 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 7.6-12.4 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 8.4-11.7 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.5-12.9 HB2 ARG 74 - HB2 LEU 118 far 0 95 0 - 8.7-29.0 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 9.1-11.5 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 7 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-2.8 3.2=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.2 3.2=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 5.3-8.2 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 8.1-11.2 QG1 VAL 77 - HB2 LEU 118 far 0 60 0 - 9.0-27.0 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 9.4-12.8 QG1 VAL 77 - HB2 LEU 418 far 0 60 0 - 9.8-45.4 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-2.8 3.2=100 QG2 ILE 100 - HB2 LEU 118 far 7 92 8 - 4.3-9.0 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 5.3-8.2 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 8.1-11.2 QG1 VAL 77 - HB2 LEU 118 far 0 96 0 - 9.0-27.0 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 9.4-12.8 QG1 VAL 77 - HB2 LEU 418 far 0 96 0 - 9.8-45.4 QG2 VAL 77 - HB2 LEU 418 far 0 60 0 - 10.0-45.5 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.7-10.6 HA GLU 67 - HB3 LEU 118 far 0 83 0 - 7.6-22.8 Violated in 0 structures by 0.00 A. Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 1 out of 23 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 poor 17 26 63 - 2.8-16.6 QB GLU 114 - HB3 LEU 118 far 10 99 10 - 4.5-7.7 HG2 PRO 109 - HB3 LEU 118 far 5 92 5 - 4.6-8.1 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 5.8-9.7 QB GLU 67 - HB3 LEU 118 far 0 100 0 - 6.2-20.0 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 6.5-11.7 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 8.0-12.1 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 8.5-53.2 HB2 PRO 112 - HB3 LEU 118 far 0 76 0 - 9.4-12.4 QB GLU 85 - HB3 LEU 118 far 0 100 0 - 9.9-15.6 QB GLU 67 - HB3 LEU 418 far 0 100 0 - 9.9-41.8 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 50 100 58 87 3.4-7.5 4017=63, 4004/3.0=49...(4) HB3 GLU 81 -?HB3 LEU 73 far 1 54 3 - 5.2-15.2 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 5.5-9.4 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 7.5-12.4 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.0-11.4 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 8.4-11.8 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.8-12.8 HB3 PRO 112 - HB3 LEU 118 far 0 68 0 - 9.7-12.4 HB2 ARG 74 - HB3 LEU 118 far 0 95 0 - 10.0-28.9 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 15 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.0-2.5 3.2=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-3.2 3.2=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 4.8-8.2 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 7.7-10.6 QG1 VAL 88 - HB3 LEU 118 far 0 71 0 - 8.3-12.0 QG1 VAL 77 - HB3 LEU 118 far 0 60 0 - 9.5-27.0 QG1 VAL 77 - HB3 LEU 418 far 0 60 0 - 10.0-44.0 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 19 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-2.5 3.2=100 QG2 ILE 100 - HB3 LEU 118 poor 18 92 20 - 3.7-9.0 QD2 LEU 86 -?HB3 LEU 73 far 4 32 13 - 3.7-14.8 QG2 VAL 77 -?HB3 LEU 73 far 3 26 10 - 4.0-10.1 QD2 LEU 86 -?HB3 LEU 373 far 2 32 5 - 4.2-34.5 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 4.8-8.2 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 7.7-10.6 QG1 VAL 88 - HB3 LEU 118 far 0 99 0 - 8.3-12.0 QG1 VAL 77 - HB3 LEU 118 far 0 96 0 - 9.5-27.0 QG1 VAL 77 - HB3 LEU 418 far 0 96 0 - 10.0-44.0 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): 2 out of 8 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 PRO 58 + HA VAL 119 OK 63 98 65 99 4.3-8.0 1755/3.2=33, 606/3958=31...(18) HG2 PRO 97 - HA VAL 119 far 5 93 5 - 4.9-7.1 QB GLN 107 - HA VAL 119 far 5 60 8 - 5.3-10.8 QG GLU 54 - HA VAL 119 far 0 99 0 - 7.3-16.8 QG GLU 54 - HA VAL 419 far 0 99 0 - 7.9-43.6 HG3 GLU 67 - HA VAL 119 far 0 90 0 - 9.1-22.8 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 1.9-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 65 - HB VAL 119 far 0 99 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.8-3.0 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 9.0-13.2 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 2.3-2.4 3.0=100 HG2 GLN 64 - HA ASP 120 far 0 99 0 - 8.4-16.5 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.8-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 7.3-11.8 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 64 - HB2 ASP 120 far 0 99 0 - 6.1-15.1 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.3-2.4 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 7.1-12.3 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 9.0-11.2 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 4 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 5.1-8.0 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.3-7.1 HG LEU 96 - HA LEU 122 far 0 68 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.7 1324/3.0=55, 2.1/934=53...(19) HB3 ARG 103 - HA LEU 122 far 4 87 5 - 3.9-7.8 HB3 GLU 125 - HA LEU 122 lone 0 100 55 1 2.6-9.3 HG LEU 118 - HA LEU 122 far 0 100 0 - 7.0-9.1 Violated in 10 structures by 0.27 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 1.9-3.4 934=71, 2.1/563=51...(20) * QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 3.8-4.1 2.1/563=51, 4014/3.0=48...(20) QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.1-7.6 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.2-7.4 Violated in 10 structures by 0.17 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 1.9-3.4 934=71, 2.1/563=51...(20) QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 3.8-4.1 2.1/563=51, 4014/3.0=48...(20) QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.1-7.6 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.2-7.4 Violated in 10 structures by 0.17 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 123 + HB2 LEU 122 OK 38 90 45 94 4.1-5.6 2.9/1884=42, ~1881=28...(16) HA GLN 107 - HB2 LEU 122 far 0 89 0 - 6.5-14.0 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 9.9-14.3 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 5 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 37 87 53 81 3.0-6.6 4011/3.2=24, 4000/1.8=21...(18) HG LEU 118 - HB2 LEU 122 far 3 100 3 - 4.9-7.7 HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 5.1-8.7 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.2=94, 2.1/4014=64...(20) * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.3 3.2=94, 4013/1.8=48...(22) QD1 ILE 100 + HB2 LEU 122 OK 23 97 45 53 2.5-6.1 2730/1882=20, 2.1/3998=8...(12) QQG VAL 104 - HB2 LEU 122 poor 19 100 48 40 3.2-5.6 3585/3986=19, 3.3/1885=7...(9) Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.2=94, 2.1/4014=64...(20) QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.3 3.2=94, 4013/1.8=48...(22) QD1 ILE 100 + HB2 LEU 122 OK 23 96 45 53 2.5-6.1 2730/1882=19, 2.1/3998=8...(12) QQG VAL 104 - HB2 LEU 122 poor 19 100 48 40 3.2-5.6 3585/3986=19, 3.3/1885=7...(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 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.1-3.4 3.4=97, 2.1/1247=42...(8) Violated in 4 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.5-4.3 1247=100, 2.1/573=94...(7) QD ARG 103 - HA ARG 124 far 0 76 0 - 6.8-10.8 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 7.7-13.1 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.4=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.4 3.4=100 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.6-11.4 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 8.4-12.4 QD ARG 124 - HB3 ARG 103 far 0 46 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 5 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 125 - HA PRO 126 poor 8 99 28 30 3.9-6.2 2.5/1059=10, ~1451=9...(5) QB GLN 107 - HA PRO 126 far 0 95 0 - 5.2-16.8 QG GLU 99 - HA PRO 126 far 0 68 0 - 6.0-14.4 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA VAL 104 - HA PRO 126 far 5 71 8 - 5.0-17.1 QA GLY 128 - HA PRO 126 lone 2 90 25 8 4.8-7.5 ~3152=6, ~3704=1 HD3 PRO 58 - HA PRO 126 far 0 99 0 - 8.1-16.9 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 7 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HA VAL 77 - HB VAL 88 far 0 86 0 - 5.6-18.0 HA SER 79 - HB VAL 388 far 0 90 0 - 8.4-66.2 HA PRO 109 - HB VAL 388 far 0 61 0 - 9.0-67.2 HB2 SER 79 - HB VAL 88 far 0 90 0 - 9.4-15.3 HA PHE 47 - HB VAL 88 far 0 90 0 - 9.5-24.4 HA3 GLY 57 - HB2 PRO 126 far 0 93 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 poor 15 49 30 - 3.1-7.3 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.3 QB PRO 75 - HB VAL 88 far 0 71 0 - 6.0-15.0 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 6.9-17.0 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 7.8-20.4 QB PRO 75 - HB VAL 388 far 0 71 0 - 8.2-44.2 HG LEU 68 - HB VAL 88 far 0 54 0 - 8.4-21.7 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 9.3-13.5 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 9.9-58.1 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 3 out of 15 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 112 + HB VAL 88 OK 76 80 98 96 1.9-4.4 ~3149=41, ~3777=40...(10) HA ARG 66 + HB VAL 88 OK 65 68 95 100 3.5-15.8 2429/2.1=60, 2430/2.1=48...(18) HA VAL 104 - HB2 PRO 126 poor 14 71 20 - 4.0-17.7 HA ARG 66 - HB VAL 388 far 3 68 5 - 4.4-56.1 QA GLY 128 - HB2 PRO 126 lone 3 90 28 9 4.5-7.9 2.5/3152=7, 582/2.3=1, ~3704=1 HA GLU 81 - HB VAL 88 far 2 88 3 - 5.2-11.2 HA2 GLY 110 - HB VAL 388 far 0 93 0 - 6.5-67.1 HA GLU 113 - HB VAL 88 far 0 64 0 - 6.9-10.0 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 7.0-60.0 HA GLU 81 - HB VAL 388 far 0 88 0 - 7.4-62.5 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 7.7-10.2 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.9-24.2 HA ARG 48 - HB VAL 388 far 0 86 0 - 9.3-50.8 HD3 PRO 58 - HB2 PRO 126 far 0 99 0 - 9.4-18.5 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 10 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 71 98 75 97 3.4-5.4 2.3/2139=28, 1755/2.1=27...(21) HG2 PRO 97 - QG1 VAL 119 far 14 93 15 - 3.1-5.6 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.6-8.7 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.5-13.4 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 5.7-17.5 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 7.3-10.6 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 7.4-10.0 HG3 GLU 67 - QG1 VAL 119 far 0 90 0 - 8.9-16.8 HG3 GLU 85 - QG1 VAL 119 far 0 97 0 - 8.9-13.0 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 6 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 123 + QG2 ILE 100 OK 50 99 68 75 1.9-5.2 631/3.2=17, 1.8/3554=14...(17) HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 4.5-6.8 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 6.9-9.9 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 9.1-16.4 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 9.7-32.6 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 + HG12 ILE 100 OK 38 99 48 80 2.0-6.9 631/2.1=29, ~2729=26...(12) HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.5-7.9 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.1-13.2 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 + HG13 ILE 100 OK 38 99 45 85 2.6-6.3 631/2.1=32, ~2729=30...(11) HG2 ARG 103 - HG13 ILE 100 poor 17 87 20 - 4.4-7.7 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 7.8-12.7 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.2-3.2 3.2=92, 3.0/2732=43...(22) HG2 ARG 123 + QD1 ILE 100 OK 75 99 85 89 2.0-5.3 2.5/2729=43, 4.2/3484=22...(14) HG2 ARG 103 - QD1 ILE 100 far 2 87 3 - 4.4-7.6 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 6.2-10.3 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 8.4-14.7 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 8.6-29.9 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.7-14.0 Violated in 1 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 12 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-3.2 3.2=100 QD2 LEU 86 - HA VAL 88 far 2 89 3 - 4.3-8.6 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 5.6-8.3 QG1 VAL 77 - HA VAL 88 far 0 100 0 - 8.6-17.0 QD2 LEU 86 - HA VAL 388 far 0 89 0 - 8.7-31.7 HB3 LEU 96 - HA VAL 88 far 0 95 0 - 8.9-13.4 QD1 LEU 118 - HA VAL 88 far 0 71 0 - 9.2-12.4 QG2 VAL 77 - HA VAL 88 far 0 81 0 - 9.5-16.5 QG2 VAL 77 - HA VAL 388 far 0 81 0 - 9.6-37.4 QG1 VAL 88 - HA VAL 388 far 0 100 0 - 9.6-30.2 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 CYS 49 - HA HIS 51 lone 8 98 48 18 6.5-8.1 257/6.6=17 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.3-3.6 434=97, 4089/1.8=68...(28) HA GLN 101 - QG GLN 105 poor 12 71 30 58 3.3-6.7 516/4.3=22, 4.9/1588=13...(9) Violated in 3 structures by 0.04 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.2-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 6 83 8 - 4.0-7.2 HB2 SER 79 - QG2 VAL 77 far 4 83 5 - 2.7-8.5 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 = 0.97: * HA VAL 77 + QG1 VAL 77 OK 97 100 100 97 1.9-2.4 3.2=82, 3.0/2763=36...(10) HB2 SER 79 - QG1 VAL 77 far 2 83 3 - 3.2-9.9 HA SER 79 - QG1 VAL 77 far 2 83 3 - 4.3-8.4 HA VAL 77 - QG1 VAL 88 far 0 100 0 - 5.0-15.7 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.4-19.7 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.0-23.6 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 8.3-14.1 HA SER 79 - QG1 VAL 388 far 0 82 0 - 8.7-39.1 HA SER 79 - QG1 VAL 88 far 0 82 0 - 8.8-14.7 HB2 SER 79 - QG1 VAL 388 far 0 82 0 - 9.8-39.4 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.5 3.2=96, 2.9/1121=48...(16) 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 2.3-3.2 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 5.0-22.1 HA VAL 88 - QG1 VAL 77 far 0 100 0 - 8.6-17.0 HA VAL 88 - QG1 VAL 388 far 0 100 0 - 9.6-30.2 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 14 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-2.4 2.6=100 HD2 PRO 97 - QQG VAL 104 far 8 81 10 - 4.0-6.2 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 5.1-7.2 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 6.5-8.8 HA GLU 113 - QQG VAL 104 far 0 100 0 - 6.6-8.6 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 6.7-9.0 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.8-8.3 HA LEU 62 - QQG VAL 104 far 0 90 0 - 7.1-10.3 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 7.8-12.3 HA LYS 80 - QQG VAL 104 far 0 99 0 - 7.8-17.1 HA LYS 80 - QQG VAL 404 far 0 99 0 - 8.1-23.5 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 8.2-26.8 HA LEU 62 - QQG VAL 404 far 0 90 0 - 8.7-18.3 HA ARG 66 - QQG VAL 104 far 0 100 0 - 9.4-12.4 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): 3 out of 12 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-2.5 3.0=100 HA PRO 112 + HB3 PHE 92 OK 77 95 95 86 3.7-5.7 108/2.7=37, 385/1.8=35...(9) HA ARG 46 + HB3 PHE 47 OK 47 60 93 84 5.5-5.7 3.6/675=56, 3.0/662=39...(5) HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.7-6.2 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 5.8-27.4 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 7.5-10.6 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 7.9-10.0 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 7.9-46.3 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 8.7-60.5 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 9.4-23.5 HD2 PRO 75 - HB3 PHE 47 far 0 64 0 - 9.5-13.7 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 9.7-12.7 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 3 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.1-4.2 3.9=100 HA MET 83 - HG3 MET 383 far 10 100 10 - 3.1-65.0 HD2 PRO 109 - HG3 MET 383 far 0 100 0 - 8.1-67.1 Violated in 1 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.1-3.6 3.9=100 HA MET 83 - HG2 MET 383 far 10 100 10 - 3.9-65.0 HD2 PRO 109 - HG2 MET 383 far 0 100 0 - 7.4-67.2 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 3 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 10 100 10 - 1.7-65.9 HD2 PRO 109 - HB3 MET 383 far 0 100 0 - 7.8-68.7 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 7 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 poor 9 39 23 - 3.4-18.1 HB3 MET 83 - HA MET 383 far 8 100 8 - 1.7-65.9 ?HB3 LEU 73 - HA MET 383 far 2 39 5 - 4.5-62.4 HB3 LEU 87 - HA MET 83 far 0 68 0 - 7.2-10.1 HB3 LEU 87 - HA MET 383 far 0 68 0 - 8.9-59.6 QB GLN 91 - HA MET 83 far 0 81 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 2.0-3.2 111=81, 110/2.1=70...(16) HA GLU 53 - QG2 THR 56 far 4 83 5 - 4.2-6.8 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.8-5.5 HA ALA 117 - QG2 THR 56 far 0 96 0 - 7.3-11.9 HA ALA 55 - QG2 THR 356 far 0 68 0 - 7.6-29.1 HA THR 56 - QG2 THR 356 far 0 100 0 - 9.1-25.9 Violated in 19 structures by 0.28 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 9 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.8 285=100, 741/2.5=78...(17) HA2 GLY 110 - HE2 LYS 80 far 9 60 15 - 3.2-18.3 HA LYS 80 - HE2 LYS 380 far 5 100 5 - 5.6-68.3 HA2 GLY 110 - HE2 LYS 380 far 5 60 8 - 4.6-72.4 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 6.5-17.7 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 7.5-12.4 HD3 PRO 112 - HE2 LYS 80 far 0 90 0 - 7.8-16.2 HA3 GLY 94 - HE2 LYS 380 far 0 100 0 - 9.5-62.0 HA LEU 84 - HE2 LYS 380 far 0 65 0 - 10.0-64.3 Violated in 2 structures by 0.01 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HA LYS 80 far 11 63 18 - 3.7-11.7 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 5.4-10.0 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 6.7-68.8 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 8.2-68.4 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.1-4.2 1.8/283=74, 4.2=71...(9) ?HB3 LEU 73 - HA LYS 80 far 15 97 15 - 3.7-11.7 HG3 LYS 80 - HA LYS 380 far 0 100 0 - 5.4-68.0 Violated in 11 structures by 0.17 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-4.9 1.8/285=82, 2.5/741=80...(14) HE3 LYS 80 - HA LYS 380 far 5 100 5 - 4.8-69.8 Violated in 4 structures by 0.04 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 11 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-4.2 4.2=100 HA LYS 80 - HG3 LYS 380 far 5 100 5 - 5.4-68.0 HA2 GLY 110 - HG3 LYS 80 far 3 60 5 - 2.7-17.6 HA2 GLY 110 - HG3 LYS 380 far 2 60 3 - 2.5-72.4 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 6.2-18.3 HD3 PRO 112 - HG3 LYS 80 far 0 90 0 - 6.5-16.8 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.6-12.2 HA3 GLY 94 - HG3 LYS 380 far 0 100 0 - 7.2-61.7 HD3 PRO 112 - HG3 LYS 380 far 0 90 0 - 8.1-65.3 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 9.0-64.6 HA GLU 113 - HG3 LYS 80 far 0 99 0 - 9.1-22.5 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 12 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.2-3.7 4.2=100 HA2 GLY 110 - HG2 LYS 80 far 8 60 13 - 3.7-17.0 HA2 GLY 110 - HG2 LYS 380 far 5 60 8 - 3.3-71.4 HA ARG 66 - HG2 LYS 80 far 2 97 3 - 6.0-17.4 HA LYS 80 - HG2 LYS 380 far 0 100 0 - 6.2-67.1 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.5-11.8 HD3 PRO 112 - HG2 LYS 80 far 0 90 0 - 6.6-16.7 HD3 PRO 112 - HG2 LYS 380 far 0 90 0 - 6.9-64.3 HA LEU 84 - HG2 LYS 380 far 0 65 0 - 7.4-63.6 HA GLU 113 - HG2 LYS 80 far 0 99 0 - 8.2-22.0 HA3 GLY 94 - HG2 LYS 380 far 0 100 0 - 8.4-60.6 HA GLU 113 - HG2 LYS 380 far 0 99 0 - 9.8-64.8 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 12 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 66 - HB3 LYS 80 far 5 97 5 - 5.1-16.5 HA2 GLY 110 - HB3 LYS 80 far 5 60 8 - 4.5-16.9 HA2 GLY 110 - HB3 LYS 380 far 3 60 5 - 4.8-73.2 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.8-10.6 HD3 PRO 112 - HB3 LYS 80 far 0 90 0 - 5.9-15.2 HA LYS 80 - HB3 LYS 380 far 0 100 0 - 6.7-68.8 HD3 PRO 112 - HB3 LYS 380 far 0 90 0 - 7.4-66.0 HA LEU 84 - HB3 LYS 380 far 0 65 0 - 7.9-64.9 HA GLU 113 - HB3 LYS 80 far 0 99 0 - 8.6-20.8 HA3 GLY 94 - HB3 LYS 380 far 0 100 0 - 9.1-62.7 HA LEU 62 - HB3 LYS 80 far 0 98 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-2.9 3.0=100 HA2 GLY 110 - HB2 LYS 80 far 8 60 13 - 3.7-16.5 HA ARG 66 - HB2 LYS 80 far 5 97 5 - 4.7-16.1 HA2 GLY 110 - HB2 LYS 380 far 5 60 8 - 3.4-71.6 HA LEU 84 - HB2 LYS 80 far 3 65 5 - 5.4-10.7 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 6.6-15.6 HD3 PRO 112 - HB2 LYS 380 far 0 90 0 - 7.3-64.4 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.8-67.2 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.7-21.3 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 8.7-63.4 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.1-21.1 HA3 GLY 94 - HB2 LYS 380 far 0 100 0 - 9.2-61.1 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 16 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 1.9-4.2 4.5=87, 3.0/289=82...(18) HA2 GLY 110 - QD LYS 80 poor 12 60 20 - 3.1-15.7 HA LYS 80 - QD LYS 380 far 8 100 8 - 4.5-49.4 HA2 GLY 110 - QD LYS 380 far 3 60 5 - 3.3-53.3 HA ARG 66 - QD LYS 80 far 0 97 0 - 5.9-16.2 HA3 GLY 94 - QD LYS 380 far 0 100 0 - 6.2-44.1 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.8-11.1 HA LEU 84 - QD LYS 380 far 0 65 0 - 7.0-46.0 HD3 PRO 112 - QD LYS 380 far 0 90 0 - 7.3-46.8 HD3 PRO 112 - QD LYS 80 far 0 90 0 - 7.5-14.3 HA GLU 113 - QD LYS 80 far 0 99 0 - 8.5-19.7 HA VAL 104 - QD LYS 80 far 0 99 0 - 9.0-24.7 HA GLU 113 - QD LYS 380 far 0 99 0 - 9.4-47.0 HA LEU 62 - QD LYS 80 far 0 98 0 - 9.6-19.9 HA VAL 104 - QD LYS 380 far 0 99 0 - 9.8-51.7 HA3 GLY 94 - QD LYS 80 far 0 100 0 - 9.9-23.7 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-4.9 731=100, 285/1.8=93...(14) HA2 GLY 110 - HE3 LYS 80 far 11 60 18 - 4.3-18.5 HA LYS 80 - HE3 LYS 380 far 8 100 8 - 4.8-69.8 HA2 GLY 110 - HE3 LYS 380 far 3 60 5 - 4.2-73.9 HA ARG 66 - HE3 LYS 80 far 2 97 3 - 5.7-18.7 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 7.6-12.7 HD3 PRO 112 - HE3 LYS 80 far 0 90 0 - 8.1-17.5 HA LEU 84 - HE3 LYS 380 far 0 65 0 - 8.9-65.8 HA3 GLY 94 - HE3 LYS 380 far 0 100 0 - 9.0-63.6 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 2.2-2.9 3.0=100 HG LEU 62 + HA LEU 62 OK 82 82 100 100 2.7-3.7 3.7=75, 884/3.0=57...(18) QB ALA 115 - HA LEU 62 far 0 71 0 - 5.7-10.7 HB3 LEU 45 - HA LEU 345 far 0 100 0 - 8.0-36.3 QB ALA 115 - HA LEU 362 far 0 71 0 - 8.1-32.2 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 8.4-56.7 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 9.0-14.4 HG LEU 62 - HA LEU 362 far 0 82 0 - 9.2-53.6 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 14 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.5-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 50 65 100 76 1.9-3.1 3.4/1958=33, 3.8/759=31...(7) QB LEU 84 - HA LEU 62 far 0 83 0 - 5.9-14.9 HG LEU 89 - HA LEU 62 far 0 54 0 - 8.1-18.6 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 8.2-12.3 HB2 LEU 45 - HA LEU 345 far 0 100 0 - 8.5-36.6 QB LEU 84 - HA LEU 362 far 0 83 0 - 9.1-39.6 HB2 LEU 62 - HA LEU 362 far 0 82 0 - 9.4-54.1 QE MET 83 - HA LEU 62 far 0 66 0 - 9.4-14.4 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 9.4-15.1 QD LYS 80 - HA LEU 62 far 0 72 0 - 9.6-19.9 QB ARG 48 - HA LEU 345 far 0 65 0 - 9.9-24.7 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 9.9-31.1 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-3.7 2.1/764=85, 758=77...(21) QG ARG 48 + HA LEU 45 OK 73 100 100 73 2.6-4.6 747/1958=36, 4.6/759=30...(7) QG ARG 66 - HA LEU 62 poor 14 54 88 29 3.0-5.5 4.5/2293=9, 2413/2368=5...(7) QB ALA 95 - HA LEU 62 far 0 82 0 - 5.5-15.4 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.1-6.5 QB ALA 95 - HA LEU 362 far 0 82 0 - 7.0-24.1 HG LEU 45 - HA LEU 345 far 0 100 0 - 7.0-37.0 QB ALA 43 - HA LEU 345 far 0 99 0 - 7.9-16.6 QG ARG 48 - HA LEU 345 far 0 100 0 - 9.4-24.1 QB ALA 95 - HA LEU 45 far 0 100 0 - 9.6-27.2 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.1-4.1 761=100, 2.1/764=89...(18) QD1 LEU 45 - HA LEU 345 far 3 100 3 - 5.1-15.4 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 5.6-15.0 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 6.7-12.9 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 8.8-31.9 HG LEU 73 - HA LEU 45 far 0 63 0 - 9.8-16.1 Violated in 17 structures by 0.12 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-3.1 764=100, 2.1/761=49...(21) QD1 LEU 65 + HA LEU 62 OK 45 54 100 83 1.5-2.8 906/3.6=22, 2361/4.0=21...(18) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 5.1-13.8 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 5.2-25.9 QD2 LEU 45 - HA LEU 345 far 0 100 0 - 6.4-15.7 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.5-16.4 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 6.7-12.4 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 7.5-23.0 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 8.4-32.5 QD1 LEU 84 - HA LEU 362 far 0 78 0 - 9.0-28.7 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 9.3-28.7 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.5-3.0 3.0=100 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 8.4-12.8 HA LEU 45 - HB2 LEU 345 far 0 100 0 - 8.5-36.6 HA LEU 84 - HB2 LEU 62 far 0 100 0 - 9.0-16.2 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 9.3-57.3 HA LEU 62 - HB2 LEU 362 far 0 86 0 - 9.4-54.1 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 2 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 45 - HB3 LEU 345 far 0 100 0 - 8.0-36.3 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.5-3.7 764/2.1=92, 4.3=80...(21) HA LYS 80 - QG ARG 74 poor 7 32 23 - 2.7-12.4 HA LEU 84 - QG ARG 74 far 0 60 0 - 6.1-18.3 HA LEU 45 - HG LEU 345 far 0 100 0 - 7.0-37.0 HA LEU 84 - QG ARG 374 far 0 60 0 - 7.6-38.9 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.72 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-4.1 749=95, 764/2.1=87...(18) HA LEU 93 - QD1 LEU 89 poor 12 56 23 - 3.5-7.4 HA LEU 45 - QD1 LEU 345 far 3 100 3 - 5.1-15.4 HA LYS 80 - QD1 LEU 89 far 2 33 5 - 2.8-13.4 HA LYS 80 - QD1 LEU 389 far 2 33 5 - 3.8-40.6 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 5.6-15.0 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.1-9.6 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.1-9.6 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 6.4-8.6 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 8.5-37.3 HA LEU 84 - QD1 LEU 45 far 0 100 0 - 9.8-27.1 Violated in 18 structures by 0.17 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 13 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 99 100 100 99 1.9-3.1 750=54, 761/2.1=41...(20) HA LEU 93 - QD2 LEU 89 far 14 94 15 - 3.6-5.6 HA LYS 80 - QD2 LEU 89 far 3 62 5 - 4.1-14.3 HA2 GLY 94 - QD2 LEU 89 far 2 97 3 - 3.5-8.3 HA3 GLY 94 - QD2 LEU 89 far 2 67 3 - 3.9-8.4 HA LYS 80 - QD2 LEU 389 far 2 62 3 - 4.0-38.8 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 5.0-9.2 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 5.1-13.8 HA LEU 45 - QD2 LEU 345 far 0 100 0 - 6.4-15.7 HA LEU 84 - QD2 LEU 389 far 0 98 0 - 8.2-35.5 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 8.4-32.5 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 9.1-29.1 HA LEU 84 - QD2 LEU 45 far 0 100 0 - 9.9-26.1 Violated in 5 structures by 0.07 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): 3 out of 10 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 113 + HB3 LEU 62 OK 69 89 83 95 2.2-5.9 3837/3.2=51, 3836/3.2=37...(12) HD3 PRO 112 + HB3 LEU 62 OK 43 71 63 98 4.7-12.2 ~3747=30, ~3748=28...(23) HA GLU 113 - HB3 LEU 362 far 4 89 5 - 4.8-59.7 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.8-8.4 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.8-12.3 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 7.7-16.5 HA LEU 62 - HB3 LEU 362 far 0 100 0 - 8.5-53.9 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 8.8-58.6 HA LYS 80 - HB3 LEU 62 far 0 98 0 - 9.3-20.8 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.1 3.2=100 QD1 LEU 62 - HB3 LEU 362 far 5 100 5 - 3.6-30.9 Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 3 out of 11 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.7-3.7 3.7=100 HA GLU 113 + HG LEU 62 OK 66 89 75 100 2.4-7.4 3837/2.1=74, 3836/2.1=55...(15) HD3 PRO 112 + HG LEU 62 OK 30 71 43 100 5.1-13.7 ~3747=50, ~3748=46...(22) HA GLU 113 - HG LEU 362 far 7 89 8 - 4.1-58.6 HA ARG 66 - HG LEU 62 far 0 85 0 - 6.5-9.3 HA LEU 93 - HG LEU 62 far 0 60 0 - 6.7-14.3 HA LEU 93 - HG LEU 362 far 0 60 0 - 7.8-56.6 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 7.9-57.9 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.2-17.1 HA LEU 62 - HG LEU 362 far 0 100 0 - 9.2-53.6 HA VAL 104 - HG LEU 62 far 0 90 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 2 out of 15 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.8-4.0 4.0=74, 147/2.1=65...(25) HA GLU 113 + QD1 LEU 62 OK 88 89 100 100 1.7-4.3 3837=67, 3842/1619=47...(21) HA GLU 113 - QD1 LEU 362 far 9 89 10 - 1.6-33.9 HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 5.2-9.4 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 5.8-10.4 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 5.9-8.3 HA LEU 62 - QD1 LEU 362 far 0 100 0 - 6.1-29.4 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 6.8-33.2 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 6.9-11.8 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 7.2-32.0 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 8.6-30.0 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 8.9-12.2 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 9.1-13.8 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.4-13.9 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 9.6-37.5 Violated in 1 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 3 out of 18 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.6-2.7 147=67, 3.0/888=41...(29) HA GLU 113 + QD2 LEU 62 OK 57 89 68 95 3.7-6.0 3837/2.1=40...(19) HD3 PRO 112 + QD2 LEU 62 OK 43 71 63 97 3.5-11.2 2.3/3747=39, 3.0/3752=37...(20) HA GLU 113 - QD2 LEU 362 far 4 89 5 - 2.2-33.2 HA ARG 66 - QD2 LEU 62 far 4 85 5 - 4.1-6.7 HA LEU 93 - QD2 LEU 62 far 2 60 3 - 4.4-12.5 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 5.0-32.2 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 5.4-30.8 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.5-13.6 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 7.9-13.0 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 7.9-16.1 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 8.0-16.0 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 8.2-27.8 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 8.5-28.7 HA LEU 62 - QD2 LEU 362 far 0 100 0 - 8.6-28.2 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 8.9-16.0 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 9.4-31.1 HA VAL 104 - QD2 LEU 362 far 0 90 0 - 9.7-36.3 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 19 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.2-3.2 3.2=100 HG LEU 89 - QD2 LEU 62 far 4 81 5 - 4.8-14.6 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 5.3-13.0 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.5-10.7 HB2 LEU 62 - QD2 LEU 362 far 0 100 0 - 6.6-29.6 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 7.1-12.1 QE MET 83 - QD2 LEU 62 far 0 81 0 - 7.2-11.2 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 7.3-17.4 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 7.9-34.3 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 8.1-16.0 QD LYS 80 - QD2 LEU 362 far 0 97 0 - 8.6-20.1 QE MET 83 - QD2 LEU 362 far 0 81 0 - 8.6-10.4 HG3 ARG 123 - QD2 LEU 62 far 0 100 0 - 9.1-13.6 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 9.2-35.4 HB2 ARG 108 - QD2 LEU 362 far 0 97 0 - 9.2-40.6 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.7-16.4 HG2 ARG 78 - QD2 LEU 362 far 0 90 0 - 9.7-35.7 HG2 ARG 70 - QD2 LEU 362 far 0 99 0 - 9.9-29.3 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-3.8 4.3=100 HA LEU 89 - HG LEU 65 poor 18 87 33 63 4.1-17.0 3177/2375=35, 792/2.1=26 HA LEU 89 - HG LEU 365 far 4 87 5 - 5.6-54.0 HA ALA 116 - HG LEU 65 far 0 99 0 - 7.9-11.9 HA ALA 116 - HG LEU 365 far 0 99 0 - 8.9-54.2 HA ALA 115 - HG LEU 65 far 0 85 0 - 9.5-13.4 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 3 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 6.9-14.0 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 3.84 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.2-3.8 167=100, 793/2.1=80...(18) HA LEU 89 + QD1 LEU 65 OK 42 87 63 77 3.2-13.3 3177/2361=33...(7) HA LEU 89 - QD1 LEU 365 far 2 87 3 - 4.3-29.5 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.1-9.1 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 6.8-29.8 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 7.8-10.8 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 8.8-32.8 Violated in 1 structures by 0.01 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-3.4 168=87, 167/2.1=58...(16) HA LEU 89 - QD2 LEU 65 poor 17 87 20 - 4.4-15.5 HA LEU 89 - QD2 LEU 365 far 2 87 3 - 3.6-29.6 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 8.3-29.5 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 8.3-11.2 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.2-12.1 HA ALA 115 - QD2 LEU 365 far 0 85 0 - 9.7-32.5 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): 2 out of 7 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100 HA ALA 43 + HB3 LEU 68 OK 20 83 28 89 4.0-11.5 1582/3.2=54, ~2504=47...(4) HA ALA 43 - HB3 LEU 368 far 2 83 3 - 5.9-39.7 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.7-13.6 HA ALA 42 - HB3 LEU 368 far 0 99 0 - 9.3-38.7 HA2 GLY 39 - HB3 LEU 368 far 0 100 0 - 9.4-37.7 HA2 GLY 39 - HB3 LEU 68 far 0 100 0 - 9.4-18.1 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 3 out of 9 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.3-3.6 194=100, 809/2.1=88...(12) HA2 GLY 39 + QG PRO 38 OK 96 99 100 97 3.8-4.8 1503/2.2=46...(10) HA ALA 43 + QG PRO 38 OK 23 81 43 66 3.7-8.7 2.1/1528=42, 32/1526=22...(4) HA LEU 68 - QG PRO 38 far 15 99 15 - 4.4-19.3 HA ALA 42 - QG PRO 38 far 7 97 8 - 3.2-8.3 HA LEU 68 - QG PRO 338 far 5 99 5 - 4.3-21.8 HA ALA 43 - HG LEU 68 far 4 83 5 - 4.9-13.9 HA ALA 43 - HG LEU 368 far 0 83 0 - 8.2-37.7 HA ALA 42 - HG LEU 68 far 0 99 0 - 9.0-15.5 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 7 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.5-3.9 195=100, 809/2.1=94...(12) HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.7-10.8 HA ALA 43 - QD1 LEU 368 far 0 83 0 - 6.8-14.8 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 9.0-11.8 HA LEU 96 - QD1 LEU 68 far 0 100 0 - 9.2-17.9 HA ALA 42 - QD1 LEU 368 far 0 99 0 - 9.6-13.9 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.6-17.9 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 7 assignments used, quality = 0.98: * HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.7-3.3 196=73, 195/2.1=43...(12) HA ALA 43 - QD2 LEU 68 far 14 83 18 - 3.3-9.9 HA ALA 43 - QD2 LEU 368 far 0 83 0 - 5.0-14.2 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.0-11.5 HA ALA 42 - QD2 LEU 368 far 0 99 0 - 7.2-13.4 HA2 GLY 39 - QD2 LEU 368 far 0 100 0 - 7.7-12.5 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 7.9-15.4 Violated in 3 structures by 0.02 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-4.3 2.5/321=74, 816/2.1=61...(13) HA LYS 80 - HG LEU 84 poor 15 65 33 69 1.8-10.1 2861/2.1=25, ~2860=22...(7) HA LEU 62 - HG LEU 84 far 0 87 0 - 6.5-14.9 HA LEU 62 - HG LEU 384 far 0 87 0 - 8.8-56.7 HA LYS 80 - HG LEU 384 far 0 65 0 - 9.4-64.2 Violated in 6 structures by 0.11 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 7 assignments used, quality = 0.99: * HA LEU 84 + QD1 LEU 84 OK 98 100 100 98 1.7-3.7 3.8=45, 812/2.1=41...(20) HA LYS 80 + QD1 LEU 84 OK 30 65 58 80 1.7-7.7 3.0/2860=23, 3.6/1046=22...(13) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 6.7-12.4 HA LYS 80 - QD1 LEU 384 far 0 65 0 - 7.1-35.0 HA LEU 62 - QD1 LEU 384 far 0 87 0 - 9.0-28.7 HA LEU 84 - QD1 LEU 384 far 0 100 0 - 9.1-32.0 HA LEU 93 - QD1 LEU 84 far 0 97 0 - 9.8-13.7 Violated in 4 structures by 0.08 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 3 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 86 - HB3 LEU 386 far 0 100 0 - 5.6-62.5 HA GLU 76 - HB3 LEU 86 far 0 100 0 - 9.3-18.9 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 7 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.9-4.1 4.0=98, 827/2.1=75...(14) HA LEU 86 - QD1 LEU 386 far 8 100 8 - 5.2-35.6 HA GLU 76 - QD1 LEU 86 far 0 100 0 - 6.6-14.9 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.1-19.3 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 9.5-37.5 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 9.5-29.5 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 9.9-27.6 Violated in 10 structures by 0.05 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): 2 out of 10 assignments used, quality = 0.97: * HA LEU 86 + QD2 LEU 86 OK 96 100 100 96 1.8-3.7 339=52, 337/2.1=37...(13) HA ARG 103 + QD2 LEU 122 OK 23 75 43 74 3.6-5.6 3559/2.1=16, 3559=16...(15) HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.5-7.0 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 5.7-35.8 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 6.6-14.8 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.0-9.5 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 8.0-13.1 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 8.1-17.1 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 9.0-37.8 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 9.6-25.0 Violated in 5 structures by 0.05 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 86 - HG LEU 386 far 5 100 5 - 3.1-33.9 ?HB3 LEU 73 - HG LEU 386 far 2 90 3 - 3.8-59.1 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.5-3.8 337=73, 3.0/342=70...(15) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.5-3.7 3544/1.8=75, 4.2=65...(16) HA LEU 86 - HG LEU 386 far 5 100 5 - 4.7-61.4 HA2 GLY 57 - HG2 ARG 123 far 0 73 0 - 6.0-10.1 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 6.2-11.3 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 6.3-9.5 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.9-9.8 HA GLU 76 - HG LEU 86 far 0 100 0 - 8.2-17.1 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 8.9-11.7 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.5 3.0=100 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 6.5-32.3 HA GLU 41 - HB3 LEU 387 far 0 60 0 - 7.5-47.6 HA LEU 87 - HB3 LEU 387 far 0 100 0 - 9.7-53.5 HA ALA 95 - HB3 LEU 87 far 0 100 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 84 - HB3 LEU 87 far 10 100 10 - 4.2-8.2 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 5.2-18.0 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 5.5-30.1 QD2 LEU 45 - HB3 LEU 387 far 0 97 0 - 6.8-21.2 QD1 LEU 87 - HB3 LEU 387 far 0 100 0 - 6.8-28.6 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.5-9.0 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 8.4-25.3 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 2.2-2.5 3.0=100 QB GLN 91 - HA LEU 87 lone 11 100 100 11 3.3-5.2 3218/3.9=10 HB3 MET 83 - HA LEU 387 far 0 68 0 - 7.3-60.1 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.3-10.6 HB2 ARG 78 - HA LEU 387 far 0 95 0 - 8.7-62.3 HB3 LEU 87 - HA LEU 387 far 0 100 0 - 9.7-53.5 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 4 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.5-4.3 4.2=100 HA GLU 41 - HG LEU 87 far 6 60 10 - 5.9-32.0 HA GLU 41 - HG LEU 387 far 2 60 3 - 6.2-48.5 HA LEU 87 - HG LEU 387 far 0 100 0 - 7.3-54.0 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.0-3.7 3.9=100 HA GLU 41 - QD1 LEU 87 far 2 60 3 - 5.8-24.8 HA LEU 87 - QD1 LEU 387 far 0 100 0 - 6.3-29.7 HA GLU 41 - QD1 LEU 387 far 0 60 0 - 6.6-25.0 HA ALA 95 - QD1 LEU 87 far 0 100 0 - 9.2-13.8 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 = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 2.0-4.0 3.9=53, 348/2.1=48...(16) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 5.4-26.4 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 5.8-25.2 HA LEU 87 - QD2 LEU 387 far 0 100 0 - 6.0-29.9 Violated in 4 structures by 0.09 A. Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100 Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A): 1 out of 13 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 82 - HB3 LEU 389 far 4 89 5 - 5.3-68.5 HA GLN 82 -?HB3 LEU 73 far 2 40 5 - 3.9-17.5 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 5.9-9.3 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 7.3-11.2 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 7.3-11.6 QA GLY 106 - HB3 LEU 89 far 0 90 0 - 8.1-13.3 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 9.1-14.0 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.2-19.6 HA LEU 65 - HB3 LEU 389 far 0 87 0 - 9.6-55.5 HA LEU 89 - HB3 LEU 389 far 0 100 0 - 9.9-63.3 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 9 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.2 3.2=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.3-3.0 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 15 87 18 - 4.3-7.4 QD1 LEU 89 - HB3 LEU 389 far 0 100 0 - 7.3-39.5 HG LEU 73 - HB3 LEU 389 far 0 73 0 - 8.1-59.5 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 8.9-18.8 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): 2 out of 12 assignments used, quality = 0.99: * HA LEU 89 + QD2 LEU 89 OK 97 100 100 97 1.8-3.6 365=58, 3.0/3184=45...(13) HA ALA 115 + QD2 LEU 89 OK 51 100 70 73 3.7-6.2 2.1/1680=40, 3.0/1287=27...(8) QD PRO 38 - QD2 LEU 45 far 0 96 0 - 4.6-11.8 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.3-7.7 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 6.4-11.3 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 6.7-9.4 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 6.9-16.6 HA GLN 82 - QD2 LEU 389 far 0 89 0 - 7.2-40.6 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 7.4-11.1 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 8.6-30.0 QD PRO 38 - QD2 LEU 345 far 0 96 0 - 9.1-99.6 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 9.7-11.6 Violated in 2 structures by 0.03 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.63 A): 1 out of 12 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.8-4.1 364=88, 365/2.1=63...(10) HA ALA 115 - QD1 LEU 89 far 15 100 15 - 4.4-7.5 QD PRO 38 - QD1 LEU 45 far 3 58 5 - 4.3-10.4 QA GLY 106 - QD1 LEU 89 far 2 90 3 - 5.0-10.0 HA GLN 82 - QD1 LEU 389 far 2 89 3 - 5.0-42.5 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 5.3-9.5 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 5.5-10.6 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 7.0-17.3 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 7.5-12.9 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 8.6-38.2 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.8-13.3 HA ALA 115 - QD1 LEU 389 far 0 100 0 - 9.9-41.1 Violated in 13 structures by 0.12 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 7 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.4-3.8 4.3=100 HA ALA 115 - HG LEU 89 far 10 100 10 - 5.1-9.8 HA GLN 82 - HG LEU 389 far 0 89 0 - 6.5-69.5 QA GLY 106 - HG LEU 89 far 0 90 0 - 6.8-13.0 HA GLN 82 - HG LEU 89 far 0 89 0 - 7.6-12.1 HA ALA 116 - HG LEU 89 far 0 97 0 - 7.7-11.3 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.7-21.7 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 15 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 86 - HA GLN 82 far 10 81 13 - 4.7-10.8 HB3 LEU 65 - HA LEU 89 far 5 90 5 - 4.5-17.5 HB3 LEU 86 - HA GLN 382 far 4 81 5 - 5.2-66.9 HB3 LEU 62 - HA LEU 89 far 2 85 3 - 4.7-12.7 ?HB3 LEU 73 - HA GLN 82 far 2 63 3 - 3.9-17.5 HB3 LEU 89 - HA GLN 382 far 0 83 0 - 5.3-68.5 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 5.6-56.6 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 7.3-11.2 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.4-9.6 HB3 LEU 62 - HA GLN 82 far 0 64 0 - 8.4-20.5 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 9.2-58.7 HB3 LEU 65 - HA GLN 82 far 0 69 0 - 9.5-22.0 HB3 LEU 89 - HA LEU 389 far 0 100 0 - 9.9-63.3 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-2.9 3.0=100 HA2 GLY 94 + HB3 LEU 93 OK 89 100 93 97 3.9-6.1 2.9/1178=50, ~1176=35...(15) HA LEU 62 - HB3 LEU 393 far 0 60 0 - 8.4-56.7 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 9.0-14.4 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 8 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.4-3.7 389=100, 881/2.1=85...(16) HA2 GLY 94 - HG LEU 93 far 7 100 8 - 3.8-7.1 HA LEU 84 - QG PRO 75 lone 3 92 38 8 1.9-12.4 ~2714=7 HA LEU 84 - QG PRO 375 far 0 92 0 - 7.0-43.2 HA LEU 62 - HG LEU 93 far 0 60 0 - 8.2-13.9 HA LEU 93 - QG PRO 375 far 0 97 0 - 8.5-42.7 HA LEU 62 - HG LEU 393 far 0 60 0 - 8.7-57.6 HA LEU 62 - QG PRO 75 far 0 55 0 - 8.8-15.9 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 2.2-2.9 3.0=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 6.7-14.3 HG LEU 62 - HA LEU 393 far 0 73 0 - 7.8-56.6 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.3-18.0 HB3 LEU 65 - HA LEU 393 far 0 83 0 - 8.5-55.2 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 6 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.9-4.0 4.0=95, 881/2.1=86...(19) HA2 GLY 94 - QD1 LEU 93 far 7 100 8 - 5.1-6.3 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.8-12.7 HA LEU 84 - QD1 LEU 93 far 0 97 0 - 8.8-11.2 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 8.9-32.5 HA LEU 84 - QD1 LEU 393 far 0 97 0 - 9.8-35.6 Violated in 1 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 5 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-2.4 391=97, 389/2.1=50...(21) HA2 GLY 94 - QD2 LEU 93 far 7 100 8 - 4.0-6.2 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 6.7-12.9 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 8.8-31.9 HA LEU 84 - QD2 LEU 93 far 0 97 0 - 9.4-12.5 Violated in 1 structures by 0.03 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.9-4.1 887/2.1=88, 4.1=69...(13) HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.8-7.8 HA GLU 76 - QD1 LEU 118 far 0 100 0 - 6.2-22.8 HA GLU 67 - QD1 LEU 118 far 0 83 0 - 6.4-17.3 HA GLU 76 - QD1 LEU 418 far 0 100 0 - 7.4-41.8 HA GLU 67 - QD1 LEU 418 far 0 83 0 - 7.6-34.2 HA LEU 86 - QD1 LEU 118 far 0 100 0 - 8.8-14.1 Violated in 20 structures by 0.44 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.93: * HA LEU 118 + QD2 LEU 118 OK 93 100 100 93 2.4-3.4 530=42, 886/2.1=39...(12) HA GLU 67 - QD2 LEU 118 far 4 83 5 - 3.9-17.7 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 5.0-9.3 HA GLU 67 - QD2 LEU 418 far 0 83 0 - 6.0-35.4 HA GLU 76 - QD2 LEU 118 far 0 100 0 - 6.8-23.2 HA GLU 76 - QD2 LEU 418 far 0 100 0 - 9.1-43.0 Violated in 11 structures by 0.13 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.4-3.7 887/2.1=94, 4.3=79...(10) HA GLU 67 - HG LEU 118 far 0 83 0 - 6.7-19.9 HA ARG 103 - HG LEU 118 far 0 97 0 - 8.1-10.9 HA GLU 76 - HG LEU 118 far 0 100 0 - 9.0-27.5 HA GLU 67 - HG LEU 418 far 0 83 0 - 9.3-60.3 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 5 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-3.2 3.2=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 6.7-9.9 HG3 ARG 78 - QD2 LEU 418 far 0 95 0 - 9.4-42.8 Violated in 2 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 2 out of 3 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 OK 43 90 53 91 3.9-5.1 2.9/1881=36, ~1884=24...(15) HA GLN 107 - HB3 LEU 122 far 0 89 0 - 6.9-14.4 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.5-3.7 563=100, 3.0/1324=79...(19) HA ARG 123 + HG LEU 122 OK 48 90 55 97 3.4-6.6 2.9/3989=56, ~3992=34...(13) HA GLN 107 - HG LEU 122 far 0 89 0 - 6.5-12.8 HA ARG 108 - HG LEU 122 far 0 100 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.6-11.5 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 9.6-11.2 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 6.5-11.3 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 poor 10 85 28 45 4.6-12.4 1665/249=17, 1746/3.2=16...(5) QB ALA 61 - HB3 LEU 396 far 0 85 0 - 6.4-25.1 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 7.0-10.7 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 9.2-11.4 QB ARG 66 - HB3 LEU 96 far 0 95 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 96 far 2 71 3 - 5.9-11.3 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.7-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.7-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.9 3.0=100 QG2 ILE 100 + HA LEU 96 OK 75 83 93 98 3.5-6.0 3465/931=59, 1609/4.1=53...(15) QD1 LEU 93 - HA LEU 96 far 0 92 0 - 5.8-8.7 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 7.1-11.6 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 7.9-10.2 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-3.7 4.3=100 QB ALA 61 + HA LEU 96 OK 29 85 63 54 4.4-13.3 1602/3343=34...(6) QB ALA 61 - HA LEU 396 far 0 85 0 - 6.4-24.6 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.8-12.1 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 2 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.6-3.7 4.3=100 HA GLU 90 - HG LEU 96 far 0 60 0 - 7.5-10.6 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 7.5-11.0 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 5 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.7-4.1 4.1=100 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 5.9-7.4 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 6.5-8.7 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.0-10.1 HA GLU 85 - QD1 LEU 96 far 0 99 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.7-3.7 3312=66, 3.0/1189=44...(20) HD2 PRO 58 - QD2 LEU 96 far 2 71 3 - 4.6-7.9 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.8-9.6 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.4-11.5 HA GLU 85 - QD2 LEU 96 far 0 99 0 - 9.8-12.8 Violated in 6 structures by 0.09 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.8-4.1 563/2.1=72, 3.0/4014=68...(20) HA ARG 123 + QD1 LEU 122 OK 40 90 48 92 4.6-5.7 ~3992=24, ~3989=24...(19) HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.1-9.4 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.4-10.0 Violated in 20 structures by 0.38 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 11 assignments used, quality = 0.99: * HA LEU 122 + QD2 LEU 122 OK 99 100 100 99 1.9-3.4 563/2.1=48, 565=45...(20) HA ARG 123 + QD2 LEU 122 OK 39 90 55 79 2.2-5.8 2.9/3992=24, 3.6/3079=16...(17) HA ARG 108 - QD2 LEU 86 far 0 77 0 - 4.7-15.4 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 4.8-10.5 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 5.1-10.7 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 5.9-11.1 HA3 GLY 110 - QD2 LEU 386 far 0 38 0 - 7.9-40.4 HA GLN 107 - QD2 LEU 86 far 0 63 0 - 7.9-18.6 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 8.0-36.9 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 8.7-12.1 HA ARG 108 - QD2 LEU 386 far 0 77 0 - 9.8-40.9 Violated in 1 structures by 0.01 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 4 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 7.7-13.0 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 8.8-32.5 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 9.6-19.8 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 2 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.6-5.3 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 6 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 57 - HA3 GLY 357 far 5 100 5 - 4.5-55.6 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.7-7.8 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 6.7-8.8 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 8.5-55.6 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 9.1-54.8 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 57 - HA2 GLY 357 far 5 100 5 - 4.5-55.6 HA PRO 126 - HA2 GLY 57 far 0 93 0 - 9.2-19.1 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 5 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 - 5.7-7.3 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 6.4-9.3 HA LEU 68 - HA3 GLY 39 far 0 100 0 - 8.7-20.3 HA LEU 68 - HA3 GLY 339 far 0 100 0 - 9.1-37.6 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 - 9.9-30.0 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 5 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 QB PRO 75 - HA PRO 40 far 12 78 15 - 5.7-18.9 QG GLU 90 - HA PRO 40 far 3 60 5 - 5.3-26.5 QB GLU 67 - HA PRO 40 far 0 97 0 - 9.6-17.9 QG GLU 90 - HA PRO 340 far 0 60 0 - 9.9-34.8 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 8 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 90 97 95 97 4.8-9.9 41/42=88, 2068/46=75 HA LEU 96 - HA PRO 58 lone 10 71 83 17 5.4-10.9 919/1605=11, ~3333=6 HD2 PRO 58 - HA PRO 358 far 5 100 5 - 4.8-54.1 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.0-9.9 HA TYR 52 - HA PRO 358 far 0 97 0 - 8.1-48.7 HA ALA 63 - HA PRO 358 far 0 97 0 - 8.7-52.5 HA GLN 64 - HA PRO 58 far 0 60 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 9 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 54 + HA PRO 58 OK 47 90 65 79 5.1-6.4 2183/46=61, 2184/42=42 HD2 PRO 97 - HA PRO 58 far 12 100 13 - 5.4-10.8 HD3 PRO 58 - HA PRO 358 far 5 100 5 - 5.0-54.3 HA GLU 54 - HA PRO 358 far 5 90 5 - 4.2-54.7 HA GLU 113 - HA PRO 58 far 0 89 0 - 6.7-8.7 QA GLY 128 - HA PRO 58 far 0 76 0 - 7.6-21.9 HA GLU 113 - HA PRO 358 far 0 89 0 - 8.5-57.8 HD3 PRO 112 - HA PRO 58 far 0 98 0 - 9.8-13.4 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 13 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-2.7 2.3=100 HA GLU 54 - HG3 PRO 358 far 5 90 5 - 3.5-56.4 QA GLY 128 - HG2 PRO 98 far 2 45 5 - 3.9-22.3 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.5-8.6 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.5-8.5 QA GLY 128 - HG3 PRO 58 far 0 76 0 - 6.9-18.9 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.5-8.2 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 7.5-9.4 HD3 PRO 58 - HG3 PRO 358 far 0 100 0 - 8.5-57.3 HD2 PRO 126 - HG3 PRO 58 far 0 99 0 - 8.8-16.7 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 9.4-11.2 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 1 out of 8 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 far 0 100 0 - 7.9-57.3 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 8.0-51.0 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 8.1-11.6 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.4-8.8 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 8.5-11.7 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.5-11.2 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 58 - HG3 PRO 358 far 5 100 5 - 5.2-55.9 HA GLU 125 - HG3 PRO 58 far 0 81 0 - 9.4-15.4 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 6 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HD2 PRO 58 OK 46 98 48 99 3.8-7.5 2.1/2145=49, ~2156=39...(14) QG GLU 54 - HD2 PRO 358 far 5 100 5 - 4.0-41.4 QG GLU 54 - HD2 PRO 58 far 2 100 3 - 5.2-9.1 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 5.4-10.1 HG2 PRO 58 - HD2 PRO 358 far 0 100 0 - 8.0-57.5 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 58 - HD2 PRO 358 far 0 100 0 - 7.9-57.3 HG3 GLU 113 - HD2 PRO 58 far 0 60 0 - 9.9-12.6 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 HB3 SER 79 - HA PRO 75 poor 20 100 20 - 5.1-11.2 HA GLN 71 - HA PRO 75 far 0 81 0 - 6.3-10.4 HB3 SER 111 - HA PRO 75 far 0 99 0 - 7.1-18.9 HA GLN 105 - HA PRO 375 far 0 68 0 - 8.6-67.1 HB3 SER 111 - HA PRO 375 far 0 99 0 - 9.3-64.9 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 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 74 + HA PRO 75 OK 56 89 65 97 3.2-7.3 3.3/2693=90, 2653/4.9=54...(6) HD3 ARG 70 - HA PRO 75 poor 19 93 20 - 5.4-9.8 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 3 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 107 - HD3 PRO 375 far 0 78 0 - 8.1-70.0 HA GLN 107 - HD3 PRO 75 far 0 78 0 - 9.0-28.4 Violated in 12 structures by 0.14 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 107 - HD2 PRO 375 far 0 78 0 - 6.5-69.8 HA GLN 107 - HD2 PRO 75 far 0 78 0 - 7.3-29.5 Violated in 8 structures by 0.14 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 8 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HG2 PRO 109 - HD3 PRO 375 far 4 89 5 - 5.0-64.7 QB GLU 114 - HD3 PRO 75 far 4 71 5 - 4.1-18.7 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 6.3-22.8 QB GLU 114 - HD3 PRO 375 far 0 71 0 - 6.4-48.0 HG2 PRO 109 - HD3 PRO 75 far 0 89 0 - 8.3-21.4 HB2 PRO 112 - HD3 PRO 75 far 0 98 0 - 8.4-15.6 QB GLN 105 - HD3 PRO 375 far 0 99 0 - 8.9-46.2 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 3 out of 9 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 68 99 70 99 2.2-6.6 2.5/2688=57, 2.5/2678=39...(20) QB GLU 76 + HD3 PRO 75 OK 26 100 40 66 4.0-7.2 3.4/2705=31, ~310=28...(5) HB2 GLU 81 - HD3 PRO 75 far 3 65 5 - 4.7-13.5 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 5.7-12.6 HB2 PRO 109 - HD3 PRO 375 far 0 100 0 - 6.1-65.0 HB2 PRO 109 - HD3 PRO 75 far 0 100 0 - 7.7-20.4 HG LEU 93 - HD3 PRO 375 far 0 97 0 - 8.3-61.1 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 9.0-48.8 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 4 assignments used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HA ARG 70 - HA PRO 409 far 4 89 5 - 6.4-65.0 HA ARG 70 - HA PRO 109 far 0 89 0 - 8.1-20.2 HD3 PRO 109 - HA PRO 409 far 0 100 0 - 9.5-74.8 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 2 out of 20 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 OK 40 92 90 49 4.8-6.2 3668/3.6=29, 3669/3.6=23 HG LEU 89 - HA PRO 109 far 11 89 13 - 5.4-10.2 QD LYS 80 - HA PRO 109 far 10 99 10 - 5.9-18.9 HG2 ARG 70 - HA PRO 409 far 2 100 3 - 4.4-65.3 HG2 ARG 70 - HA PRO 109 far 2 100 3 - 4.9-22.0 QB LEU 84 - HA PRO 409 far 2 99 3 - 5.6-50.3 QE MET 83 - HA PRO 409 far 0 71 0 - 6.6-40.4 QE MET 83 - HA PRO 109 far 0 71 0 - 6.8-16.9 QD LYS 80 - HA PRO 409 far 0 99 0 - 7.5-53.5 HG2 ARG 78 - HA PRO 409 far 0 83 0 - 8.1-73.5 HB2 LEU 62 - HA PRO 109 far 0 100 0 - 8.4-13.1 HG3 PRO 109 - HA PRO 409 far 0 100 0 - 8.5-72.9 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 8.7-14.8 HB2 ARG 108 - HA PRO 409 far 0 92 0 - 9.0-79.1 QB LEU 84 - HA PRO 109 far 0 99 0 - 9.0-13.4 HB2 LEU 62 - HA PRO 409 far 0 100 0 - 9.4-66.0 HG2 ARG 78 - HA PRO 109 far 0 83 0 - 10.0-24.6 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 7 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB ARG 66 - HA PRO 409 far 2 71 3 - 4.9-48.3 QB ARG 66 - HA PRO 109 far 0 71 0 - 6.4-13.9 HB2 LYS 80 - HA PRO 409 far 0 95 0 - 7.3-71.6 HB3 PRO 109 - HA PRO 409 far 0 100 0 - 7.5-74.2 HB2 LYS 80 - HA PRO 109 far 0 95 0 - 7.5-20.8 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 3 out of 17 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 + HA PRO 112 OK 95 99 100 96 4.6-4.8 567/3804=45...(12) HA LEU 62 + HA PRO 112 OK 59 71 88 94 4.0-12.7 4.0/3746=47, 4.0/3745=45...(13) HA ARG 66 - HA PRO 112 far 0 99 0 - 5.8-13.5 HA LEU 62 - HA PRO 412 far 0 71 0 - 6.5-56.6 HA2 GLY 110 - HA PRO 412 far 0 95 0 - 6.9-68.2 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 7.4-11.9 HD3 PRO 112 - HA PRO 412 far 0 100 0 - 7.5-61.1 HA GLU 81 - HA PRO 112 far 0 65 0 - 7.6-15.7 HA GLU 113 - HA PRO 412 far 0 99 0 - 7.6-61.7 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.7-8.2 HA GLU 81 - HA PRO 412 far 0 65 0 - 8.2-63.3 HA LYS 80 - HA PRO 112 far 0 90 0 - 8.3-17.0 HA ARG 66 - HA PRO 412 far 0 99 0 - 8.3-57.5 HD2 PRO 97 - HA PRO 112 far 0 96 0 - 8.9-12.5 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.3-12.1 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 112 - HA PRO 412 far 0 100 0 - 6.1-62.1 HA GLN 64 - HA PRO 112 far 0 95 0 - 9.1-15.5 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 9 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 93 - HA PRO 112 far 10 78 13 - 2.6-8.1 HB3 PRO 109 - HA PRO 112 far 4 78 5 - 5.2-6.7 HB3 GLU 113 - HA PRO 412 far 2 97 3 - 5.0-63.4 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.6-12.0 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 5.7-6.6 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.9-7.7 QB ALA 61 - HA PRO 412 far 0 92 0 - 7.4-27.9 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 8.7-59.1 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 7 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 5.8-59.4 HG LEU 84 - HA PRO 112 far 0 100 0 - 6.5-11.4 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 7.6-10.1 HG LEU 84 - HA PRO 412 far 0 100 0 - 8.5-61.0 HG LEU 87 - HA PRO 112 far 0 95 0 - 8.7-12.5 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.9-13.4 Violated in 16 structures by 0.01 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 14 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 5.7-47.4 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 5.9-8.5 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.4-9.8 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.9-7.8 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 7.0-9.8 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 7.1-9.4 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 7.3-13.0 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 7.7-57.7 QB PRO 75 - HB3 PRO 112 far 0 98 0 - 7.8-16.5 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 8.3-45.5 QB GLN 105 - HB3 PRO 112 far 0 100 0 - 9.7-14.4 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 9.7-15.7 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 10.0-35.8 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 2 out of 10 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 SER 111 + HB3 PRO 112 OK 84 93 90 100 5.0-6.8 3733/3.0=54, ~3734=37...(16) HA PHE 92 - HB3 PRO 112 far 5 95 5 - 4.5-6.9 HB3 SER 111 - HB3 PRO 412 far 0 93 0 - 5.5-62.3 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 5.9-10.4 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 5.9-9.4 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 7.2-13.8 HD2 PRO 75 - HB3 PRO 112 far 0 83 0 - 8.1-15.8 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 8.7-59.1 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 9.8-57.1 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 2 out of 12 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 SER 111 + HG2 PRO 112 OK 88 93 95 100 3.3-6.2 3733/2.3=67, ~3734=48...(14) HB3 SER 111 - HG2 PRO 412 far 5 93 5 - 3.4-63.9 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 5.9-14.1 HD2 PRO 75 - HG2 PRO 112 far 0 83 0 - 6.0-15.5 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 6.7-60.5 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 6.8-10.1 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.0-9.8 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 8.4-12.0 HB3 SER 79 - HG2 PRO 112 far 0 89 0 - 9.0-16.4 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 9.1-58.5 HA GLN 71 - HG2 PRO 112 far 0 100 0 - 9.8-17.0 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 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 5 100 5 - 4.0-59.6 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 6.2-17.7 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 6.6-54.8 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 3.83 A): 2 out of 13 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=98, 3746/3747=38...(10) HB3 SER 111 + HG3 PRO 112 OK 88 93 95 100 3.4-5.5 3733/2.3=59, ~3734=42...(14) HB3 SER 111 - HG3 PRO 412 far 5 93 5 - 4.4-62.8 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 5.8-59.4 HD2 PRO 75 - HG3 PRO 112 far 0 83 0 - 5.9-14.2 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 6.0-13.2 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 6.4-9.5 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.8-11.5 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 7.0-11.8 HA GLN 71 - HG3 PRO 112 far 0 100 0 - 9.1-18.4 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 9.1-57.4 HB3 SER 79 - HG3 PRO 112 far 0 89 0 - 9.3-15.8 HA GLN 82 - HG3 PRO 412 far 0 65 0 - 9.4-65.1 Violated in 1 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 103 - HA PRO 126 far 5 93 5 - 4.7-15.3 HB VAL 104 - HA PRO 126 far 0 90 0 - 6.3-17.9 QB ARG 123 - HA PRO 126 far 0 99 0 - 6.4-10.3 HB2 PRO 109 - HA PRO 126 far 0 98 0 - 9.5-21.1 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 125 + HA PRO 126 OK 26 98 78 35 4.7-6.2 ~1451=15, ~1453=9...(5) QB GLU 99 - HA PRO 126 far 0 78 0 - 5.7-15.1 QB GLN 105 - HA PRO 126 far 0 65 0 - 9.0-19.8 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 10 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 2 90 3 - 3.8-6.7 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 4.5-18.6 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-7.0 HG3 GLU 76 - HB2 PRO 109 far 0 59 0 - 6.8-26.8 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 7.5-15.7 HB VAL 88 - HB2 PRO 109 far 0 93 0 - 7.6-12.1 HB2 PRO 126 - HB2 PRO 109 far 0 98 0 - 9.1-21.3 HG3 GLU 76 - HB2 PRO 409 far 0 59 0 - 9.2-71.4 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 10.0-19.0 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 poor 18 90 20 - 3.9-7.7 HA VAL 104 - QG PRO 126 far 0 71 0 - 5.6-15.8 HD3 PRO 58 - QG PRO 126 far 0 99 0 - 8.7-16.3 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 16 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.8-7.8 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 5.6-9.3 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 5.7-9.4 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 6.6-16.2 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 6.8-9.1 HG3 GLU 67 - HB3 PRO 38 far 0 95 0 - 6.9-22.8 HG3 GLU 67 - HB3 PRO 338 far 0 95 0 - 7.5-37.8 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 7.9-65.2 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 8.0-63.3 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 8.2-49.2 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.5-10.9 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 9.0-10.5 HG3 GLU 67 - HB2 PRO 112 far 0 78 0 - 9.3-15.8 HG3 GLU 76 - HB2 PRO 112 far 0 71 0 - 9.9-22.9 HB2 GLN 64 - HB3 PRO 38 far 0 90 0 - 9.9-24.7 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 3 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.9-11.0 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 98 far 2 100 3 - 5.9-21.6 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.67: * HG3 PRO 98 + HA PRO 98 OK 67 100 100 67 3.9-4.0 3.8=62, 3403/3434=11 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.6-6.9 QB GLN 105 - HA PRO 98 far 0 99 0 - 6.8-8.7 Violated in 20 structures by 0.67 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.0-9.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.0-9.4 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.1-11.7 QB GLU 54 - HA PRO 98 far 0 60 0 - 9.7-21.1 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 8 structures by 0.05 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 7 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD3 PRO 97 far 9 95 10 - 4.4-16.0 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.4-5.9 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 5.9-9.2 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 7.2-58.6 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 7.7-10.3 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 8.9-20.2 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.2-2.4 3.8=100 HA GLU 54 - HA PRO 97 far 2 95 3 - 6.8-19.5 QA GLY 128 - HA PRO 97 far 0 83 0 - 7.0-22.5 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 4 out of 6 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 99 + HA PRO 97 OK 84 97 100 86 5.4-6.1 3.4/1190=74, ~1191=25...(4) HG3 GLN 101 + HA PRO 97 OK 81 87 95 99 4.0-7.0 1.8/3518=98, 4094/4.9=31...(4) HB2 GLN 101 + HA PRO 97 OK 65 78 95 87 4.0-6.8 3.0/3518=86, 3345/4.9=9 QB GLU 54 - HA PRO 97 poor 7 89 25 30 6.2-18.2 2.1/1119=21, ~3390=10 QB GLU 54 - HA PRO 397 far 0 89 0 - 9.2-44.4 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 4 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.3-4.6 2.3/3447=100...(7) HB3 PRO 58 - HA PRO 97 far 0 71 0 - 8.6-12.1 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 QG GLU 54 + HA PRO 97 OK 37 83 80 56 4.2-20.1 3380/3.6=27, 2188/3.6=18...(5) QG GLU 54 - HA PRO 397 far 0 83 0 - 7.1-43.4 HB VAL 119 - HA PRO 97 far 0 93 0 - 8.4-10.8 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 9.6-11.5 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 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 8.9-22.7 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): 2 out of 5 assignments used, quality = 0.99: * HD3 ARG 44 + HA ARG 44 OK 98 100 100 98 2.1-4.8 5.4=61, 1.8/1150=59...(12) HB2 CYS 69 + HA ARG 44 OK 40 99 90 44 2.8-9.4 1826/4.0=14, 1813/3.0=13...(7) HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.4-9.3 HD3 ARG 44 - HA ARG 344 far 0 100 0 - 7.5-47.2 HG2 MET 83 - HA ARG 44 far 0 95 0 - 8.9-22.6 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 1.9-5.4 5.4=98, 705/3.0=70...(9) HD2 ARG 44 - HA ARG 344 far 0 100 0 - 7.4-47.9 QD ARG 74 - HA ARG 44 far 0 96 0 - 7.8-16.7 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 8.9-16.4 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 9.2-15.6 Violated in 1 structures by 0.01 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 73 + HA ARG 44 OK 20 93 55 39 4.4-8.8 1821/4.0=12, 1801/5.4=10...(7) QD1 LEU 73 - HA ARG 344 far 0 93 0 - 8.3-24.3 HB3 ARG 44 - HA ARG 344 far 0 100 0 - 8.5-45.9 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 lone 8 95 50 16 3.6-7.8 2524/1843=16 HG3 ARG 78 - HA ARG 44 far 0 76 0 - 8.5-24.0 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 9.3-15.0 HB2 ARG 44 - HA ARG 344 far 0 100 0 - 9.4-44.6 HB3 LEU 68 - HA ARG 344 far 0 95 0 - 9.5-43.6 QB ALA 117 - HA ARG 44 far 0 83 0 - 9.8-20.0 HB3 ARG 78 - HA ARG 44 far 0 68 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.7 4.0=100 HG3 ARG 44 - HA ARG 344 far 0 100 0 - 8.7-46.4 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 4 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.7 4.0=100 QD2 LEU 65 - HA ARG 44 far 2 99 3 - 6.1-7.8 HG2 ARG 44 - HA ARG 344 far 0 100 0 - 8.9-45.4 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.8 52=100, 53/2.1=52...(9) HA GLN 71 - QG ARG 46 far 0 100 0 - 8.5-13.9 HA ARG 46 - QG ARG 346 far 0 100 0 - 8.9-21.0 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.1-30.0 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.39 A): 2 out of 9 assignments used, quality = 0.98: * HA ARG 46 + QD ARG 46 OK 97 100 100 97 1.9-4.1 52/2.1=63, 53=51...(8) HA ILE 100 + QD ARG 103 OK 41 53 95 81 1.9-4.8 3548/2.5=27, 3.0/1963=17...(14) QA GLY 127 - QD ARG 103 poor 18 90 20 - 3.8-12.9 QA GLY 106 - QD ARG 103 far 6 55 10 - 4.0-7.4 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.7-9.1 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.8-9.9 HA GLN 71 - QD ARG 46 far 0 100 0 - 7.6-13.2 HA ARG 46 - QD ARG 346 far 0 100 0 - 8.3-20.1 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.7-30.0 Violated in 1 structures by 0.00 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 1.9-3.8 1185=91, 744/3.0=50...(6) Violated in 6 structures by 0.01 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 11 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 87 - HA ARG 48 far 5 68 8 - 4.6-30.4 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 6.9-8.2 HG LEU 87 - HA ARG 348 far 0 68 0 - 7.2-48.5 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 7.8-12.9 HG LEU 86 - HA ARG 48 far 0 76 0 - 8.5-28.1 QB LEU 84 - HA ARG 48 far 0 65 0 - 8.7-22.1 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 9.4-29.0 HG LEU 86 - HA ARG 348 far 0 76 0 - 9.4-51.4 HB3 GLU 41 - HA ARG 348 far 0 95 0 - 9.7-41.8 QB LEU 84 - HA ARG 348 far 0 65 0 - 9.8-35.6 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 8 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-3.1 3.4=100 QB ALA 95 - HA ARG 48 poor 18 99 33 55 5.1-24.6 1719/1995=27...(3) QB ALA 95 - HA ARG 348 far 0 99 0 - 6.4-19.9 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.5-8.2 HG LEU 45 - HA ARG 48 far 0 100 0 - 6.9-8.8 QB ALA 43 - HA ARG 48 far 0 98 0 - 6.9-8.1 QB ALA 43 - HA ARG 348 far 0 98 0 - 8.1-18.6 QG ARG 66 - HA ARG 48 far 0 65 0 - 9.7-11.8 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 3 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.2-3.1 3.4=100 HD2 PRO 40 - QG ARG 48 far 0 97 0 - 7.4-15.2 HA GLU 81 - QG ARG 48 far 0 100 0 - 9.8-24.7 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 PRO 40 - QB ARG 48 far 0 97 0 - 6.8-13.3 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-3.8 1173=100, 3.0/744=53...(6) HD2 PRO 40 - QD ARG 48 far 0 97 0 - 6.6-15.7 HA GLU 81 - QD ARG 48 far 0 100 0 - 9.1-23.5 HD3 PRO 112 - QD ARG 348 far 0 63 0 - 9.7-35.9 Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 70 + HA ARG 70 OK 100 100 100 100 1.4-4.5 3.0/1193=58, 3.0/213=46...(16) HD3 PRO 75 + HA ARG 70 OK 90 93 98 99 2.8-5.0 2688=73, 1.8/2687=64...(14) HD3 ARG 108 - HA ARG 370 far 0 85 0 - 6.3-66.8 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 7.0-11.9 HD3 ARG 108 - HA ARG 70 far 0 85 0 - 8.3-26.3 HD2 ARG 44 - HA ARG 370 far 0 85 0 - 9.7-52.4 Violated in 1 structures by 0.01 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 3 assignments used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 3.1-4.1 2.5/2581=88, 4.1=74...(16) HD3 PRO 109 - HG2 ARG 70 far 0 63 0 - 6.2-22.9 HD3 PRO 109 - HG2 ARG 370 far 0 63 0 - 6.4-64.0 Violated in 13 structures by 0.08 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 15 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.1-4.1 1193=96, 2581/2.5=87...(16) QB LEU 84 + HA ARG 70 OK 35 97 45 80 2.9-16.2 2.5/2996=72, ~2573=16...(5) QE MET 83 - HA ARG 70 poor 17 60 65 43 2.7-14.9 1636/2996=22, 996/314=11...(7) QB LEU 84 - HA ARG 370 far 5 97 5 - 2.4-40.3 QE MET 83 - HA ARG 370 far 3 60 5 - 3.0-31.4 QD LYS 80 - HA ARG 70 far 0 100 0 - 5.5-12.8 HB2 ARG 108 - HA ARG 370 far 0 85 0 - 5.8-68.0 HB2 ARG 108 - HA ARG 70 far 0 85 0 - 6.6-24.6 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 7.3-12.9 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 7.4-19.4 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 7.5-59.2 HB2 LEU 62 - HA ARG 70 far 0 99 0 - 9.5-13.6 HG3 PRO 109 - HA ARG 370 far 0 100 0 - 9.7-61.6 QD LYS 80 - HA ARG 370 far 0 100 0 - 9.9-43.3 Violated in 11 structures by 0.06 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 6 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 70 - HA ARG 78 far 3 100 3 - 5.0-13.5 QG ARG 108 - HA ARG 378 far 0 100 0 - 6.1-57.1 QG ARG 108 - HA ARG 78 far 0 100 0 - 6.7-25.6 HB3 ARG 78 - HA ARG 378 far 0 100 0 - 9.1-70.2 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.6-3.9 3.8=100 ?HB3 LEU 73 - HA ARG 78 far 2 66 3 - 5.4-11.6 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.1-9.6 HG3 ARG 78 - HA ARG 378 far 0 100 0 - 8.7-70.2 Violated in 1 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 3.6-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.9-5.6 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 2 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 TRP 72 - HG LEU 386 far 0 90 0 - 6.4-53.2 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 6.8-10.0 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 8.7-25.9 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 6.0-9.1 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 7.1-12.4 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.4-9.5 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-3.7 4034=91, 1.8/1232=72...(14) HB ILE 100 + HA ARG 123 OK 33 99 58 57 3.6-7.5 3.2/3484=29, ~4039=10...(11) HB2 LEU 122 + HA ARG 123 OK 27 68 45 88 4.1-5.6 1884/2.9=24, ~1881=24...(16) HB3 ARG 124 - HA ARG 123 far 11 76 15 - 4.2-6.3 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 5.5-8.8 Violated in 3 structures by 0.01 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-3.3 4033=80, 1.8/4034=66...(15) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 6.3-9.4 Violated in 1 structures by 0.00 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 3.6-4.3 1232/2.5=77, 4034/2.5=74...(15) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.5-7.2 HA ALA 61 - QD ARG 123 far 0 97 0 - 9.5-12.7 Violated in 18 structures by 0.13 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 6.1-6.9 HB ILE 100 - HA ARG 124 far 0 90 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.5-4.3 574=94, 573/2.1=92...(7) Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.7-4.2 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 1.9-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 5 assignments used, quality = 0.92: * QG ARG 74 + HA ARG 74 OK 92 100 100 92 2.0-3.2 3.4=78, 2.1/2653=40...(7) ?HB3 LEU 73 - HA ARG 74 lone 3 50 88 6 3.8-5.1 997/3.0=5 QG ARG 66 - HA ARG 74 far 2 100 3 - 4.3-11.2 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.6-14.7 QB ALA 43 - HA ARG 374 far 0 76 0 - 9.2-24.0 Violated in 3 structures by 0.02 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 10 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-3.3 3.3=100 QE MET 83 - QD ARG 74 poor 18 73 25 - 1.9-16.1 HG LEU 84 - QD ARG 74 far 4 81 5 - 3.3-17.0 HG2 ARG 78 - QD ARG 74 far 2 60 3 - 4.5-12.5 QE MET 83 - QD ARG 374 far 0 73 0 - 5.5-16.1 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 6.7-23.5 HG LEU 86 - QD ARG 374 far 0 99 0 - 7.4-39.5 HG LEU 87 - QD ARG 74 far 0 97 0 - 7.4-22.1 HG3 PRO 112 - QD ARG 74 far 0 73 0 - 8.3-16.3 HG LEU 86 - QD ARG 74 far 0 99 0 - 8.4-19.3 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.93: * HB2 ARG 74 + QD ARG 74 OK 93 100 100 93 1.9-3.2 3.3=83, 3.0/2653=33...(5) HB3 GLU 81 - QD ARG 74 far 2 87 3 - 4.1-16.5 HB2 LEU 93 - QD ARG 374 far 0 98 0 - 8.9-38.8 HG LEU 118 - QD ARG 74 far 0 95 0 - 9.0-24.8 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.2-14.3 Violated in 5 structures by 0.03 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-4.5 3636=91, 1.8/3635=83...(6) HD3 ARG 108 - HA GLN 107 far 8 61 13 - 3.7-8.1 HD3 ARG 70 - HA ARG 408 far 4 85 5 - 4.2-63.5 HD3 ARG 70 - HA GLN 407 far 0 45 0 - 5.8-65.5 HD3 ARG 70 - HA GLN 107 far 0 45 0 - 7.6-28.6 HD3 ARG 70 - HA ARG 108 far 0 85 0 - 7.9-24.6 Violated in 5 structures by 0.05 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 1.8-4.3 3635=100, 1.8/1273=88...(6) HD2 ARG 108 - HA GLN 107 poor 17 61 28 - 4.1-8.1 QD ARG 103 - HA GLN 107 far 1 33 3 - 5.8-10.0 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.2-8.2 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 8.1-11.4 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.8-12.3 Violated in 1 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 2 out of 10 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 OK 32 61 80 65 4.0-5.7 3647=29, 1.8/3648=24...(7) HG LEU 89 - HA ARG 108 far 10 78 13 - 2.7-12.5 HB2 ARG 78 - HA ARG 408 far 0 99 0 - 6.5-73.1 QB GLN 91 - HA ALA 61 far 0 46 0 - 6.7-16.8 HG LEU 89 - HA GLN 107 far 0 41 0 - 7.3-15.2 QB GLN 91 - HA ALA 361 far 0 46 0 - 7.9-31.1 HB2 ARG 78 - HA ARG 108 far 0 99 0 - 9.4-26.0 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 3 out of 27 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 74 92 100 80 4.1-4.8 ~501=28, ~3706=25...(8) HB2 ARG 108 + HA GLN 107 OK 29 61 80 60 3.9-5.8 3648=24, 1.8/3647=22...(7) QD LYS 80 - HA ARG 108 far 12 78 15 - 3.3-21.1 HB3 GLU 53 - HA ALA 61 far 1 42 3 - 4.8-8.8 HG2 ARG 70 - HA ARG 408 far 0 85 0 - 5.5-66.0 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.6-6.6 HG2 ARG 78 - HA ARG 408 far 0 100 0 - 5.7-73.7 HG2 ARG 70 - HA ARG 108 far 0 85 0 - 5.8-23.9 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.1-8.2 HG2 ARG 70 - HA GLN 407 far 0 45 0 - 6.7-68.0 HG2 ARG 70 - HA GLN 107 far 0 45 0 - 6.7-27.7 QE MET 83 - HA ARG 408 far 0 97 0 - 6.9-40.9 QD LYS 80 - HA ARG 408 far 0 78 0 - 7.0-53.8 QD LYS 80 - HA GLN 107 far 0 41 0 - 7.0-24.4 QE MET 83 - HA ARG 108 far 0 97 0 - 7.5-18.5 HB2 LEU 86 - HA ARG 108 far 0 100 0 - 7.6-17.9 QB LEU 84 - HA ARG 408 far 0 99 0 - 7.7-50.3 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 7.7-10.5 HG2 ARG 78 - HA ARG 108 far 0 100 0 - 8.5-27.2 HG2 ARG 78 - HA GLN 407 far 0 60 0 - 9.2-75.9 QE MET 83 - HA GLN 407 far 0 56 0 - 9.4-42.4 QB LEU 84 - HA ARG 108 far 0 99 0 - 9.5-15.9 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.6-13.4 QB LEU 84 - HA ALA 61 far 0 71 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 2 out of 21 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.0 3.4=100 QB ALA 63 + HA ALA 61 OK 26 53 63 77 4.6-5.2 3901/2329=24, 934/207=22...(8) QG ARG 108 - HA GLN 107 far 9 61 15 - 3.6-6.1 HG3 ARG 70 - HA ARG 408 far 0 100 0 - 5.3-66.3 HG3 ARG 70 - HA ARG 108 far 0 100 0 - 5.8-24.8 HG3 ARG 70 - HA GLN 407 far 0 61 0 - 7.0-68.3 HG3 ARG 70 - HA GLN 107 far 0 61 0 - 7.0-27.5 QB ALA 117 - HA GLN 107 far 0 59 0 - 7.2-11.1 HB3 ARG 78 - HA ARG 408 far 0 100 0 - 7.3-72.3 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 7.4-11.1 QB ALA 117 - HA ALA 61 far 0 73 0 - 7.7-12.5 QB ALA 117 - HA ARG 108 far 0 99 0 - 7.7-10.0 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 8.0-16.2 HB2 LEU 96 - HA ALA 361 far 0 62 0 - 9.0-49.5 HB3 ARG 78 - HA ARG 108 far 0 100 0 - 9.1-25.2 QB ALA 117 - HA GLN 407 far 0 59 0 - 9.4-47.7 QB ALA 117 - HA ARG 408 far 0 99 0 - 9.4-45.5 QB ALA 117 - HA ALA 361 far 0 73 0 - 9.6-32.4 QB ALA 63 - HA GLN 107 far 0 42 0 - 9.8-19.4 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 16 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 QD LYS 80 - QG ARG 108 far 8 78 10 - 2.9-20.8 HG2 ARG 78 - QG ARG 408 far 5 100 5 - 4.1-56.2 HG2 ARG 70 - QG ARG 108 far 0 85 0 - 5.0-23.3 HG2 ARG 70 - QG ARG 408 far 0 85 0 - 5.3-49.3 QE MET 83 - QG ARG 408 far 0 97 0 - 5.3-27.2 HB2 LEU 86 - QG ARG 108 far 0 100 0 - 5.3-17.4 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.4-6.9 HG2 ARG 78 - QG ARG 108 far 0 100 0 - 6.1-25.7 QD LYS 80 - QG ARG 408 far 0 78 0 - 6.3-38.2 QE MET 83 - QG ARG 108 far 0 97 0 - 6.4-17.7 QB LEU 84 - QG ARG 408 far 0 99 0 - 7.8-35.1 HB2 LEU 62 - QG ARG 408 far 0 97 0 - 8.2-49.1 QB LEU 84 - QG ARG 108 far 0 99 0 - 8.9-16.0 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 6 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 4 78 5 - 4.3-12.9 HB2 ARG 78 - QG ARG 408 far 0 99 0 - 5.2-55.6 HB2 ARG 78 - QG ARG 108 far 0 99 0 - 6.6-24.5 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 2 out of 17 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.5-5.3 1292=98, 3.0/2439=76...(15) HA LEU 62 + HD3 ARG 66 OK 40 85 70 68 1.9-7.3 211/2439=30, 2417/2.5=24...(6) HD3 PRO 112 - HD3 ARG 66 poor 11 99 40 26 4.9-10.3 185/3.3=12, 2417/2.5=9 HA GLU 113 - HD3 ARG 366 far 10 100 10 - 5.4-60.0 HA GLU 113 - HD3 ARG 66 lone 4 100 48 8 4.2-9.1 1290/1.8=5, 1292=2 HA2 GLY 110 - HD2 ARG 378 far 3 53 5 - 4.7-74.1 HA2 GLY 110 - HD2 ARG 78 far 3 53 5 - 5.0-21.0 HD3 PRO 112 - HD3 ARG 366 far 2 99 3 - 6.6-59.5 HA LYS 80 - HD3 ARG 66 far 2 97 3 - 6.5-17.8 HD3 PRO 112 - HD2 ARG 78 far 2 69 3 - 6.1-17.3 HA LYS 80 - HD2 ARG 78 far 2 66 3 - 6.5-9.7 HD3 PRO 112 - HD2 ARG 378 far 0 69 0 - 6.7-67.0 HA LYS 80 - HD2 ARG 378 far 0 66 0 - 7.2-69.9 HA2 GLY 110 - HD3 ARG 366 far 0 85 0 - 8.0-66.7 HA2 GLY 110 - HD3 ARG 66 far 0 85 0 - 8.9-15.0 HA ARG 66 - HD2 ARG 378 far 0 71 0 - 9.3-63.2 HA ARG 66 - HD2 ARG 78 far 0 71 0 - 9.3-16.7 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 18 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.7-4.9 5.4=93, 1292/1.8=85...(15) HA LEU 62 + HD2 ARG 66 OK 46 85 73 75 2.6-7.8 211/940=31, 2417/2.5=25...(8) HD3 PRO 112 - HD2 ARG 66 poor 14 99 50 27 4.3-10.6 185/3.3=13, 2417/2.5=10...(4) HA GLU 113 - HD2 ARG 66 poor 11 100 48 23 3.8-8.8 3837/2277=15...(3) HA LYS 80 - HD2 ARG 66 far 10 97 10 - 5.3-17.1 HA2 GLY 110 - HD2 ARG 378 far 3 51 5 - 4.7-74.1 HA2 GLY 110 - HD2 ARG 78 far 3 51 5 - 5.0-21.0 HA GLU 113 - HD2 ARG 366 far 2 100 3 - 5.7-58.3 HD3 PRO 112 - HD2 ARG 78 far 2 66 3 - 6.1-17.3 HD3 PRO 112 - HD2 ARG 378 far 2 66 3 - 6.7-67.0 HA LYS 80 - HD2 ARG 78 far 2 63 3 - 6.5-9.7 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 6.9-57.8 HA2 GLY 110 - HD2 ARG 366 far 0 85 0 - 7.0-65.0 HA LYS 80 - HD2 ARG 378 far 0 63 0 - 7.2-69.9 HA2 GLY 110 - HD2 ARG 66 far 0 85 0 - 8.7-13.6 HA ARG 66 - HD2 ARG 378 far 0 68 0 - 9.3-63.2 HA ARG 66 - HD2 ARG 78 far 0 68 0 - 9.3-16.7 HA VAL 104 - HD2 ARG 66 far 0 100 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 1 out of 9 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.5-5.3 5.4=80, 2439/3.0=72...(15) HD3 ARG 66 - HA GLU 413 far 6 58 10 - 5.4-60.0 HB3 PHE 92 - HA ARG 66 far 5 95 5 - 5.5-15.5 HB3 PHE 92 - HA ARG 366 far 2 95 3 - 6.4-54.0 HD3 ARG 66 - HA GLU 113 lone 2 58 40 9 4.2-9.1 1.8/1290=5, 1289=2 HB3 PHE 92 - HA GLU 113 far 1 50 3 - 5.6-8.7 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 6.8-8.8 HD2 ARG 78 - HA ARG 366 far 0 71 0 - 9.3-63.2 HD2 ARG 78 - HA ARG 66 far 0 71 0 - 9.3-16.7 Violated in 8 structures by 0.06 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.1-3.8 4.2=100 HB VAL 77 - HA GLU 41 far 0 100 0 - 7.5-26.8 HB2 MET 83 - HA GLU 41 far 0 68 0 - 8.7-25.4 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.59 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-4.2 2203=100, 1.8/2204=72...(13) HG2 GLU 113 - HA GLN 59 poor 18 90 30 65 4.3-8.2 3832/2196=26...(6) HG2 GLU 113 - HA GLN 359 far 5 90 5 - 4.1-58.9 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 8.0-13.7 HG3 GLN 59 - HA GLN 359 far 0 100 0 - 9.6-60.0 Violated in 9 structures by 0.10 A. Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A): 2 out of 13 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.4-3.0 3.0=99 QB ARG 70 + HA GLU 67 OK 44 57 100 78 1.8-3.2 3.3/2593=27, 989/196=24...(7) QG PRO 75 - HA GLU 67 far 2 74 3 - 4.2-10.2 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 5.3-18.3 QB GLU 54 - HA GLU 360 far 0 95 0 - 7.3-36.4 QB GLU 76 - HA GLU 67 far 0 81 0 - 7.8-14.8 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 8.0-14.1 HB2 PRO 109 - HA GLU 367 far 0 81 0 - 8.4-60.3 HB2 PRO 109 - HA GLU 67 far 0 81 0 - 8.5-19.0 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 8.7-13.0 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 9.0-57.0 QB GLU 54 - HA GLU 60 far 0 95 0 - 9.5-11.1 QB GLN 82 - HA GLU 67 far 0 89 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.8-3.8 1.8/2227=69, 2226=50...(17) HG2 GLU 67 + HA GLU 67 OK 67 70 100 96 3.4-3.9 3.9=59, 1.8/191=51...(7) HG2 GLU 67 - HA GLU 60 far 0 83 0 - 7.4-10.9 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 7.8-21.3 HB2 LEU 87 - HA GLU 367 far 0 54 0 - 9.7-51.1 Violated in 8 structures by 0.03 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.9-4.2 1339=100, 159/1.8=66...(18) HA ALA 63 - HG3 GLN 64 far 8 85 10 - 4.7-6.8 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 5.2-8.2 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 5.9-9.1 HD2 PRO 112 - HG3 GLN 64 far 0 95 0 - 9.8-16.8 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.9-12.5 Violated in 15 structures by 0.41 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 2 out of 7 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.0-3.9 159=100, 1339/1.8=80...(22) HA ALA 63 + HG2 GLN 64 OK 48 85 60 94 4.7-5.8 2.1/2326=53, 3.6/907=50...(9) HA TYR 52 - HG2 GLN 64 far 0 85 0 - 5.3-8.0 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 7.0-9.2 HD2 PRO 112 - HG2 GLN 64 far 0 95 0 - 9.5-16.8 HD2 PRO 58 - HG2 GLN 364 far 0 60 0 - 9.7-50.9 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.7-11.2 Violated in 4 structures by 0.04 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.35 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-4.2 1336=97, 1.8/159=65...(18) HG3 GLN 64 - HA TYR 52 far 0 71 0 - 5.2-8.2 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 6.8-15.2 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 7.8-13.2 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.8-10.6 HG2 GLU 113 - HA GLN 364 far 0 89 0 - 9.2-52.7 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 9.5-12.1 Violated in 15 structures by 0.43 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 13 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-2.8 3.0=84, 2335/1339=40...(19) QB GLU 67 + HA GLN 64 OK 61 85 98 74 1.8-3.3 2466=30, 2.5/2454=26...(9) QG GLU 53 + HA TYR 52 OK 39 63 98 62 3.4-3.7 2084=24, 801/3.5=23...(7) HB2 LEU 68 - HA GLN 64 far 4 78 5 - 4.0-7.9 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 5.6-8.9 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 6.4-9.4 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.5-9.5 QB GLU 114 - HA GLN 364 far 0 65 0 - 7.7-41.5 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.2-10.8 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.6-10.1 HB2 LEU 68 - HA TYR 52 far 0 48 0 - 9.6-12.9 QB GLU 67 - HA TYR 52 far 0 53 0 - 9.8-12.4 HB2 LEU 118 - HA GLN 64 far 0 83 0 - 9.8-20.9 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 5 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 5.7-8.4 HG2 PRO 58 - HG2 GLN 364 far 0 78 0 - 9.3-51.7 HB VAL 119 - HG2 GLN 64 far 0 95 0 - 9.6-13.6 QG GLU 54 - HG2 GLN 64 far 0 85 0 - 9.9-12.6 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 6 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 5 92 5 - 4.1-6.5 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.7-6.5 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.4-9.5 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.5-7.9 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 8.6-41.3 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 8 assignments used, quality = 0.98: * HG3 GLN 71 + HA GLN 71 OK 95 100 100 95 2.5-3.9 1.8/1355=57, 1354=47...(7) QG GLN 82 + HA GLN 82 OK 50 59 100 86 2.1-3.0 3.5=73, 1056/2.9=43...(4) QG GLN 82 - HA GLN 382 far 3 59 5 - 3.6-55.4 QB GLU 90 - HA GLN 382 far 2 40 5 - 4.3-47.5 QG GLN 107 - HA GLN 71 far 0 97 0 - 6.4-26.7 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 7.8-17.7 QB GLU 90 - HA GLN 82 far 0 40 0 - 8.4-11.2 QG GLN 107 - HA GLN 371 far 0 97 0 - 9.3-45.4 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 15 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.5-3.9 1348=66, 1355/1.8=61...(8) HA GLN 82 + QG GLN 82 OK 63 67 100 93 2.1-3.0 3.5=81, 2.9/1056=46...(6) HB3 SER 79 + QG GLN 82 OK 26 86 90 34 1.9-7.0 326/2934=31, 346/1052=5 HB3 SER 111 - QG GLN 82 far 5 91 5 - 3.4-12.0 HA GLN 82 - QG GLN 382 far 3 67 5 - 3.6-55.4 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 5.2-12.0 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 5.7-10.0 HB3 SER 79 - QG GLN 382 far 0 86 0 - 6.3-57.2 HA PRO 112 - QG GLN 82 far 0 100 0 - 7.5-14.1 QA GLY 121 - HG3 GLN 71 far 0 100 0 - 7.5-25.8 HA GLN 91 - QG GLN 382 far 0 98 0 - 7.8-46.1 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 8.0-13.7 QA GLY 127 - HG3 GLN 71 far 0 97 0 - 8.9-34.3 HB3 SER 111 - QG GLN 382 far 0 91 0 - 9.4-52.8 HA GLN 105 - QG GLN 382 far 0 99 0 - 9.9-54.5 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.5-3.8 221=99, 2.9/271=58...(9) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 6.0-10.4 QA GLY 121 - HG2 GLN 71 far 0 100 0 - 7.9-25.7 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.9-12.5 QA GLY 127 - HG2 GLN 71 far 0 97 0 - 9.6-33.6 Violated in 10 structures by 0.05 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 8 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 9 60 15 - 3.3-6.1 HB2 PRO 38 - HG2 GLU 67 far 0 95 0 - 7.3-23.9 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 7.7-15.7 HB2 PRO 38 - HG2 GLU 367 far 0 95 0 - 8.6-37.0 HG3 GLU 114 - HG2 GLU 367 far 0 90 0 - 8.6-58.1 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 9.2-52.4 HB VAL 119 - HG2 GLU 67 far 0 90 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 2 out of 8 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLN 64 + HG2 GLU 67 OK 26 85 48 64 3.0-6.1 3.0/2454=23, ~2453=15...(12) QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.6-7.4 QB GLU 114 - HG2 GLU 367 far 0 99 0 - 7.1-41.2 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 7.2-13.1 HB2 LEU 118 - HG2 GLU 67 far 0 100 0 - 8.1-22.9 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 8.6-15.8 HG3 MET 83 - HG2 GLU 67 far 0 63 0 - 9.7-22.8 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.4-3.9 3.9=100 HA ALA 117 - HG2 GLU 67 far 0 60 0 - 6.0-20.0 HA LEU 118 - HG2 GLU 67 far 0 83 0 - 6.4-23.0 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 7.4-10.9 Violated in 2 structures by 0.02 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.8-3.8 3.9=100 HA LEU 118 - HG3 GLU 67 far 2 83 3 - 5.3-24.5 HA ALA 117 - HG3 GLU 67 far 0 60 0 - 5.7-21.4 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 7.0-12.4 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 16 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.3-3.0 3.0=94, 1323/1.8=44...(20) HA2 GLY 57 - HB2 GLU 60 poor 13 97 40 35 3.0-7.1 ~824=11, 2.9/823=9...(5) HA LEU 118 - QB GLU 67 far 4 83 5 - 3.9-20.4 HA ALA 117 - QB GLU 67 far 3 60 5 - 3.6-17.4 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 5.2-7.7 HA GLU 60 - QB GLU 67 far 0 97 0 - 6.1-9.2 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.6-8.0 HA ALA 117 - HB3 GLN 64 far 0 34 0 - 7.5-17.4 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 7.6-13.0 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.8-10.0 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 7.8-56.2 HA LEU 118 - QB GLU 367 far 0 83 0 - 8.9-43.2 HA GLU 76 - QB GLU 67 far 0 85 0 - 9.2-14.7 HA ALA 117 - QB GLU 367 far 0 60 0 - 9.4-41.2 HA LEU 118 - HB3 GLN 64 far 0 49 0 - 9.5-20.4 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.1-3.6 2907=95, 1.8/2906=54...(16) HB2 MET 83 - HA GLU 81 far 10 100 10 - 4.8-6.9 HB2 MET 83 - HA GLU 381 far 0 100 0 - 5.4-64.9 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 6.2-16.8 HB VAL 77 - HA GLU 81 far 0 60 0 - 6.9-14.2 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 9.5-68.9 Violated in 10 structures by 0.06 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.46: HB2 PHE 92 + HA LEU 89 OK 46 56 100 83 2.3-3.9 4.0/2935=38, 2.7/3192=32...(7) HD3 ARG 108 - HA GLN 371 far 1 43 3 - 5.0-63.0 HA CYS 69 - HA GLN 71 far 0 56 0 - 5.9-6.9 HD3 ARG 108 - HA GLN 71 far 0 43 0 - 6.9-31.1 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 8.0-16.4 HD3 ARG 108 - HA GLN 82 far 0 83 0 - 8.0-20.0 HA CYS 69 - HA GLN 82 far 0 98 0 - 9.6-22.9 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.0-3.4 325=90, 326/1.8=83...(8) HA GLU 85 - HG3 GLU 385 far 3 100 3 - 4.6-66.8 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 6.4-11.6 HA GLU 114 - HG3 GLU 385 far 0 93 0 - 8.7-70.5 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.2-3.6 326=100, 325/1.8=72...(6) HA GLU 85 - HG2 GLU 81 far 7 65 10 - 4.0-11.1 HA GLU 85 - HG2 GLU 385 far 5 100 5 - 4.0-67.2 HA GLU 85 - HG2 GLU 381 far 2 65 3 - 3.7-69.0 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 5.9-20.3 HA GLU 114 - HG2 GLU 81 far 0 56 0 - 6.8-18.4 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 7.7-12.8 HA GLU 114 - HG2 GLU 385 far 0 93 0 - 8.1-70.5 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 9.4-14.6 Violated in 3 structures by 0.01 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 44 - HG2 GLN 91 far 3 65 5 - 4.7-31.2 Violated in 19 structures by 5.42 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.6-3.8 3.8=100 HA PHE 92 + HG2 GLN 91 OK 68 76 100 89 3.1-5.8 3230/3213=44...(6) HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.2-33.2 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 7.6-10.1 HA ARG 46 - HG2 GLN 391 far 0 97 0 - 8.2-38.8 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 5 100 5 - 6.4-26.9 HB2 HIS 51 - HG3 GLN 391 far 0 100 0 - 9.9-41.6 Violated in 20 structures by 3.41 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.8-3.9 3.8=100 HA PHE 92 + HG3 GLN 91 OK 68 76 100 89 3.1-6.2 3229/3216=46...(5) HA PRO 112 - HG3 GLN 91 far 0 97 0 - 7.5-9.9 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 8.0-33.0 HA ARG 46 - HG3 GLN 391 far 0 97 0 - 8.1-39.3 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: HB3 HIS 51 - HA GLN 91 far 7 90 8 - 6.9-28.8 HB3 CYS 49 - HA GLN 391 far 0 99 0 - 7.8-41.1 HB3 HIS 51 - HA GLN 391 far 0 90 0 - 8.1-43.5 HB3 CYS 49 - HA GLN 91 far 0 99 0 - 8.4-32.3 Violated in 20 structures by 2.87 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.6-3.3 416=97, 2.9/1192=29...(9) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.9-6.1 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.4-8.1 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 9.4-14.0 Violated in 1 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASP 120 - HA GLN 101 far 0 78 0 - 9.8-12.2 Violated in 20 structures by 5.72 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): 2 out of 17 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-3.3 460=100, 2.9/1215=40...(13) QA GLY 106 + QG GLN 105 OK 23 78 43 69 2.8-5.3 4.6/460=32, 461/2.1=25...(7) HA GLN 105 - HG2 GLN 101 far 2 68 3 - 4.6-8.6 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 6.5-10.3 HD2 PRO 75 - QG GLN 405 far 0 68 0 - 6.6-47.7 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 6.8-10.3 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 7.2-13.5 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.6-14.0 HA PRO 112 - QG GLN 105 far 0 99 0 - 7.7-12.8 QA GLY 127 - QG GLN 105 far 0 99 0 - 8.1-17.7 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 8.2-11.2 HA PHE 92 - QG GLN 105 far 0 85 0 - 8.4-12.6 HB3 SER 79 - QG GLN 405 far 0 76 0 - 8.4-56.1 HB3 SER 111 - QG GLN 105 far 0 83 0 - 9.6-14.2 HA GLN 71 - QG GLN 405 far 0 100 0 - 9.6-42.5 HA GLN 82 - QG GLN 405 far 0 81 0 - 9.7-53.6 QA GLY 121 - QG GLN 105 far 0 100 0 - 9.9-12.9 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 5 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.5 3.5=98, 3.0/1232=53...(6) HA ARG 108 - QG GLN 107 far 12 96 13 - 4.1-6.4 HA LEU 122 - QG GLN 107 far 2 89 3 - 4.8-11.1 HA ARG 123 - QG GLN 107 far 0 100 0 - 8.3-14.0 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.9-12.4 Violated in 1 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.2-3.8 492=99, 1431/1.8=82...(16) HD3 PRO 112 - HG2 GLU 113 poor 17 99 28 62 4.5-7.9 ~3771=29, 547/1266=22...(6) HA LEU 62 - HG2 GLU 113 far 11 89 13 - 4.3-10.3 HA GLU 113 - HG2 GLU 413 far 10 100 10 - 3.7-62.5 HA LEU 62 - HG2 GLU 413 far 7 89 8 - 4.4-56.6 HA2 GLY 110 - HG2 GLU 113 far 2 81 3 - 4.4-11.0 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 5.9-12.7 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 6.6-57.3 HD3 PRO 112 - HG2 GLU 413 far 0 99 0 - 6.7-61.3 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 6.9-68.4 HA LYS 80 - HG2 GLU 113 far 0 99 0 - 7.5-19.0 HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 9.5-58.1 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 9.7-12.9 Violated in 2 structures by 0.01 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.4-3.5 491=98, 492/1.8=62...(14) HA GLU 113 - HG3 GLU 413 far 8 100 8 - 3.4-62.9 HA2 GLY 110 - HG3 GLU 113 far 2 81 3 - 3.7-11.4 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 5.0-9.8 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 5.3-56.9 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.3-8.0 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 5.3-12.9 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 6.7-57.6 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 6.7-68.8 HD3 PRO 112 - HG3 GLU 413 far 0 99 0 - 7.2-61.6 HA LYS 80 - HG3 GLU 113 far 0 99 0 - 7.9-17.6 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 9.6-13.0 Violated in 8 structures by 0.07 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 2.4-3.0 3.0=100 HA GLU 113 - HB3 GLU 413 far 10 100 10 - 3.5-65.1 HA LYS 80 - HB2 ARG 74 far 7 72 10 - 4.2-14.1 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.2-6.6 HD3 PRO 112 - HB3 GLU 413 far 0 99 0 - 5.2-63.9 HA2 GLY 110 - HB3 GLU 81 far 0 32 0 - 5.5-17.2 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 5.5-66.0 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 5.6-7.4 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 5.8-59.2 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 6.0-13.8 HA2 GLY 110 - HB3 GLU 381 far 0 32 0 - 6.0-73.1 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 6.1-9.6 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 6.4-71.0 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 6.6-9.6 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 6.6-12.1 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 6.8-17.1 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 7.4-59.8 HA2 GLY 110 - HB2 ARG 374 far 0 54 0 - 7.8-65.4 HA2 GLY 110 - HB2 ARG 74 far 0 54 0 - 8.0-21.8 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 8.1-11.6 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 8.8-19.2 HD3 PRO 112 - HB2 ARG 74 far 0 72 0 - 9.2-16.4 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 9.4-68.4 HA LYS 80 - HB3 GLU 113 far 0 99 0 - 10.0-19.4 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 2.5-3.9 504=100, 502/1.8=77...(9) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 5.5-10.9 HA GLU 114 - HG2 GLU 414 far 0 100 0 - 6.3-72.3 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 7.2-62.4 HA ALA 63 - HG2 GLU 114 far 0 93 0 - 9.1-15.0 HA GLU 85 - HG2 GLU 414 far 0 93 0 - 9.3-68.3 Violated in 17 structures by 0.22 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.5-4.0 502=100, 504/1.8=76...(10) HA LEU 96 - QG GLU 54 poor 18 79 23 - 4.4-17.5 HD2 PRO 58 - QG GLU 354 far 5 99 5 - 4.0-41.4 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 5.2-9.1 HA LEU 96 - QG GLU 354 far 0 79 0 - 5.8-40.5 HA TYR 52 - QG GLU 54 far 0 92 0 - 5.9-7.8 HA GLU 114 - HG3 GLU 414 far 0 100 0 - 6.1-72.2 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 6.1-11.0 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 7.0-62.2 HA GLU 85 - HG3 GLU 414 far 0 93 0 - 8.2-68.7 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 8.5-15.8 HA LEU 68 - HG3 GLU 414 far 0 83 0 - 9.9-56.9 Violated in 4 structures by 0.06 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 2 out of 3 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HB2 PRO 126 + HA GLU 125 OK 98 99 100 99 4.8-5.6 3.0/4082=85, 3.0/4083=84...(10) QB GLN 107 - HA GLU 125 far 0 100 0 - 9.1-18.6 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 3 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 - 6.0-10.2 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 6.4-15.6 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-2.9 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.8-4.1 2.2/4082=100...(10) QB GLU 99 - HA GLU 125 far 0 95 0 - 7.9-13.2 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 4 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-2.9 3.0=100 HA ASP 120 - HB2 GLU 125 far 5 68 8 - 4.6-10.6 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 8.8-13.8 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HA ASP 120 - QG GLU 125 far 7 68 10 - 4.8-10.8 HA PRO 58 - QG GLU 125 far 0 81 0 - 9.5-18.4 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.3-2.4 3.0=100 HA THR 56 - HB3 GLU 53 far 2 83 3 - 5.0-7.6 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 7.9-9.2 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 8.1-11.6 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 9.9-53.5 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 8 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.5-2.6 3.0=100 HA GLU 67 + QB ARG 70 OK 51 64 100 79 1.8-3.2 2593/3.3=26, 2596/2.5=22...(8) HA THR 56 - HB2 GLU 53 far 2 83 3 - 4.0-6.6 HA ALA 117 - QB ARG 70 far 0 84 0 - 6.5-19.2 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.9-8.1 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 8.3-11.1 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 8.6-54.6 HA3 GLY 39 - QB ARG 70 far 0 62 0 - 9.5-21.2 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 8.3-12.5 HB ILE 100 - HA GLU 53 far 0 73 0 - 9.0-20.5 HB ILE 100 - HA ALA 117 far 0 70 0 - 9.1-11.5 HB ILE 100 - HA GLU 353 far 0 73 0 - 9.4-59.8 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.0-2.1 1521=95, 2.0/1522=30...(7) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.8-3.3 1530=83, 1521/3.0=81...(8) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-3.0 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 2 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 7.8-22.5 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.77: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 4.6-4.9 2.0/1476=92, ~1497=71...(9) HB3 PRO 38 + HB3 ASP 37 OK 35 99 35 100 6.1-6.9 2.9/1476=81, ~1497=58...(9) HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 7.8-12.5 QB PRO 75 - HB3 ASP 37 far 0 90 0 - 8.4-26.3 Violated in 2 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 - HB3 ASP 37 far 0 95 0 - 7.2-12.6 Violated in 20 structures by 5.31 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.84: HA ALA 117 + HB3 ASP 120 OK 84 97 90 95 4.3-5.2 1492/1.8=71, 3899=53...(5) HA2 GLY 57 - HB3 ASP 120 far 11 76 15 - 4.7-6.9 HA GLU 60 - HB3 ASP 120 far 5 99 5 - 3.3-10.8 HA GLU 67 - HB3 ASP 120 far 0 85 0 - 7.6-20.8 HA THR 56 - HB3 ASP 120 far 0 78 0 - 7.9-10.9 Violated in 20 structures by 1.19 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.91: HB VAL 119 + HB3 ASP 120 OK 75 81 98 96 3.9-4.8 2.1/1488=53...(7) HG2 PRO 58 + HB3 ASP 120 OK 63 96 95 69 2.0-6.0 1489/1.8=30, 1536=23...(5) HG3 GLU 67 - HB3 ASP 120 far 2 100 3 - 4.9-21.3 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 7.5-12.4 QG GLU 54 - HB3 ASP 420 far 0 92 0 - 7.5-42.9 HG3 GLU 113 - HB3 ASP 120 far 0 71 0 - 9.4-13.7 Violated in 1 structures by 0.02 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 - HB3 ASP 120 far 15 100 15 - 5.5-6.3 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 8.2-12.3 Violated in 20 structures by 1.64 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 3.0-4.5 1491/1.8=76, 806/1494=74...(7) QD2 LEU 68 - HB3 ASP 120 far 0 100 0 - 8.2-18.2 Violated in 0 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 2 out of 9 assignments used, quality = 0.95: HB VAL 119 + HB2 ASP 120 OK 87 90 100 96 4.0-5.0 3968/1496=51...(7) HG2 PRO 58 + HB2 ASP 120 OK 61 99 95 65 2.6-7.0 1486/1.8=34, 805/1496=21...(4) HG3 GLU 67 - HB2 ASP 120 far 0 100 0 - 6.2-21.6 HB2 GLN 64 - HB2 ASP 120 far 0 60 0 - 7.6-17.7 QG GLU 54 - HB2 ASP 420 far 0 97 0 - 8.1-42.7 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 8.5-11.0 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 8.6-12.5 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 8.9-12.7 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 9.6-12.7 Violated in 1 structures by 0.02 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 117 + HB2 ASP 120 OK 99 100 100 100 4.4-5.0 2.1/1492=88, ~1485=64...(5) HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 8.9-12.6 Violated in 19 structures by 0.29 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 100 3.3-4.9 1488/1.8=83, 1761/3.0=75...(7) QD2 LEU 68 - HB2 ASP 120 far 0 100 0 - 9.3-18.7 Violated in 2 structures by 0.01 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 117 + HB2 ASP 120 OK 95 97 100 98 2.9-3.8 1485/1.8=75, 3900=59...(5) HA GLU 60 - HB2 ASP 120 far 5 99 5 - 3.1-11.4 HA2 GLY 57 - HB2 ASP 120 far 0 76 0 - 6.3-7.9 HA GLU 67 - HB2 ASP 120 far 0 85 0 - 8.1-20.9 HA THR 56 - HB2 ASP 120 far 0 78 0 - 8.8-12.4 Violated in 1 structures by 0.01 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + HB3 ASP 120 OK 98 100 100 98 3.1-4.3 1495/1.8=74, 597/1494=63...(6) H GLY 128 - HB3 ASP 120 far 0 60 0 - 6.1-16.6 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.2-11.2 Violated in 20 structures by 0.38 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.96: H ASP 120 + HB3 ASP 120 OK 96 99 100 97 2.6-2.8 804/1.8=73, 4.1=49...(8) H ALA 55 - HB3 ASP 120 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.98: H GLY 121 + HB2 ASP 120 OK 98 100 100 98 2.9-3.2 1493/1.8=75, 597/1496=60...(6) H GLY 128 - HB2 ASP 120 far 3 60 5 - 5.0-16.6 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.6-10.1 H VAL 104 - HB2 ASP 120 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 98 2.2-2.4 1494/1.8=73, 804=65...(7) Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 1.9-2.4 1529=81, 1475/3.0=80...(8) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: HB3 PRO 38 + HB2 ASP 37 OK 99 99 100 100 5.3-5.7 2.9/1497=74, ~1476=49...(9) QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-3.9 2.0/1497=87, ~1476=61...(9) HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 6.9-11.4 QB PRO 75 - HB2 ASP 37 far 0 90 0 - 8.1-25.7 Violated in 0 structures by 0.00 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 1.9-3.7 1555=96, 1.8/1556=79...(12) Violated in 17 structures by 0.09 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.1-5.4 2.3/1556=97, 2.3/1501=95...(14) HB2 PRO 38 + HA2 GLY 39 OK 95 96 100 100 5.5-6.1 1.8/1503=76, 644/3.0=74...(10) HG3 GLU 76 - HA2 GLY 39 far 0 100 0 - 9.9-31.9 Violated in 15 structures by 0.13 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 3.9-4.8 1509/1.8=51, ~644=49...(10) HB2 GLU 41 - HA2 GLY 39 poor 8 68 55 21 4.3-6.8 4.5/580=21 QB PRO 75 - HA2 GLY 39 far 0 97 0 - 8.2-22.8 Violated in 10 structures by 0.05 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.94: QB ALA 42 + HA2 GLY 39 OK 94 100 98 96 2.5-5.0 1510/1.8=72, 646/3.0=57...(7) Violated in 3 structures by 0.08 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.2-3.2 3.7=84, 1.8/1506=71...(13) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 1.9-3.5 1554=98, 1501/1.8=74...(11) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-5.1 2.9/1505=91, 2.9/1506=91...(12) HB3 TRP 72 - HA3 GLY 39 far 13 87 15 - 5.4-18.4 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 6.7-11.8 HB3 TRP 72 - HA3 GLY 339 far 0 87 0 - 8.5-40.3 Violated in 3 structures by 0.01 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.1-5.4 2.3/1505=95, 2.3/1506=95...(13) HB2 PRO 38 + HA3 GLY 39 OK 85 100 85 100 5.4-6.4 644/3.0=76, ~1503=59...(10) HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 9.7-32.1 Violated in 2 structures by 0.01 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.99: HB3 PRO 38 + HA3 GLY 39 OK 99 100 100 99 3.7-5.4 1503/1.8=68, ~644=46...(10) HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.4-5.4 2.3/1505=89, 2.3/1506=89...(13) HB2 GLU 41 - HA3 GLY 39 far 10 57 18 - 4.2-7.6 QB PRO 75 - HA3 GLY 39 far 0 99 0 - 7.2-23.2 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.94: QB ALA 42 + HA3 GLY 39 OK 94 100 98 96 3.8-4.8 1504/1.8=83, 646/3.0=62...(4) Violated in 5 structures by 0.03 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.6-5.2 2.9/1556=96, 2.9/1501=94...(15) HB3 TRP 72 - HA2 GLY 39 far 2 87 3 - 6.5-18.4 HB3 TRP 72 - HA2 GLY 339 far 0 87 0 - 7.6-39.8 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 8.3-11.3 Violated in 17 structures by 0.05 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.89: QB ALA 42 + HB2 PRO 38 OK 89 99 95 95 4.0-5.9 1526/2.2=84, 646/644=45...(5) Violated in 14 structures by 0.39 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 68 - HB2 PRO 38 lone 7 97 45 15 4.6-16.4 1582/1585=15 QD2 LEU 68 - HB2 PRO 338 far 5 97 5 - 4.5-11.5 Violated in 19 structures by 3.88 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 1 out of 10 assignments used, quality = 0.97: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 - HB2 PRO 112 far 15 87 18 - 3.7-6.7 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 4.8-9.0 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 5.2-16.1 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.2-7.0 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 6.4-52.0 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.3-8.2 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 7.7-15.1 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 8.2-57.4 HA LEU 89 - HB2 PRO 412 far 0 87 0 - 10.0-59.9 Violated in 20 structures by 0.33 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-2.1 1475=100, 1522/2.0=32...(7) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 37 + QG PRO 38 OK 99 100 100 100 3.9-4.0 1475/2.0=95, 4.9/3=39...(10) HA ASP 37 - HG LEU 368 far 0 99 0 - 9.6-33.4 Violated in 20 structures by 0.21 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.6-11.3 HA PRO 38 - HG LEU 68 far 0 99 0 - 8.1-22.0 HA LEU 87 - HG LEU 68 far 0 61 0 - 8.5-26.9 HA PRO 38 - HG LEU 368 far 0 99 0 - 8.8-33.5 HA CYS 49 - QG PRO 338 far 0 99 0 - 9.5-19.8 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 6 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 poor 14 90 35 44 3.5-5.7 2485/2.1=34, 166/2.1=13...(4) QD PRO 38 - HG LEU 368 far 0 99 0 - 6.8-18.6 QD PRO 38 - HG LEU 68 far 0 99 0 - 7.4-21.2 HA LEU 65 - QG PRO 38 far 0 92 0 - 8.6-20.0 HA LEU 65 - QG PRO 338 far 0 92 0 - 9.2-23.9 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 9 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 - HG LEU 68 poor 19 97 38 52 2.2-6.2 2451/2.1=13, ~2457=13...(7) HB2 GLN 64 - HG LEU 68 poor 6 79 28 29 2.4-6.9 ~2499=10, ~2463=6...(5) HG3 GLU 67 - QG PRO 338 far 0 99 0 - 5.3-22.1 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 5.4-21.6 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 6.0-7.8 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 6.0-21.7 HB2 PRO 38 - HG LEU 368 far 0 99 0 - 6.5-34.6 HB2 GLN 64 - QG PRO 38 far 0 81 0 - 8.0-23.1 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.71: QB ALA 42 + QG PRO 38 OK 71 100 88 81 3.4-5.4 1517/2.2=55, 646/4.7=31...(5) QB ALA 42 - HG LEU 368 far 0 99 0 - 7.3-12.4 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.8-14.5 Violated in 16 structures by 0.85 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 13 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 5.6-17.2 HB3 LEU 68 - QG PRO 338 far 0 97 0 - 5.8-22.3 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.4-9.4 QB ALA 117 - HG LEU 68 far 0 99 0 - 6.9-17.9 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 6.9-12.3 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 7.1-11.6 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 7.4-22.4 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.9-11.3 HG3 ARG 70 - QG PRO 338 far 0 100 0 - 9.4-27.7 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 1 out of 18 assignments used, quality = 0.30: QB ALA 43 + QG PRO 38 OK 30 100 55 54 2.6-7.1 4.7/1526=37, ~1585=17...(4) QB ALA 43 - HG LEU 68 poor 18 99 23 81 4.4-11.9 1633/2.1=68, ~1582=38, ~800=5 HG LEU 45 - QG PRO 38 far 2 100 3 - 3.7-11.8 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.6-8.2 QB ALA 43 - HG LEU 368 far 0 99 0 - 6.2-16.3 QG ARG 48 - QG PRO 338 far 0 99 0 - 6.7-08.6 QB ALA 95 - HG LEU 68 far 0 99 0 - 7.1-20.3 QG ARG 74 - QG PRO 38 far 0 68 0 - 7.5-19.8 QG ARG 48 - HG LEU 68 far 0 98 0 - 7.9-10.8 HG LEU 45 - HG LEU 68 far 0 99 0 - 8.8-13.6 QG ARG 74 - QG PRO 338 far 0 68 0 - 8.9-12.7 QG ARG 66 - QG PRO 338 far 0 81 0 - 9.2-13.2 QG ARG 66 - QG PRO 38 far 0 81 0 - 9.3-20.2 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.5-12.2 QB ALA 95 - HG LEU 368 far 0 99 0 - 9.6-18.5 Violated in 12 structures by 1.22 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 1.9-2.4 1497=100, 3.0/1475=87...(8) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 6.4-18.5 HB3 TRP 72 - QD PRO 338 far 0 71 0 - 8.6-22.1 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 3 assignments used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.8-3.3 1476=91, 3.0/1475=87...(8) HD3 ARG 44 - QD PRO 38 far 0 89 0 - 8.7-14.2 HB2 CYS 69 - QD PRO 38 far 0 73 0 - 9.8-19.2 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 5 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 6.3-23.4 HG3 GLU 67 - QD PRO 338 far 0 99 0 - 6.4-20.2 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 7.4-8.8 HB2 GLN 64 - QD PRO 38 far 0 81 0 - 9.3-24.8 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 4 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 - 5.4-10.6 HG LEU 68 - QD PRO 338 far 0 99 0 - 6.8-18.6 HG LEU 68 - QD PRO 38 far 0 99 0 - 7.4-21.2 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-3.1 5.0=86, 644/2.9=74...(11) H CYS 69 - QD PRO 38 far 0 99 0 - 8.5-19.9 H CYS 69 - QD PRO 338 far 0 99 0 - 9.1-22.6 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 9 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB PRO 75 - QB PRO 40 far 11 76 15 - 3.3-16.6 QB GLN 71 - QB PRO 40 lone 4 60 48 14 2.7-14.5 1628/1629=13, 2322=1 QG GLU 90 - QB PRO 40 far 3 63 5 - 3.3-23.9 QB GLN 71 - QB PRO 340 far 3 60 5 - 4.8-13.6 QB GLN 105 - QB PRO 40 far 0 89 0 - 7.2-23.8 QG GLU 90 - QB PRO 340 far 0 63 0 - 7.5-20.8 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.3-15.4 QB GLU 85 - QB PRO 40 far 0 97 0 - 9.4-17.5 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 + HG2 PRO 58 OK 47 81 95 62 2.0-6.0 1.8/1489=23, 1486=22...(5) HB3 TRP 72 - HG2 PRO 40 far 11 73 15 - 3.6-16.8 HA ARG 44 - HG2 PRO 40 far 2 99 3 - 4.7-11.0 HB3 TRP 72 - HG2 PRO 340 far 0 73 0 - 6.9-44.2 HG2 GLN 64 - HG2 PRO 358 far 0 93 0 - 9.3-51.7 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 TRP 72 - HG3 PRO 40 poor 17 73 23 - 3.9-16.4 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 5.5-10.8 HB3 TRP 72 - HG3 PRO 340 far 0 73 0 - 7.5-43.9 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 6 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 5.5-29.8 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 5.9-7.7 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 6.7-23.0 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 9.4-10.1 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 9.9-46.8 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 6 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 4 83 5 - 2.0-57.7 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 5.6-9.0 QA GLY 128 - HG2 PRO 58 far 0 94 0 - 7.3-19.9 HD2 PRO 126 - HG2 PRO 58 far 0 61 0 - 8.8-16.3 HA ARG 48 - HG2 PRO 40 far 0 90 0 - 9.5-16.2 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 2.3-3.0 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 4 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 2.3-2.7 2.3=100 QA GLY 128 - HG3 PRO 98 far 2 61 3 - 3.3-23.8 HA ARG 48 - HG3 PRO 40 far 0 90 0 - 9.0-16.0 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 40 + HG3 PRO 40 OK 97 99 100 99 3.9-4.0 3.8=93, 1547/1.8=71...(4) Violated in 20 structures by 0.13 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-4.0 3.8=99, 1546/1.8=76...(5) Violated in 20 structures by 0.15 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 48 - HD3 PRO 40 far 0 90 0 - 9.4-16.6 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.27: HB2 ASP 37 + HD3 PRO 40 OK 27 76 70 50 4.8-7.0 642/641=50 HB3 TRP 72 - HD3 PRO 40 poor 9 99 30 30 4.0-17.5 ~230=14, ~227=10...(4) HB3 TRP 72 - HD3 PRO 340 far 0 99 0 - 6.6-42.3 Violated in 20 structures by 1.07 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 6.7-8.3 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 8.0-30.6 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 10 99 10 - 5.4-17.8 HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 5.9-7.1 QB TYR 52 - HD3 PRO 98 far 0 87 0 - 7.3-22.7 HB3 TRP 72 - HD2 PRO 340 far 0 99 0 - 7.8-41.8 QB TYR 52 - HD3 PRO 398 far 0 87 0 - 8.5-39.4 Violated in 20 structures by 1.51 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 11 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 + HD2 PRO 126 OK 34 48 98 73 1.9-4.5 4.5=37, 3.4/4083=26...(7) HG2 PRO 97 - HD3 PRO 98 poor 19 97 20 - 4.5-5.5 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 5.0-21.3 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 7.5-31.3 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.8-8.3 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 8.1-45.3 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 8.1-18.7 HG2 PRO 58 - HD2 PRO 126 far 0 58 0 - 8.8-16.3 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 9.6-16.7 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.5 1506=99, 1.8/1501=75...(11) HA GLU 76 - HD3 PRO 40 far 0 81 0 - 7.6-28.6 Violated in 0 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.7 1501=100, 1556/1.8=80...(12) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 5.9-8.3 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 6.7-9.6 HA LEU 68 - HD3 PRO 340 far 0 100 0 - 8.7-39.4 HA LEU 68 - HD3 PRO 40 far 0 100 0 - 9.2-19.5 HA GLU 90 - HD3 PRO 40 far 0 60 0 - 9.7-30.2 Violated in 16 structures by 0.05 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 99 100 100 100 2.3-2.8 3.7=65, 1.8/1557=63...(13) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.6-6.7 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.7-8.3 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 7.3-9.4 HD2 PRO 58 - HD2 PRO 126 far 0 46 0 - 8.7-17.9 HA LEU 68 - HD2 PRO 340 far 0 100 0 - 9.9-38.9 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 6 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.2-3.2 3.7=81, 1.8/1556=79...(13) HA GLU 76 - HD2 PRO 40 far 0 71 0 - 7.2-29.3 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 7.6-24.7 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 7.9-13.9 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 8.4-14.9 HA2 GLY 57 - HD2 PRO 126 far 0 71 0 - 9.2-19.2 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 5 assignments used, quality = 0.89: H GLU 41 + HD3 PRO 40 OK 89 92 100 97 2.7-3.8 1560/1.8=79, 1562/2.3=74...(5) H LEU 73 - HD3 PRO 340 far 0 93 0 - 7.1-45.0 H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.7-19.4 H ARG 70 - HD3 PRO 340 far 0 90 0 - 9.5-44.0 H ARG 70 - HD3 PRO 40 far 0 90 0 - 9.9-20.0 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.0-4.3 641=98, 3.0/1501=85...(13) H CYS 69 - HD3 PRO 40 far 0 100 0 - 9.8-17.5 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 7 assignments used, quality = 0.89: H GLU 41 + HD2 PRO 40 OK 89 92 100 97 2.6-3.8 1558/1.8=79, 1562/2.3=74...(4) H ARG 124 - HD2 PRO 126 poor 16 48 33 - 4.0-7.5 H GLY 121 - HD2 PRO 126 far 0 68 0 - 7.4-11.0 H VAL 104 - HD2 PRO 126 far 0 68 0 - 8.3-16.5 H LEU 73 - HD2 PRO 40 far 0 93 0 - 8.3-19.8 H LEU 73 - HD2 PRO 340 far 0 93 0 - 8.6-44.5 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.5-4.9 641/1.8=93, 4.8=92...(13) Violated in 1 structures by 0.01 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.97: H GLU 41 + HG3 PRO 40 OK 97 98 100 99 2.1-4.0 3.6/1546=71, 1558/2.3=70...(5) H LEU 73 - HG3 PRO 40 far 0 83 0 - 6.2-18.3 H LEU 73 - HG3 PRO 340 far 0 83 0 - 8.1-46.6 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.3-11.3 H ARG 70 - HG3 PRO 40 far 0 97 0 - 9.7-18.4 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 2 assignments used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 4 58 8 - 5.9-7.4 H GLY 127 - HG3 PRO 98 far 0 47 0 - 8.4-22.9 Violated in 20 structures by 2.29 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 2 out of 8 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 99 100 100 99 1.8-3.9 1562/1.8=73, 3.6/1547=66...(5) H GLY 121 + HG2 PRO 58 OK 79 99 93 86 4.5-9.2 1317=44, 597/805=32...(6) H LEU 73 - HG2 PRO 40 far 2 68 3 - 5.9-18.6 H GLY 128 - HG2 PRO 58 far 0 66 0 - 7.0-20.8 H LEU 73 - HG2 PRO 340 far 0 68 0 - 7.1-46.9 H ALA 115 - HG2 PRO 58 far 0 83 0 - 7.8-11.2 H VAL 104 - HG2 PRO 58 far 0 99 0 - 8.9-11.6 H ARG 70 - HG2 PRO 40 far 0 100 0 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.86: HD1 TRP 72 + QB PRO 40 OK 86 99 88 100 2.5-14.4 51/2.2=91, 222/2.2=83...(9) HD1 TRP 72 - QB PRO 340 far 5 99 5 - 2.1-32.0 H LEU 86 - QB PRO 40 far 0 99 0 - 8.8-22.7 HZ PHE 47 - QB PRO 40 far 0 100 0 - 9.7-12.3 Violated in 10 structures by 0.82 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 2.7-3.3 4.0=100 H ARG 70 - QB PRO 40 far 0 100 0 - 7.2-14.8 H ARG 70 - QB PRO 340 far 0 100 0 - 8.0-31.1 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 8 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.4-2.8 3.0=100 QB ARG 48 - HG3 GLU 41 far 2 95 3 - 5.0-11.0 HG LEU 87 - HG3 GLU 41 far 0 95 0 - 7.3-35.6 QE MET 83 - HG3 GLU 41 far 0 78 0 - 9.0-24.7 QB ARG 48 - HG3 GLU 341 far 0 95 0 - 9.3-24.0 HG LEU 87 - HG3 GLU 341 far 0 95 0 - 9.6-45.1 HB3 ARG 74 - HG3 GLU 41 far 0 100 0 - 9.7-24.8 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 10.0-32.6 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.1-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.6-4.0 4.2=100 HA LEU 87 - HG2 GLU 341 far 0 60 0 - 9.2-46.3 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 9.9-34.0 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.99: H ARG 46 + HA ALA 43 OK 98 100 100 98 2.7-5.2 664/1584=64, 127/3.6=47...(9) H ARG 46 + HA ALA 42 OK 69 95 93 79 3.6-6.2 669/1581=39, 665/1583=26...(6) H ARG 46 - HA ALA 343 far 5 100 5 - 3.9-36.2 H ARG 46 - HA ALA 342 far 0 95 0 - 6.9-35.3 Violated in 1 structures by 0.05 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 2.7-2.9 3.0=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 78 83 100 94 3.4-3.6 3.6=73, 698/2.1=59...(8) H ALA 42 - HA ALA 43 far 2 100 3 - 4.6-5.3 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 4.9-17.2 H ALA 43 - HA ALA 343 far 0 90 0 - 8.9-37.8 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.1-18.9 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 4 assignments used, quality = 0.96: H LEU 45 + HA ALA 43 OK 84 87 100 97 3.4-4.3 124/3.6=51, 680=47...(9) H LEU 45 + HA ALA 42 OK 72 79 100 91 3.1-4.1 688/1581=41, 680=40...(8) H LEU 45 - HA ALA 343 far 0 87 0 - 6.4-38.2 H LEU 45 - HA ALA 342 far 0 79 0 - 9.3-37.3 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 3 assignments used, quality = 0.90: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.4-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 63 66 100 96 3.7-4.9 121/3.6=64, 579/3.0=63...(8) H ARG 44 - HA ALA 343 far 0 73 0 - 7.5-39.9 Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 9 assignments used, quality = 0.91: QD ARG 46 + HA ALA 43 OK 77 84 95 96 2.0-7.9 2.9/1584=68, 694/3.0=43...(8) QD ARG 46 + HA ALA 42 OK 60 92 85 77 3.8-8.5 694/3.6=39, 1797/2.1=36...(5) QD ARG 46 - HA ALA 342 far 5 92 5 - 3.1-20.5 QD ARG 46 - HA ALA 343 far 4 84 5 - 3.5-19.5 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 8.2-13.5 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.4-17.5 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.6-13.4 HA LEU 73 - HA ALA 42 far 0 100 0 - 9.9-17.7 HA LEU 73 - HA ALA 343 far 0 95 0 - 10.0-46.6 Violated in 1 structures by 0.16 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.86: QD1 LEU 45 + HA ALA 42 OK 86 94 100 92 1.8-4.0 1948=66, 3.1/1583=29...(7) QD1 LEU 45 - HA ALA 43 poor 18 99 25 71 2.2-6.3 3.1/1875=37, 688/680=22...(5) QD1 LEU 45 - HA ALA 343 far 0 99 0 - 5.2-14.9 QD1 LEU 45 - HA ALA 342 far 0 94 0 - 5.5-14.3 Violated in 2 structures by 0.03 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 10 assignments used, quality = 0.71: QD2 LEU 68 + HA ALA 43 OK 71 100 73 98 3.3-9.9 2504/2.1=90...(6) QD2 LEU 68 - HA ALA 343 far 5 100 5 - 5.0-14.2 QD2 LEU 87 - HA ALA 43 far 2 60 3 - 5.6-26.5 QD2 LEU 87 - HA ALA 343 far 2 60 3 - 5.8-22.7 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.0-11.5 QD2 LEU 68 - HA ALA 342 far 0 95 0 - 7.2-13.4 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 7.3-28.9 QD2 LEU 87 - HA ALA 342 far 0 53 0 - 8.1-21.9 HG LEU 65 - HA ALA 43 far 0 99 0 - 9.5-14.0 Violated in 17 structures by 1.28 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 2 out of 12 assignments used, quality = 0.86: HB2 LEU 45 + HA ALA 42 OK 70 95 98 76 2.0-5.0 3.1/1581=45, 3.0/36=23...(6) HB2 LEU 45 + HA ALA 43 OK 54 100 65 83 4.4-5.7 1875=62, 3.7/680=24...(6) QB ARG 48 - HA ALA 42 far 0 71 0 - 6.3-8.2 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.5-7.2 HB2 LEU 45 - HA ALA 343 far 0 100 0 - 7.0-36.0 QB ARG 48 - HA ALA 343 far 0 78 0 - 7.2-24.3 HB2 LEU 45 - HA ALA 342 far 0 95 0 - 8.7-35.1 QB LEU 84 - HA ALA 43 far 0 100 0 - 9.5-24.2 QB LEU 84 - HA ALA 343 far 0 100 0 - 9.7-32.7 HB2 LEU 86 - HA ALA 43 far 0 100 0 - 10.0-29.3 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 10.0-19.1 Violated in 7 structures by 0.11 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.85: QB ARG 46 + HA ALA 43 OK 85 99 95 91 2.3-5.8 1627/2.1=50...(8) QB ARG 46 - HA ALA 42 poor 19 93 20 - 4.4-7.2 QB ARG 46 - HA ALA 343 far 5 99 5 - 1.9-19.6 QB ARG 46 - HA ALA 342 far 5 93 5 - 4.4-18.8 Violated in 1 structures by 0.13 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 2 out of 7 assignments used, quality = 0.43: HB2 PRO 38 + HA ALA 43 OK 26 71 50 73 4.2-11.6 ~1528=40, 1518/1582=33...(5) HG2 GLU 41 + HA ALA 42 OK 23 66 80 44 4.9-6.7 ~701=44 HB2 PRO 38 - HA ALA 42 far 2 63 3 - 5.4-8.1 HG2 PRO 40 - HA ALA 42 far 2 63 3 - 6.3-9.0 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 7.3-9.6 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.5-9.3 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.6-18.8 Violated in 10 structures by 0.39 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.97: QQG VAL 104 + HA ALA 102 OK 97 100 100 97 3.9-5.4 3.7/513=58, 4.8/1587=49...(10) QD1 ILE 100 - HA ALA 102 far 5 99 5 - 5.1-8.3 QD1 LEU 122 - HA ALA 102 far 2 100 3 - 5.7-6.8 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 5.9-7.5 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.5-8.3 QG2 VAL 77 - HA ALA 402 far 0 95 0 - 9.9-43.2 Violated in 16 structures by 0.25 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.91: QB GLN 105 + HA ALA 102 OK 91 99 100 92 2.6-4.6 1216/513=47, 3.9/496=28...(10) HG3 PRO 97 - HA ALA 102 far 0 97 0 - 7.7-10.4 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 8.0-10.2 QG PRO 126 - HA ALA 102 far 0 81 0 - 8.0-20.0 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 8.9-12.5 Violated in 10 structures by 0.21 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.93: HG2 GLN 101 + HA ALA 102 OK 77 100 78 100 2.7-6.5 4097/2.1=54, ~4091=45...(18) QG GLN 105 + HA ALA 102 OK 68 76 90 100 2.5-5.9 2.1/1587=86, 2.9/496=51...(11) HB2 PRO 98 - HA ALA 102 far 0 78 0 - 6.2-8.0 HG2 GLU 76 - HA ALA 402 far 0 97 0 - 8.8-70.8 Violated in 1 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 - HA ALA 102 far 0 73 0 - 8.6-11.4 Violated in 20 structures by 6.16 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 2.4-4.7 496=99, 3.9/1587=76...(10) Violated in 1 structures by 0.02 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.5-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 106 + HA ALA 102 OK 31 92 43 80 4.2-6.0 4.0/1587=45, 522=34...(4) Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.8-4.4 513=98, 1216/1587=77...(11) Violated in 3 structures by 0.01 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 2.0-4.3 888/882=75, 2.1/1596=75...(17) QD2 LEU 62 - QB ALA 361 far 0 100 0 - 7.6-04.7 QD1 LEU 73 - QB ALA 61 far 0 100 0 - 9.2-11.8 Violated in 1 structures by 0.03 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 62 + QB ALA 61 OK 86 87 100 99 2.0-4.9 2.1/1595=74, 889/882=71...(12) QD1 LEU 62 - QB ALA 361 far 4 87 5 - 5.5-05.7 Violated in 5 structures by 0.09 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 2.5-5.3 2.1/1598=91, 281/277=68...(11) Violated in 8 structures by 0.16 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 65 + QB ALA 61 OK 99 100 100 99 1.8-4.4 2.1/1597=51, 284/277=50...(13) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 6.1-12.8 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 7.3-15.0 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 8.4-12.0 QD1 LEU 65 - QB ALA 361 far 0 100 0 - 8.8-02.8 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 9.2-08.2 Violated in 4 structures by 0.10 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.87: HG LEU 65 + QB ALA 61 OK 71 83 88 98 3.1-6.3 2.1/1598=81, 2.1/1597=63...(7) QG2 VAL 119 + QB ALA 61 OK 56 93 63 96 5.0-7.8 3974/233=55, 250/244=52...(10) QG2 VAL 119 - QB ALA 361 far 2 93 3 - 5.6-06.2 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.3-9.7 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 8.5-16.9 Violated in 9 structures by 0.34 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 2 out of 6 assignments used, quality = 0.93: QG2 THR 56 + QB ALA 61 OK 90 93 98 99 1.7-3.8 1768=68, 236/233=40...(11) HB3 LEU 62 + QB ALA 61 OK 36 89 45 89 4.1-5.4 4.1/882=45, 3.2/1596=38...(7) HG3 GLN 91 - QB ALA 61 far 4 87 5 - 4.3-15.4 QG2 THR 56 - QB ALA 361 far 0 93 0 - 6.6-02.0 HB3 LEU 62 - QB ALA 361 far 0 89 0 - 6.8-25.8 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 9.2-22.1 Violated in 1 structures by 0.01 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 - QB ALA 61 far 0 97 0 - 5.5-7.8 QB ALA 115 - QB ALA 61 far 0 87 0 - 5.6-10.4 QB ALA 115 - QB ALA 361 far 0 87 0 - 7.7-08.0 QB ALA 55 - QB ALA 361 far 0 97 0 - 8.9-05.2 Violated in 20 structures by 2.36 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 1.8-3.6 2.3/1665=97, 4.0/233=78...(10) Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 3 out of 14 assignments used, quality = 0.96: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.6-3.9 3.0/882=84, 4.0/1596=48...(13) HD3 PRO 58 + QB ALA 61 OK 70 95 78 96 5.1-5.9 3.6/1605=69...(9) HA GLU 54 + QB ALA 61 OK 27 60 60 75 2.9-6.5 2183/233=42, 40/244=34...(6) HD3 PRO 58 - QB ALA 361 far 5 95 5 - 4.8-25.8 HD2 PRO 97 - QB ALA 61 far 5 90 5 - 5.4-12.7 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.3-8.9 HA GLU 113 - QB ALA 361 far 0 100 0 - 6.7-28.7 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 7.1-26.1 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.5-9.8 HA GLU 54 - QB ALA 361 far 0 60 0 - 7.6-26.3 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.8-13.9 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 8.1-17.0 HA LEU 62 - QB ALA 361 far 0 81 0 - 9.1-24.5 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 9.7-28.1 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 2 out of 11 assignments used, quality = 0.98: HA GLN 59 + QB ALA 61 OK 95 96 100 99 4.5-5.5 877/882=75, 3.5/1671=62...(10) HA PHE 92 + QB ALA 61 OK 66 71 95 98 3.0-12.3 84/266=53, 3230/1598=47...(11) HA PRO 112 - QB ALA 61 poor 19 96 20 - 5.6-12.0 HA PHE 92 - QB ALA 361 far 4 71 5 - 5.6-23.9 HA GLN 59 - QB ALA 361 far 2 96 3 - 5.9-26.4 HA GLN 91 - QB ALA 61 far 0 100 0 - 6.7-15.9 HA PRO 112 - QB ALA 361 far 0 96 0 - 7.4-27.9 QA GLY 127 - QB ALA 61 far 0 100 0 - 8.8-18.1 HA GLN 91 - QB ALA 361 far 0 100 0 - 9.2-23.6 HB3 SER 111 - QB ALA 61 far 0 68 0 - 9.2-13.3 QA GLY 121 - QB ALA 61 far 0 98 0 - 9.6-11.5 Violated in 5 structures by 0.05 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 58 + QB ALA 61 OK 95 100 100 95 2.4-4.4 46/233=52, 42/244=43...(10) HA PRO 58 - QB ALA 361 far 5 100 5 - 2.8-24.8 Violated in 1 structures by 0.06 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.59: HG3 GLU 60 + QB ALA 61 OK 59 63 100 93 4.0-5.4 5.0/1671=37, 3.0/1607=37...(10) HB VAL 88 - QB ALA 61 far 0 100 0 - 6.1-13.8 HG3 GLU 60 - QB ALA 361 far 0 63 0 - 6.5-23.5 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 8.8-17.4 QG GLU 99 - QB ALA 61 far 0 96 0 - 8.9-14.1 HB VAL 88 - QB ALA 361 far 0 100 0 - 9.7-26.7 Violated in 18 structures by 0.53 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 2 out of 11 assignments used, quality = 0.88: HB2 GLU 60 + QB ALA 61 OK 70 92 80 95 3.6-5.5 3.0/1606=46, 2249/3.1=46...(9) QG GLU 53 + QB ALA 61 OK 60 96 78 80 3.0-5.3 2088/244=36...(6) HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.3-6.8 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 7.2-10.1 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.4-8.9 HB2 GLU 60 - QB ALA 361 far 0 92 0 - 7.6-25.7 QB GLU 114 - QB ALA 361 far 0 65 0 - 8.4-18.6 QG GLU 90 - QB ALA 61 far 0 100 0 - 8.5-17.3 QB GLU 114 - QB ALA 61 far 0 65 0 - 9.1-11.3 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 9.7-12.5 QG GLU 53 - QB ALA 361 far 0 96 0 - 9.9-09.2 Violated in 11 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 PRO 58 - QB ALA 361 far 3 65 5 - 4.1-27.2 HG3 PRO 58 - QB ALA 61 far 0 65 0 - 5.6-6.3 HG3 GLU 113 - QB ALA 61 far 0 100 0 - 7.6-10.5 HG3 GLU 113 - QB ALA 361 far 0 100 0 - 7.6-28.3 Violated in 20 structures by 1.64 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 1 assignment used, quality = 0.37: QD1 LEU 96 + QG2 ILE 100 OK 37 100 38 99 1.7-5.1 2.1/3465=54, 3463/2.1=28...(33) Violated in 13 structures by 1.23 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.46: QG1 VAL 119 + QG2 ILE 100 OK 46 63 95 77 1.6-4.5 3951/1609=28...(12) Violated in 13 structures by 0.78 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 3 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.1-3.2 3.2=100 HB3 LEU 122 + QG2 ILE 100 OK 28 100 48 59 3.1-6.0 429/2.1=15, 423/3.2=15...(15) HB2 LEU 96 + QG2 ILE 100 OK 22 65 35 97 1.7-6.5 3.2/1609=51, 3.2/3465=47...(24) QB ALA 63 - QG2 ILE 100 far 0 78 0 - 6.8-13.6 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 4 out of 8 assignments used, quality = 0.99: HB3 PRO 97 + QG2 ILE 100 OK 97 100 98 100 3.3-5.0 ~3393=36, 3.0/1616=32...(32) QB GLU 99 + QG2 ILE 100 OK 60 92 68 96 3.2-5.8 2.1/1613=55, 3453/4.1=33...(13) HB2 GLN 101 + QG2 ILE 100 OK 44 68 70 93 2.6-5.3 4.1/1677=35...(21) HG3 GLN 101 + QG2 ILE 100 OK 21 78 30 91 3.7-6.9 4092/1609=28...(22) QB GLU 54 - QG2 ILE 100 far 14 95 15 - 4.3-13.2 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 6.1-10.9 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 6.4-22.3 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 9.9-13.3 Violated in 6 structures by 0.05 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.94: QG GLU 99 + QG2 ILE 100 OK 94 96 100 99 1.7-4.4 3477/3.2=56, 3457/2.1=51...(15) QB GLN 107 - QG2 ILE 100 far 7 65 10 - 5.3-11.3 HB2 PRO 126 - QG2 ILE 100 far 5 93 5 - 5.3-14.6 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 6.8-10.4 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 8.4-13.8 Violated in 6 structures by 0.10 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 2.6-4.5 2728/3.2=64, 3378/2.1=63...(38) QD ARG 103 + QG2 ILE 100 OK 81 100 88 93 3.7-5.9 3551/3.2=39...(14) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 6.6-9.9 Violated in 3 structures by 0.03 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 2 out of 9 assignments used, quality = 0.87: HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 1.2-4.5 ~3378=48, 3413/3465=45...(37) HA VAL 104 + QG2 ILE 100 OK 31 100 33 96 3.3-7.4 3480/3.2=49, 3.0/1676=46...(19) HD3 PRO 58 - QG2 ILE 100 far 4 87 5 - 5.5-8.5 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 6.0-11.8 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 6.0-10.7 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 8.5-13.5 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.0-13.2 HD3 PRO 112 - QG2 ILE 100 far 0 98 0 - 9.7-15.0 HA LEU 62 - QG2 ILE 400 far 0 90 0 - 9.9-30.1 Violated in 1 structures by 0.00 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.3-2.9 3.2=100 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 7.4-10.4 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 9.0-13.3 Violated in 1 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 62 + QB ALA 116 OK 94 99 95 100 2.5-5.4 2.1/1619=75, 977/981=30...(27) QD2 LEU 62 - QB ALA 416 far 5 99 5 - 2.4-10.2 QD1 LEU 73 - QB ALA 116 far 0 100 0 - 10.0-12.0 Violated in 8 structures by 0.23 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + QB ALA 116 OK 98 99 100 99 1.5-3.8 2.1/1618=54...(31) QD1 LEU 62 - QB ALA 416 far 5 99 5 - 1.8-11.2 Violated in 1 structures by 0.04 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 3 out of 15 assignments used, quality = 0.99: HB3 PRO 58 + QB ALA 116 OK 94 100 95 99 1.8-5.0 2138=67, 1.8/2132=44...(19) QB GLN 59 + QB ALA 116 OK 54 57 100 94 1.9-4.1 2.5/1622=50, 2.5/2206=35...(11) HB2 PRO 112 + QB ALA 116 OK 48 87 78 71 4.0-4.9 3752/1618=30...(7) HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.4-8.5 QB GLN 59 - QB ALA 416 far 0 57 0 - 6.9-17.9 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 7.2-33.2 HB3 PRO 58 - QB ALA 416 far 0 100 0 - 7.3-32.9 QB PRO 75 - QB ALA 116 far 0 98 0 - 7.7-18.4 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 8.1-14.1 QB GLN 105 - QB ALA 116 far 0 92 0 - 8.4-11.8 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 8.4-10.3 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 8.7-11.9 QG PRO 126 - QB ALA 116 far 0 96 0 - 9.0-15.1 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 9.7-12.5 QB PRO 75 - QB ALA 416 far 0 98 0 - 9.9-20.9 Violated in 0 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 3 out of 14 assignments used, quality = 0.93: HG2 PRO 58 + QB ALA 116 OK 80 89 93 98 3.3-5.3 2.3/2138=59, 2.3/2132=49...(15) HB VAL 119 + QB ALA 116 OK 48 68 75 94 3.8-5.5 3960/2.1=44, 4.0/1660=37...(12) HG3 GLU 113 + QB ALA 116 OK 32 83 43 90 4.3-5.6 4.0/1623=43, 3839=39...(6) HG3 GLU 113 - QB ALA 416 far 4 83 5 - 4.1-34.8 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.8-7.4 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 5.9-9.9 QG GLU 54 - QB ALA 416 far 0 83 0 - 7.0-14.9 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 8.1-10.1 QG GLU 54 - QB ALA 116 far 0 83 0 - 8.2-10.8 HG3 GLU 81 - QB ALA 116 far 0 73 0 - 8.4-16.7 HG3 GLU 67 - QB ALA 116 far 0 97 0 - 8.5-13.9 HG3 GLU 114 - QB ALA 416 far 0 68 0 - 8.6-39.3 HG2 PRO 58 - QB ALA 416 far 0 89 0 - 9.0-34.0 HG3 GLU 85 - QB ALA 416 far 0 92 0 - 9.5-37.3 Violated in 13 structures by 0.14 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 8 assignments used, quality = 0.68: HG3 GLN 59 + QB ALA 116 OK 68 71 100 96 2.1-4.7 1.8/2206=50, 3.5/850=43...(8) HG2 GLU 60 - QB ALA 116 far 0 87 0 - 6.4-8.4 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.5-9.4 HG2 GLU 81 - QB ALA 116 far 0 99 0 - 8.1-17.3 QG GLN 82 - QB ALA 116 far 0 81 0 - 8.7-15.0 QG GLN 105 - QB ALA 116 far 0 73 0 - 8.8-11.8 HG3 GLN 59 - QB ALA 416 far 0 71 0 - 9.1-34.1 HG2 GLU 60 - QB ALA 416 far 0 87 0 - 9.8-28.8 Violated in 14 structures by 0.41 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 19 assignments used, quality = 0.91: HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.3-3.0 3842=70, 3837/1619=35...(14) HD3 PRO 58 - QB ALA 116 far 5 100 5 - 4.1-6.3 QA GLY 128 - QB ALA 116 far 0 71 0 - 5.9-15.4 HA GLU 113 - QB ALA 416 far 0 92 0 - 6.1-35.3 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.5-7.4 HA GLU 54 - QB ALA 416 far 0 87 0 - 6.9-29.2 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 7.4-9.5 HA VAL 104 - QB ALA 116 far 0 90 0 - 7.5-9.5 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.8-9.5 HA ARG 66 - QB ALA 116 far 0 95 0 - 8.0-10.1 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 8.1-9.7 HA2 GLY 110 - QB ALA 416 far 0 99 0 - 8.1-40.5 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 8.5-34.6 HA ARG 66 - QB ALA 416 far 0 95 0 - 8.9-31.5 HD3 PRO 58 - QB ALA 416 far 0 100 0 - 9.2-32.3 QA GLY 128 - QB ALA 416 far 0 71 0 - 9.3-18.7 HD2 PRO 126 - QB ALA 116 far 0 98 0 - 9.5-15.1 HA GLU 81 - QB ALA 116 far 0 83 0 - 9.7-17.2 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 9.9-12.2 Violated in 1 structures by 0.02 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 10 assignments used, quality = 0.94: HA ALA 117 + QB ALA 116 OK 94 96 100 98 3.7-3.9 2.9/1294=75, 2075=54...(10) HA GLU 60 - QB ALA 116 far 0 99 0 - 5.6-6.9 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 5.7-7.5 HA GLU 67 - QB ALA 116 far 0 89 0 - 7.7-12.7 HA THR 56 - QB ALA 116 far 0 73 0 - 8.3-10.5 HA ALA 117 - QB ALA 416 far 0 96 0 - 8.7-38.4 HA GLU 53 - QB ALA 416 far 0 100 0 - 9.0-26.3 HA2 GLY 57 - QB ALA 416 far 0 81 0 - 9.2-30.5 HA GLU 60 - QB ALA 416 far 0 99 0 - 9.4-30.0 HA GLU 53 - QB ALA 116 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.4-5.3 2.3/2138=89, 2.3/2132=81...(12) HA PRO 58 - QB ALA 416 far 2 100 3 - 5.9-31.2 Violated in 2 structures by 0.05 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 5 assignments used, quality = 0.00: QB ARG 66 - QB ALA 43 far 0 100 0 - 7.5-12.3 HG2 GLN 91 - QB ALA 43 far 0 63 0 - 7.5-24.5 HG2 GLN 91 - QB ALA 343 far 0 63 0 - 7.6-19.7 QB ARG 66 - QB ALA 343 far 0 100 0 - 8.9-10.2 HB2 LYS 80 - QB ALA 43 far 0 99 0 - 9.9-15.7 Violated in 20 structures by 3.85 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.67: QB ARG 46 + QB ALA 43 OK 67 73 95 95 2.9-5.9 1584/2.1=58...(8) QB ARG 46 - QB ALA 343 far 4 73 5 - 2.9-01.1 HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.4-14.0 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 8.6-13.1 HB2 ARG 74 - QB ALA 343 far 0 65 0 - 9.1-23.2 Violated in 17 structures by 0.41 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 12 assignments used, quality = 0.35: QB GLN 71 + QB ALA 43 OK 35 97 93 39 1.7-11.2 2341/1652=39 QB GLN 71 - QB ALA 343 far 5 97 5 - 4.5-05.0 QG GLU 90 - QB ALA 43 far 0 97 0 - 5.3-21.8 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.4-7.4 QB GLU 67 - QB ALA 43 far 0 99 0 - 6.7-13.6 HG3 MET 83 - QB ALA 343 far 0 83 0 - 8.1-26.0 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.3-17.0 HG3 MET 83 - QB ALA 43 far 0 83 0 - 8.5-20.6 QB GLU 67 - QB ALA 343 far 0 99 0 - 8.6-06.7 QG GLU 90 - QB ALA 343 far 0 97 0 - 8.7-11.7 QB GLU 85 - QB ALA 43 far 0 99 0 - 9.1-16.3 QB GLU 85 - QB ALA 343 far 0 99 0 - 9.9-15.2 Violated in 5 structures by 0.57 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 7 assignments used, quality = 0.99: QB PRO 40 + QB ALA 43 OK 85 97 98 90 3.8-5.0 2.2/1631=69, 1567/223=33...(12) HA ARG 44 + QB ALA 43 OK 85 93 100 91 3.6-3.9 3.0/1655=55, 3.0/1825=21...(12) HB3 TRP 72 + QB ALA 43 OK 69 90 78 99 1.8-9.2 3.0/1632=59, 2633=56...(14) HB3 TRP 72 - QB ALA 343 far 5 90 5 - 3.1-19.6 HA ARG 44 - QB ALA 343 far 0 93 0 - 5.1-19.2 HD3 ARG 78 - QB ALA 43 far 0 71 0 - 8.1-20.1 QB PRO 40 - QB ALA 343 far 0 97 0 - 9.4-05.9 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 5 assignments used, quality = 0.77: HB2 TRP 72 + QB ALA 43 OK 59 65 90 100 1.8-9.1 3.0/1632=76, 1.8/2633=75...(10) HB2 PHE 47 + QB ALA 43 OK 43 81 85 63 2.9-6.6 1976/2633=31, 674/678=25...(5) HB2 TRP 72 - QB ALA 343 far 3 65 5 - 2.1-19.4 HB2 PHE 47 - QB ALA 343 far 2 81 3 - 5.2-17.6 HD2 ARG 108 - QB ALA 43 far 0 76 0 - 9.9-24.5 Violated in 3 structures by 0.14 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.70: HA PRO 40 + QB ALA 43 OK 70 96 98 75 2.4-4.5 51/1651=39, 740/697=38...(5) HA PRO 40 - QB ALA 343 far 0 96 0 - 10.0-18.1 Violated in 5 structures by 0.13 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.54: HA TRP 72 + QB ALA 43 OK 54 93 63 93 2.9-10.8 50/223=47, 2.9/1652=42...(9) HA TRP 72 - QB ALA 343 far 5 93 5 - 3.8-19.9 Violated in 19 structures by 1.65 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.87: QD2 LEU 68 + QB ALA 43 OK 87 100 88 99 3.2-8.7 2504=87, 2505/1627=62...(8) QD2 LEU 68 - QB ALA 343 far 5 100 5 - 3.8-96.5 HG LEU 65 - QB ALA 43 far 0 99 0 - 7.7-11.3 HG LEU 65 - QB ALA 343 far 0 99 0 - 9.1-19.5 Violated in 15 structures by 0.81 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 1 out of 8 assignments used, quality = 0.91: QD1 LEU 73 + QE MET 83 OK 91 100 93 98 1.9-12.6 2.1/2937=48, 2.1/1912=31...(27) ?HB3 LEU 73 - QE MET 83 poor 19 39 80 60 1.6-14.6 1777/2937=14...(14) QD1 LEU 73 - QE MET 383 far 5 100 5 - 2.7-09.9 ?HB3 LEU 73 - QE MET 383 far 2 39 5 - 1.9-32.5 HB3 ARG 44 - QE MET 83 far 0 92 0 - 7.1-18.7 QD2 LEU 62 - QE MET 83 far 0 99 0 - 7.2-11.2 HB3 ARG 44 - QE MET 383 far 0 92 0 - 8.0-28.7 QD2 LEU 62 - QE MET 383 far 0 99 0 - 8.6-10.4 Violated in 13 structures by 0.91 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 3 out of 11 assignments used, quality = 0.89: QD1 LEU 84 + QE MET 83 OK 74 100 85 87 1.6-4.9 2994=31, 2997/1635=25...(15) ?HB3 LEU 73 + QE MET 83 OK 41 95 68 64 1.6-14.6 2695/1643=15...(14) QD1 LEU 87 + QE MET 83 OK 29 100 43 68 1.9-7.6 3115/1635=25...(13) QD1 LEU 87 - QE MET 383 far 5 100 5 - 3.8-10.5 ?HB3 LEU 73 - QE MET 383 far 5 95 5 - 1.9-32.5 QD2 LEU 89 - QE MET 83 far 0 100 0 - 4.4-10.5 QD1 LEU 84 - QE MET 383 far 0 100 0 - 5.2-11.2 QD2 LEU 89 - QE MET 383 far 0 100 0 - 6.8-13.5 QD1 LEU 65 - QE MET 383 far 0 95 0 - 7.9-07.7 QD1 LEU 65 - QE MET 83 far 0 95 0 - 8.1-12.8 QD2 LEU 45 - QE MET 83 far 0 97 0 - 8.3-19.8 Violated in 8 structures by 0.28 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.2-3.4 3.4=100 HG2 MET 83 - QE MET 383 far 7 100 8 - 4.1-34.7 HD3 ARG 44 - QE MET 83 far 0 98 0 - 5.1-18.9 HB2 CYS 69 - QE MET 83 far 0 100 0 - 6.1-17.2 HB2 CYS 69 - QE MET 383 far 0 100 0 - 6.5-29.7 HD3 ARG 44 - QE MET 383 far 0 98 0 - 7.4-29.8 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 5 assignments used, quality = 0.00: HB VAL 77 - QE MET 83 far 2 99 3 - 4.4-15.9 HB VAL 77 - QE MET 383 far 0 99 0 - 6.0-39.8 HB2 LEU 68 - QE MET 83 far 0 81 0 - 8.0-18.5 HG3 GLU 41 - QE MET 83 far 0 97 0 - 9.0-24.7 HB2 LEU 68 - QE MET 383 far 0 81 0 - 9.3-27.1 Violated in 20 structures by 4.22 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 2 out of 11 assignments used, quality = 0.73: HA LEU 84 + QE MET 83 OK 51 87 70 83 2.8-6.0 2.9/1647=30, 316=24...(13) HA LYS 80 + QE MET 83 OK 45 98 63 74 1.6-6.7 3.6/1649=22, 3.0/1650=20...(11) HA LYS 80 - QE MET 383 far 5 98 5 - 2.0-36.8 HD3 PRO 112 - QE MET 83 far 2 71 3 - 4.3-10.5 HA ARG 66 - QE MET 83 far 0 85 0 - 4.8-14.5 HA LEU 84 - QE MET 383 far 0 87 0 - 4.9-33.8 HD3 PRO 112 - QE MET 383 far 0 71 0 - 5.6-34.5 HA ARG 66 - QE MET 383 far 0 85 0 - 6.5-31.3 HA GLU 113 - QE MET 83 far 0 89 0 - 9.3-15.2 HA LEU 62 - QE MET 83 far 0 100 0 - 9.4-14.4 HA GLU 113 - QE MET 383 far 0 89 0 - 10.0-35.0 Violated in 9 structures by 0.39 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: HA MET 83 + QE MET 83 OK 99 100 100 99 1.7-4.2 2976=56, 3.0/1648=51...(11) HA MET 83 - QE MET 383 far 5 100 5 - 1.7-37.1 HD2 PRO 109 - QE MET 83 far 0 100 0 - 7.2-17.6 HD2 PRO 109 - QE MET 383 far 0 100 0 - 8.1-39.4 Violated in 13 structures by 0.24 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 10 assignments used, quality = 0.62: HA LEU 73 + QE MET 83 OK 43 60 75 97 1.9-16.2 4.1/2937=48, 4.1/1635=45...(17) HD3 PRO 75 + QE MET 83 OK 33 63 73 73 2.1-13.1 3.6/1643=56, 4.8/996=13...(8) HD2 ARG 70 - QE MET 83 poor 10 78 28 45 2.9-14.1 1922/1635=14...(6) QD ARG 74 - QE MET 83 lone 4 97 30 12 1.9-16.1 5.2/996=12 HA LEU 73 - QE MET 383 far 3 60 5 - 2.7-32.4 HD2 ARG 70 - QE MET 383 far 2 78 3 - 4.4-30.9 HD3 PRO 75 - QE MET 383 far 2 63 3 - 1.9-34.0 QD ARG 74 - QE MET 383 far 0 97 0 - 5.5-16.1 HD2 ARG 44 - QE MET 83 far 0 76 0 - 6.0-20.2 HD2 ARG 44 - QE MET 383 far 0 76 0 - 8.3-30.7 Violated in 4 structures by 0.67 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.21: HD2 ARG 78 + QE MET 83 OK 21 92 28 84 3.5-11.8 4.0/1645=37, 1.8/2797=20...(12) HD2 ARG 78 - QE MET 383 far 2 92 3 - 5.1-39.9 HD3 ARG 66 - QE MET 83 far 0 97 0 - 6.1-13.5 HD3 ARG 66 - QE MET 383 far 0 97 0 - 6.6-32.5 HB3 PHE 47 - QE MET 83 far 0 95 0 - 8.7-20.2 HB3 PHE 92 - QE MET 83 far 0 100 0 - 9.4-14.2 Violated in 19 structures by 3.02 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.30: HA PRO 75 + QE MET 83 OK 30 99 50 60 1.8-11.7 3007/1636=24...(7) HA PRO 75 - QE MET 383 far 5 99 5 - 2.4-35.8 HA GLN 107 - QE MET 383 far 0 63 0 - 9.4-42.4 Violated in 17 structures by 1.83 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 2 out of 10 assignments used, quality = 0.74: HB2 SER 79 + QE MET 83 OK 53 100 80 66 3.9-8.7 4.5/1650=39, 344/1649=25...(4) HA SER 79 + QE MET 83 OK 45 100 63 72 3.0-9.9 3.6/1650=46, 3.0/1034=25...(4) HA VAL 77 - QE MET 83 far 8 76 10 - 3.8-15.3 HA SER 79 - QE MET 383 far 5 100 5 - 5.2-39.9 HB2 SER 79 - QE MET 383 far 0 100 0 - 5.9-40.2 HA PRO 109 - QE MET 383 far 0 93 0 - 6.6-40.4 HA PRO 109 - QE MET 83 far 0 93 0 - 6.8-16.9 HA VAL 77 - QE MET 383 far 0 76 0 - 7.2-39.5 HA GLU 41 - QE MET 83 far 0 87 0 - 7.9-21.7 HA GLU 41 - QE MET 383 far 0 87 0 - 9.0-27.3 Violated in 9 structures by 0.60 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 14 assignments used, quality = 0.34: HB3 ARG 78 + QE MET 83 OK 34 100 45 76 2.8-11.1 4.0/1642=23...(10) ?HB3 LEU 73 - QE MET 83 poor 11 58 75 24 1.6-14.6 2676/1643=8, 2953/3.4=6...(5) HG3 ARG 70 - QE MET 83 poor 9 100 35 26 1.9-14.1 2572/1636=9, 997/996=8...(6) ?HB3 LEU 73 - QE MET 383 far 3 58 5 - 1.9-32.5 HG3 ARG 70 - QE MET 383 far 2 100 3 - 4.0-32.3 HB3 ARG 78 - QE MET 383 far 0 100 0 - 4.4-37.6 QG ARG 108 - QE MET 383 far 0 100 0 - 5.3-27.2 QG ARG 108 - QE MET 83 far 0 100 0 - 6.4-17.7 QB ALA 117 - QE MET 383 far 0 97 0 - 6.9-15.5 HB3 LEU 68 - QE MET 83 far 0 89 0 - 8.4-19.2 QB ALA 63 - QE MET 83 far 0 89 0 - 8.5-14.1 HB3 LEU 68 - QE MET 383 far 0 89 0 - 9.3-26.6 QB ALA 63 - QE MET 383 far 0 89 0 - 9.4-07.5 QB ALA 117 - QE MET 83 far 0 97 0 - 9.6-16.3 Violated in 20 structures by 2.73 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.97: H GLU 85 + QE MET 83 OK 90 99 93 98 1.6-5.8 355/1647=58, 356/1648=54...(9) H GLN 82 + QE MET 83 OK 69 92 78 97 3.0-6.4 338/1648=64, 335/1649=58...(12) H GLN 82 - QE MET 383 far 7 92 8 - 4.8-39.1 H GLU 85 - QE MET 383 far 5 99 5 - 2.4-36.5 HE21 GLN 71 - QE MET 83 far 0 100 0 - 8.2-19.9 H ALA 43 - QE MET 83 far 0 99 0 - 9.5-22.5 Violated in 6 structures by 0.17 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 6 assignments used, quality = 1.00: H LEU 84 + QE MET 83 OK 99 100 100 100 1.7-4.4 3.5/1640=48, 353/1648=46...(20) H ARG 78 + QE MET 83 OK 28 87 38 87 3.8-12.7 1026/1645=32...(12) H LEU 84 - QE MET 383 far 5 100 5 - 3.9-35.7 H ARG 78 - QE MET 383 far 2 87 3 - 4.9-38.7 H ARG 108 - QE MET 383 far 0 63 0 - 7.0-40.9 H ARG 108 - QE MET 83 far 0 63 0 - 9.4-19.9 Violated in 7 structures by 0.14 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 1.8-4.2 3.0/1640=62, 1068/3.4=54...(19) H MET 83 - QE MET 383 far 5 93 5 - 3.4-37.7 Violated in 6 structures by 0.09 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.63: H GLU 81 + QE MET 83 OK 63 100 65 98 3.8-7.9 336/1648=56, 4.4/1650=46...(9) H GLU 81 - QE MET 383 far 5 100 5 - 5.0-38.5 Violated in 10 structures by 1.01 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.52: H LYS 80 + QE MET 83 OK 52 81 68 95 2.9-8.6 4.4/1649=57, 3.0/1639=46...(7) H LYS 80 - QE MET 383 far 4 81 5 - 4.1-39.2 Violated in 7 structures by 0.80 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.54: HD1 TRP 72 + QB ALA 43 OK 54 98 55 100 2.4-9.6 223=93, 50/1632=63...(12) HD1 TRP 72 - QB ALA 343 far 5 98 5 - 4.0-21.8 HZ PHE 47 - QB ALA 43 far 0 99 0 - 6.5-10.6 HZ PHE 47 - QB ALA 343 far 0 99 0 - 6.9-21.7 H LEU 86 - QB ALA 43 far 0 100 0 - 8.3-21.1 H LEU 86 - QB ALA 343 far 0 100 0 - 9.3-27.0 Violated in 14 structures by 1.66 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.79: H TRP 72 + QB ALA 43 OK 79 98 83 98 3.0-11.2 2.9/1632=68...(11) H TRP 72 - QB ALA 343 far 5 98 5 - 4.6-20.3 HZ2 TRP 72 - QB ALA 343 far 5 97 5 - 4.8-23.5 HZ2 TRP 72 - QB ALA 43 far 2 97 3 - 4.7-8.0 QE PHE 47 - QB ALA 43 far 2 93 3 - 4.9-8.6 QE PHE 47 - QB ALA 343 far 2 93 3 - 5.1-07.6 Violated in 11 structures by 0.78 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.64: H ARG 46 + QB ALA 43 OK 64 65 100 98 3.6-5.6 3.5/1627=69...(10) H ARG 46 - QB ALA 343 far 3 65 5 - 5.0-15.1 H LEU 87 - QB ALA 343 far 0 100 0 - 7.4-25.1 H LEU 87 - QB ALA 43 far 0 100 0 - 7.5-22.5 Violated in 13 structures by 0.15 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 2 out of 5 assignments used, quality = 0.98: H ALA 43 + QB ALA 43 OK 95 99 100 96 2.0-2.2 697=85, 121/1655=31...(9) H ALA 42 + QB ALA 43 OK 64 97 93 72 4.0-4.4 4.4/697=25, 579/1655=23...(11) HE21 GLN 71 - QB ALA 43 far 5 100 5 - 3.3-14.9 HE21 GLN 71 - QB ALA 343 far 0 100 0 - 7.9-16.0 H ALA 43 - QB ALA 343 far 0 99 0 - 8.6-16.4 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: H ARG 44 + QB ALA 43 OK 96 97 100 99 2.3-2.9 3.7=85, 121/697=52...(12) H ARG 44 - QB ALA 343 far 0 97 0 - 7.2-18.2 Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 3 out of 8 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 100 100 100 100 1.7-4.4 856=74, 1.7/850=67...(19) HZ PHE 92 + QB ALA 116 OK 73 76 98 99 2.7-4.5 176=57, 117/2.1=53...(15) QD PHE 92 + QB ALA 116 OK 59 100 60 98 3.6-5.4 2.2/1657=52, 147/1618=46...(16) QD PHE 92 - QB ALA 416 far 0 100 0 - 7.6-17.8 H LEU 96 - QB ALA 116 far 0 83 0 - 7.9-10.2 HE22 GLN 59 - QB ALA 416 far 0 100 0 - 8.1-32.1 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 8.2-11.1 HZ PHE 92 - QB ALA 416 far 0 76 0 - 8.4-32.9 Violated in 3 structures by 0.02 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 2.7-4.4 2.2/176=73, ~117=54...(21) QE PHE 92 - QB ALA 416 far 0 78 0 - 7.4-18.1 QD PHE 50 - QB ALA 116 far 0 100 0 - 8.4-10.0 QD PHE 50 - QB ALA 416 far 0 100 0 - 8.6-12.2 Violated in 4 structures by 0.05 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 1.8-5.2 850=94, 1.7/856=76...(18) H GLY 57 - QB ALA 116 far 0 97 0 - 7.4-8.7 H LEU 122 - QB ALA 116 far 0 85 0 - 7.4-8.0 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.5-11.2 H ALA 95 - QB ALA 116 far 0 96 0 - 8.4-10.3 H GLY 57 - QB ALA 416 far 0 97 0 - 8.4-28.6 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 8.5-10.9 HE21 GLN 59 - QB ALA 416 far 0 99 0 - 8.8-31.8 Violated in 6 structures by 0.20 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 2.3-3.0 1294=94, 533/981=47...(16) H ALA 61 - QB ALA 116 far 5 90 5 - 4.6-6.1 H ALA 61 - QB ALA 416 far 0 90 0 - 6.8-29.1 H GLY 94 - QB ALA 116 far 0 100 0 - 8.0-10.5 H ALA 117 - QB ALA 416 far 0 95 0 - 8.3-37.8 H GLU 90 - QB ALA 116 far 0 68 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.82: H VAL 119 + QB ALA 116 OK 82 100 100 82 4.4-5.0 584/2.1=39, 2171/2132=29...(9) H GLN 91 - QB ALA 116 far 0 96 0 - 8.7-10.5 Violated in 20 structures by 0.92 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.99: H LEU 62 + QB ALA 116 OK 99 100 100 100 3.8-5.2 889/1619=81, 888/1618=77...(12) H LEU 62 - QB ALA 416 far 5 100 5 - 5.5-30.5 H LEU 93 - QB ALA 116 far 4 85 5 - 5.9-8.6 H GLN 64 - QB ALA 116 far 2 93 3 - 6.1-8.1 H GLN 64 - QB ALA 416 far 0 93 0 - 8.6-28.6 Violated in 3 structures by 0.03 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.2 981=88, 533/1294=39...(18) H GLN 59 + QB ALA 116 OK 86 92 100 93 2.4-3.9 840=29, 4.3/2138=21...(17) H LEU 89 - QB ALA 116 far 0 100 0 - 7.1-9.4 H GLN 59 - QB ALA 416 far 0 92 0 - 7.6-32.5 H ALA 116 - QB ALA 416 far 0 100 0 - 8.6-36.1 H LEU 68 - QB ALA 116 far 0 99 0 - 9.0-12.1 H GLN 101 - QB ALA 116 far 0 99 0 - 9.1-10.7 H GLY 127 - QB ALA 116 far 0 92 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.3-4.8 1271=97, 3.0/1623=90...(13) H GLU 113 - QB ALA 416 far 0 100 0 - 6.4-35.2 H GLY 110 - QB ALA 116 far 0 96 0 - 7.6-9.1 H VAL 88 - QB ALA 116 far 0 60 0 - 9.1-11.3 H GLY 110 - QB ALA 416 far 0 96 0 - 9.4-39.2 Violated in 2 structures by 0.01 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.75: QE TYR 52 + QB ALA 61 OK 75 76 100 99 2.3-3.9 2.2/244=73, 233=73...(17) QE TYR 52 - QB ALA 361 far 0 76 0 - 7.9-10.9 Violated in 10 structures by 0.13 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 1.8-3.0 244=77, 2.2/233=70...(15) QD TYR 52 - QB ALA 361 far 0 81 0 - 9.1-09.7 Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 92 + QB ALA 61 OK 95 100 95 100 2.0-7.9 158=89, 2.2/171=46...(19) QD PHE 50 + QB ALA 61 OK 74 78 95 99 3.3-5.9 2.2/266=69, 277=68...(12) QE PHE 92 - QB ALA 361 far 5 100 5 - 1.8-12.5 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 5.8-8.1 Violated in 1 structures by 0.11 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 99 1.8-4.1 266=65, 2.2/277=58...(13) Violated in 1 structures by 0.03 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - QB ALA 61 far 0 100 0 - 5.9-8.8 H GLU 67 - QB ALA 61 far 0 93 0 - 7.4-8.5 H ILE 100 - QB ALA 61 far 0 96 0 - 9.8-15.5 Violated in 20 structures by 3.11 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.88: H ALA 61 + QB ALA 61 OK 88 89 100 99 2.0-2.2 3.1=91, 177/882=40...(11) H ALA 61 - QB ALA 361 far 0 89 0 - 6.9-23.4 H GLU 114 - QB ALA 61 far 0 76 0 - 8.5-11.1 H LEU 118 - QB ALA 61 far 0 65 0 - 9.1-10.2 H GLU 114 - QB ALA 361 far 0 76 0 - 9.3-30.9 H LEU 118 - QB ALA 361 far 0 65 0 - 9.8-32.3 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.2-2.9 882=99, 177/892=54...(20) H GLN 64 - QB ALA 61 far 17 100 18 - 4.5-5.2 H LEU 93 - QB ALA 61 far 0 98 0 - 5.4-13.1 H LEU 62 - QB ALA 361 far 0 100 0 - 7.2-24.2 H LEU 93 - QB ALA 361 far 0 98 0 - 7.4-26.3 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 99 4.0-4.5 172/892=71, 2256/2.1=59...(9) H GLU 60 - QB ALA 361 far 0 95 0 - 6.2-25.4 H CYS 69 - QB ALA 61 far 0 100 0 - 8.6-10.6 Violated in 19 structures by 0.21 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.95: H GLN 59 + QB ALA 61 OK 82 83 100 99 4.5-5.3 3.6/1605=69, 162/892=52...(13) H GLU 53 + QB ALA 61 OK 71 78 100 91 2.3-4.5 4.8/244=52, 4.0/1602=44...(6) H GLN 59 - QB ALA 361 far 4 83 5 - 4.6-25.8 H GLN 101 - QB ALA 61 far 0 65 0 - 8.9-15.0 Violated in 1 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.53: QD PHE 92 + QG2 ILE 100 OK 33 99 35 97 5.1-8.5 148/1609=77, 153/3465=60...(11) H LEU 96 + QG2 ILE 100 OK 29 98 30 100 4.1-7.4 1188/1609=79...(14) HE22 GLN 107 - QG2 ILE 100 poor 5 68 33 20 4.4-10.0 488/1616=11, 512/1219=2...(7) HE22 GLN 59 - QG2 ILE 100 far 2 96 3 - 5.6-10.3 Violated in 19 structures by 1.49 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.98: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 1.5-3.7 4.1=83, 3495/2.1=49...(33) H ARG 103 + QG2 ILE 100 OK 61 89 73 96 3.9-5.5 486/1676=38, 238/3.2=31...(23) Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.92: HE21 GLN 101 + QG2 ILE 100 OK 73 89 83 99 3.9-6.8 1201/1609=62...(17) H LEU 122 + QG2 ILE 100 OK 69 99 98 72 4.3-6.3 1328/1610=44...(5) HE21 GLN 59 - QG2 ILE 100 far 2 83 3 - 5.0-10.1 H ALA 95 - QG2 ILE 100 far 2 73 3 - 5.8-9.4 H GLY 57 - QG2 ILE 100 far 0 78 0 - 7.5-11.5 Violated in 12 structures by 0.22 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.87: H VAL 104 + QG2 ILE 100 OK 87 99 90 99 2.4-5.9 737/3.2=67, 725/1609=60...(20) H GLY 121 - QG2 ILE 100 poor 17 99 25 70 5.1-7.4 1321/1610=50...(4) H ARG 124 - QG2 ILE 100 poor 13 63 20 - 5.0-7.8 H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.6-11.9 Violated in 13 structures by 0.75 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 1.4-3.2 4.3=73, 3494/2.1=70...(27) H ALA 116 - QG2 ILE 100 far 0 100 0 - 6.6-10.7 H GLY 127 - QG2 ILE 100 far 0 83 0 - 6.8-13.0 H GLN 59 - QG2 ILE 100 far 0 83 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 62 + QB ALA 115 OK 95 100 95 100 2.3-9.0 147/1687=65, 166/1688=62...(21) QD2 LEU 62 - QB ALA 415 far 5 100 5 - 4.8-11.1 QD1 LEU 73 - QB ALA 415 far 0 100 0 - 7.9-10.1 QD1 LEU 73 - QB ALA 115 far 0 100 0 - 8.7-10.7 Violated in 1 structures by 0.23 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.74: QD1 LEU 96 + QB ALA 115 OK 74 81 100 92 3.0-4.4 165/1688=46, 3320=42...(11) Violated in 4 structures by 0.07 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 10 assignments used, quality = 0.54: QD2 LEU 89 + QB ALA 115 OK 54 65 98 85 1.7-3.6 1287/3.1=33, 1942=19...(13) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 4.9-9.3 QD1 LEU 84 - QB ALA 415 far 0 71 0 - 5.9-11.6 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 6.1-10.9 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 6.2-09.1 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.7-9.8 QD2 LEU 89 - QB ALA 415 far 0 65 0 - 9.1-14.5 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 9.3-11.5 HG LEU 73 - QB ALA 415 far 0 65 0 - 9.6-32.7 Violated in 2 structures by 0.07 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 3 out of 17 assignments used, quality = 0.88: QD2 LEU 118 + QB ALA 115 OK 77 81 100 96 3.6-4.5 3937/2.1=33, ~3942=30...(23) QQG VAL 104 + QB ALA 115 OK 34 78 100 44 1.7-3.5 3580/1688=17...(7) QG1 VAL 88 + QB ALA 115 OK 21 95 35 64 3.8-6.5 2262/1678=25...(8) QG2 ILE 100 - QB ALA 115 far 2 99 3 - 4.6-8.5 QD1 ILE 100 - QB ALA 115 far 2 93 3 - 4.6-8.0 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.2-6.3 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.5-7.3 QG1 VAL 77 - QB ALA 115 far 0 98 0 - 6.1-18.3 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 6.2-10.6 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 6.8-12.4 QG1 VAL 77 - QB ALA 415 far 0 98 0 - 7.0-17.9 QG2 VAL 77 - QB ALA 415 far 0 99 0 - 7.1-18.1 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.1-8.4 QG2 VAL 77 - QB ALA 115 far 0 99 0 - 8.2-16.5 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 9.1-18.1 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 9.5-13.3 Violated in 1 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 2 out of 21 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.6-3.1 2.3/3686=56, 2.3/1686=48...(21) HG LEU 89 + QB ALA 115 OK 77 89 93 94 2.5-6.4 2.1/1680=84, ~1287=28...(7) HB2 LEU 62 - QB ALA 115 far 2 100 3 - 4.7-8.8 QD LYS 80 - QB ALA 115 far 0 99 0 - 5.5-16.1 QD LYS 80 - QB ALA 415 far 0 99 0 - 6.0-23.8 QB LEU 84 - QB ALA 415 far 0 99 0 - 6.1-21.0 QB LEU 84 - QB ALA 115 far 0 99 0 - 6.4-10.0 QE MET 83 - QB ALA 115 far 0 71 0 - 6.5-12.8 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 6.7-8.1 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.8-11.9 HG2 ARG 78 - QB ALA 415 far 0 83 0 - 7.3-39.8 HG2 ARG 70 - QB ALA 115 far 0 100 0 - 7.4-15.7 HG2 ARG 70 - QB ALA 415 far 0 100 0 - 7.5-32.9 QE MET 83 - QB ALA 415 far 0 71 0 - 7.5-12.9 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 8.1-33.6 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 8.5-12.5 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.6-10.7 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 8.7-44.3 HG2 ARG 78 - QB ALA 115 far 0 83 0 - 9.8-19.2 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 10.0-39.1 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 4 out of 16 assignments used, quality = 0.98: HB3 PRO 109 + QB ALA 115 OK 73 73 100 99 1.9-3.1 1283/3.1=51, 3686=48...(16) HG LEU 118 + QB ALA 115 OK 71 73 100 97 3.0-3.8 2.1/1681=43, ~3942=37...(14) HB3 PRO 112 + QB ALA 115 OK 69 100 83 84 4.2-5.2 2.3/3742=32...(9) HB2 LEU 93 + QB ALA 115 OK 24 83 43 67 3.5-5.6 3.0/1684=20, 3.2/3253=18...(9) QB ALA 61 - QB ALA 115 far 0 89 0 - 5.6-10.4 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.3-6.7 HB3 GLU 113 - QB ALA 415 far 0 99 0 - 7.1-37.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.3-8.6 HB3 GLU 81 - QB ALA 415 far 0 60 0 - 7.6-39.4 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.7-08.0 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.8-10.1 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 8.8-34.1 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 8.9-16.9 HB2 ARG 74 - QB ALA 415 far 0 97 0 - 8.9-33.0 HB2 ARG 74 - QB ALA 115 far 0 97 0 - 9.2-18.7 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 10.0-40.4 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 21 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 1.7-3.0 1.8/3686=58, 3704/3.1=49...(19) HG LEU 93 + QB ALA 115 OK 66 100 90 73 1.9-5.5 2.1/3253=24, 2.1/3252=22...(10) HB VAL 104 - QB ALA 115 poor 8 60 43 31 3.9-6.1 1.9/1681=20, 3589/1679=13 QG PRO 75 - QB ALA 415 far 2 99 3 - 4.6-20.9 QG PRO 75 - QB ALA 115 far 0 99 0 - 5.4-16.4 QB GLU 76 - QB ALA 115 far 0 100 0 - 5.7-19.2 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.8-6.8 QB GLU 76 - QB ALA 415 far 0 100 0 - 6.7-23.3 HB2 GLU 113 - QB ALA 415 far 0 78 0 - 6.9-37.7 QB ARG 70 - QB ALA 415 far 0 90 0 - 7.1-17.7 HB2 GLU 81 - QB ALA 415 far 0 85 0 - 7.3-38.6 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.5-9.6 QB ARG 70 - QB ALA 115 far 0 90 0 - 7.7-12.9 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 7.8-16.4 QB GLN 82 - QB ALA 115 far 0 100 0 - 7.9-13.3 HB3 PRO 126 - QB ALA 115 far 0 95 0 - 8.6-17.8 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.1-10.4 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 9.2-39.8 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.5-15.4 QB GLN 82 - QB ALA 415 far 0 100 0 - 9.5-25.9 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 4 out of 17 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 98 100 100 98 3.6-4.3 3859/3.1=50, 5.0=34...(18) HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 1.8-3.6 2.3/3686=51, 2.3/1686=43...(18) HB2 PRO 112 + QB ALA 115 OK 34 85 48 83 4.3-5.5 2.3/3742=31...(10) HB2 LEU 118 + QB ALA 115 OK 22 100 25 87 4.3-5.9 3.2/1681=32, ~3942=25...(13) QB GLN 105 - QB ALA 115 far 4 78 5 - 4.0-8.0 QB PRO 75 - QB ALA 415 far 0 63 0 - 5.7-22.3 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.7-8.4 QB GLU 85 - QB ALA 115 far 0 99 0 - 5.8-8.5 QB PRO 75 - QB ALA 115 far 0 63 0 - 6.4-17.6 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.8-9.2 QB GLU 114 - QB ALA 415 far 0 100 0 - 7.2-25.4 QB GLU 67 - QB ALA 115 far 0 100 0 - 7.5-12.3 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.0-9.8 QB GLU 85 - QB ALA 415 far 0 99 0 - 8.2-23.8 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 8.2-34.3 QB GLU 67 - QB ALA 415 far 0 100 0 - 8.6-15.9 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.3-5.0 3.0/3686=70, 1.8/3671=64...(17) Violated in 4 structures by 0.08 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + QB ALA 115 OK 99 100 100 99 1.9-4.0 2.2/1688=65, 145=55...(22) HE22 GLN 107 - QB ALA 115 far 6 78 8 - 4.7-8.2 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 5.4-8.5 H LEU 96 - QB ALA 115 far 0 95 0 - 6.6-7.9 Violated in 3 structures by 0.02 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 92 + QB ALA 115 OK 99 100 100 99 1.8-3.8 2.2/1687=70, 180=64...(15) QD PHE 50 - QB ALA 115 far 0 71 0 - 8.2-13.4 QD PHE 50 - QB ALA 415 far 0 71 0 - 9.5-13.2 Violated in 2 structures by 0.01 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 2 out of 5 assignments used, quality = 0.99: H GLU 114 + QB ALA 115 OK 96 97 100 99 3.9-4.3 534/3.1=72, 1279/1680=48...(15) H LEU 118 + QB ALA 115 OK 80 92 100 87 4.1-4.8 574/1295=58, 586/2.1=39...(8) H ALA 61 - QB ALA 115 far 0 60 0 - 7.8-10.8 H ARG 123 - QB ALA 115 far 0 93 0 - 8.9-9.7 H GLU 114 - QB ALA 415 far 0 97 0 - 9.1-38.6 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 5 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.3 3.1=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.5-7.8 H GLY 121 - QB ALA 115 far 0 97 0 - 7.0-7.9 H GLY 128 - QB ALA 115 far 0 92 0 - 8.4-17.6 H ARG 70 - QB ALA 415 far 0 99 0 - 9.7-31.2 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 5 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.4-2.9 3.7=76, 565/3.1=54...(19) H LEU 89 - QB ALA 115 far 0 100 0 - 5.3-7.1 H GLN 59 - QB ALA 115 far 0 95 0 - 6.5-8.4 H GLN 101 - QB ALA 115 far 0 99 0 - 6.9-8.6 H GLY 127 - QB ALA 115 far 0 95 0 - 8.4-16.0 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.0-5.0 543/3.1=74, 634/1691=61...(15) H GLY 110 + QB ALA 115 OK 90 90 100 99 2.8-4.9 4.3/3686=64, 537/1263=61...(13) H VAL 88 - QB ALA 115 far 0 71 0 - 7.4-9.5 H GLU 113 - QB ALA 415 far 0 99 0 - 7.9-36.4 H GLY 110 - QB ALA 415 far 0 90 0 - 8.2-40.5 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 1 out of 13 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 99 4.1-4.5 533/1695=76, 983=59...(10) H LEU 68 - QB ALA 117 far 5 100 5 - 4.6-16.4 H GLN 59 - QB ALA 63 far 2 45 5 - 4.2-6.9 H LEU 68 - QB ALA 63 far 0 64 0 - 5.4-7.9 H GLY 127 - QB ALA 117 far 0 81 0 - 5.9-15.5 H ALA 116 - QB ALA 63 far 0 63 0 - 6.0-9.9 H GLN 59 - QB ALA 117 far 0 81 0 - 6.1-8.0 H ALA 116 - QB ALA 363 far 0 63 0 - 8.4-30.6 H LEU 68 - QB ALA 417 far 0 100 0 - 9.0-32.9 H GLN 59 - QB ALA 363 far 0 45 0 - 9.1-29.9 H GLN 59 - QB ALA 417 far 0 81 0 - 9.2-37.2 H LEU 89 - QB ALA 63 far 0 64 0 - 9.3-13.4 H LEU 89 - QB ALA 417 far 0 100 0 - 9.3-38.9 Violated in 20 structures by 0.53 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 10 assignments used, quality = 0.89: H LEU 118 + QB ALA 117 OK 89 97 100 92 2.4-2.9 1304=79, 574/1695=61 H LEU 118 - QB ALA 63 far 3 59 5 - 4.2-12.8 H GLU 114 - QB ALA 117 far 0 93 0 - 4.8-5.8 HE21 GLN 71 - QB ALA 117 far 0 83 0 - 6.0-21.5 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 6.7-11.0 H GLU 114 - QB ALA 363 far 0 55 0 - 7.2-32.3 H LEU 118 - QB ALA 363 far 0 59 0 - 7.3-33.4 H GLU 114 - QB ALA 63 far 0 55 0 - 7.8-10.7 H GLU 85 - QB ALA 417 far 0 60 0 - 8.6-41.0 H GLU 114 - QB ALA 417 far 0 93 0 - 9.0-42.2 Violated in 1 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 8 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 98 2.0-2.1 1296=91, 574/1694=41...(7) H ALA 117 - QB ALA 63 far 3 63 5 - 3.9-10.7 H ALA 61 - QB ALA 63 far 0 40 0 - 4.2-5.2 H ALA 61 - QB ALA 117 far 0 73 0 - 6.8-10.9 H ALA 117 - QB ALA 363 far 0 63 0 - 6.8-32.4 H ALA 61 - QB ALA 417 far 0 73 0 - 9.2-33.9 H VAL 77 - QB ALA 117 far 0 90 0 - 9.5-22.9 H ALA 61 - QB ALA 363 far 0 40 0 - 9.6-27.2 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 1 out of 26 assignments used, quality = 0.32: HA GLU 113 + QB ALA 117 OK 32 49 75 88 4.6-6.1 575/3.1=59, 1623/4.6=54...(4) HA GLU 113 - QB ALA 63 far 13 87 15 - 5.3-8.1 QA GLY 128 - QB ALA 117 poor 9 43 20 - 2.9-14.2 HA ARG 66 - QB ALA 117 far 3 52 5 - 4.4-14.1 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 6.1-9.6 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.3-7.5 QA GLY 128 - QB ALA 417 far 0 43 0 - 6.4-21.4 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.7-8.7 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 6.9-9.0 HA GLU 113 - QB ALA 417 far 0 49 0 - 7.2-40.0 HA GLU 113 - QB ALA 363 far 0 87 0 - 7.3-30.3 HA VAL 104 - QB ALA 63 far 0 85 0 - 7.4-15.9 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 7.5-11.8 HA2 GLY 110 - QB ALA 417 far 0 64 0 - 7.7-45.2 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 7.9-9.4 HA ARG 66 - QB ALA 417 far 0 52 0 - 8.4-36.2 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 8.4-13.1 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.4-10.0 HA GLU 54 - QB ALA 363 far 0 92 0 - 8.5-26.7 HA GLU 54 - QB ALA 63 far 0 92 0 - 8.8-11.0 HA GLU 81 - QB ALA 63 far 0 89 0 - 8.9-16.8 QA GLY 128 - QB ALA 63 far 0 78 0 - 8.9-21.8 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 9.1-39.3 HA LYS 80 - QB ALA 63 far 0 68 0 - 9.5-18.5 HD3 PRO 58 - QB ALA 363 far 0 100 0 - 9.9-28.7 HD2 PRO 97 - QB ALA 117 far 0 64 0 - 9.9-11.9 Violated in 20 structures by 1.20 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 2 out of 9 assignments used, quality = 0.99: H GLN 64 + QB ALA 63 OK 98 99 100 99 1.9-2.9 911=88, 180/900=44...(13) H LEU 62 + QB ALA 63 OK 73 92 100 79 3.8-4.5 176/900=41, 876/2.1=31...(8) H GLN 64 - QB ALA 117 far 0 62 0 - 4.5-12.8 H LEU 62 - QB ALA 117 far 0 54 0 - 5.4-9.8 H GLN 64 - QB ALA 417 far 0 62 0 - 7.5-33.4 H LEU 62 - QB ALA 417 far 0 54 0 - 7.8-35.3 H LEU 62 - QB ALA 363 far 0 92 0 - 9.1-26.9 H LEU 93 - QB ALA 117 far 0 64 0 - 9.7-11.2 H LEU 93 - QB ALA 63 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 2 out of 6 assignments used, quality = 0.90: H LEU 65 + QB ALA 63 OK 79 81 100 98 4.0-4.8 934=75, 4.6/911=48...(11) H ARG 66 + QB ALA 63 OK 53 68 90 86 4.4-5.6 2319/2.1=50, 4.6/934=40...(9) H LEU 65 - QB ALA 117 far 2 45 5 - 4.9-12.8 H ARG 66 - QB ALA 117 far 2 36 5 - 3.6-13.0 H ARG 66 - QB ALA 417 far 0 36 0 - 7.5-35.4 H LEU 65 - QB ALA 417 far 0 45 0 - 8.3-33.7 Violated in 17 structures by 0.20 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 8 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 66 73 100 89 2.0-2.2 3.0=71, 180/911=29...(7) H ALA 117 + QB ALA 117 OK 53 61 100 86 2.0-2.1 1296=68, 574/3.7=30...(6) H ALA 117 - QB ALA 63 far 5 99 5 - 3.9-10.7 H ALA 63 - QB ALA 117 far 1 40 3 - 3.9-10.5 H ALA 63 - QB ALA 417 far 0 40 0 - 5.8-35.5 H ALA 117 - QB ALA 363 far 0 99 0 - 6.8-32.4 H HIS 51 - QB ALA 63 far 0 65 0 - 9.0-10.9 H VAL 77 - QB ALA 117 far 0 31 0 - 9.5-22.9 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 3 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.6-3.1 817=97, 153/3.0=48...(9) H HIS 51 - QB ALA 55 far 0 99 0 - 8.4-10.1 H THR 56 - QB ALA 355 far 0 100 0 - 9.0-30.7 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 2 out of 4 assignments used, quality = 0.93: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.0-2.2 3.0=100 H GLU 54 + QB ALA 55 OK 62 90 100 69 4.3-4.5 4.6/1709=26, ~2117=17...(9) H GLU 53 - QB ALA 55 far 0 65 0 - 4.8-5.6 H ALA 55 - QB ALA 355 far 0 81 0 - 9.5-32.3 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.85: HB2 GLU 53 + QB ALA 55 OK 85 97 100 87 2.5-2.9 2.5/1710=62...(9) QB ARG 123 - QB ALA 55 far 0 97 0 - 7.6-11.7 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 8.9-19.1 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.98: QG GLU 53 + QB ALA 55 OK 98 99 100 99 2.8-3.6 2077=90, 2.5/1709=60...(12) HB2 GLU 60 - QB ALA 55 far 0 85 0 - 5.9-7.9 HB3 GLN 64 - QB ALA 55 far 0 100 0 - 8.4-12.3 HB2 GLU 60 - QB ALA 355 far 0 85 0 - 9.5-27.5 Violated in 14 structures by 0.09 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 65 + QB ALA 95 OK 94 99 95 100 3.0-15.9 2.1/1712=77, 281/278=70...(15) QD2 LEU 65 - QB ALA 395 far 5 99 5 - 3.8-02.1 HG2 ARG 44 - QB ALA 95 far 0 95 0 - 8.0-26.1 Violated in 8 structures by 0.72 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.90: QD1 LEU 65 + QB ALA 95 OK 90 98 93 99 3.4-13.8 2.1/1711=65, 284/278=61...(12) QD1 LEU 65 - QB ALA 395 far 2 98 3 - 4.6-02.4 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.0-8.2 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 6.5-10.9 QD1 LEU 84 - QB ALA 95 far 0 76 0 - 9.5-12.3 Violated in 14 structures by 0.91 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.94: QB TYR 52 + QB ALA 95 OK 94 100 95 99 1.7-16.9 2.3/246=64, 2059=61...(9) QB TYR 52 - QB ALA 395 far 5 100 5 - 2.5-09.0 Violated in 1 structures by 0.66 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.72: HB2 PHE 50 + QB ALA 95 OK 72 97 75 100 3.6-21.6 2.6/278=94, 2012=62...(8) HB2 PHE 50 - QB ALA 395 far 5 97 5 - 5.7-19.0 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 7.4-21.7 HB2 PHE 47 - QB ALA 395 far 0 100 0 - 7.5-19.3 QD ARG 46 - QB ALA 95 far 0 90 0 - 8.8-24.4 Violated in 13 structures by 1.46 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 2 out of 9 assignments used, quality = 0.99: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.3-5.0 3.5/1111=79, 4.8=74...(11) HD2 PRO 97 + QB ALA 95 OK 37 81 53 88 5.2-6.2 1751/3311=38...(7) HA LEU 62 - QB ALA 95 far 2 90 3 - 5.5-15.4 HA LEU 62 - QB ALA 395 far 0 90 0 - 7.0-24.1 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 7.7-10.9 HA ARG 66 - QB ALA 95 far 0 100 0 - 7.9-17.6 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 8.4-11.2 HA ARG 66 - QB ALA 395 far 0 100 0 - 9.4-25.0 HA GLU 113 - QB ALA 95 far 0 100 0 - 9.6-11.7 Violated in 18 structures by 0.27 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.61: HA PHE 92 + QB ALA 95 OK 61 63 100 97 2.1-3.4 3232=43, 2.9/1728=31...(15) HA GLU 90 - QB ALA 95 far 0 89 0 - 6.1-7.8 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 9 assignments used, quality = 0.91: HA PHE 50 + QB ALA 95 OK 70 90 78 99 4.4-22.5 81/278=72, 3.0/1714=54...(10) HA TYR 52 + QB ALA 95 OK 69 73 95 99 3.4-18.4 2.5/1713=78, 2.9/1727=72...(9) HA PHE 50 - QB ALA 395 far 5 90 5 - 5.3-17.4 HA TYR 52 - QB ALA 395 far 4 73 5 - 4.3-21.9 HA GLN 64 - QB ALA 95 far 0 100 0 - 8.7-17.6 HA GLN 64 - QB ALA 395 far 0 100 0 - 9.1-20.6 HA ALA 63 - QB ALA 95 far 0 73 0 - 9.4-14.1 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 9.6-11.9 HA ALA 102 - QB ALA 95 far 0 99 0 - 9.7-11.2 Violated in 1 structures by 0.67 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.83: HA HIS 51 + QB ALA 95 OK 83 100 95 88 1.7-22.0 151/1727=53, 3.0/2046=36...(5) HA HIS 51 - QB ALA 395 far 5 100 5 - 2.4-20.7 Violated in 1 structures by 0.91 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.89: HE22 GLN 91 + QB ALA 95 OK 89 99 98 92 2.3-4.3 446/1111=44, 1.7/1720=44...(7) Violated in 4 structures by 0.26 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.78: HE21 GLN 91 + QB ALA 95 OK 59 65 95 95 1.8-5.5 1.7/1719=74, ~446=31...(9) HE22 GLN 101 + QB ALA 95 OK 45 93 70 69 4.2-6.7 447/1111=30, 433/1725=24...(5) HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.3-11.0 Violated in 4 structures by 0.08 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 3 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 96 98 100 98 2.5-3.6 3.7=82, 445/1111=57...(11) QD PHE 92 + QB ALA 95 OK 64 68 98 96 3.4-5.0 2.2/160=47, 3.7/1716=42...(13) HE22 GLN 59 - QB ALA 95 far 0 57 0 - 9.1-11.6 Violated in 1 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 2 out of 5 assignments used, quality = 0.92: QD PHE 50 + QB ALA 95 OK 90 100 90 100 2.0-18.0 278=97, 2.2/1723=50...(15) HD2 HIS 51 + QB ALA 95 OK 23 97 33 72 3.3-21.2 5.0/1718=24, 4.0/2046=23...(8) QE PHE 92 - QB ALA 95 poor 18 78 23 - 4.6-6.1 QD PHE 50 - QB ALA 395 far 5 100 5 - 3.6-06.0 HD2 HIS 51 - QB ALA 395 far 0 97 0 - 6.3-20.1 Violated in 7 structures by 0.83 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.78: QE PHE 50 + QB ALA 95 OK 78 89 88 100 1.9-16.4 267=88, 2.2/278=85...(14) QE PHE 50 - QB ALA 395 far 4 89 5 - 4.3-06.8 Violated in 10 structures by 0.91 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 7 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.4 3.0=100 HE21 GLN 101 - QB ALA 95 far 12 99 13 - 4.2-7.0 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 6.3-16.1 H GLY 57 - QB ALA 95 far 0 96 0 - 8.2-14.1 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 8.4-11.3 H PHE 47 - QB ALA 95 far 0 78 0 - 8.4-24.3 H PHE 47 - QB ALA 395 far 0 78 0 - 9.3-17.8 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.8-4.5 1177=80, 423/1111=73...(14) H ALA 61 - QB ALA 95 far 0 81 0 - 6.1-13.7 H GLU 90 - QB ALA 95 far 0 81 0 - 7.2-8.6 H ALA 61 - QB ALA 395 far 0 81 0 - 9.3-22.2 Violated in 15 structures by 0.18 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 2 out of 7 assignments used, quality = 0.97: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.6-5.4 3.6/1716=79, 3.0/3274=77...(15) HE1 HIS 51 + QB ALA 95 OK 23 96 28 86 4.8-24.7 5.3/2046=42, 5.3/2051=40...(5) H LEU 62 - QB ALA 95 far 0 68 0 - 6.6-13.7 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 6.9-18.4 H GLN 64 - QB ALA 95 far 0 89 0 - 7.5-15.8 H LEU 62 - QB ALA 395 far 0 68 0 - 8.6-23.7 H GLN 64 - QB ALA 395 far 0 89 0 - 8.7-21.8 Violated in 10 structures by 0.10 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.95: H TYR 52 + QB ALA 95 OK 95 100 95 100 1.6-20.7 792=99, 151/1718=54...(14) H TYR 52 - QB ALA 395 far 5 100 5 - 2.2-21.7 Violated in 1 structures by 0.85 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.0-5.3 2.9/1716=93...(14) Violated in 4 structures by 0.01 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.87: HB3 ARG 78 + QG2 VAL 77 OK 87 98 90 99 2.9-5.1 3.0/1730=59, 2776/2.1=46...(13) QG ARG 108 - QG2 VAL 377 poor 20 98 20 - 2.1-31.9 QG ARG 108 - QG2 VAL 77 far 10 98 10 - 3.6-22.5 ?HB3 LEU 73 - QG2 VAL 77 far 6 60 10 - 4.0-10.1 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 5.4-10.4 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 6.5-10.3 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 8.0-18.9 QB ALA 117 - QG2 VAL 77 far 0 100 0 - 8.9-19.4 Violated in 19 structures by 0.55 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 18 assignments used, quality = 0.78: HG2 ARG 78 + QG2 VAL 77 OK 78 85 98 94 1.7-4.4 3.0/1729=40...(14) QE MET 83 - QG2 VAL 77 far 11 73 15 - 3.2-12.1 HB2 ARG 108 - QG2 VAL 377 far 5 93 5 - 2.5-49.1 QE MET 83 - QG2 VAL 377 far 4 73 5 - 3.5-17.4 ?HB3 LEU 73 - QG2 VAL 77 far 3 29 10 - 4.0-10.1 QB LEU 84 - QG2 VAL 77 far 2 99 3 - 4.2-13.5 HB2 ARG 108 - QG2 VAL 77 far 2 93 3 - 4.2-24.9 HB2 LEU 86 - QG2 VAL 77 far 2 92 3 - 4.1-13.7 HG LEU 89 - QG2 VAL 377 far 0 87 0 - 5.0-42.9 HB2 LEU 86 - QG2 VAL 377 far 0 92 0 - 5.7-42.0 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 5.8-9.6 HG3 PRO 109 - QG2 VAL 377 far 0 100 0 - 6.1-43.6 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 6.4-25.5 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 6.6-11.4 HG LEU 89 - QG2 VAL 77 far 0 87 0 - 6.9-17.6 HG3 PRO 109 - QG2 VAL 77 far 0 100 0 - 8.9-21.9 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 9.6-28.1 HG3 ARG 103 - QG2 VAL 377 far 0 99 0 - 9.9-45.5 Violated in 7 structures by 0.15 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 2 out of 11 assignments used, quality = 0.86: QB GLU 76 + QG2 VAL 77 OK 81 100 83 98 2.1-5.6 2.5/1736=47, 4.0/1737=47...(12) QG PRO 75 + QG2 VAL 77 OK 24 99 30 81 1.5-7.2 2.2/1735=38, 4.7/1741=29...(7) QB GLN 82 - QG2 VAL 77 poor 20 99 20 - 1.6-10.0 HB2 GLU 81 - QG2 VAL 77 far 2 81 3 - 3.3-12.5 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 6.2-10.5 HG LEU 93 - QG2 VAL 377 far 0 100 0 - 6.8-41.0 QB GLN 82 - QG2 VAL 377 far 0 99 0 - 7.1-30.5 HB2 PRO 109 - QG2 VAL 77 far 0 100 0 - 7.4-21.3 HB2 PRO 109 - QG2 VAL 377 far 0 100 0 - 7.5-44.3 HB2 GLU 113 - QG2 VAL 77 far 0 73 0 - 7.6-17.1 HB2 GLU 81 - QG2 VAL 377 far 0 81 0 - 9.6-43.7 Violated in 4 structures by 0.11 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 7 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 7 95 8 - 3.3-13.2 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 5.0-12.2 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 5.2-41.5 HG3 GLU 113 - QG2 VAL 77 far 0 89 0 - 6.2-18.5 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 8.5-22.6 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 8.8-45.2 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 108 - QG2 VAL 377 far 12 100 13 - 3.8-48.1 HD3 ARG 108 - QG2 VAL 77 far 12 100 13 - 4.0-26.2 HD3 ARG 70 - QG2 VAL 77 far 0 76 0 - 5.4-12.6 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 7.2-14.9 Violated in 18 structures by 2.39 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 108 - QG2 VAL 377 poor 20 100 20 - 3.8-47.7 HD2 ARG 108 - QG2 VAL 77 far 15 100 15 - 3.7-26.1 HB2 PHE 47 - QG2 VAL 77 far 0 100 0 - 9.8-18.2 Violated in 17 structures by 3.99 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 1 out of 7 assignments used, quality = 0.49: HD2 PRO 75 + QG2 VAL 77 OK 49 99 50 98 2.3-8.5 310/1741=60, 304/1737=59...(6) HB3 SER 79 - QG2 VAL 77 poor 19 97 20 - 2.2-8.2 HA GLN 71 - QG2 VAL 77 far 6 63 10 - 5.6-13.9 HB3 SER 111 - QG2 VAL 77 far 0 95 0 - 6.6-17.1 HB3 SER 111 - QG2 VAL 377 far 0 95 0 - 8.8-42.6 HA PRO 112 - QG2 VAL 377 far 0 65 0 - 8.9-40.1 HA PRO 112 - QG2 VAL 77 far 0 65 0 - 9.8-17.2 Violated in 17 structures by 1.78 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.91: HA GLU 76 + QG2 VAL 77 OK 91 99 93 100 3.8-5.9 3.5/1737=74, 3.0/1741=64...(10) HA LEU 86 - QG2 VAL 77 far 5 97 5 - 4.6-14.1 HA LEU 86 - QG2 VAL 377 far 5 97 5 - 4.7-41.6 HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 7.6-22.8 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 9.1-14.5 HA ARG 103 - QG2 VAL 377 far 0 87 0 - 9.5-45.2 Violated in 12 structures by 0.33 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.8-3.3 1016/2.1=52, 3.9=51...(17) H GLY 94 - QG2 VAL 377 far 0 95 0 - 9.1-37.7 Violated in 2 structures by 0.06 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.6-3.6 1024/2.1=57, 295/1737=57...(15) H LEU 84 - QG2 VAL 77 far 5 99 5 - 4.5-13.0 H ARG 108 - QG2 VAL 377 far 4 73 5 - 2.8-47.7 H LEU 84 - QG2 VAL 377 far 0 99 0 - 6.5-41.1 H ARG 108 - QG2 VAL 77 far 0 73 0 - 7.3-25.1 H GLY 106 - QG2 VAL 377 far 0 68 0 - 7.7-45.8 Violated in 2 structures by 0.01 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.39: H ARG 74 + QG2 VAL 77 OK 39 98 48 84 3.5-10.0 292/1741=50...(4) Violated in 16 structures by 2.32 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG2 VAL 77 OK 100 100 100 100 2.8-5.3 294/1737=76, 3.0/1736=61...(14) Violated in 5 structures by 0.14 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 97 98 100 99 1.9-3.2 3.2=88, 3.0/931=43...(21) QG2 ILE 100 + QD2 LEU 96 OK 96 97 100 100 1.6-4.1 3465=81, 1609/2.1=63...(29) QD1 LEU 93 - QD2 LEU 96 far 13 73 18 - 3.5-6.4 QD2 LEU 118 - QD2 LEU 96 far 5 100 5 - 4.4-7.8 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 4.9-6.4 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.5-10.1 QG1 VAL 77 - QD2 LEU 396 far 0 99 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.6-2.8 3949=100, 3951/2.1=70...(17) QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 7 assignments used, quality = 0.98: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 + QD2 LEU 96 OK 28 98 33 87 4.0-9.6 244/252=41, 233/240=36...(11) QB ALA 61 - QD2 LEU 396 far 0 98 0 - 5.2-05.3 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 6.9-9.0 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.2-10.3 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 9.3-12.8 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 4 out of 7 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 96 OK 100 100 100 100 1.9-4.1 4062/2.1=62, 3.0/1752=47...(37) HB3 PRO 58 + QD2 LEU 96 OK 75 93 83 98 2.8-6.3 2140/1753=52...(14) HB3 PRO 97 + QD2 LEU 96 OK 66 68 98 100 3.3-5.0 3.0/3327=64, 2.3/1748=64...(19) HG3 GLN 101 + QD2 LEU 96 OK 44 99 45 100 1.9-6.3 4092/2.1=65, ~4096=41...(32) QB GLU 99 - QD2 LEU 96 poor 16 92 30 59 5.2-7.6 4.0/284=30, 2725/3472=20...(7) QG PRO 126 - QD2 LEU 96 far 0 99 0 - 7.9-14.1 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 7 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 1.9-3.8 2.3/3327=80, 2.3/3413=77...(23) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 6.8-11.0 HB2 PRO 126 - QD2 LEU 96 far 0 98 0 - 7.6-17.2 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.6-12.5 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 8.7-14.3 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 8.7-12.4 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 9.4-23.3 Violated in 1 structures by 0.04 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.95: QB TYR 52 + QD2 LEU 96 OK 95 100 95 100 3.0-14.2 2.3/252=88, 2060=78...(12) QB TYR 52 - QD2 LEU 396 far 5 100 5 - 3.6-12.3 HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 6.3-8.6 Violated in 7 structures by 0.68 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 2 out of 11 assignments used, quality = 0.96: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 1.5-3.1 3413=66, 1.8/3327=66...(30) HD3 PRO 58 + QD2 LEU 96 OK 37 97 48 81 4.7-7.8 2156/1753=41...(9) HA GLU 54 - QD2 LEU 96 far 3 65 5 - 5.0-12.9 HA VAL 104 - QD2 LEU 96 far 2 99 3 - 5.1-6.8 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 5.2-11.8 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.3-7.4 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 6.3-30.2 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 7.1-28.4 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 7.5-11.2 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.2-11.5 HD2 PRO 126 - QD2 LEU 96 far 0 87 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.7-4.3 3500/2.1=95, 3502=82...(31) Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.8-2.9 3949/2.1=71, 2.1/1754=66...(22) Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 2.4-4.0 2.1/1753=68, 3319/2.1=67...(19) Violated in 10 structures by 0.10 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 3 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 97 100 100 97 1.9-4.1 2.3/2140=33, 2.3/2131=32...(22) HG2 PRO 97 + QG2 VAL 119 OK 21 87 53 47 2.9-6.7 3411/1753=16...(6) QG GLU 54 - QG2 VAL 119 far 5 100 5 - 4.2-12.1 QG GLU 54 - QG2 VAL 419 far 2 100 3 - 4.3-17.3 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 6.7-11.2 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 7.0-12.3 HG3 GLU 67 - QG2 VAL 119 far 0 96 0 - 8.4-17.3 HG3 GLU 85 - QG2 VAL 119 far 0 99 0 - 9.1-14.9 HG3 GLU 114 - QG2 VAL 419 far 0 100 0 - 9.7-38.3 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.83: QD ARG 123 + QG2 VAL 119 OK 83 85 100 98 1.8-5.0 4025=84, 4027/1761=42...(7) Violated in 2 structures by 0.09 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 3 out of 10 assignments used, quality = 0.98: HD3 PRO 58 + QG2 VAL 119 OK 93 93 100 100 2.1-4.9 2156=71, 1.8/2145=55...(19) HD2 PRO 97 + QG2 VAL 119 OK 61 97 75 84 2.4-6.1 3413/1753=44...(9) HA GLU 54 + QG2 VAL 119 OK 29 100 40 71 4.3-10.7 2183/238=52, 2184/250=38 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 5.5-30.9 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 6.6-10.5 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 6.8-14.2 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 8.0-11.7 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 8.6-11.4 HA2 GLY 110 - QG2 VAL 119 far 0 97 0 - 9.4-13.1 HA2 GLY 110 - QG2 VAL 419 far 0 97 0 - 9.7-39.7 Violated in 4 structures by 0.09 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.93: HA ALA 116 + QG2 VAL 119 OK 93 93 100 99 1.9-4.3 3960/2.1=80, 3959/2.1=55...(14) HA ALA 115 - QG2 VAL 119 poor 19 68 28 - 3.9-7.1 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 6.7-10.2 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 7.4-10.7 Violated in 13 structures by 0.14 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 2 out of 7 assignments used, quality = 0.97: HD2 PRO 58 + QG2 VAL 119 OK 94 99 95 100 2.2-5.6 1.8/2156=72, 2145=70...(15) HA LEU 96 + QG2 VAL 119 OK 51 85 68 89 4.5-6.4 4.1/1753=54, 4.1/1754=54...(8) HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.5-9.4 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.8-12.3 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 7.3-12.2 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 8.0-27.4 HA GLU 85 - QG2 VAL 119 far 0 96 0 - 9.6-14.1 Violated in 7 structures by 0.16 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.9-4.1 3.0/806=65, 4027/4025=55...(13) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.8-10.9 Violated in 2 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): 2 out of 4 assignments used, quality = 0.93: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 + QG2 THR 56 OK 65 100 98 66 1.8-3.8 2.1/1768=41, 3.0/894=22...(6) HA ALA 61 - QG2 THR 356 far 0 100 0 - 9.7-22.8 HB THR 56 - QG2 THR 356 far 0 81 0 - 9.8-24.5 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 2 out of 7 assignments used, quality = 0.98: HA GLU 54 + QG2 THR 56 OK 92 100 93 100 3.1-6.7 2183/236=73, 2111/704=72...(11) HD3 PRO 58 + QG2 THR 56 OK 70 81 93 94 4.7-7.4 4.8/827=61, 859/865=50...(6) QA GLY 128 - QG2 THR 56 far 5 100 5 - 5.3-20.4 HD2 PRO 97 - QG2 THR 56 far 4 87 5 - 6.1-12.3 HD3 PRO 58 - QG2 THR 356 far 4 81 5 - 5.2-27.3 HA GLU 54 - QG2 THR 356 far 0 100 0 - 7.0-28.0 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 8.7-27.8 Violated in 1 structures by 0.06 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.8-3.3 2229=72, 1.8/2231=68...(18) HB2 PRO 58 - QG2 THR 356 far 4 87 5 - 4.7-25.9 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.9-8.3 HG3 GLU 60 - QG2 THR 356 far 0 81 0 - 6.9-25.0 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 100 1.8-3.9 2078=71, 2.5/2081=45...(18) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 1.6-3.4 1.8/2233=62, 2236=56...(21) HB3 GLN 64 - QG2 THR 56 far 5 99 5 - 4.0-7.6 QB GLU 67 - QG2 THR 56 far 0 65 0 - 7.1-10.1 HB2 GLU 60 - QG2 THR 356 far 0 76 0 - 8.1-27.2 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 8.4-12.1 QG GLU 53 - QG2 THR 356 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 2 out of 6 assignments used, quality = 0.99: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.6-3.4 2233=72, 1.8/2236=61...(18) HB2 GLU 53 + QG2 THR 56 OK 71 78 93 98 3.4-6.2 2.5/2078=51, 1.8/2081=51...(14) QB GLU 54 - QG2 THR 56 far 4 78 5 - 4.5-7.1 QB GLU 54 - QG2 THR 356 far 0 78 0 - 6.2-15.7 QB ARG 123 - QG2 THR 56 far 0 78 0 - 8.0-11.8 HB3 GLU 60 - QG2 THR 356 far 0 98 0 - 8.0-26.1 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.72: QB ALA 61 + QG2 THR 56 OK 72 76 98 98 1.7-3.8 1600=51, 233/236=45...(11) QB ALA 61 - QG2 THR 356 far 0 76 0 - 6.6-02.0 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 8.2-13.5 HB3 GLU 125 - QG2 THR 56 far 0 85 0 - 9.0-17.9 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 9.5-24.8 HB3 GLU 113 - QG2 THR 56 far 0 100 0 - 10.0-12.7 Violated in 1 structures by 0.01 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 2.0-5.3 236=100, 233/1768=83...(14) QE TYR 52 - QG2 THR 356 far 0 100 0 - 7.6-12.4 Violated in 1 structures by 0.03 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.80: HE22 GLN 64 + QG2 THR 56 OK 80 99 80 100 1.9-7.9 928=93, 1.7/1772=93...(11) HZ PHE 92 - QG2 THR 56 far 0 65 0 - 5.9-8.4 HZ PHE 92 - QG2 THR 356 far 0 65 0 - 6.0-25.2 Violated in 11 structures by 0.88 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - QG2 THR 56 far 0 76 0 - 8.8-11.0 Violated in 20 structures by 4.71 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.42: HE21 GLN 64 + QG2 THR 56 OK 42 76 58 96 2.9-8.0 1.7/1770=55, 919=41...(10) Violated in 16 structures by 1.62 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 6 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 2.1-3.8 4.1=74, 3.0/704=72...(14) H ALA 63 - QG2 THR 56 far 7 89 8 - 4.9-6.4 H HIS 51 - QG2 THR 56 far 0 83 0 - 6.0-7.2 H THR 56 - QG2 THR 356 far 0 60 0 - 8.4-26.3 H ALA 117 - QG2 THR 56 far 0 92 0 - 8.9-11.5 H ALA 63 - QG2 THR 356 far 0 89 0 - 9.4-25.1 Violated in 1 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 2 out of 6 assignments used, quality = 0.98: H LEU 62 + QG2 THR 56 OK 87 90 98 99 3.9-5.6 3.7/1768=81, 173/894=58...(8) H GLN 64 + QG2 THR 56 OK 83 99 100 84 3.8-6.5 188/919=57, 388/1770=51...(5) H LEU 62 - QG2 THR 356 far 0 90 0 - 8.3-24.3 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.4-13.9 HE1 HIS 51 - QG2 THR 56 far 0 78 0 - 9.5-10.6 H LEU 93 - QG2 THR 356 far 0 100 0 - 9.7-24.7 Violated in 0 structures by 0.00 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.99: H GLU 53 + QG2 THR 56 OK 93 95 100 99 2.2-4.7 801/2078=61, 4.1/2081=57...(10) H GLU 54 + QG2 THR 56 OK 91 100 93 98 4.3-7.1 4.6/2081=51, 4.7/812=42...(10) H GLU 54 - QG2 THR 356 far 0 100 0 - 9.1-27.8 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 3.3-4.3 865=96, 862/2233=67...(11) H GLU 60 - QG2 THR 356 far 0 99 0 - 7.2-26.8 Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 28 39 100 72 2.0-3.2 1915/2.1=12...(19) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.5-8.2 HB3 ARG 44 - QD2 LEU 373 far 0 96 0 - 5.5-27.0 QD1 LEU 73 - QD2 LEU 373 far 0 99 0 - 6.1-08.2 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.0-3.2 1894=78, 1895/2.1=75...(15) QD2 LEU 87 + QD2 LEU 73 OK 83 87 95 100 1.6-16.2 3134=87, 3110/2.1=58...(27) QD2 LEU 87 - QD2 LEU 373 far 7 87 8 - 3.4-09.4 QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.6-9.4 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.9-11.2 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 9.8-02.3 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 5 assignments used, quality = 0.41: ?HB3 LEU 73 + QD2 LEU 73 OK 41 87 100 47 2.0-3.2 3169/3067=12...(7) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.0-21.4 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 9.7-13.5 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 9.8-27.1 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 18 assignments used, quality = 0.98: QE MET 83 + QD2 LEU 73 OK 87 100 88 100 1.6-12.3 2937=71, 1635/2.1=59...(28) HB2 LEU 86 + QD2 LEU 73 OK 62 98 65 97 2.4-17.1 3.2/3068=55, 1.8/3065=47...(12) QB LEU 84 + QD2 LEU 73 OK 54 87 63 100 2.5-14.5 2.5/3067=57, 2938=48...(25) HG2 ARG 78 - QD2 LEU 73 far 12 99 13 - 3.4-11.8 HB2 LEU 86 - QD2 LEU 373 far 10 98 10 - 2.2-34.5 QE MET 83 - QD2 LEU 373 far 5 100 5 - 1.6-11.2 QB LEU 84 - QD2 LEU 373 far 4 87 5 - 3.4-18.2 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 5.1-7.9 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 6.0-14.1 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.0-7.5 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 7.1-9.9 HB2 ARG 108 - QD2 LEU 373 far 0 97 0 - 7.8-41.4 HB2 ARG 108 - QD2 LEU 73 far 0 97 0 - 8.3-19.2 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 8.3-11.2 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.3-12.5 HB2 LEU 45 - QD2 LEU 373 far 0 87 0 - 9.3-21.9 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 9.4-37.2 HG3 PRO 109 - QD2 LEU 373 far 0 72 0 - 9.5-36.0 Violated in 4 structures by 0.53 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.7-3.3 238=92, 3061/3068=47...(32) HD2 ARG 70 - QD2 LEU 73 far 5 99 5 - 4.7-7.8 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 8.7-12.4 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 9.3-12.7 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 9.7-30.8 Violated in 3 structures by 0.07 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.81: HA MET 83 + QD2 LEU 73 OK 81 92 88 100 1.8-15.4 2973=91, 3062/3068=64...(23) HA MET 83 - QD2 LEU 373 far 5 92 5 - 2.2-35.4 HD3 PRO 40 - QD2 LEU 373 far 0 79 0 - 7.2-23.3 HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 7.7-14.2 HD2 PRO 109 - QD2 LEU 373 far 0 91 0 - 9.1-37.7 Violated in 5 structures by 0.81 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 1 out of 6 assignments used, quality = 0.80: HA LEU 86 + QD2 LEU 73 OK 80 89 90 100 4.6-16.5 4.0/3068=88, 3.0/1101=86...(8) HA LEU 86 - QD2 LEU 373 far 13 89 15 - 4.0-34.1 HA GLU 76 - QD2 LEU 73 far 12 93 13 - 5.4-10.2 HA GLU 67 - QD2 LEU 73 far 2 99 3 - 5.6-9.4 HA3 GLY 39 - QD2 LEU 373 far 0 99 0 - 9.2-21.7 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 9.2-15.3 Violated in 16 structures by 1.18 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.98: HD1 TRP 72 + QD2 LEU 73 OK 95 96 100 100 2.9-5.2 227=88, 224/3.2=57...(15) H LEU 86 + QD2 LEU 73 OK 65 72 90 100 2.8-15.8 1101=73, 4.6/3068=51...(16) H LEU 86 - QD2 LEU 373 far 7 72 10 - 4.2-34.1 HZ PHE 47 - QD2 LEU 73 far 2 92 3 - 4.8-7.4 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 9.4-28.7 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 9.8-28.8 Violated in 2 structures by 0.06 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 4 out of 8 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.3-3.8 198=99, 2.5/207=74...(25) H TRP 72 + QD2 LEU 73 OK 68 70 100 98 2.9-5.3 4.6/106=50, 1341=48...(12) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.8-4.2 2.5/198=76, 2.4/218=70...(20) QE PHE 47 + QD2 LEU 73 OK 22 100 53 42 4.7-7.1 318/3133=19, 1926/2.1=16...(5) HH2 TRP 72 - QD2 LEU 373 far 3 64 5 - 4.7-29.5 HZ2 TRP 72 - QD2 LEU 373 far 0 99 0 - 6.3-30.4 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.9-9.7 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 8.0-13.9 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.95: H LEU 87 + QD2 LEU 73 OK 95 100 95 100 2.9-17.9 1102=100, 1106/3134=77...(14) H LEU 87 - QD2 LEU 373 far 10 100 10 - 4.4-32.1 H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.8-11.5 H ARG 46 - QD2 LEU 373 far 0 67 0 - 9.0-22.0 Violated in 2 structures by 0.70 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.7-4.6 106=99, 1928/2.1=77...(17) H ARG 78 - QD2 LEU 73 far 3 59 5 - 5.3-9.6 H ARG 108 - QD2 LEU 373 far 0 84 0 - 9.0-39.3 H ARG 78 - QD2 LEU 373 far 0 59 0 - 9.2-37.0 H LEU 73 - QD2 LEU 373 far 0 99 0 - 10.0-29.0 Violated in 9 structures by 0.14 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 3.5-5.0 4.9=100 H ARG 48 - QD2 LEU 73 far 0 87 0 - 7.8-10.9 H ARG 48 - QD2 LEU 373 far 0 87 0 - 8.7-24.1 Violated in 1 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 1.6-4.3 262=99, 2.8/198=88...(20) HE1 TRP 72 - QD2 LEU 373 far 0 98 0 - 7.7-30.2 Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 5 assignments used, quality = 0.96: H ALA 42 + QB ALA 42 OK 91 100 100 92 2.0-2.2 700=87, 4.4/698=17...(6) H ALA 43 + QB ALA 42 OK 58 78 100 74 2.3-3.0 698=42, 4.4/700=20...(8) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.6-17.3 HE21 GLN 71 - QB ALA 342 far 0 89 0 - 7.6-12.1 H VAL 119 - QB ALA 102 far 0 43 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.57: H GLN 101 + QB ALA 102 OK 57 61 100 93 4.4-4.9 457/3.0=65, 469/3448=40...(7) H GLY 127 - QB ALA 102 far 0 52 0 - 8.4-17.2 H LEU 68 - QB ALA 342 far 0 100 0 - 9.0-15.4 H LEU 68 - QB ALA 42 far 0 100 0 - 9.4-15.3 Violated in 20 structures by 0.61 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 2 out of 8 assignments used, quality = 0.96: H ARG 103 + QB ALA 102 OK 95 97 100 97 2.6-2.9 242=82, 2.9/3558=41...(12) H ILE 100 + QB ALA 102 OK 23 100 35 67 4.3-5.2 230/3.0=25, 242=15...(10) H TRP 72 - QB ALA 42 far 1 47 3 - 4.7-14.8 H TRP 72 - QB ALA 342 far 0 47 0 - 7.3-16.4 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.9-11.7 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.2-10.9 QE PHE 47 - QB ALA 342 far 0 67 0 - 8.3-04.0 HZ2 TRP 72 - QB ALA 342 far 0 67 0 - 8.9-19.6 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 = 0.97: H ALA 102 + QB ALA 102 OK 97 99 100 98 2.0-2.2 1210=96, 4.5/242=21...(10) H LEU 45 - QB ALA 42 poor 19 47 40 - 4.2-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 4.9-6.2 H LEU 45 - QB ALA 342 far 0 47 0 - 8.3-12.9 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 3 out of 5 assignments used, quality = 0.94: HG2 GLN 101 + QB ALA 102 OK 75 100 75 100 3.2-6.1 4097=54, 1.8/4091=53...(17) HB2 PRO 98 + QB ALA 102 OK 60 81 100 74 3.8-5.2 2.3/3448=56, ~3437=32, ~484=13 QG GLN 105 + QB ALA 102 OK 40 78 53 98 3.8-6.7 ~1587=55, 4.3/1218=42...(11) HG2 GLU 76 - QB ALA 402 far 0 98 0 - 8.7-41.9 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 9.5-14.3 Violated in 1 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 11 assignments used, quality = 0.84: QD ARG 46 + QB ALA 42 OK 64 99 95 68 1.9-8.5 694/3.7=41, 1580/2.1=32...(4) QD ARG 103 + QB ALA 102 OK 55 66 100 83 2.0-5.2 445/3558=59, 5.4/242=39...(4) QD ARG 46 - QB ALA 342 far 5 99 5 - 2.0-01.9 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.9-9.3 HA LEU 73 - QB ALA 42 far 0 96 0 - 6.9-15.0 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.2-9.6 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 7.3-18.4 HB2 PHE 47 - QB ALA 342 far 0 68 0 - 8.0-13.6 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 8.3-15.0 HB2 PHE 50 - QB ALA 42 far 0 96 0 - 9.9-13.0 HB2 PHE 50 - QB ALA 342 far 0 96 0 - 9.9-13.0 Violated in 2 structures by 0.06 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 8 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-4.2 4.0=100 HB3 LEU 68 - HD3 ARG 44 far 5 92 5 - 5.5-11.4 ?HB3 LEU 73 - HD3 ARG 44 far 1 58 3 - 6.2-11.8 HB2 ARG 44 - HD3 ARG 344 far 0 63 0 - 7.1-46.9 HB3 ARG 78 - HD3 ARG 44 far 0 100 0 - 8.0-21.7 HG3 ARG 70 - HD3 ARG 44 far 0 100 0 - 9.1-14.1 QG ARG 108 - HD3 ARG 44 far 0 100 0 - 9.2-23.3 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 5 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.4-3.0 3.0=100 HG2 ARG 44 - HD3 ARG 344 far 5 95 5 - 5.6-47.7 ?HB3 LEU 73 - HD3 ARG 44 far 2 85 3 - 6.2-11.8 QD2 LEU 65 - HD3 ARG 44 far 2 85 3 - 6.1-10.6 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 2 out of 7 assignments used, quality = 0.96: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.1-3.8 4.0=100 QD1 LEU 73 + HD3 ARG 44 OK 46 100 70 66 3.5-8.7 195/186=26, 261/1836=24...(7) QD1 LEU 73 - HD3 ARG 344 far 0 100 0 - 7.2-26.2 HB3 ARG 44 - HD3 ARG 344 far 0 92 0 - 7.8-48.2 QD2 LEU 62 - HD3 ARG 44 far 0 99 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 ARG 44 - HD3 ARG 344 far 2 100 3 - 6.2-48.7 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 5 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD2 ARG 44 - HD3 ARG 344 far 5 97 5 - 4.5-50.2 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 7.8-16.0 HD3 ARG 70 - HD3 ARG 44 far 0 60 0 - 7.9-15.7 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.2-16.4 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 16 92 18 - 3.0-10.0 HD3 ARG 44 - HD2 ARG 344 far 5 99 5 - 4.5-50.2 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 7.5-22.3 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 7.7-13.2 HB2 CYS 69 - HD2 ARG 344 far 0 92 0 - 8.9-50.1 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 8 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.2-3.9 4.0=100 HB3 LEU 68 - HD2 ARG 44 far 2 96 3 - 4.4-12.0 HB2 ARG 44 - HD2 ARG 344 far 0 71 0 - 5.8-47.6 HB3 ARG 78 - HD2 ARG 44 far 0 100 0 - 7.5-20.9 QG ARG 108 - HD2 ARG 44 far 0 100 0 - 8.8-24.1 HG3 ARG 70 - HD2 ARG 44 far 0 100 0 - 9.4-14.2 Violated in 1 structures by 0.01 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 poor 17 87 20 - 3.7-10.2 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 9.2-24.0 HB3 ARG 44 - HB2 ARG 344 far 0 100 0 - 9.7-45.6 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 34 68 68 74 3.6-10.9 5.3/256=36, 2643/4.1=34...(5) QB PRO 40 - HB2 ARG 44 poor 8 100 25 32 4.3-8.2 251/256=11, 1812/1.8=9...(5) HB3 TRP 72 - HB2 ARG 344 far 0 68 0 - 7.8-45.2 HA ARG 44 - HB2 ARG 344 far 0 100 0 - 9.4-44.6 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.2-3.9 4.0=100 HD2 ARG 44 - HB2 ARG 344 far 5 98 5 - 5.8-47.6 HD3 ARG 70 - HB2 ARG 44 far 0 63 0 - 7.8-18.1 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.4-18.6 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 9.3-17.2 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 2 assignments used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.6-4.1 1.8/1810=88, 4.0/1846=53...(9) HB3 PHE 47 - HA ARG 344 far 0 100 0 - 7.7-43.2 Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.96: HB2 PHE 47 + HA ARG 44 OK 96 99 100 96 3.5-5.4 1.8/1809=71, 674/1846=49...(8) QD ARG 46 - HA ARG 44 far 5 71 8 - 5.5-7.3 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.1-9.0 QD ARG 46 - HA ARG 344 far 0 71 0 - 7.1-22.4 HB2 PHE 47 - HA ARG 344 far 0 99 0 - 8.8-43.1 Violated in 13 structures by 0.23 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 6 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 7 89 8 - 5.6-10.0 HG3 ARG 78 - HB3 ARG 44 far 0 85 0 - 8.2-23.8 HB2 ARG 44 - HB3 ARG 344 far 0 100 0 - 9.7-45.6 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 39 68 63 90 3.3-9.8 2643/4.1=32, 3.9/226=29...(12) QB PRO 40 - HB3 ARG 44 poor 17 100 35 50 3.8-8.2 1567/226=25...(7) HB3 TRP 72 - HB3 ARG 344 far 2 68 3 - 6.3-46.5 HA ARG 44 - HB3 ARG 344 far 0 100 0 - 8.5-45.9 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 2 out of 6 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.1-3.8 4.0=100 HB2 CYS 69 + HB3 ARG 44 OK 38 92 65 64 2.0-9.3 1826/3.0=24, 1149/3.0=24...(8) HD3 ARG 44 - HB3 ARG 344 far 0 99 0 - 7.8-48.2 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 8.6-11.4 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 9.1-21.2 HB3 ASP 37 - HB3 ARG 44 far 0 76 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 44 - HB3 ARG 344 far 0 100 0 - 8.3-47.4 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 5 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 44 - HD2 ARG 344 far 5 100 5 - 4.2-48.4 QD2 LEU 65 - HD2 ARG 44 far 5 99 5 - 5.6-11.3 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 44 - HD2 ARG 344 far 5 99 5 - 5.0-49.4 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 0 out of 14 assignments used, quality = 0.00: HB2 LEU 86 - HD2 ARG 44 far 4 85 5 - 5.3-27.3 HB2 LEU 45 - HD2 ARG 44 far 2 97 3 - 5.6-8.8 QE MET 83 - HD2 ARG 44 far 0 63 0 - 6.0-20.2 QD LYS 80 - HD2 ARG 344 far 0 100 0 - 6.4-42.1 HG2 ARG 78 - HD2 ARG 44 far 0 76 0 - 6.6-21.2 HG LEU 89 - HD2 ARG 44 far 0 93 0 - 7.1-26.7 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 7.5-22.3 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 7.9-38.7 QE MET 83 - HD2 ARG 344 far 0 63 0 - 8.3-30.7 HB2 LEU 86 - HD2 ARG 344 far 0 85 0 - 8.3-57.8 HB2 LEU 45 - HD2 ARG 344 far 0 97 0 - 8.5-42.7 QD LYS 80 - HD2 ARG 44 far 0 100 0 - 9.9-18.0 Violated in 20 structures by 1.86 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 93 - HD2 ARG 44 far 0 83 0 - 6.9-23.6 QG PRO 75 - HD2 ARG 44 far 0 97 0 - 7.4-14.9 QB ARG 70 - HD2 ARG 44 far 0 100 0 - 7.5-12.1 QB GLN 82 - HD2 ARG 344 far 0 78 0 - 7.5-45.0 QB GLU 76 - HD2 ARG 44 far 0 93 0 - 9.0-17.1 Violated in 20 structures by 4.67 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: HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 7.0-21.9 HB2 MET 83 - HD3 ARG 344 far 0 90 0 - 8.2-56.4 HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 8.3-22.3 HG3 GLU 81 - HD3 ARG 44 far 0 90 0 - 9.4-23.4 HG3 GLU 67 - HD3 ARG 44 far 0 87 0 - 9.8-14.5 Violated in 20 structures by 3.52 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 7 assignments used, quality = 0.99: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-3.0 3.0=100 QD1 LEU 73 + HG3 ARG 44 OK 43 73 93 63 4.0-9.0 195/199=34, 261/263=27...(4) ?HB3 LEU 73 - HG3 ARG 44 far 2 43 5 - 6.8-12.6 QD1 LEU 73 - HG3 ARG 344 far 0 73 0 - 7.3-25.6 HB3 ARG 44 - HG3 ARG 344 far 0 97 0 - 8.3-47.4 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 9.0-13.5 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 2 95 3 - 5.7-9.9 HG2 ARG 44 - HG3 ARG 344 far 0 99 0 - 6.4-46.9 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 7 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - HG3 ARG 44 far 2 89 3 - 6.7-9.7 HG3 ARG 78 - HG3 ARG 44 far 2 85 3 - 6.3-24.2 HB2 ARG 44 - HG3 ARG 344 far 0 100 0 - 8.0-46.1 HB3 LEU 68 - HG3 ARG 344 far 0 89 0 - 8.6-45.0 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 2 out of 11 assignments used, quality = 0.84: QB ALA 43 + HG3 ARG 44 OK 78 85 100 92 3.1-6.1 3.7/707=67, 1825/3.0=43...(7) HG LEU 45 + HG3 ARG 44 OK 29 71 63 66 3.9-8.8 5.3/692=48, 1825/3.0=21 QG ARG 48 - HG3 ARG 44 lone 1 63 60 1 4.1-8.3 QB ALA 43 - HG3 ARG 344 far 0 85 0 - 7.2-20.5 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.9-16.0 QB ALA 95 - HG3 ARG 44 far 0 78 0 - 7.9-25.3 QG ARG 48 - HG3 ARG 344 far 0 63 0 - 8.2-28.3 HG LEU 45 - HG3 ARG 344 far 0 71 0 - 8.9-41.6 QG ARG 74 - HG3 ARG 344 far 0 100 0 - 9.2-33.9 Violated in 5 structures by 0.06 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 13 assignments used, quality = 0.98: QB ALA 43 + HB3 ARG 44 OK 97 99 100 98 3.7-5.3 1655/4.1=74, 1824/3.0=41...(12) HG LEU 45 + HB3 ARG 44 OK 48 95 68 76 3.5-7.8 1949/4.6=62, 722/708=20...(4) QG ARG 48 - HB3 ARG 44 lone 1 90 35 4 3.8-8.0 748/147=2 QB ALA 43 - HB3 ARG 344 far 0 99 0 - 6.8-20.0 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 7.9-15.5 QG ARG 48 - HB3 ARG 344 far 0 90 0 - 7.9-27.9 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 8.3-13.6 HG LEU 45 - HB3 ARG 344 far 0 95 0 - 8.9-41.2 QB ALA 95 - HB3 ARG 44 far 0 97 0 - 9.1-23.7 HG2 LYS 80 - HB3 ARG 344 far 0 83 0 - 9.5-57.6 QG ARG 74 - HB3 ARG 344 far 0 90 0 - 9.8-33.4 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 2 out of 6 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-2.9 3.0=100 HB2 CYS 69 + HG3 ARG 44 OK 45 92 88 56 2.9-9.2 1149/4.0=19, 1813/3.0=17...(6) HD3 ARG 44 - HG3 ARG 344 far 2 99 3 - 6.2-48.7 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 7.7-22.6 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 7.9-11.3 HB2 CYS 69 - HG3 ARG 344 far 0 92 0 - 9.2-48.5 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.7 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 30 68 53 83 3.3-10.2 5.3/263=39, 6.5/199=34...(7) QB PRO 40 - HG3 ARG 44 poor 14 100 38 37 3.1-9.3 251/263=12, 1629/1824=11...(6) HB3 TRP 72 - HG3 ARG 344 far 2 68 3 - 4.9-47.1 HA ARG 44 - HG3 ARG 344 far 0 100 0 - 8.7-46.4 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 5 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 44 - HG3 ARG 344 far 5 100 5 - 5.0-49.4 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 8.4-16.5 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 8.8-17.9 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 9.1-16.9 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 44 - HG2 ARG 344 far 0 100 0 - 6.4-46.9 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 2.2-3.7 4.0=100 HB3 TRP 72 - HG2 ARG 44 poor 12 68 33 56 3.7-9.5 2643/5.0=26, 1827/1.8=16...(4) QB PRO 40 - HG2 ARG 44 poor 7 100 35 21 3.2-9.7 1827/1.8=8, 1812/3.0=7...(4) HB3 TRP 72 - HG2 ARG 344 far 0 68 0 - 6.5-46.1 HA ARG 44 - HG2 ARG 344 far 0 100 0 - 8.9-45.4 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 poor 13 98 30 46 3.6-9.1 1826/1.8=15, 1149/4.0=12...(6) HD3 ARG 44 - HG2 ARG 344 far 0 100 0 - 5.6-47.7 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 6.9-11.8 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 9.1-23.6 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.62: HD1 TRP 72 + HD3 ARG 44 OK 51 68 75 99 2.9-10.7 2.6/1836=76, 5.0/186=53...(10) HZ PHE 47 + HD3 ARG 44 OK 23 76 40 76 4.0-8.8 1842/5.4=33, 648/2.9=31...(5) H LEU 86 - HD3 ARG 44 far 12 95 13 - 6.0-23.8 HD1 TRP 72 - HD3 ARG 344 far 3 68 5 - 3.7-51.1 H LEU 86 - HD3 ARG 344 far 0 95 0 - 7.2-56.5 HZ PHE 47 - HD3 ARG 344 far 0 76 0 - 9.4-50.1 Violated in 8 structures by 0.34 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 7 assignments used, quality = 0.99: HH2 TRP 72 + HD3 ARG 44 OK 89 92 98 100 1.9-5.7 184/1.8=83, 2.5/186=70...(10) HZ2 TRP 72 + HD3 ARG 44 OK 82 87 95 100 2.4-8.1 185/1.8=81, 186=68...(13) QE PHE 47 + HD3 ARG 44 OK 59 93 73 87 2.4-7.0 ~1837=48, 1838/1.8=21...(10) HH2 TRP 72 - HD3 ARG 344 far 7 92 8 - 3.3-51.3 HZ2 TRP 72 - HD3 ARG 344 far 4 87 5 - 2.0-52.7 QE PHE 47 - HD3 ARG 344 far 0 93 0 - 7.7-32.7 H GLU 67 - HD3 ARG 44 far 0 100 0 - 9.1-14.3 Violated in 1 structures by 0.02 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 2.9-5.3 715/4.0=78, 6.1=67...(9) H ARG 44 - HD3 ARG 344 far 0 71 0 - 8.8-46.1 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 3 assignments used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HE ARG 44 - HD3 ARG 344 far 2 100 3 - 5.5-49.1 H LEU 65 - HD3 ARG 44 far 0 100 0 - 9.6-15.4 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 = 0.89: HE1 TRP 72 + HD3 ARG 44 OK 89 97 93 100 2.0-10.0 2.8/186=73, ~185=69...(14) HE1 TRP 72 - HD3 ARG 344 far 5 97 5 - 2.1-52.6 Violated in 5 structures by 0.41 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.58: QD PHE 47 + HD2 ARG 44 OK 58 99 90 66 2.4-7.1 2.2/1838=24, 303/3.0=23...(5) QD PHE 47 - HD2 ARG 344 far 0 99 0 - 8.0-31.5 HE21 GLN 105 - HD2 ARG 44 far 0 100 0 - 9.0-26.0 Violated in 14 structures by 0.64 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 7 assignments used, quality = 0.99: HH2 TRP 72 + HD2 ARG 44 OK 87 92 95 100 2.0-6.6 2.5/185=74, 184=74...(7) HZ2 TRP 72 + HD2 ARG 44 OK 82 87 95 100 2.3-8.8 185=72, 199/3.0=70...(11) QE PHE 47 + HD2 ARG 44 OK 67 93 80 90 2.7-7.9 2.2/1837=68, 1833/1.8=22...(7) HH2 TRP 72 - HD2 ARG 344 far 5 92 5 - 3.7-51.9 HZ2 TRP 72 - HD2 ARG 344 far 4 87 5 - 2.2-53.0 QE PHE 47 - HD2 ARG 344 far 0 93 0 - 7.2-33.4 H GLU 67 - HD2 ARG 44 far 0 100 0 - 9.1-14.9 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 4 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 HE ARG 44 - HD2 ARG 344 far 5 93 5 - 4.2-50.0 H ARG 66 - HD2 ARG 44 far 0 60 0 - 8.6-14.9 H LEU 65 - HD2 ARG 44 far 0 87 0 - 9.1-16.0 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 2 assignments used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.4-4.3 4.6=100 H LEU 93 - HB2 ARG 44 far 0 98 0 - 8.6-23.1 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 2.2-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.80: HZ PHE 47 + HA ARG 44 OK 69 92 85 89 4.0-8.8 5.8/1810=45, 5.8/1809=43...(6) HD1 TRP 72 + HA ARG 44 OK 34 87 40 98 3.2-10.6 54/3.0=74, ~256=41...(11) HD1 TRP 72 - HA ARG 344 far 4 87 5 - 6.1-48.2 H LEU 86 - HA ARG 44 far 0 100 0 - 9.1-24.6 H LEU 86 - HA ARG 344 far 0 100 0 - 9.2-54.3 Violated in 13 structures by 0.38 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 3 out of 7 assignments used, quality = 0.98: QE PHE 47 + HA ARG 44 OK 90 97 95 97 2.1-7.0 4.5/1810=60, 4.5/1809=56...(10) HZ2 TRP 72 + HA ARG 44 OK 76 99 78 99 2.1-8.3 199/4.0=71, 185/5.4=55...(11) H TRP 72 + HA ARG 44 OK 29 95 55 55 5.2-10.7 1652/1629=28, 283/3.0=15...(6) HZ2 TRP 72 - HA ARG 344 far 5 99 5 - 3.7-50.1 H GLU 67 - HA ARG 44 far 0 60 0 - 8.4-12.7 H TRP 72 - HA ARG 344 far 0 95 0 - 9.2-46.4 QE PHE 47 - HA ARG 344 far 0 97 0 - 9.5-30.8 Violated in 1 structures by 0.08 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.3-3.5 3.6=100 H LEU 45 - HA ARG 344 far 0 93 0 - 7.7-42.0 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 3.0=100 H ARG 44 - HA ARG 344 far 0 89 0 - 7.6-43.8 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 3.2-4.3 676=76, 397/663=73...(8) H PHE 47 - HA ARG 344 far 0 100 0 - 7.3-41.5 Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.4-5.1 663=99, 126/3.6=92...(6) H ARG 46 - HA ARG 344 far 5 99 5 - 6.7-40.0 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 3 assignments used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.8-4.3 4.6=100 H LEU 93 - HB3 ARG 44 far 0 63 0 - 8.5-23.0 H LEU 45 - HB3 ARG 344 far 0 100 0 - 9.9-42.9 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.6 4.1=100 H ARG 44 - HB3 ARG 344 far 0 100 0 - 9.8-44.7 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 = 0.94: H LEU 45 + HG2 ARG 44 OK 94 100 100 94 2.1-5.0 692/1.8=84, 124/5.0=62, ~147=5 H LEU 93 - HG2 ARG 44 far 0 83 0 - 8.3-25.9 H LEU 45 - HG2 ARG 344 far 0 100 0 - 9.4-42.5 Violated in 1 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.95: QD PHE 92 + HA LEU 62 OK 95 100 95 100 2.4-11.1 147/147=69, 107=59...(16) HZ PHE 92 - HA LEU 62 far 6 63 10 - 4.9-10.3 QD PHE 92 - HA LEU 362 far 5 100 5 - 2.4-37.2 HZ PHE 92 - HA LEU 362 far 3 63 5 - 5.5-54.7 H PHE 50 - HA LEU 45 far 0 52 0 - 6.7-7.7 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.8-8.9 HE22 GLN 59 - HA LEU 362 far 0 99 0 - 7.3-53.5 H LEU 96 - HA LEU 62 far 0 92 0 - 7.6-17.1 H LEU 96 - HA LEU 362 far 0 92 0 - 8.9-52.0 H PHE 50 - HA LEU 62 far 0 71 0 - 9.0-10.5 Violated in 3 structures by 0.34 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 4 assignments used, quality = 1.00: H TRP 72 + HA LEU 73 OK 95 96 100 100 4.5-4.9 291/3.5=79, 315/3.0=74...(7) HZ2 TRP 72 + HA LEU 73 OK 91 99 93 99 4.1-7.2 198/1783=87, 194/2650=76...(11) QE PHE 47 - HA LEU 73 far 0 97 0 - 8.0-10.7 HZ2 TRP 72 - HA LEU 373 far 0 99 0 - 9.8-56.0 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 3 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.6-2.9 3.0=100 H ARG 108 - HA LEU 373 far 0 76 0 - 8.0-66.8 H ARG 108 - HA LEU 73 far 0 76 0 - 9.9-25.9 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 1 assignment used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 3.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.9 3.0=100 HE21 GLN 71 - HA LEU 118 far 0 99 0 - 6.9-28.1 H GLU 114 - HA LEU 118 far 0 63 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.75: H GLY 121 + HA LEU 118 OK 75 78 100 96 3.0-3.8 619=77, 1320/4.6=26...(8) H GLY 128 - HA LEU 118 far 10 100 10 - 4.6-14.5 H VAL 104 - HA LEU 118 far 0 78 0 - 6.6-8.4 H ALA 115 - HA LEU 118 far 0 100 0 - 7.1-8.0 H ARG 70 - HA LEU 118 far 0 87 0 - 9.6-23.0 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 1.8-4.3 5.6=89, 1.7/1859=87, 446/1860=52 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.77: HE21 GLN 91 + HA GLN 91 OK 77 81 100 96 2.0-4.2 5.6=76, 1.7/1858=75...(4) HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.9-8.2 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 7.6-13.4 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.99: H ALA 95 + HA GLN 91 OK 99 100 100 99 4.0-4.9 3.5/3220=80, 426/3.6=64...(7) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.3-9.4 Violated in 1 structures by 0.00 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.99: H GLY 94 + HA GLN 91 OK 97 100 100 97 3.3-4.1 2.9/3220=66, 435=49...(6) H GLU 90 + HA GLN 91 OK 49 63 100 78 4.9-5.4 403/3.0=45, ~1157=28...(5) Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.90: H LEU 93 + HA GLN 91 OK 90 92 100 98 4.2-5.5 421/3.6=79, 438/1861=48...(6) H LEU 45 - HA GLN 91 far 0 99 0 - 8.3-31.4 H LEU 62 - HA GLN 91 far 0 100 0 - 9.6-17.5 Violated in 2 structures by 0.01 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 100 100 100 100 3.1-4.0 1188/3332=69...(16) QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.4-4.1 148/3332=63, 3284/389=40...(19) HE22 GLN 59 - HA LEU 93 far 0 87 0 - 7.8-12.4 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 101 + HA LEU 93 OK 100 100 100 100 2.9-4.4 1199/3.0=71...(15) H ALA 95 + HA LEU 93 OK 100 100 100 100 3.5-4.6 423/3.6=89, 1111/3274=82...(19) HE21 GLN 59 - HA LEU 93 far 0 100 0 - 7.5-12.6 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.4-3.5 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 6.8-7.8 H ALA 117 - HA LEU 93 far 0 100 0 - 8.7-10.4 H ALA 61 - HA LEU 93 far 0 68 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 8.6-13.6 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 4 78 5 - 5.0-6.8 HA ALA 43 - HB3 LEU 345 far 0 78 0 - 6.3-35.8 Violated in 20 structures by 2.19 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.6-4.1 4.4=98, 1872/1.8=83...(9) H ARG 46 - HB3 LEU 345 far 0 93 0 - 6.0-34.7 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 2.3-3.6 3.7=100 H LEU 45 - HB3 LEU 345 far 0 99 0 - 7.0-36.6 Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 2 out of 7 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.2-3.6 883=99, 885/1.8=73...(13) H LEU 45 + HB2 LEU 45 OK 93 93 100 99 2.1-3.5 3.7=77, 687/1.8=45...(16) H GLN 64 - HB2 LEU 62 far 15 100 15 - 4.7-5.6 H LEU 45 - HB2 LEU 345 far 0 93 0 - 7.6-36.8 H LEU 93 - HB2 LEU 362 far 0 98 0 - 7.6-56.4 H LEU 93 - HB2 LEU 62 far 0 98 0 - 7.6-12.3 H LEU 62 - HB2 LEU 362 far 0 99 0 - 8.4-53.7 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 2 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.3-3.5 4.4=83, 667/1.8=81...(10) H ARG 46 - HB2 LEU 345 far 0 93 0 - 5.8-34.8 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 2 out of 10 assignments used, quality = 0.98: HA GLN 59 + HB3 LEU 62 OK 94 100 95 99 2.5-5.5 2196/3.2=57, 877/885=55...(16) HA PRO 112 + HB3 LEU 62 OK 58 76 78 99 2.7-10.1 3746/3.2=39, 3745/3.2=38...(20) HA LEU 89 - HB3 LEU 62 far 6 81 8 - 4.7-12.7 HA GLN 59 - HB3 LEU 362 far 0 100 0 - 5.8-56.3 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 6.8-10.2 HA PRO 112 - HB3 LEU 362 far 0 76 0 - 7.6-58.1 HA GLN 82 - HB3 LEU 62 far 0 100 0 - 8.4-20.5 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 8.9-16.0 HA LEU 89 - HB3 LEU 362 far 0 81 0 - 9.2-58.7 QA GLY 121 - HB3 LEU 62 far 0 83 0 - 9.9-14.0 Violated in 2 structures by 0.04 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 3 out of 12 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.3-4.6 2198=64, 877/883=62...(15) HA ARG 46 + HB2 LEU 45 OK 69 73 98 97 3.9-5.4 3.0/1872=58, ~667=42...(10) HA PRO 112 + HB2 LEU 62 OK 58 76 78 99 2.6-10.1 3746/3.2=40, 3745/3.2=38...(18) HA ARG 46 - HB2 LEU 345 far 0 73 0 - 6.2-35.1 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 6.4-12.6 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 6.5-58.2 HA GLN 59 - HB2 LEU 362 far 0 100 0 - 6.8-56.4 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 6.9-12.0 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.4-10.6 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 7.8-58.5 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 9.4-62.6 HA GLN 82 - HB2 LEU 62 far 0 100 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.49: HA ALA 43 + HB2 LEU 45 OK 49 78 88 71 4.4-5.7 1583=34, 680/3.7=24...(6) HA ALA 43 - HB2 LEU 345 far 0 78 0 - 7.0-36.0 HD2 PRO 75 - HB2 LEU 62 far 0 68 0 - 9.5-17.9 Violated in 20 structures by 1.28 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 2 out of 5 assignments used, quality = 0.97: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.2-3.6 4.1=88, 883/1.8=87...(15) H GLN 64 + HB3 LEU 62 OK 37 100 50 75 4.7-5.8 180/901=59, 2294/3.0=24...(4) H LEU 93 - HB3 LEU 62 far 0 100 0 - 6.5-12.0 H LEU 62 - HB3 LEU 362 far 0 96 0 - 7.2-53.4 H LEU 93 - HB3 LEU 362 far 0 100 0 - 8.6-56.5 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.2-3.5 899=96, 901/1.8=86...(7) H ALA 117 - HB2 LEU 62 far 4 78 5 - 5.4-8.6 H ALA 117 - HB2 LEU 362 far 0 78 0 - 7.2-62.2 H ALA 63 - HB2 LEU 362 far 0 97 0 - 9.2-53.7 H GLU 90 - HB2 LEU 62 far 0 98 0 - 9.4-16.0 H THR 56 - HB2 LEU 62 far 0 78 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 3.9-5.1 1882/1.8=83, 4006/3.2=82...(10) Violated in 9 structures by 0.10 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 2.9-4.3 4.5=99, 593/1327=82...(17) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.3-4.0 4006/3.2=78, 1879/1.8=73...(11) Violated in 0 structures by 0.00 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.97: H ARG 123 + HB2 LEU 122 OK 97 98 100 99 2.3-4.0 4.5=99 H LEU 118 - HB2 LEU 122 far 10 83 13 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.2-4.6 1319=87, 617/3986=83...(12) H VAL 104 + HB2 LEU 122 OK 59 98 98 62 3.9-6.3 726/3.2=27, 4.7/568=19...(5) H GLY 128 - HB2 LEU 122 poor 17 89 40 49 4.0-13.0 3996/3.2=46, ~4003=5 H ALA 115 - HB2 LEU 122 far 0 97 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 7 assignments used, quality = 0.85: HA LEU 86 + HB3 LEU 89 OK 85 100 88 97 3.8-6.9 1888/1.8=71...(6) HA LEU 86 - HB3 LEU 389 far 0 100 0 - 8.6-64.1 HA GLU 76 - HB3 LEU 89 far 0 100 0 - 9.0-19.5 Violated in 18 structures by 0.61 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.43: HA LEU 86 + HB2 LEU 89 OK 43 97 48 93 3.6-7.2 1886/1.8=70, 3088/4.0=52...(4) HA GLU 76 - HB2 LEU 89 far 0 99 0 - 8.1-19.8 HA LEU 86 - HB2 LEU 389 far 0 97 0 - 9.3-64.2 Violated in 19 structures by 1.26 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 2.4-4.0 4.6=100 H GLY 94 - HB2 LEU 89 far 2 96 3 - 5.4-8.6 H ALA 117 - HB2 LEU 89 far 0 100 0 - 7.4-12.3 H VAL 77 - HB2 LEU 89 far 0 87 0 - 7.9-18.5 H VAL 77 - HB2 LEU 389 far 0 87 0 - 8.4-67.8 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.2-4.0 4.6=100 H GLY 94 - HB3 LEU 89 far 11 87 13 - 5.0-8.0 H ALA 117 - HB3 LEU 89 far 0 100 0 - 7.7-12.4 H VAL 77 - HB3 LEU 389 far 0 73 0 - 8.6-67.7 H VAL 77 - HB3 LEU 89 far 0 73 0 - 8.6-17.9 H ALA 63 - HB3 LEU 89 far 0 60 0 - 9.7-15.5 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 2.0-3.2 2.1/1895=94, 2.1/1896=94...(15) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-3.0 2.1/1896=91, 2.1/1894=89...(15) 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 2.1/1895=92, 2.1/1894=89...(9) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 4 out of 15 assignments used, quality = 0.99: QE MET 83 +?HB3 LEU 73 OK 90 100 90 100 1.6-14.6 2937/1894=87...(15) QB LEU 84 +?HB3 LEU 73 OK 78 95 83 99 2.5-16.2 2938/1894=78...(9) HG2 ARG 70 +?HB3 LEU 73 OK 59 73 83 98 4.3-6.4 4.1/1904=68, 3659/999=52...(7) HB3 ARG 74 +?HB3 LEU 73 OK 42 60 93 75 5.0-6.2 4.1/999=56, 4.8/2681=23...(4) HG2 ARG 78 -?HB3 LEU 73 far 13 100 13 - 5.2-11.5 QE MET 83 -?HB3 LEU 373 far 5 100 5 - 1.9-32.5 HB2 LEU 86 -?HB3 LEU 373 far 5 100 5 - 4.8-60.4 QB LEU 84 -?HB3 LEU 373 far 5 95 5 - 2.4-42.4 QD LYS 80 -?HB3 LEU 73 far 3 65 5 - 5.4-11.3 HB2 LEU 86 -?HB3 LEU 73 far 2 100 3 - 5.4-19.1 Violated in 1 structures by 0.03 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 2 out of 5 assignments used, quality = 0.91: HG3 MET 83 +?HB3 LEU 73 OK 88 98 90 100 2.8-16.6 2956/1894=83...(10) QB GLN 71 +?HB3 LEU 73 OK 26 87 38 81 6.1-7.9 751/753=63, 3.4/278=47 HG3 MET 83 -?HB3 LEU 373 far 5 98 5 - 4.9-60.5 QG GLU 90 -?HB3 LEU 373 far 4 85 5 - 6.3-40.9 Violated in 5 structures by 0.20 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-3.0 3.0/753=95, 3.0/1900=94...(10) HD2 ARG 70 +?HB3 LEU 73 OK 70 100 73 97 2.2-7.5 5.1/1904=54, 2606/999=41...(11) 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 5 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...(14) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 9.0-11.4 HG LEU 65 - HB2 LEU 73 far 0 98 0 - 10.0-13.9 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 5 assignments used, quality = 0.98: HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 74 97 100 76 1.8-1.8 754/4.0=28, 236/3.0=24...(10) HG LEU 73 +?HB3 LEU 73 OK 63 69 100 91 2.3-3.0 2.1/1920=44, 2.1/243=39...(9) QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 7 out of 30 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 95 100 95 100 1.5-14.3 2937/3.2=77, 1635/3.2=72...(20) QE MET 83 +?HB3 LEU 73 OK 75 90 90 92 1.6-14.6 2937/243=39...(9) QB LEU 84 + HB2 LEU 73 OK 73 95 78 100 2.4-16.4 2999/1.8=94, 2938/3.2=68...(20) QB LEU 84 +?HB3 LEU 73 OK 48 83 83 70 2.5-16.2 2938/243=36...(5) HG2 ARG 70 +?HB3 LEU 73 OK 33 62 78 69 4.3-6.4 3659/998=35, 4.1/1905=30...(5) HB3 ARG 74 +?HB3 LEU 73 OK 27 50 90 61 5.0-6.2 4.1/998=38, 4.8/2679=29 HB3 ARG 74 + HB2 LEU 73 OK 25 60 63 66 4.7-6.9 4.1/998=30, 4.8/2679=23...(6) HB2 LEU 86 - HB2 LEU 73 far 17 100 18 - 5.5-19.0 HG2 ARG 70 - HB2 LEU 73 poor 17 73 23 - 4.1-7.9 HG2 ARG 78 -?HB3 LEU 73 far 11 92 13 - 5.2-11.5 QE MET 83 - HB2 LEU 373 far 5 100 5 - 1.6-33.4 HB2 LEU 86 - HB2 LEU 373 far 5 100 5 - 4.0-61.2 QB LEU 84 - HB2 LEU 373 far 5 95 5 - 3.5-41.5 QE MET 83 -?HB3 LEU 373 far 5 90 5 - 1.9-32.5 HB2 LEU 86 -?HB3 LEU 373 far 5 91 5 - 4.8-60.4 QB LEU 84 -?HB3 LEU 373 far 4 83 5 - 2.4-42.4 QD LYS 80 -?HB3 LEU 73 far 3 55 5 - 5.4-11.3 HG2 ARG 78 - HB2 LEU 73 lone 2 100 23 10 3.8-10.8 2951/1903=10 HB2 LEU 86 -?HB3 LEU 73 far 2 91 3 - 5.4-19.1 QD LYS 80 - HB2 LEU 73 far 2 65 3 - 5.8-11.2 HB2 ARG 108 - HB2 LEU 373 far 0 100 0 - 6.3-69.3 HB2 ARG 108 - HB2 LEU 73 far 0 100 0 - 7.4-24.0 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 7.9-20.5 QD LYS 80 - HB2 LEU 373 far 0 65 0 - 9.0-44.5 Violated in 1 structures by 0.02 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 25 assignments used, quality = 0.92: HG3 MET 83 + HB2 LEU 73 OK 84 93 90 100 1.8-16.3 2956/3.2=61, ~2961=46...(28) HG3 MET 83 +?HB3 LEU 73 OK 53 82 90 72 2.8-16.6 2956/243=34...(5) QB GLN 71 -?HB3 LEU 73 far 9 90 10 - 6.1-7.9 QG GLU 90 - HB2 LEU 373 far 5 100 5 - 5.8-41.3 QB GLN 71 - HB2 LEU 73 far 5 100 5 - 6.2-8.2 QB GLU 85 - HB2 LEU 373 far 5 95 5 - 5.6-45.4 HG3 MET 83 - HB2 LEU 373 far 5 93 5 - 3.7-59.2 HG3 MET 83 -?HB3 LEU 373 far 4 82 5 - 4.9-60.5 QG GLU 90 -?HB3 LEU 373 far 2 91 3 - 6.3-40.9 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 6.9-12.5 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 7.9-11.0 QB GLU 114 - HB2 LEU 373 far 0 78 0 - 8.3-46.8 QB GLU 114 - HB2 LEU 73 far 0 78 0 - 8.5-16.3 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 8.6-19.5 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 9.2-11.7 HG2 PRO 109 - HB2 LEU 373 far 0 57 0 - 9.3-63.5 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 9.7-20.5 Violated in 3 structures by 0.63 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 1.7-4.1 319/753=85, 2610/999=68...(12) Violated in 1 structures by 0.02 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.99: HA ARG 70 + HB2 LEU 73 OK 94 95 100 100 1.8-4.3 1904/1.8=80, 2610/4.6=67...(15) HA ARG 70 +?HB3 LEU 73 OK 73 83 100 88 1.7-4.1 2610/998=42, 319/752=39...(9) HD3 PRO 109 - HB2 LEU 373 far 0 57 0 - 7.7-64.8 Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-3.9 753=100, 1928/1895=86...(13) H ARG 78 -?HB3 LEU 73 far 5 63 8 - 5.6-10.0 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 2.4-3.9 4.0=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 97 2.2-3.9 752=46, 1928/1920=40...(10) H ARG 78 - HB2 LEU 73 far 11 63 18 - 4.6-9.9 H ARG 78 -?HB3 LEU 73 far 4 52 8 - 5.6-10.0 H ARG 108 - HB2 LEU 373 far 0 87 0 - 7.9-66.8 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 73 - HG LEU 373 far 0 100 0 - 7.8-30.0 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 85 92 100 93 2.3-3.0 1920/2.1=45, 243/2.1=43...(9) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.1-25.9 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 1 assignment 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...(14) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 2 out of 15 assignments used, quality = 0.86: QE MET 83 + HG LEU 73 OK 82 100 83 99 2.8-16.3 2937/2.1=79, 1635/2.1=75...(17) QB LEU 84 + HG LEU 73 OK 24 81 30 100 3.0-18.5 2999/3.0=59, 2938/2.1=57...(18) HG LEU 86 - HG LEU 73 poor 15 60 25 - 4.5-22.0 HB2 LEU 86 - HG LEU 73 far 10 96 10 - 4.0-21.7 QE MET 83 - HG LEU 373 far 5 100 5 - 3.4-31.7 HG2 ARG 78 - HG LEU 73 far 5 99 5 - 4.5-12.9 HB2 LEU 86 - HG LEU 373 far 5 96 5 - 2.0-59.3 QB LEU 84 - HG LEU 373 far 4 81 5 - 4.1-41.5 HG LEU 86 - HG LEU 373 far 3 60 5 - 1.8-58.1 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 6.1-7.8 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 6.2-18.9 HB2 ARG 108 - HG LEU 373 far 0 95 0 - 7.2-68.1 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.7-13.6 HB2 ARG 108 - HG LEU 73 far 0 95 0 - 9.0-24.7 HG3 PRO 109 - HG LEU 373 far 0 63 0 - 10.0-61.6 Violated in 8 structures by 0.70 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 88 - HG LEU 73 far 5 63 8 - 5.2-19.7 HG3 GLU 76 - HG LEU 73 far 2 97 3 - 5.9-13.2 HG2 GLU 41 - HG LEU 73 far 2 81 3 - 5.8-19.1 HG2 PRO 40 - HG LEU 73 far 0 63 0 - 6.6-17.4 HB2 LEU 89 - HG LEU 373 far 0 60 0 - 7.5-59.6 HB2 LEU 89 - HG LEU 73 far 0 60 0 - 8.6-18.6 HG3 GLU 114 - HG LEU 373 far 0 71 0 - 8.8-62.9 HB VAL 88 - HG LEU 373 far 0 63 0 - 8.9-56.1 HG2 PRO 40 - HG LEU 373 far 0 63 0 - 9.5-48.1 Violated in 20 structures by 1.84 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-3.7 4.3=100 HD2 ARG 70 + HG LEU 73 OK 31 100 33 94 4.4-7.5 ~3646=42, 1922/2.1=36...(17) QD ARG 46 - HG LEU 73 far 0 76 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 16 39 100 41 2.3-3.0 1777/2.1=19, 237/4.3=7...(7) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 4.7-11.7 QD1 LEU 73 - HG LEU 373 far 0 100 0 - 7.5-28.1 HB3 ARG 44 - HG LEU 373 far 0 93 0 - 7.9-50.5 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 9.3-12.7 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; 2.59 A): 3 out of 10 assignments used, quality = 0.99: QD1 LEU 84 + QD1 LEU 73 OK 85 93 95 96 1.5-11.0 2997=66, 3067/2.1=34...(22) QD1 LEU 87 + QD1 LEU 73 OK 84 93 93 97 1.5-15.1 3115=59, 2.1/3110=39...(24) ?HB3 LEU 73 + QD1 LEU 73 OK 56 96 100 59 1.9-3.0 1932/2.1=17...(13) QD1 LEU 87 - QD1 LEU 373 far 5 93 5 - 1.7-07.6 QD1 LEU 84 - QD1 LEU 373 far 5 93 5 - 3.4-08.3 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 5.3-8.4 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 6.5-12.7 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 7.0-11.0 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.0 1895=70, 1896/2.1=64...(15) QD2 LEU 87 + QD1 LEU 73 OK 62 65 95 99 1.6-16.3 2.1/3115=60, 3110=56...(24) QD2 LEU 87 - QD1 LEU 373 far 3 65 5 - 3.5-07.8 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.3-9.8 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 6.4-7.9 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 7 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 3.2=100 ?HB3 LEU 73 + QD1 LEU 73 OK 86 92 100 93 1.9-3.0 242=38, 243/2.1=35...(11) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 6.8-20.2 HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 7.8-25.3 HB2 LEU 73 - QD1 LEU 373 far 0 100 0 - 9.2-30.1 QB ALA 116 - QD1 LEU 73 far 0 96 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 4 out of 18 assignments used, quality = 0.99: QE MET 83 + QD1 LEU 73 OK 93 99 95 100 1.9-12.6 1635=82, 2937/2.1=54...(27) QB LEU 84 + QD1 LEU 73 OK 63 68 93 99 1.6-14.1 2.5/2997=61, 2.5/2993=42...(26) HG LEU 87 + QD1 LEU 73 OK 58 65 90 99 1.7-20.0 2.1/3115=67, 2.1/3110=62...(21) HG LEU 86 + QD1 LEU 73 OK 35 73 55 86 3.3-17.4 ~3068=37, 3066/2.1=29...(13) HB2 LEU 86 - QD1 LEU 73 poor 20 89 23 - 3.1-17.3 QE MET 83 - QD1 LEU 373 far 10 99 10 - 2.7-09.9 HG LEU 86 - QD1 LEU 373 far 9 73 13 - 2.5-30.4 HB2 LEU 86 - QD1 LEU 373 far 4 89 5 - 3.5-32.7 QB LEU 84 - QD1 LEU 373 far 3 68 5 - 1.5-16.5 HG LEU 87 - QD1 LEU 373 far 3 65 5 - 3.1-27.9 HB3 ARG 74 - QD1 LEU 73 far 2 90 3 - 4.7-7.4 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 5.6-11.2 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 6.7-15.2 HB2 ARG 108 - QD1 LEU 373 far 0 87 0 - 6.9-39.6 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.0-10.5 HB2 ARG 108 - QD1 LEU 73 far 0 87 0 - 7.3-18.8 HB2 LEU 62 - QD1 LEU 73 far 0 60 0 - 8.7-11.1 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 8.8-12.9 Violated in 1 structures by 0.45 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.2-4.0 4.1=86, 1783/2.1=80...(35) HD2 ARG 70 + QD1 LEU 73 OK 63 100 73 87 3.0-5.9 2606/4.9=26...(18) QD ARG 74 - QD1 LEU 73 far 11 60 18 - 4.7-7.4 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 7.4-11.0 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 9.3-28.8 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.85: HA LEU 84 + QD1 LEU 73 OK 74 78 95 100 1.6-16.6 3.8/2997=67, 2940=62...(27) HA VAL 88 + QD1 LEU 73 OK 40 71 63 91 4.4-17.5 376/1103=48, 2.9/1124=35...(8) HA LEU 84 - QD1 LEU 373 far 4 78 5 - 1.8-30.3 HA VAL 88 - QD1 LEU 373 far 4 71 5 - 5.9-28.0 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.1-12.9 Violated in 1 structures by 0.53 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.90: HA MET 83 + QD1 LEU 73 OK 90 100 90 100 3.1-16.0 2973/2.1=87, 2972=77...(23) HA MET 83 - QD1 LEU 373 far 10 100 10 - 4.4-33.5 HD2 PRO 109 - QD1 LEU 373 far 0 100 0 - 8.1-36.0 HD2 PRO 109 - QD1 LEU 73 far 0 100 0 - 9.8-15.9 Violated in 8 structures by 0.94 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: HE3 TRP 72 + QD1 LEU 73 OK 99 100 100 99 2.8-5.1 211/2.1=65, 210=57...(14) HZ3 TRP 72 + QD1 LEU 73 OK 80 85 95 100 3.1-5.3 218/2.1=55, 215/3110=45...(16) HZ3 TRP 72 - QD1 LEU 373 far 0 85 0 - 6.2-26.0 HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 8.1-25.1 Violated in 10 structures by 0.20 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 8 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 95 100 95 100 2.7-6.0 198/2.1=82, 192/3110=63...(26) H TRP 72 + QD1 LEU 73 OK 73 76 100 96 2.4-5.1 4.6/1928=52, 1341/2.1=47...(13) QE PHE 47 + QD1 LEU 73 OK 64 100 98 66 4.4-5.8 316/3148=25, 318/3115=21...(11) HH2 TRP 72 + QD1 LEU 73 OK 60 60 100 100 2.6-5.5 ~198=50, 207/2.1=48...(18) H GLU 67 - QD1 LEU 73 far 6 85 8 - 5.4-8.1 HH2 TRP 72 - QD1 LEU 373 far 3 60 5 - 5.2-27.7 HZ2 TRP 72 - QD1 LEU 373 far 0 100 0 - 6.5-28.5 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.95: H LEU 87 + QD1 LEU 73 OK 95 100 95 100 2.7-17.4 1103=100, 1102/2.1=87...(15) H LEU 87 - QD1 LEU 373 far 10 100 10 - 3.9-30.3 H ARG 46 - QD1 LEU 73 far 0 73 0 - 7.9-10.9 Violated in 2 structures by 0.62 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.6-3.8 755=72, 106/2.1=65...(18) H ARG 108 - QD1 LEU 73 far 0 81 0 - 8.8-18.4 H ARG 108 - QD1 LEU 373 far 0 81 0 - 8.9-37.6 H LEU 73 - QD1 LEU 373 far 0 100 0 - 9.9-27.1 Violated in 3 structures by 0.02 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.5-4.5 4.9=100 H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 0 99 0 - 6.1-08.2 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 9 assignments used, quality = 0.98: 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 55 97 100 57 2.0-3.2 754/106=26, 236/1783=23...(4) QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 5.4-13.7 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 6.6-11.4 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 7.0-13.0 HG LEU 73 - QD2 LEU 373 far 0 96 0 - 7.8-30.0 QD1 LEU 45 - QD2 LEU 373 far 0 86 0 - 8.9-02.9 QD2 LEU 93 - QD2 LEU 373 far 0 99 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 12 assignments used, quality = 1.00: QD1 LEU 84 + QD2 LEU 73 OK 94 100 95 100 1.9-11.2 3067=78, 2997/2.1=64...(23) QD1 LEU 87 + QD2 LEU 73 OK 92 100 93 100 1.5-15.3 3115/2.1=65, 3133=60...(26) ?HB3 LEU 73 + QD2 LEU 73 OK 70 94 100 74 2.0-3.2 1918/2.1=23...(12) QD1 LEU 87 - QD2 LEU 373 far 7 100 8 - 2.0-09.2 QD1 LEU 84 - QD2 LEU 373 far 5 100 5 - 4.0-09.5 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 6.4-12.2 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 6.5-13.7 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.8-10.0 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.2-11.3 QD2 LEU 45 - QD2 LEU 373 far 0 95 0 - 9.3-03.2 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 9.3-06.3 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 84 +?HB3 LEU 73 OK 95 100 95 100 1.8-12.5 3067/1894=76...(16) QD1 LEU 87 +?HB3 LEU 73 OK 76 100 78 98 3.5-17.0 3115/1895=77...(13) QD1 LEU 84 -?HB3 LEU 373 far 5 100 5 - 3.6-30.5 QD1 LEU 87 -?HB3 LEU 373 far 5 100 5 - 4.6-30.6 Violated in 2 structures by 0.42 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.97: HE3 TRP 72 + HG LEU 73 OK 93 96 98 100 3.4-6.0 211/2.1=82, 210/2.1=56...(11) HZ3 TRP 72 + HG LEU 73 OK 63 68 93 100 4.0-6.1 218/2.1=58, ~207=57...(15) HZ3 TRP 72 - HG LEU 373 far 0 68 0 - 7.4-51.6 HE3 TRP 72 - HG LEU 373 far 0 96 0 - 9.7-50.7 Violated in 4 structures by 0.16 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 6 assignments used, quality = 1.00: HZ2 TRP 72 + HG LEU 73 OK 100 100 100 100 2.8-5.9 198/2.1=92, ~207=59...(18) H TRP 72 + HG LEU 73 OK 79 81 100 98 3.2-6.0 1341/2.1=60, 4.6/1936=58...(11) QE PHE 47 - HG LEU 73 far 10 100 10 - 5.9-8.4 H GLU 67 - HG LEU 73 far 0 81 0 - 7.8-11.7 HZ2 TRP 72 - HG LEU 373 far 0 100 0 - 9.0-55.1 QE PHE 47 - HG LEU 373 far 0 100 0 - 10.0-35.0 Violated in 1 structures by 0.03 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.9-4.1 1928/2.1=82, 106/2.1=79...(19) H ARG 78 - HG LEU 73 far 0 65 0 - 6.1-12.0 H ARG 108 - HG LEU 373 far 0 89 0 - 9.2-66.6 Violated in 0 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 13 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 18 54 33 - 2.9-12.9 ?HB3 LEU 73 - QG ARG 74 poor 12 52 65 35 3.0-6.0 2680/4.4=20, 2683/4.4=13 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 5.6-16.1 QD2 LEU 45 - HG LEU 345 far 0 100 0 - 5.7-14.7 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 6.1-14.7 QD2 LEU 89 - QG ARG 374 far 0 56 0 - 6.5-18.0 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 7.0-26.7 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 7.3-14.9 QD1 LEU 87 - HG LEU 345 far 0 97 0 - 8.3-21.9 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 8.8-15.1 QD2 LEU 89 - QG ARG 74 far 0 56 0 - 9.4-15.7 QD1 LEU 65 - QG ARG 74 far 0 35 0 - 9.8-13.7 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 7 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 10 28 38 - 4.8-7.7 QD1 LEU 45 - HG LEU 345 far 5 100 5 - 4.6-14.2 QD1 LEU 89 - QG ARG 374 far 0 58 0 - 6.7-19.6 QD2 LEU 93 - QG ARG 374 far 0 37 0 - 7.8-17.5 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-3.1 3.1=90, 1.8/1941=47...(15) QB ALA 115 + QD1 LEU 89 OK 38 51 90 82 1.8-5.0 1680/2.1=61, 1682/2.1=19...(9) HB3 LEU 93 - QD1 LEU 89 poor 16 42 38 - 2.8-6.6 HB3 LEU 45 - QD1 LEU 345 far 3 100 3 - 2.7-13.6 HG LEU 62 - QD1 LEU 89 far 2 61 3 - 4.5-14.6 QB ALA 115 - QD1 LEU 389 far 0 51 0 - 7.9-16.0 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 9.6-35.0 Violated in 0 structures by 0.00 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 21 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 43 - QD1 LEU 45 far 15 100 15 - 3.6-6.4 HG2 LYS 80 - QD1 LEU 389 far 3 58 5 - 3.0-40.6 HG2 LYS 80 - QD1 LEU 89 far 1 58 3 - 4.2-14.9 HG LEU 45 - QD1 LEU 345 far 0 100 0 - 4.6-14.2 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 5.0-7.1 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 6.0-97.1 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 6.2-10.6 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 6.3-9.6 QG ARG 48 - QD1 LEU 345 far 0 100 0 - 6.3-03.4 QG ARG 74 - QD1 LEU 389 far 0 31 0 - 6.7-19.6 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 8.0-20.2 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 8.1-21.4 QB ALA 43 - QD1 LEU 89 far 0 60 0 - 8.2-16.1 QG ARG 48 - QD1 LEU 389 far 0 60 0 - 9.3-15.0 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.3-15.5 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 9.9-25.1 QB ALA 43 - QD1 LEU 389 far 0 60 0 - 10.0-07.9 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 27 assignments used, quality = 0.99: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.5 3.1=80, 1.8/1939=46...(15) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 poor 14 59 75 31 2.0-6.6 1262/1264=14...(4) HG2 ARG 78 - QD1 LEU 389 far 4 53 8 - 3.3-42.1 QD LYS 80 - QD1 LEU 89 far 3 52 5 - 2.1-14.1 QD LYS 80 - QD1 LEU 389 far 3 52 5 - 3.1-25.7 HB2 LEU 45 - QD1 LEU 345 far 3 100 3 - 3.7-13.8 QB ARG 48 - QD1 LEU 45 far 2 65 3 - 4.3-5.9 HB2 LEU 86 - QD1 LEU 89 far 1 57 3 - 4.3-8.8 QE MET 83 - QD1 LEU 389 far 0 47 0 - 4.6-15.1 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 4.6-10.0 QE MET 83 - QD1 LEU 89 far 0 47 0 - 4.7-10.0 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 5.2-7.8 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 5.5-12.9 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 6.0-22.9 HG2 ARG 78 - QD1 LEU 89 far 0 53 0 - 6.1-16.6 QB ARG 48 - QD1 LEU 345 far 0 65 0 - 6.2-03.8 HB2 LEU 86 - QD1 LEU 389 far 0 57 0 - 7.5-39.1 HG2 ARG 70 - QD1 LEU 89 far 0 56 0 - 8.0-14.6 HG3 PRO 109 - QD1 LEU 389 far 0 59 0 - 8.1-41.3 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 8.3-28.2 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 8.3-40.3 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 8.6-20.8 HB2 ARG 108 - QD1 LEU 389 far 0 58 0 - 8.9-46.5 QE MET 83 - QD1 LEU 45 far 0 87 0 - 9.0-20.8 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 2 out of 9 assignments used, quality = 0.99: HB3 LEU 45 + QD2 LEU 45 OK 96 99 100 97 2.2-2.5 3.1=63, 3.0/764=39...(15) QB ALA 115 + QD2 LEU 89 OK 77 96 98 83 1.7-3.6 1680=35, 1687/3200=19...(13) HB3 LEU 93 - QD2 LEU 89 far 10 59 18 - 1.9-5.4 HB3 LEU 45 - QD2 LEU 345 far 2 99 3 - 4.1-14.0 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 5.1-13.2 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 8.5-33.3 QB ALA 115 - QD2 LEU 389 far 0 96 0 - 9.1-14.5 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 18 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 poor 16 81 20 - 2.0-7.1 QG ARG 48 - QD2 LEU 45 poor 11 99 30 37 3.5-6.5 747/1954=20, 748/764=14...(4) HG2 LYS 80 - QD2 LEU 389 far 2 98 3 - 2.4-38.7 QB ALA 43 - QD2 LEU 45 far 2 89 3 - 4.3-6.8 HG2 LYS 80 - QD2 LEU 89 far 0 98 0 - 5.5-16.0 HG LEU 45 - QD2 LEU 345 far 0 97 0 - 5.7-14.7 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 5.7-97.4 QG ARG 48 - QD2 LEU 345 far 0 99 0 - 5.8-03.9 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.0-8.2 QG ARG 46 - QD2 LEU 345 far 0 81 0 - 6.1-99.8 QG ARG 48 - QD2 LEU 389 far 0 96 0 - 8.0-13.3 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 8.1-21.0 QB ALA 43 - QD2 LEU 89 far 0 85 0 - 8.9-15.9 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 9.0-24.5 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 9.5-98.4 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 4 out of 34 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.2-3.2 3.1=75, 3.0/764=44...(13) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG3 PRO 109 + QD2 LEU 89 OK 27 97 85 32 1.7-5.9 1262/3199=15...(4) QB ARG 48 + QD2 LEU 45 OK 23 65 85 41 3.0-5.0 3.4/1954=19, 747/764=8...(6) QD LYS 80 - QD2 LEU 89 far 4 90 5 - 3.4-14.9 HB2 LEU 45 - QD2 LEU 345 far 3 100 3 - 4.3-14.1 QB LEU 84 - QD2 LEU 89 far 2 98 3 - 3.0-8.0 QD LYS 80 - QD2 LEU 389 far 2 90 3 - 3.3-24.1 QE MET 83 - QD2 LEU 89 far 0 83 0 - 4.4-10.5 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 5.0-11.8 HG2 ARG 78 - QD2 LEU 389 far 0 91 0 - 5.4-40.3 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 5.5-21.3 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 5.9-10.1 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 5.9-9.6 QB ARG 48 - QD2 LEU 345 far 0 65 0 - 6.5-04.2 QE MET 83 - QD2 LEU 389 far 0 83 0 - 6.8-13.5 HG2 ARG 78 - QD2 LEU 89 far 0 91 0 - 7.0-18.4 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 7.7-27.6 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 8.2-12.9 QE MET 83 - QD2 LEU 45 far 0 87 0 - 8.3-19.8 HG2 ARG 70 - QD2 LEU 89 far 0 94 0 - 8.6-14.6 HG2 ARG 70 - QD2 LEU 389 far 0 94 0 - 8.6-33.5 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 8.8-33.8 HB2 ARG 108 - QD2 LEU 389 far 0 96 0 - 8.9-44.7 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 8.9-20.6 HG3 PRO 109 - QD2 LEU 389 far 0 97 0 - 9.2-39.5 QB ARG 48 - QD2 LEU 389 far 0 62 0 - 9.3-13.8 QD LYS 80 - QD2 LEU 345 far 0 93 0 - 9.4-14.5 HB2 LEU 86 - QD2 LEU 389 far 0 95 0 - 9.9-37.2 QB LEU 84 - QD2 LEU 45 far 0 100 0 - 9.9-22.4 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 10.0-38.5 HG3 ARG 123 - QD2 LEU 89 far 0 98 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.2-2.5 3.1=100 QD2 LEU 45 - HB3 LEU 345 far 2 89 3 - 4.1-14.0 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 7.1-27.1 QD1 LEU 87 - HB3 LEU 345 far 0 99 0 - 8.4-21.3 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.1-3.1 3.1=100 QD1 LEU 45 - HB3 LEU 345 far 2 100 3 - 2.7-13.6 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 1 out of 9 assignments used, quality = 0.74: HA ALA 42 + QD1 LEU 45 OK 74 83 100 89 1.8-4.0 1581=65, 1583/3.1=25...(7) HA GLU 90 - QD1 LEU 89 poor 20 61 53 61 2.1-5.4 ~1145=23, ~3186=16...(6) HA ALA 43 - QD1 LEU 45 poor 16 99 25 66 2.2-6.3 1875/3.1=34, 680/688=18...(5) HA ALA 43 - QD1 LEU 345 far 0 99 0 - 5.2-14.9 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 5.4-8.7 HA ALA 42 - QD1 LEU 345 far 0 83 0 - 5.5-14.3 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 7.3-12.0 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 7.6-11.4 HA ILE 100 - QD1 LEU 89 far 0 30 0 - 9.2-13.6 Violated in 2 structures by 0.06 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.0-4.0 688/2.1=67, 690/2.1=64...(15) H LEU 45 - HG LEU 345 far 0 100 0 - 5.7-37.2 Violated in 5 structures by 0.06 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.8-4.1 688=95, 1949/2.1=76...(13) H LEU 93 - QD1 LEU 89 poor 14 45 48 65 2.5-6.1 1175/3.2=37, 3197/2.1=31...(6) H LEU 45 - QD1 LEU 345 far 2 100 3 - 4.8-15.6 H LEU 62 - QD1 LEU 89 far 0 60 0 - 7.0-14.8 H GLN 64 - QD1 LEU 89 far 0 52 0 - 8.6-15.9 Violated in 2 structures by 0.01 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 2 out of 8 assignments used, quality = 0.88: H ALA 42 + QD1 LEU 45 OK 74 98 95 80 3.6-6.2 3.0/1581=68, ~1583=21, ~36=19 H ALA 43 + QD1 LEU 45 OK 52 68 93 82 3.6-6.2 3.6/1581=61, ~1875=36...(4) H GLU 85 - QD1 LEU 89 poor 8 54 58 26 4.8-7.2 1088/3.2=16, 5.1/3180=7...(4) H GLU 85 - QD1 LEU 389 far 3 54 5 - 5.9-40.0 H VAL 119 - QD1 LEU 89 far 0 45 0 - 6.5-10.6 H ALA 43 - QD1 LEU 345 far 0 68 0 - 6.6-15.4 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 7.4-15.0 H ALA 42 - QD1 LEU 345 far 0 98 0 - 7.5-14.8 Violated in 7 structures by 0.15 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 1.7-4.6 669=100, 671/2.1=76...(11) H LEU 87 - QD1 LEU 89 far 7 41 18 - 4.8-7.2 H ARG 46 - QD1 LEU 345 far 5 100 5 - 3.1-13.9 H LEU 87 - QD1 LEU 45 far 0 78 0 - 8.6-28.3 H LEU 87 - QD1 LEU 389 far 0 41 0 - 8.7-37.1 Violated in 2 structures by 0.01 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.6-4.2 3.0/764=75, 1949/2.1=71...(12) H LEU 93 + QD2 LEU 89 OK 65 81 100 81 3.0-5.0 444/3185=37, 1175/3.2=34...(7) H LEU 45 - QD2 LEU 345 far 0 100 0 - 5.6-15.9 H LEU 62 - QD2 LEU 89 far 0 98 0 - 7.1-13.2 H GLN 64 - QD2 LEU 89 far 0 90 0 - 7.7-14.4 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 7 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.1-5.5 748=98, 1958/764=74...(6) H ARG 74 - QD2 LEU 389 far 0 72 0 - 7.8-33.6 H ASP 120 - QD2 LEU 89 far 0 83 0 - 7.9-11.1 H ARG 48 - QD2 LEU 345 far 0 100 0 - 8.1-16.3 H ARG 74 - QD2 LEU 89 far 0 72 0 - 8.3-14.4 H ARG 48 - QD2 LEU 89 far 0 98 0 - 9.8-21.9 H ARG 74 - QD2 LEU 45 far 0 76 0 - 10.0-15.8 Violated in 12 structures by 0.16 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.8-4.5 3.6/764=82, 669/2.1=79...(10) H LEU 87 - QD2 LEU 89 far 3 62 5 - 5.3-7.7 H ARG 46 - QD2 LEU 345 far 2 100 3 - 5.1-14.4 H LEU 87 - QD2 LEU 45 far 0 65 0 - 8.2-27.6 H LEU 87 - QD2 LEU 345 far 0 65 0 - 9.7-24.2 Violated in 0 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.5-3.6 3.6=100 H ARG 46 - HA LEU 345 far 0 90 0 - 7.9-36.8 H LEU 87 - HA LEU 62 far 0 78 0 - 8.4-19.3 H LEU 87 - HA LEU 45 far 0 97 0 - 8.9-30.4 H LEU 87 - HA LEU 345 far 0 97 0 - 9.5-48.8 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 7 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.7-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 58 72 100 81 3.6-4.5 180/3.6=51, 911/5.0=32...(12) H LEU 93 - HA LEU 62 far 0 64 0 - 6.4-14.8 H LEU 93 - HA LEU 362 far 0 64 0 - 6.7-54.8 H LEU 45 - HA LEU 345 far 0 100 0 - 9.3-38.8 H LEU 62 - HA LEU 362 far 0 82 0 - 9.8-51.9 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 2 assignments used, quality = 0.96: H ARG 48 + HA LEU 45 OK 96 100 100 96 3.2-4.2 138/759=59, 1954/764=58...(8) H ASP 120 - HA LEU 62 far 0 66 0 - 9.2-11.9 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 2 assignments used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 3.0=100 H ARG 46 - HA ARG 346 far 0 100 0 - 7.5-33.6 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 3 assignments used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.1-2.2 3.5=100 H ARG 46 - QB ARG 346 far 2 100 3 - 5.0-18.6 H LEU 87 - QB ARG 46 far 0 76 0 - 9.3-27.3 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.8-4.0 664/2.1=93, 4.4=83...(9) H ARG 46 - QG ARG 346 far 0 97 0 - 6.5-19.4 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 2 assignments used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 2.2-4.1 661=90, 664/2.9=84...(12) H ARG 46 - QD ARG 346 far 0 90 0 - 6.4-19.3 Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 2 out of 9 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.0-4.2 3562/2.5=74, 2.9/445=66...(21) H ILE 100 + QD ARG 103 OK 71 95 80 93 4.2-7.2 3.0/3551=44, ~3548=30...(15) QE PHE 47 - QD ARG 46 far 0 100 0 - 6.4-9.3 H TRP 72 - QD ARG 46 far 0 73 0 - 7.0-11.8 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 8.2-13.0 H GLU 67 - QD ARG 46 far 0 87 0 - 8.4-13.7 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 8.7-13.8 HH2 TRP 72 - QD ARG 346 far 0 63 0 - 8.8-26.0 HZ2 TRP 72 - QD ARG 346 far 0 100 0 - 9.5-27.2 Violated in 2 structures by 0.01 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 5 60 8 - 3.5-6.8 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.6-9.3 QD ARG 46 - QG ARG 346 far 0 97 0 - 8.4-08.8 HB2 PHE 47 - QG ARG 346 far 0 60 0 - 9.4-20.2 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 9.7-16.2 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 2 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 QB ARG 46 - QG ARG 346 far 0 97 0 - 6.9-07.0 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 8 assignments used, quality = 0.98: QB ARG 46 + QD ARG 46 OK 94 97 100 97 1.9-2.4 2.9=87, 2.5/1170=28...(10) HB3 ARG 103 + QD ARG 103 OK 70 80 100 88 2.0-3.4 3.4=51, 3.0/445=27...(12) HG LEU 122 - QD ARG 103 far 7 97 8 - 3.5-6.6 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 5.4-8.6 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 6.5-11.2 QB ARG 46 - QD ARG 346 far 0 97 0 - 6.7-07.3 HG LEU 118 - QD ARG 103 far 0 97 0 - 6.9-10.6 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 46 - QD ARG 346 far 0 100 0 - 8.4-08.8 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 2.3-2.7 2.7=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 6.0-18.3 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 6.2-32.8 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 9.1-12.6 QD PHE 47 - HB3 PHE 347 far 0 100 0 - 10.0-27.5 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.2 4.0=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 6.6-15.9 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 7.1-14.7 H PHE 47 - HB3 PHE 347 far 0 99 0 - 9.6-39.8 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 9.7-46.3 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.9-3.5 4.0=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 6.5-14.4 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.7-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: QG ARG 66 - HA PHE 47 far 0 60 0 - 8.7-10.4 QB ALA 63 - HA PHE 47 far 0 95 0 - 9.5-11.7 Violated in 20 structures by 4.59 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 2.2-4.2 2486=99, 2.1/2487=63...(10) Violated in 3 structures by 0.03 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 - HB2 PHE 47 poor 8 97 23 35 5.4-11.0 2633/1630=20...(3) QB TYR 52 - HB2 PHE 47 far 0 97 0 - 8.6-11.3 HB3 TRP 72 - HB2 PHE 347 far 0 97 0 - 9.7-43.7 Violated in 20 structures by 2.71 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 10 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.4 2.8=100 HG LEU 87 - QD ARG 48 far 12 78 15 - 4.6-28.1 HB3 GLU 41 - QD ARG 48 far 2 98 3 - 5.4-11.5 HG LEU 87 - QD ARG 348 far 0 78 0 - 5.8-32.6 HB3 GLU 41 - QD ARG 348 far 0 98 0 - 6.6-26.9 HG LEU 86 - QD ARG 48 far 0 85 0 - 7.3-25.8 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 7.8-26.7 HG LEU 86 - QD ARG 348 far 0 85 0 - 8.3-35.4 QE MET 83 - QD ARG 48 far 0 95 0 - 8.9-18.0 HB2 LEU 86 - QD ARG 348 far 0 78 0 - 9.5-37.0 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 9 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 9 90 10 - 3.6-8.5 QB ALA 95 - QD ARG 48 far 6 85 8 - 5.0-23.4 QB ALA 95 - QD ARG 348 far 0 85 0 - 6.1-07.0 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.3-8.2 QG ARG 46 - QD ARG 48 far 0 90 0 - 7.4-8.6 QB ALA 43 - QD ARG 348 far 0 78 0 - 7.7-05.9 QG ARG 46 - QD ARG 348 far 0 90 0 - 9.0-08.4 HG LEU 45 - QD ARG 348 far 0 90 0 - 9.7-24.3 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.4 2.8=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + QD ARG 48 OK 96 97 100 99 3.6-4.9 2.2/1982=65, 1987/2.1=56...(7) HE21 GLN 105 - QD ARG 48 far 0 73 0 - 8.2-26.4 Violated in 15 structures by 0.10 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 1 out of 5 assignments used, quality = 0.84: QE PHE 47 + QD ARG 48 OK 84 87 98 100 2.8-5.8 2.2/1981=79, 1345/2.5=70...(7) HH2 TRP 72 - QD ARG 48 lone 5 97 55 9 4.5-11.0 1988/2.1=3, 1345/2.5=3 HZ2 TRP 72 - QD ARG 348 far 4 78 5 - 5.5-33.4 HZ2 TRP 72 - QD ARG 48 far 2 78 3 - 6.0-11.7 HH2 TRP 72 - QD ARG 348 far 0 97 0 - 7.3-32.1 Violated in 2 structures by 0.07 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 3.1-4.5 744=99, 747/2.1=98...(5) Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 2 assignments used, quality = 0.00: H GLY 39 - QD ARG 48 far 0 57 0 - 9.7-15.3 H GLY 39 - QD ARG 348 far 0 57 0 - 9.8-23.4 Violated in 20 structures by 8.56 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 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 4.5-5.6 1981/2.1=85, 137/747=71...(9) HE21 GLN 105 - QG ARG 48 far 0 93 0 - 8.7-27.0 Violated in 1 structures by 0.02 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.82: QE PHE 47 + QG ARG 48 OK 82 87 95 100 4.5-7.3 1982/2.1=85, 2.2/1987=82...(10) HH2 TRP 72 - QG ARG 48 lone 4 97 30 12 6.3-11.9 1982/2.1=6, 1345/3.2=3 HZ2 TRP 72 - QG ARG 348 far 2 78 3 - 6.1-31.9 HZ2 TRP 72 - QG ARG 48 far 2 78 3 - 6.5-11.5 HH2 TRP 72 - QG ARG 348 far 0 97 0 - 7.3-30.6 Violated in 1 structures by 0.09 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 2.4-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.7-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 4 assignments used, quality = 0.97: QE PHE 47 + QB ARG 48 OK 97 100 98 100 2.6-6.9 ~1981=58, ~1987=58...(9) HZ2 TRP 72 - QB ARG 48 far 10 100 10 - 4.5-11.4 HZ2 TRP 72 - QB ARG 348 far 2 100 3 - 6.6-32.2 H TRP 72 - QB ARG 48 far 0 78 0 - 8.9-12.3 Violated in 1 structures by 0.07 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.90: HE22 GLN 91 + HA ARG 48 OK 90 97 95 97 2.1-31.1 1.7/414=93, 1162/3.4=35...(4) HE22 GLN 91 - HA ARG 348 far 5 97 5 - 3.1-43.2 Violated in 2 structures by 1.28 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.80: HE21 GLN 91 + HA ARG 48 OK 80 87 95 97 2.3-32.2 414=84, 1.7/1995=69...(5) HE21 GLN 91 - HA ARG 348 far 4 87 5 - 2.1-43.7 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 9.2-29.8 Violated in 3 structures by 1.39 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.1-3.8 141/3.6=90, 770=90...(5) QD PHE 92 - HA ARG 48 far 0 89 0 - 8.4-20.6 QD PHE 92 - HA ARG 348 far 0 89 0 - 9.9-32.7 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 2.4-3.6 322/3.0=79, 1981/1173=74...(8) Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 3 assignments used, quality = 0.00: H LEU 89 - HA ARG 48 far 0 100 0 - 8.3-25.3 H LEU 89 - HA ARG 348 far 0 100 0 - 8.5-52.1 H LEU 68 - HA ARG 48 far 0 100 0 - 8.7-9.9 Violated in 20 structures by 3.38 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 99 2.5-5.0 2003/1.8=85, 757/760=75...(5) HA GLN 91 - HB2 CYS 349 far 0 65 0 - 7.8-41.7 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 8.4-32.6 Violated in 2 structures by 0.01 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.85: HA ARG 46 + HB3 CYS 49 OK 85 92 95 97 2.9-6.7 2002/1.8=75, 757/761=73...(4) HA GLN 91 - HB3 CYS 349 far 0 68 0 - 7.8-41.1 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 8.4-32.3 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 10.0-28.1 Violated in 8 structures by 0.24 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.6-4.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.3-3.4 4.1=99, 760/1.8=82...(4) Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.6-4.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.1-2.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 2 out of 8 assignments used, quality = 0.94: QB ALA 95 + HB3 PHE 50 OK 89 99 90 100 3.2-21.5 278/2.6=97, 1714/1.8=81...(8) QG ARG 48 + HB3 PHE 50 OK 39 100 53 74 5.4-6.9 4.6/2025=43, 777/775=36...(4) QB ALA 95 - HB3 PHE 350 far 5 99 5 - 4.4-18.7 QG ARG 46 - HB3 PHE 50 far 5 60 8 - 5.6-9.4 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 6.9-11.5 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.1-9.8 QB ALA 43 - HB3 PHE 350 far 0 98 0 - 8.7-17.0 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.1-12.4 Violated in 9 structures by 0.25 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 2.0-4.7 279/2.6=94, 2013/1.8=82...(9) Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 2.3-5.5 2.1/2011=94, 284/2.6=89...(11) QD1 LEU 87 - HB3 PHE 50 far 5 100 5 - 5.8-22.1 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.7-10.1 QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 8.4-23.5 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 8.7-27.3 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.7-19.3 QD1 LEU 84 - HB3 PHE 50 far 0 100 0 - 9.2-17.2 Violated in 3 structures by 0.02 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 2.2-3.4 281/2.6=85, 2370=79...(14) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 6.9-11.8 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 2 out of 7 assignments used, quality = 0.87: QB ALA 95 + HB2 PHE 50 OK 82 100 83 100 3.6-21.6 1714=97, 278/2.6=97...(8) QG ARG 48 + HB2 PHE 50 OK 27 100 33 83 5.6-7.4 4.6/2026=46, 777/772=39...(6) QB ALA 95 - HB2 PHE 350 far 5 100 5 - 5.7-19.0 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.4-11.1 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.0-10.4 QB ALA 43 - HB2 PHE 350 far 0 100 0 - 9.0-17.0 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.4-12.6 Violated in 10 structures by 0.34 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 1.9-4.7 279/2.6=92, 2009/1.8=76...(11) Violated in 2 structures by 0.06 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 2.1-4.5 281/2.6=86, 2011/1.8=79...(15) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 6.3-12.2 Violated in 1 structures by 0.01 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-2.8 775=99, 772/1.8=86...(10) HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 5.7-9.8 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.2-17.5 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 6.5-31.3 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 4 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.7-4.3 4.4=100 H GLU 90 - HB3 PHE 350 far 0 65 0 - 8.5-49.9 H GLU 90 - HB3 PHE 50 far 0 65 0 - 8.9-25.8 H ALA 63 - HB3 PHE 50 far 0 99 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.6=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.3-6.9 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.1-16.1 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 8.5-31.6 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.0 772=100, 775/1.8=84...(10) HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 5.7-10.0 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.1-17.6 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 7.5-31.6 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.7 2.6=100 HD2 HIS 51 - HB2 PHE 50 far 2 89 3 - 5.3-6.8 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 8.1-16.2 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 9.4-32.2 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.7-4.3 4.4=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.86: H CYS 49 + HB3 PHE 50 OK 86 87 100 99 4.2-5.1 141/775=85, 2026/1.8=80...(4) Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + HB2 PHE 50 OK 95 96 100 100 4.3-5.0 141/772=93, 2025/1.8=81...(5) Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 5 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 0 63 0 - 6.1-10.1 QD PHE 92 - HA PHE 50 far 0 85 0 - 7.8-18.8 QD PHE 92 - HA PHE 350 far 0 85 0 - 8.2-29.8 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.1-3.2 3.7=100 HD2 HIS 51 + HA PHE 50 OK 78 89 100 88 3.7-4.6 69=52, 320/796=42...(5) QE PHE 92 - HA PHE 50 far 0 60 0 - 9.4-17.2 QE PHE 92 - HA PHE 350 far 0 60 0 - 9.9-30.1 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.3 796=100, 75/81=41...(10) Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.4-3.5 3.6=100 H ARG 103 + HA GLU 99 OK 37 98 65 58 4.2-5.9 4.5/2033=26, 454/2032=21...(7) QE PHE 47 - HA PHE 50 far 0 85 0 - 5.8-7.6 H GLU 67 - HA PHE 50 far 0 61 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.83: H GLN 101 + HA GLU 99 OK 83 90 100 92 5.1-5.5 453/2.9=53, 467/2033=38...(8) H GLY 127 - HA GLU 99 far 0 98 0 - 6.4-18.4 Violated in 20 structures by 0.79 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.61: H ALA 102 + HA GLU 99 OK 61 79 100 77 4.4-5.0 458/3.6=34, 467/2032=34...(8) H GLY 106 - HA GLU 99 far 0 52 0 - 9.2-10.7 H LEU 62 - HA PHE 50 far 0 65 0 - 9.6-11.3 H LEU 45 - HA PHE 50 far 0 87 0 - 9.9-11.5 Violated in 20 structures by 0.39 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 2 out of 6 assignments used, quality = 0.76: QG2 ILE 100 + HA GLU 99 OK 67 100 68 99 4.3-6.1 1613/3.5=66, 4.3/2032=50...(17) QD1 ILE 100 + HA GLU 99 OK 28 71 40 98 4.0-6.9 ~3477=40, 3488/3.6=39...(16) HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.6-10.5 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 8.2-19.2 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 8.5-22.9 QD2 LEU 118 - HA GLU 99 far 0 97 0 - 8.8-13.0 Violated in 3 structures by 0.04 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.4-6.0 281/81=87, 779/3.0=78...(8) HG2 ARG 44 - HA PHE 50 far 0 81 0 - 8.3-13.5 Violated in 13 structures by 0.31 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 - HA PHE 50 far 0 65 0 - 8.4-11.8 Violated in 20 structures by 5.66 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 99 4.0-5.5 2041/1.8=80, 796/784=75...(5) HA PRO 98 - HB3 HIS 51 far 0 57 0 - 9.9-30.6 Violated in 15 structures by 0.44 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 7.3-9.1 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 1 assignment used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 99 4.9-5.5 2038/1.8=78, 796/782=77...(5) Violated in 20 structures by 0.74 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 54 - HB3 HIS 51 far 0 93 0 - 7.7-10.3 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 8.7-13.0 HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 9.5-25.3 Violated in 20 structures by 3.76 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.41: QG GLU 53 + HB3 HIS 51 OK 41 100 45 92 5.3-6.7 2086/1.8=67, ~2050=44...(5) HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 8.8-12.8 QG GLU 90 - HB3 HIS 51 far 0 97 0 - 9.6-29.1 HB2 LEU 68 - HB3 HIS 51 far 0 95 0 - 10.0-13.6 Violated in 20 structures by 1.53 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 5 assignments used, quality = 0.00: HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 8.0-27.1 HG LEU 68 - HB3 HIS 51 far 0 93 0 - 9.0-13.5 HB3 PRO 97 - HB3 HIS 351 far 0 98 0 - 9.4-54.0 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 9.4-10.8 HG3 GLN 101 - HB3 HIS 51 far 0 65 0 - 9.9-29.0 Violated in 20 structures by 3.93 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: HG2 GLN 91 - HB3 HIS 51 poor 18 92 20 - 5.9-28.1 HG2 GLN 91 - HB3 HIS 351 far 0 92 0 - 7.9-41.4 HG LEU 96 - HB3 HIS 51 far 0 81 0 - 8.6-24.0 HG LEU 96 - HB3 HIS 351 far 0 81 0 - 9.4-51.1 Violated in 20 structures by 2.38 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 95 + HB3 HIS 51 OK 92 97 95 100 2.5-23.0 1718/3.0=83...(8) QB ALA 95 - HB3 HIS 351 far 5 97 5 - 3.6-21.3 QG ARG 48 - HB3 HIS 51 far 0 100 0 - 7.1-9.9 QG ARG 46 - HB3 HIS 51 far 0 71 0 - 8.5-13.1 Violated in 2 structures by 0.92 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 54 - HB2 HIS 51 far 0 93 0 - 7.4-8.8 HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 7.9-12.1 HG2 PRO 97 - HB2 HIS 51 far 0 99 0 - 9.5-23.9 Violated in 20 structures by 3.04 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.80: QG GLU 53 + HB2 HIS 51 OK 80 83 100 97 4.1-5.2 2086=62, 2043/1.8=60...(6) HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 8.4-12.3 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 9.8-12.5 Violated in 15 structures by 0.24 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 5 assignments used, quality = 0.00: HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 8.2-25.5 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 8.7-9.5 HB3 PRO 97 - HB2 HIS 351 far 0 98 0 - 9.7-54.6 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 9.8-13.0 HB3 GLU 60 - HB2 HIS 51 far 0 81 0 - 10.0-12.8 Violated in 20 structures by 3.28 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.88: HB3 GLU 53 + HB2 HIS 51 OK 88 95 100 93 4.3-4.9 2.5/2048=81, ~2043=60 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.94: QB ALA 95 + HB2 HIS 51 OK 94 99 95 100 3.3-21.8 1718/3.0=90, 792/790=76...(8) QB ALA 95 - HB2 HIS 351 far 5 99 5 - 4.5-21.8 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 8.4-11.0 Violated in 1 structures by 0.83 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.0-4.0 4.0=100 QD PHE 50 + HB3 HIS 51 OK 88 95 98 96 4.0-5.8 75/3.9=57, 81/2038=53...(6) QE PHE 92 - HB3 HIS 51 far 0 96 0 - 8.2-18.1 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 9.3-31.2 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.1-4.6 790/1.8=88, 151/3.0=82...(7) Violated in 4 structures by 0.03 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.2-3.9 3.9=100 H THR 56 - HB3 HIS 51 far 0 90 0 - 9.6-10.3 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 4 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 50 + HB2 HIS 51 OK 90 95 100 95 4.4-5.7 75/782=57, 81/2041=53...(6) QE PHE 92 - HB2 HIS 51 far 0 96 0 - 8.0-16.8 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 8.5-31.6 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 3.0-3.5 782=98, 784/1.8=82...(9) H THR 56 - HB2 HIS 51 far 0 90 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 3.1-3.9 790=95, 151/3.0=80...(7) Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 95 + QB TYR 52 OK 95 100 95 100 1.7-16.9 1713=100, 246/2.3=82...(10) QB ALA 95 - QB TYR 352 far 5 100 5 - 2.5-09.0 QG ARG 48 - QB TYR 52 far 0 100 0 - 7.6-10.1 QG ARG 66 - QB TYR 52 far 0 76 0 - 7.9-11.3 Violated in 1 structures by 0.63 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QB TYR 52 OK 95 100 95 100 3.0-14.2 1749=100, 252/2.3=94...(13) QD2 LEU 96 - QB TYR 352 far 5 100 5 - 3.6-12.3 Violated in 7 structures by 0.56 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 2 out of 16 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 52 OK 94 99 95 100 3.6-18.0 3426/2.3=74, ~241=69...(14) HA GLU 54 + QB TYR 52 OK 79 85 95 98 5.7-6.7 2184/2.3=66, 2183/229=64...(10) HD3 PRO 58 - QB TYR 52 far 5 100 5 - 6.1-10.9 HD2 PRO 97 - QB TYR 352 far 5 99 5 - 4.6-36.3 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.7-21.9 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 7.3-33.6 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.3-22.7 HA ARG 48 - QB TYR 52 far 0 78 0 - 7.9-9.6 HA GLU 113 - QB TYR 352 far 0 93 0 - 8.1-38.1 HD3 PRO 58 - QB TYR 352 far 0 100 0 - 8.4-36.0 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 8.5-39.4 HA GLU 113 - QB TYR 52 far 0 93 0 - 8.6-11.9 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 8.7-17.6 HD3 PRO 112 - QB TYR 352 far 0 99 0 - 9.0-37.4 HA ARG 66 - QB TYR 52 far 0 96 0 - 9.1-11.6 QA GLY 128 - QB TYR 52 far 0 68 0 - 9.4-22.2 Violated in 4 structures by 0.12 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 20 assignments used, quality = 0.78: QB ALA 63 + HA GLN 64 OK 58 62 100 94 3.7-3.9 911/2.9=50, 4.8=36...(11) QB ALA 117 + HA GLU 114 OK 46 59 100 79 2.8-3.9 1296/577=50, 1696/4.9=24...(6) HB3 LEU 68 - HA GLN 64 poor 10 50 20 - 4.4-7.9 QB ALA 117 - HA GLN 64 far 0 61 0 - 5.0-15.0 QB ALA 63 - HA GLU 414 far 0 60 0 - 5.3-34.1 HG3 ARG 70 - HA GLU 114 far 0 65 0 - 5.4-20.1 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 6.1-19.5 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 6.5-49.4 QG ARG 108 - HA GLU 414 far 0 65 0 - 6.7-56.8 QB ALA 63 - HA GLU 114 far 0 60 0 - 6.9-12.1 QG ARG 108 - HA GLU 114 far 0 65 0 - 7.0-11.2 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.8-8.9 QB ALA 117 - HA GLN 364 far 0 61 0 - 8.2-32.1 QB ALA 117 - HA GLU 414 far 0 59 0 - 8.4-43.9 HG3 ARG 70 - HA GLU 414 far 0 65 0 - 8.6-63.6 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.9-10.7 HB3 ARG 78 - HA GLU 114 far 0 65 0 - 9.4-22.3 QB ALA 117 - HA TYR 52 far 0 93 0 - 9.8-13.9 HB3 LEU 68 - HA TYR 52 far 0 81 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.2-2.3 2.3=100 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 1 assignment used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 4.0-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 1.9-4.2 60/2.3=98, 262=84...(8) Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.5-3.9 4.0=100 H GLU 54 + QB TYR 52 OK 79 93 93 91 5.1-6.4 61/2.3=41, ~2184=40...(8) Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.4-4.7 2.2/41=100, 229/2.5=91...(10) Violated in 0 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.1-2.4 3.7=100 QD TYR 52 - HA GLN 64 far 0 59 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 4 out of 9 assignments used, quality = 0.98: QD PHE 50 + HA TYR 52 OK 92 97 100 95 3.6-4.8 2.2/2071=62, ~262=52...(6) QE PHE 92 + HA TYR 52 OK 59 93 93 69 3.9-13.2 109/2068=47, 160/1717=19...(4) HD2 HIS 51 + HA TYR 52 OK 31 100 53 60 5.2-7.2 2089/2084=39, 152/2.9=25...(4) QD PHE 50 + HA GLN 64 OK 29 64 45 98 5.0-6.8 275/3.0=71, 80/2.9=64...(6) QE PHE 92 - HA TYR 352 far 5 93 5 - 4.3-33.2 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.9-8.6 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 8.5-13.3 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.9-11.9 QE PHE 92 - HA GLN 364 far 0 61 0 - 9.1-33.6 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 50 + HA TYR 52 OK 98 100 100 98 2.0-3.4 60/41=71, 262/2.5=67...(8) QE PHE 50 + HA GLN 64 OK 36 69 55 94 4.6-6.3 264/3.0=64, ~275=35...(7) Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.1-9.7 H GLN 71 - HA GLU 114 far 0 66 0 - 9.5-20.8 H TYR 52 - HA GLN 64 far 0 69 0 - 9.8-12.2 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 3 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 150/41=33...(6) H GLU 54 - HA TYR 52 far 0 93 0 - 5.5-6.3 H GLU 53 - HA GLN 64 far 0 70 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 2 out of 7 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.7-3.9 1624=98, 1294/2.9=79...(10) QG2 THR 56 + HA GLU 53 OK 55 65 93 91 4.2-6.8 ~2101=33, ~2120=32...(12) QG2 THR 56 - HA ALA 117 far 0 62 0 - 7.3-11.9 QB ALA 116 - HA ALA 417 far 0 96 0 - 8.7-38.4 QB ALA 116 - HA GLU 353 far 0 98 0 - 9.0-26.3 QB ALA 116 - HA GLU 53 far 0 98 0 - 9.9-12.2 HG3 GLN 91 - HA GLU 53 far 0 76 0 - 9.9-23.3 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 9.5-13.2 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 1 assignment used, quality = 0.99: QB ALA 55 + QG GLU 53 OK 99 99 100 100 2.8-3.6 1710=98, 1709/2.5=63...(12) Violated in 6 structures by 0.02 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.98: QG2 THR 56 + QG GLU 53 OK 98 99 100 100 1.8-3.9 2081/2.5=60, 1766=56...(18) HG3 GLN 91 - QG GLU 53 far 0 96 0 - 8.2-21.8 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 8.5-11.7 QG2 THR 56 - QG GLU 353 far 0 99 0 - 9.7-10.7 Violated in 1 structures by 0.04 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 96 - QG GLU 53 far 0 100 0 - 8.1-16.3 HB3 LEU 96 - QG GLU 353 far 0 100 0 - 8.2-35.7 QG2 ILE 100 - QG GLU 53 far 0 87 0 - 8.6-12.9 QG1 VAL 88 - QG GLU 53 far 0 97 0 - 8.6-15.1 QG2 ILE 100 - QG GLU 353 far 0 87 0 - 9.0-17.2 QG1 VAL 88 - QG GLU 353 far 0 97 0 - 9.5-10.2 Violated in 20 structures by 3.20 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.4 2.5=100 HG3 MET 83 - HG2 ARG 78 poor 15 76 30 66 2.1-14.0 2953/3.0=19, ~2946=15...(9) HG3 MET 83 - HG2 ARG 378 far 4 76 5 - 3.9-68.2 QG GLU 90 - HG2 ARG 378 far 0 65 0 - 6.4-47.6 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 6.4-9.7 QB GLN 71 - HG2 ARG 78 far 0 66 0 - 8.8-15.9 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 8.8-12.4 QG GLU 90 - HG2 ARG 78 far 0 65 0 - 9.8-20.4 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.86: QG2 THR 56 + HB3 GLU 53 OK 86 93 93 100 3.6-6.5 2078/2.5=70, 2.1/2101=60...(12) ?HB3 LEU 73 - HG2 ARG 78 far 3 63 5 - 5.2-11.5 HG3 GLN 91 - HB3 GLU 53 far 0 87 0 - 9.8-24.0 Violated in 19 structures by 0.43 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.89: QG2 THR 56 + HB2 GLU 53 OK 86 93 93 100 3.4-6.2 2081/1.8=78, 2078/2.5=72...(14) ?HB3 LEU 73 + QB ARG 70 OK 23 71 95 34 3.6-5.6 1905/2.5=11, 998/2098=10...(6) HB3 LEU 62 - QB ARG 70 far 0 72 0 - 7.7-10.5 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 8.1-33.6 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 8.8-18.4 Violated in 0 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 10 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 70 poor 13 43 85 34 3.6-5.6 213/2.5=15, 997/2098=8...(6) QB ALA 117 - QB ARG 70 far 3 60 5 - 3.7-15.9 QG ARG 108 - QB ARG 370 far 0 72 0 - 5.4-31.7 QG ARG 108 - QB ARG 70 far 0 72 0 - 5.8-20.0 QB ALA 63 - QB ARG 70 far 0 86 0 - 6.1-8.4 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 6.6-12.5 QB ALA 117 - QB ARG 370 far 0 60 0 - 7.5-20.4 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 9.3-11.6 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 9.3-20.5 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 5 assignments used, quality = 0.94: HA TYR 52 + QG GLU 53 OK 94 100 100 94 3.4-3.7 2073/801=62, 41/2088=55...(9) HD2 PRO 58 - QG GLU 353 far 0 98 0 - 6.4-36.1 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.2-9.0 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.2-10.8 HA ALA 63 - QG GLU 53 far 0 100 0 - 9.8-11.8 Violated in 1 structures by 0.04 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 4.8-5.2 4.6/1710=70...(17) HD2 PRO 97 - QG GLU 53 far 0 99 0 - 6.8-16.4 QA GLY 128 - QG GLU 53 far 0 96 0 - 6.9-23.5 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.9-8.3 HD3 PRO 58 - QG GLU 353 far 0 97 0 - 7.9-36.6 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 8.1-37.1 HD3 PRO 98 - QG GLU 353 far 0 98 0 - 9.8-40.3 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 9.9-20.3 Violated in 7 structures by 0.03 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + QG GLU 53 OK 100 100 100 100 4.1-5.2 1.8/2043=90, 2048=83...(6) Violated in 4 structures by 0.01 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.0-4.9 2.2/2088=88, 235/1710=75...(11) Violated in 1 structures by 0.02 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QG GLU 53 OK 98 99 100 100 3.2-3.9 41/2084=70, 2.2/2087=60...(12) Violated in 1 structures by 0.02 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.57: HD2 HIS 51 + QG GLU 53 OK 46 100 63 74 3.8-8.4 4.0/2043=45, 4.0/2086=40...(4) QD PHE 50 + QG GLU 53 OK 21 93 28 81 5.1-6.7 2.2/2090=48, 277/1607=24...(6) QE PHE 92 - QG GLU 53 far 0 97 0 - 6.2-12.2 QE PHE 92 - QG GLU 353 far 0 97 0 - 6.3-18.5 Violated in 18 structures by 0.90 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.68: QE PHE 50 + QG GLU 53 OK 68 76 98 92 3.5-5.3 797/801=47, 265=36...(7) QD PHE 47 - QG GLU 53 far 0 73 0 - 9.6-11.7 Violated in 4 structures by 0.09 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.97: H THR 56 + QG GLU 53 OK 94 95 100 100 2.1-2.7 814=91, 3.6/1710=61...(11) H HIS 51 + QG GLU 53 OK 43 100 50 85 4.8-6.5 784/2043=44, 782/2086=40...(6) H ALA 63 - QG GLU 53 far 0 100 0 - 7.8-9.8 Violated in 1 structures by 0.01 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 0 out of 2 assignments used, quality = 0.00: H GLN 64 - QG GLU 53 far 0 68 0 - 7.0-9.0 HE1 HIS 51 - QG GLU 53 far 0 100 0 - 7.7-9.3 Violated in 20 structures by 2.60 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QG GLU 53 OK 98 100 100 98 1.8-2.3 801=62, 803/2.5=51...(13) H GLU 54 + QG GLU 53 OK 89 97 100 92 3.6-4.5 718/3.4=45, 4.7/801=28...(11) Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 5 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 3.9-5.0 816=85, 2096/1.8=73...(9) H HIS 51 - HB3 GLU 53 poor 14 97 23 64 5.8-7.2 782/2050=52, 2091/2.5=26 H GLU 90 - HG2 ARG 378 far 2 71 3 - 5.5-65.7 H GLU 90 - HG2 ARG 78 far 0 71 0 - 8.9-20.1 H ALA 63 - HB3 GLU 53 far 0 99 0 - 9.4-13.1 Violated in 1 structures by 0.01 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: H GLU 53 + HB3 GLU 53 OK 98 99 100 98 2.6-3.3 803=80, 802/1.8=61...(8) H GLU 54 + HB3 GLU 53 OK 85 89 100 96 3.6-4.4 718/3.0=51, 4.6=49...(10) H ARG 44 - HG2 ARG 78 far 0 40 0 - 9.3-25.0 Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 2.5-3.8 814/2.5=82, 816/1.8=79...(10) H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.5-8.8 H ALA 63 - QB ARG 70 far 0 86 0 - 8.0-10.3 H GLU 90 - QB ARG 70 far 0 58 0 - 9.0-15.9 H ALA 63 - HB2 GLU 53 far 0 100 0 - 9.9-13.2 H GLU 90 - QB ARG 370 far 0 58 0 - 9.9-39.1 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.99: H GLU 53 + HB2 GLU 53 OK 95 99 100 96 3.4-3.7 802=67, 803/1.8=63...(7) H GLU 54 + HB2 GLU 53 OK 84 89 100 94 2.6-3.8 718/3.0=49, 4.6=45...(10) H ARG 44 - QB ARG 70 far 0 46 0 - 8.3-14.7 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.84: H ARG 74 + QB ARG 70 OK 66 74 93 97 2.9-5.6 2610/2.5=57, 997/2.5=52...(11) H GLN 71 + QB ARG 70 OK 52 53 100 98 2.1-3.3 4.0=86, 285/2.5=40...(12) Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 2.9=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.1-2.3 718=87, 2097/3.0=23...(10) Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.89: HB3 GLU 53 + HB THR 56 OK 89 97 93 100 2.8-6.5 2081/2.1=80, ~2078=53...(16) Violated in 19 structures by 0.35 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.96: HB3 GLU 60 + HB THR 56 OK 86 98 88 100 3.0-5.6 2233/2.1=74, 3.0/2104=57...(16) HB2 GLU 53 + HB THR 56 OK 72 78 93 100 2.5-6.1 1.8/2101=62, ~2081=48...(15) QB GLU 54 - HB THR 56 far 0 78 0 - 6.5-7.3 QB GLU 54 - HB THR 356 far 0 78 0 - 8.7-39.7 Violated in 1 structures by 0.01 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 100 100 100 100 1.8-3.7 2078/2.1=72, 2.5/2101=54...(17) HB2 GLU 60 + HB THR 56 OK 70 78 90 100 1.9-5.6 2236/2.1=58, 3.0/2104=56...(17) HB3 GLN 64 - HB THR 56 far 0 99 0 - 6.4-10.3 QB GLU 67 - HB THR 56 far 0 68 0 - 9.8-13.6 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 3 assignments used, quality = 0.87: HG2 GLU 60 + HB THR 56 OK 87 100 88 100 3.6-6.4 2231/2.1=79, ~1765=57...(16) HB2 PRO 58 - HB THR 356 far 0 92 0 - 7.8-51.9 HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.0-10.1 Violated in 20 structures by 1.26 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.94: HG3 GLU 60 + HB THR 56 OK 94 95 100 100 2.0-5.5 1765/2.1=83, ~2231=58...(16) HB2 PRO 58 - HB THR 356 far 0 68 0 - 7.8-51.9 HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.0-10.1 HG3 GLU 60 - HB THR 356 far 0 95 0 - 10.0-49.8 Violated in 5 structures by 0.25 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.8-4.0 1707/3.0=76, 5.0=64...(14) QB ALA 55 - HA THR 356 far 0 100 0 - 8.6-29.9 Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: QG GLU 53 + HA THR 56 OK 100 100 100 100 3.7-4.5 2078/704=75, 814/3.0=70...(21) HB2 GLU 60 + HA THR 56 OK 78 78 100 100 2.4-4.8 2236/704=59, 3.0/2108=56...(14) HB3 GLN 64 - HA THR 56 far 0 99 0 - 7.5-12.0 Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 3.6-4.7 2229/704=86, 2105/110=63...(17) HG3 GLU 60 - HA THR 356 far 0 100 0 - 10.0-52.4 Violated in 0 structures by 0.00 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 3.2-4.7 2233/704=81, 3.0/2108=67...(17) HB2 GLU 53 + HA THR 56 OK 80 87 93 100 4.0-6.6 2096/3.0=62, ~2081=56...(17) QB GLU 54 - HA THR 56 far 0 68 0 - 6.6-7.1 QB GLU 54 - HA THR 356 far 0 68 0 - 7.3-40.9 QB ARG 123 - HA THR 56 far 0 87 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.93: HA GLU 54 + HA THR 56 OK 93 97 98 98 6.0-6.3 813/3.0=65, 2185/3.6=57...(7) QA GLY 128 - HA THR 56 far 5 100 5 - 3.8-24.2 HD3 PRO 58 - HA THR 56 far 0 68 0 - 6.4-7.5 HD3 PRO 58 - HA THR 356 far 0 68 0 - 8.3-55.0 HA GLU 54 - HA THR 356 far 0 97 0 - 8.9-55.8 HD2 PRO 97 - HA THR 56 far 0 76 0 - 9.9-15.3 Violated in 20 structures by 1.37 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 61 - QB ALA 55 far 0 100 0 - 5.5-7.8 QB ALA 61 - QB ALA 355 far 0 100 0 - 8.9-05.2 Violated in 20 structures by 3.07 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 4.6=100 QA GLY 128 - QB ALA 55 far 5 99 5 - 5.2-22.1 HD3 PRO 58 - QB ALA 355 far 0 90 0 - 6.6-31.5 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.5-8.2 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 8.1-15.6 HD2 PRO 97 - QB ALA 355 far 0 95 0 - 9.2-32.0 HA GLU 54 - QB ALA 355 far 0 100 0 - 9.2-32.3 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 9.7-18.9 Violated in 20 structures by 0.35 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.82: QG2 THR 56 + HA ALA 55 OK 82 85 100 96 4.8-5.5 818/3.6=59, 812/3.0=59...(7) QG2 THR 56 - HA ALA 355 far 0 85 0 - 7.6-29.1 Violated in 20 structures by 1.17 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.98: QB GLU 54 + HA ALA 55 OK 98 100 100 98 3.8-4.6 808/3.0=79, 2.5/2117=66...(6) HB3 GLU 60 - HA ALA 55 far 0 97 0 - 7.1-8.8 QB GLU 54 - HA ALA 355 far 0 100 0 - 7.8-44.6 HB3 GLU 60 - HA ALA 355 far 0 97 0 - 8.5-53.9 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 9.2-18.4 Violated in 1 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 61 - HA ALA 55 far 3 60 5 - 6.1-9.2 HB3 GLU 125 - HA ALA 55 far 0 95 0 - 8.2-21.2 QB ALA 61 - HA ALA 355 far 0 60 0 - 8.7-27.4 Violated in 20 structures by 2.80 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 6 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.7-4.9 2.5/2115=74, 813/3.6=57...(10) QA GLY 128 - HA ALA 55 far 5 99 5 - 4.5-26.0 HD3 PRO 58 - HA ALA 355 far 2 90 3 - 5.8-59.1 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.3-8.4 HA GLU 54 - HA ALA 355 far 0 100 0 - 8.8-60.0 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 9.1-16.8 Violated in 19 structures by 0.06 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.71: H GLY 57 + HB THR 56 OK 62 63 100 99 3.6-4.2 3.6/110=78, 4.7=68...(12) HE21 GLN 64 + HB THR 56 OK 24 99 25 99 4.5-10.8 1.7/184=68, 919/2.1=61...(9) HE21 GLN 59 - HB THR 56 far 0 68 0 - 6.2-11.6 HE21 GLN 59 - HB THR 356 far 0 68 0 - 9.1-52.4 H GLY 57 - HB THR 356 far 0 63 0 - 9.5-52.7 Violated in 2 structures by 0.01 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.4-3.2 4.0=87, 3.0/110=82...(13) H ALA 63 - HB THR 56 far 0 99 0 - 6.3-9.9 H HIS 51 - HB THR 56 far 0 98 0 - 7.6-9.7 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 3 assignments used, quality = 0.79: H GLU 53 + HB THR 56 OK 79 83 100 95 3.5-4.9 4.1/2101=57, 4.8/44=43...(9) H GLN 59 - HB THR 56 far 6 78 8 - 6.1-8.8 H GLN 59 - HB THR 356 far 0 78 0 - 9.4-52.5 Violated in 3 structures by 0.04 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.0-3.5 3.6=100 HE21 GLN 59 - HA THR 56 far 4 85 5 - 5.0-10.6 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.5-12.2 H GLY 57 - HA THR 356 far 0 81 0 - 8.5-53.9 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 63 - HA THR 56 far 0 99 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.78: H GLY 57 + HA ALA 55 OK 78 81 100 97 3.8-4.5 826/2.1=75, 4.3/2114=59...(6) H GLY 57 - HA ALA 355 far 0 81 0 - 6.7-58.2 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 7.8-12.3 HE21 GLN 59 - HA ALA 355 far 0 76 0 - 9.4-57.3 Violated in 0 structures by 0.00 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.5 3.6=100 H THR 56 - HA ALA 355 far 0 100 0 - 8.4-58.0 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.8 3.0=100 H ALA 55 - HA ALA 355 far 0 99 0 - 9.3-60.0 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 5 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 57 100 65 87 1.6-7.4 846/3.7=39, 843/3.7=36...(5) H GLY 57 - HA3 GLY 357 far 5 100 5 - 3.6-55.9 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 8.9-56.0 H LEU 122 - HA3 GLY 57 far 0 60 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-3.0 2.9=100 HE21 GLN 59 + HA2 GLY 57 OK 52 100 60 87 1.8-6.5 846/3.7=37, 843/3.7=34...(6) H GLY 57 - HA2 GLY 357 far 5 99 5 - 4.9-54.9 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 6.3-13.7 H LEU 122 - HA2 GLY 57 far 0 78 0 - 8.9-11.7 HE21 GLN 59 - HA2 GLY 357 far 0 100 0 - 9.5-56.7 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 2 out of 7 assignments used, quality = 0.67: H GLN 59 + HA2 GLY 57 OK 57 60 100 95 3.4-4.4 2130/1.8=58, 832/3.7=48...(7) H GLU 54 + HA2 GLY 57 OK 23 73 38 83 5.5-8.3 ~2185=42, 2130/1.8=32...(5) H GLU 53 - HA2 GLY 57 poor 8 95 33 27 6.0-8.0 159/2.9=26 H GLU 54 - HA2 GLY 357 far 0 73 0 - 6.9-56.4 H GLY 127 - HA2 GLY 57 far 0 60 0 - 7.2-19.2 H GLN 59 - HA2 GLY 357 far 0 60 0 - 7.9-56.3 H GLU 53 - HA2 GLY 357 far 0 95 0 - 8.9-52.1 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 2 out of 7 assignments used, quality = 0.69: H GLN 59 + HA3 GLY 57 OK 56 60 100 93 3.0-5.3 170=55, 2129/1.8=44...(6) H GLU 54 + HA3 GLY 57 OK 31 73 58 73 5.5-7.5 ~2185=34, 159/2.9=27...(5) H GLU 53 - HA3 GLY 57 far 9 95 10 - 6.0-8.1 H GLU 54 - HA3 GLY 357 far 0 73 0 - 6.7-57.4 H GLN 59 - HA3 GLY 357 far 0 60 0 - 7.0-55.2 H GLY 127 - HA3 GLY 57 far 0 60 0 - 7.4-20.1 H GLU 53 - HA3 GLY 357 far 0 95 0 - 8.4-53.1 Violated in 2 structures by 0.03 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 1.8-4.8 2140/1.8=77, 2156/3.0=59...(22) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.8-12.4 HG LEU 65 - HB2 PRO 358 far 0 100 0 - 8.8-51.7 QG2 VAL 119 - HB2 PRO 358 far 0 99 0 - 9.9-32.4 Violated in 2 structures by 0.04 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.8-4.1 2138/1.8=87, 2.1/2136=69...(18) QB ALA 116 - HB2 PRO 358 far 0 100 0 - 7.0-33.1 Violated in 2 structures by 0.05 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 2.2-5.3 2.1/2131=86, 2139/1.8=80...(22) QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 8.5-11.8 Violated in 4 structures by 0.06 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 11 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 97 - HB2 PRO 58 poor 20 100 20 - 4.7-8.3 HA GLU 54 - HB2 PRO 58 poor 18 92 20 - 5.5-8.5 HA GLU 113 - HB2 PRO 58 far 13 87 15 - 5.5-8.5 HA GLU 54 - HB2 PRO 358 far 5 92 5 - 4.0-56.3 HD3 PRO 58 - HB2 PRO 358 far 0 100 0 - 7.7-56.3 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 8.2-11.2 QA GLY 128 - HB2 PRO 58 far 0 78 0 - 8.4-20.0 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 9.0-60.4 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 9.7-11.7 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-4.0 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 6.7-11.7 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 7.0-50.3 HD2 PRO 58 - HB2 PRO 358 far 0 97 0 - 7.5-56.6 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 8.0-10.3 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.0-11.5 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 9.3-55.1 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.6-5.2 2.1/2132=76, 117/168=65...(21) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.4-10.0 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.0-10.9 Violated in 2 structures by 0.05 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 112 - HB2 PRO 58 far 0 65 0 - 9.8-11.8 Violated in 20 structures by 6.75 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 1.8-5.0 2132/1.8=59, 1620=47...(19) QG2 THR 56 - HB3 PRO 358 far 3 60 5 - 3.3-25.0 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.9-8.3 QB ALA 116 - HB3 PRO 358 far 0 99 0 - 7.3-32.9 Violated in 6 structures by 0.12 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.93: QG1 VAL 119 + HB3 PRO 58 OK 93 98 95 100 2.5-6.4 2.1/2140=81, 2133/1.8=67...(22) QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 8.4-11.5 Violated in 3 structures by 0.12 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.94: QG2 VAL 119 + HB3 PRO 58 OK 94 99 95 100 1.9-5.6 2131/1.8=74, 2.1/2139=64...(23) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 7.3-13.5 HG LEU 65 - HB3 PRO 358 far 0 100 0 - 9.0-51.5 QG2 VAL 119 - HB3 PRO 358 far 0 99 0 - 9.4-31.8 Violated in 2 structures by 0.08 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 10 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 97 - HB3 PRO 58 far 12 100 13 - 4.8-8.7 HA GLU 54 - HB3 PRO 58 far 7 92 8 - 5.3-7.9 HA GLU 54 - HB3 PRO 358 far 5 92 5 - 2.6-55.2 HA GLU 113 - HB3 PRO 58 far 2 87 3 - 5.7-8.3 HD3 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.7-56.3 QA GLY 128 - HB3 PRO 58 far 0 78 0 - 8.2-21.3 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 8.5-12.7 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 9.2-12.4 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 9.8-59.8 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 7 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 6.1-49.9 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 6.3-12.1 HD2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.7-56.1 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 8.2-11.9 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 9.0-11.7 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 9.0-54.5 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 2 out of 10 assignments used, quality = 1.00: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-4.0 3.0=100 QB GLN 59 + HD2 PRO 58 OK 49 63 80 97 4.2-6.2 3.2/832=64, ~834=38...(8) HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 5.9-10.5 HB3 PRO 58 - HD2 PRO 358 far 0 99 0 - 6.7-56.1 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 7.0-18.0 QG PRO 126 - HD2 PRO 58 far 0 93 0 - 8.6-17.0 QB GLN 59 - HD2 PRO 358 far 0 63 0 - 8.7-40.4 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 9.7-15.5 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 9.8-14.3 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 5 99 5 - 5.0-9.2 HB2 PRO 58 - HD2 PRO 358 far 0 100 0 - 7.5-56.6 HG2 GLU 60 - HD2 PRO 358 far 0 99 0 - 8.3-53.1 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 2.2-5.6 2156/1.8=86, 2140/3.0=73...(15) Violated in 5 structures by 0.14 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 poor 18 92 20 - 3.9-7.3 HA GLU 54 - HD2 PRO 358 far 5 92 5 - 1.9-57.3 QA GLY 128 - HD2 PRO 58 far 0 78 0 - 5.0-21.2 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 5.8-9.2 HD3 PRO 58 - HD2 PRO 358 far 0 100 0 - 6.7-57.0 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.6-10.6 HD2 PRO 126 - HD2 PRO 58 far 0 99 0 - 8.7-17.9 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 9 assignments used, quality = 0.89: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 2.3-3.4 3.7=97, 831/832=20...(4) HA2 GLY 57 - HD2 PRO 358 far 0 90 0 - 5.5-56.4 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 6.2-55.3 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 6.5-9.4 HA THR 56 - HD2 PRO 358 far 0 60 0 - 6.6-54.5 HA THR 56 - HD2 PRO 58 far 0 60 0 - 6.7-7.4 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 6.9-8.4 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 7.8-11.3 HA GLU 60 - HD2 PRO 358 far 0 100 0 - 8.7-54.9 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-3.5 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 5 99 5 - 4.4-56.3 HA PRO 126 - HD2 PRO 58 far 0 99 0 - 8.1-17.2 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 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 far 5 100 5 - 4.8-54.1 HA GLU 125 - HD2 PRO 58 far 0 87 0 - 8.9-17.2 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 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 0 100 0 - 6.7-57.0 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 7.0-11.0 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 9.0-52.0 HA ALA 63 - HD3 PRO 58 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.3-3.5 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 0 99 0 - 5.4-56.9 HA PRO 126 - HD3 PRO 58 far 0 99 0 - 8.1-16.9 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 - HD3 PRO 358 far 5 100 5 - 5.0-54.3 HA GLU 125 - HD3 PRO 58 far 0 87 0 - 8.7-16.0 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.96: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-4.0 3.0=100 QB GLN 59 - HD3 PRO 58 poor 15 76 20 - 4.2-6.2 HB3 PRO 58 - HD3 PRO 358 far 0 96 0 - 6.7-56.3 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 6.7-9.8 HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 7.7-16.4 QG PRO 126 - HD3 PRO 58 far 0 85 0 - 8.7-16.3 QB GLN 59 - HD3 PRO 358 far 0 76 0 - 9.3-40.2 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 9.4-13.8 Violated in 13 structures by 0.25 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HD3 PRO 58 OK 58 99 60 98 3.6-6.5 2.1/2156=50, ~2145=30...(15) QG GLU 54 - HD3 PRO 358 far 5 100 5 - 4.6-41.9 QG GLU 54 - HD3 PRO 58 far 3 100 3 - 4.8-9.4 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 5.8-9.9 HG2 PRO 58 - HD3 PRO 358 far 0 100 0 - 8.3-57.5 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 5 99 5 - 3.2-9.3 HB2 PRO 58 - HD3 PRO 358 far 0 100 0 - 7.7-56.3 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 9.6-53.8 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD3 PRO 58 OK 99 99 100 100 2.1-4.9 2145/1.8=67, 2140/3.0=63...(19) Violated in 5 structures by 0.10 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 12 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 HA GLU 54 - HG2 PRO 358 far 5 92 5 - 2.0-57.7 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 5.6-9.0 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 6.2-8.1 QA GLY 128 - HG2 PRO 58 far 0 78 0 - 7.3-19.9 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 7.6-9.1 HA3 GLY 94 - HG2 PRO 40 far 0 61 0 - 7.7-30.0 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 8.1-11.3 HD3 PRO 58 - HG2 PRO 358 far 0 100 0 - 8.3-57.5 HD2 PRO 126 - HG2 PRO 58 far 0 99 0 - 8.8-16.3 HA ARG 48 - HG2 PRO 40 far 0 85 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 6.5-51.8 HD2 PRO 58 - HG2 PRO 358 far 0 100 0 - 8.0-57.5 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 8.2-12.9 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 9.0-12.4 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 4.0-4.0 3.8=100 HA PRO 58 - HG2 PRO 358 far 5 99 5 - 5.7-56.2 HA GLU 125 - HG2 PRO 58 far 0 95 0 - 8.9-16.2 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.91: QE TYR 52 + HD3 PRO 58 OK 91 96 95 100 2.9-8.3 230/3.0=85, 2.2/2161=84...(15) QE TYR 52 - HD3 PRO 358 far 5 96 5 - 4.2-38.8 Violated in 1 structures by 0.17 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD3 PRO 58 OK 81 90 90 100 4.7-9.1 2.2/2160=65, 42/3.6=65...(16) QD TYR 52 - HD3 PRO 358 far 0 90 0 - 6.4-37.3 Violated in 19 structures by 0.89 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.80: HE22 GLN 59 + HD3 PRO 58 OK 80 81 100 99 3.1-5.9 ~846=63, 164/834=60...(10) QD PHE 92 - HD3 PRO 58 far 2 89 3 - 6.3-8.5 H LEU 96 - HD3 PRO 58 far 0 100 0 - 9.3-12.4 Violated in 10 structures by 0.22 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 99 99 100 100 3.2-4.7 1.7/2162=78, 846/1.8=77...(11) H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.3-4.8 4.8=100 H GLY 57 - HD3 PRO 358 far 5 97 5 - 5.0-56.2 H LEU 122 - HD3 PRO 58 far 0 85 0 - 6.9-10.1 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 7.1-14.6 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.6-3.9 834=89, 832/1.8=87...(14) H GLY 127 - HD3 PRO 58 far 0 89 0 - 7.3-17.3 H ALA 116 - HD3 PRO 58 far 0 100 0 - 7.4-10.1 H GLN 59 - HD3 PRO 358 far 0 89 0 - 8.1-55.7 H GLN 101 - HD3 PRO 58 far 0 97 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 99 1.7-4.0 ~846=56, 866/2.3=55...(9) HZ PHE 92 + HG3 PRO 58 OK 87 87 100 100 3.7-4.6 170/2.3=84, 168/2.3=84...(9) QD PHE 92 - HG3 PRO 58 far 5 99 5 - 6.3-7.3 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 7 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.7-2.7 836/1.8=95, 832/2.3=81...(6) H ALA 116 + HG3 PRO 58 OK 39 97 43 95 5.0-7.9 ~2138=40, ~2132=37...(10) H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.9-7.2 H GLN 59 - HG3 PRO 358 far 0 100 0 - 8.2-57.5 H GLY 127 - HG3 PRO 58 far 0 100 0 - 8.6-16.4 H GLY 127 - HG2 PRO 98 far 0 67 0 - 9.1-21.3 H GLN 101 - HG3 PRO 58 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 5 assignments used, quality = 0.00: H GLU 54 - HG3 PRO 358 far 5 99 5 - 5.4-56.1 H GLU 53 - HG3 PRO 358 far 0 89 0 - 7.1-51.8 H GLU 53 - HG3 PRO 58 far 0 89 0 - 8.7-10.6 H GLU 54 - HG3 PRO 58 far 0 99 0 - 8.9-11.2 H GLU 54 - HG2 PRO 98 far 0 67 0 - 9.1-26.2 Violated in 20 structures by 3.38 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + HB2 PRO 58 OK 93 97 95 100 2.8-8.6 46/2.3=97, 230=92...(17) QE TYR 52 - HB2 PRO 358 far 5 97 5 - 3.1-37.4 Violated in 1 structures by 0.18 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 7 assignments used, quality = 1.00: HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 1.5-2.7 168=94, 170/1.8=86...(18) QD PHE 92 + HB2 PRO 58 OK 94 95 100 100 4.5-5.5 2.2/156=73, 3.8/168=61...(16) HE22 GLN 59 + HB2 PRO 58 OK 94 98 98 98 2.5-5.4 856/2132=47, 866/3.0=37...(14) HE22 GLN 59 - HB2 PRO 358 far 0 98 0 - 8.5-56.0 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 9.0-12.8 HZ PHE 92 - HB2 PRO 358 far 0 95 0 - 9.1-56.9 QD PHE 92 - HB2 PRO 358 far 0 95 0 - 9.4-39.1 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 2 assignments used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 2.5-3.6 156=96, 2.2/168=96...(25) QE PHE 92 - HB2 PRO 358 far 0 97 0 - 8.2-39.5 Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.95: H VAL 119 + HB2 PRO 58 OK 95 100 95 100 4.3-7.5 1312/2133=78...(11) Violated in 6 structures by 0.15 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 4 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.3-4.2 4.3=100 H ALA 116 + HB2 PRO 58 OK 84 93 90 100 4.0-7.0 3.0/2132=78, 2.9/2136=77...(16) H GLN 59 - HB2 PRO 358 far 0 100 0 - 6.7-56.9 H GLN 101 - HB2 PRO 58 far 0 100 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HB3 PRO 58 OK 87 92 95 100 2.5-8.4 230/1.8=92, 46/2.3=92...(18) QE TYR 52 - HB3 PRO 358 far 5 92 5 - 2.1-37.1 Violated in 1 structures by 0.17 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 3 out of 7 assignments used, quality = 1.00: QD PHE 92 + HB3 PRO 58 OK 98 99 100 100 4.3-5.4 2.2/159=65, 3.8/170=55...(20) HE22 GLN 59 + HB3 PRO 58 OK 96 100 98 99 2.7-5.3 856/2138=52, 1.7/848=49...(15) HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 1.5-3.9 170=80, 168/1.8=78...(21) H LEU 96 - HB3 PRO 58 far 0 71 0 - 7.2-10.0 HE22 GLN 59 - HB3 PRO 358 far 0 100 0 - 8.5-56.6 HZ PHE 92 - HB3 PRO 358 far 0 87 0 - 9.1-57.3 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 2.0-3.4 156/1.8=95, 2.2/170=90...(23) QE PHE 92 - HB3 PRO 358 far 0 99 0 - 8.5-39.7 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.99: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.8-4.3 4.3=98, 836/2.3=84...(15) H ALA 116 + HB3 PRO 58 OK 70 100 70 100 3.8-8.6 981/2138=74, ~2132=43...(18) H GLN 59 - HB3 PRO 358 far 0 96 0 - 6.1-56.4 H GLN 101 - HB3 PRO 58 far 0 100 0 - 7.3-12.0 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 54 - HG2 PRO 358 far 5 96 5 - 3.6-57.4 H GLU 53 - HG2 PRO 358 far 4 79 5 - 5.4-53.1 H ALA 55 - HG2 PRO 358 far 3 64 5 - 5.3-57.6 H ARG 44 - HG2 PRO 40 far 2 100 3 - 4.4-8.5 H GLU 54 - HG2 PRO 58 far 0 96 0 - 8.0-11.7 H GLU 53 - HG2 PRO 58 far 0 79 0 - 8.5-11.6 H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.0-11.2 Violated in 19 structures by 2.15 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 3.3-4.1 832/2.3=80, 834/2.3=75...(10) H ALA 116 - HG2 PRO 58 far 17 97 18 - 5.4-8.9 H GLN 59 - HG2 PRO 358 far 0 98 0 - 8.2-57.7 H GLN 101 - HG2 PRO 58 far 0 99 0 - 8.6-10.5 H GLY 127 - HG2 PRO 58 far 0 98 0 - 8.6-17.4 Violated in 1 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.91: QE TYR 52 + HG2 PRO 58 OK 91 96 95 100 4.0-9.6 230/2.3=96, 46/3.8=86...(13) QE TYR 52 - HG2 PRO 358 far 5 96 5 - 1.8-38.7 Violated in 1 structures by 0.23 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 58 OK 87 92 95 100 3.1-8.3 2160/1.8=87, 230/3.0=86...(11) QE TYR 52 - HD2 PRO 358 far 5 92 5 - 3.3-38.3 Violated in 1 structures by 0.16 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.6-4.0 832=78, 836/2.3=74...(11) H GLY 127 - HD2 PRO 58 far 0 78 0 - 7.1-18.8 H ALA 116 - HD2 PRO 58 far 0 99 0 - 7.3-10.7 H GLN 59 - HD2 PRO 358 far 0 78 0 - 7.4-56.0 H GLN 101 - HD2 PRO 58 far 0 92 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 7 assignments used, quality = 0.94: HA GLU 53 + HA GLU 54 OK 85 87 100 98 4.3-4.4 721/2.9=83, 3.4/2085=50...(10) HA ALA 55 + HA GLU 54 OK 62 63 100 98 4.7-4.9 2117=56, 3.6/813=53...(10) HA THR 56 - HA GLU 54 far 15 100 15 - 6.0-6.3 HA GLU 60 - HA GLU 54 far 0 63 0 - 8.4-10.1 HA GLU 60 - HA GLU 354 far 0 63 0 - 8.7-52.4 HA ALA 55 - HA GLU 354 far 0 63 0 - 8.8-60.0 HA THR 56 - HA GLU 354 far 0 100 0 - 8.9-55.8 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 2.0-3.1 2190/101=51, 2.2/2184=48...(18) QE TYR 52 - HA GLU 354 far 0 100 0 - 9.8-39.4 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 1 assignment used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 4.0-4.6 2.2/2183=90, 2191/101=58...(18) Violated in 1 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 6 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.9-3.4 825/3.4=65, 826/4.6=62...(14) HE21 GLN 59 - HA GLU 54 far 12 100 13 - 6.0-10.6 HE21 GLN 59 - HA GLU 354 far 5 100 5 - 4.8-56.2 H GLY 57 - HA GLU 354 far 0 100 0 - 6.6-56.9 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 9.4-19.7 H LEU 122 - HA GLU 54 far 0 63 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.5-4.1 813=99, 154/3.6=75...(9) H ALA 63 - HA GLU 54 far 0 85 0 - 8.6-12.0 H THR 56 - HA GLU 354 far 0 99 0 - 9.1-56.7 H ALA 63 - HA GLU 354 far 0 85 0 - 9.8-50.7 Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 3 out of 3 assignments used, quality = 1.00: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.8 2.9=100 H GLU 53 + HA GLU 54 OK 71 83 95 90 4.5-5.4 4.8/2184=30, 4.5/2085=29...(10) H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 2 out of 16 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.5-3.3 101=100, 2.9/1344=39...(7) HD2 PRO 97 + QG GLU 54 OK 34 95 63 57 2.9-17.3 3426/2191=19...(9) HA2 GLY 110 - HG3 GLU 114 poor 15 94 23 69 3.5-6.0 3.5/3863=27...(8) HA2 GLY 110 - HG3 GLU 414 far 5 94 5 - 3.1-74.1 HD3 PRO 58 - QG GLU 354 far 5 90 5 - 4.6-41.9 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 4.8-9.4 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 4.9-8.8 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 5.0-21.3 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 5.1-42.2 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 6.4-16.2 QA GLY 128 - QG GLU 54 far 0 99 0 - 7.1-25.0 HA GLU 81 - HG3 GLU 414 far 0 99 0 - 7.6-69.2 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 7.8-20.7 QA GLY 128 - HG3 GLU 414 far 0 98 0 - 8.0-43.2 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 8.1-45.3 HD3 PRO 112 - HG3 GLU 414 far 0 69 0 - 8.4-67.0 Violated in 1 structures by 0.01 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 14 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 54 poor 19 96 20 - 2.7-19.5 HB2 GLU 113 - HG3 GLU 114 lone 13 98 70 19 2.9-8.2 4.6/3864=12, 4.1/3866=6 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 4.5-17.2 HB2 GLU 113 - HG3 GLU 414 far 0 98 0 - 5.4-69.1 QB GLU 99 - QG GLU 54 far 0 76 0 - 5.6-19.8 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 6.5-44.3 QB GLN 82 - HG3 GLU 114 far 0 71 0 - 6.8-15.4 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 7.6-13.3 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.1-10.0 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 8.2-37.2 QB GLU 99 - QG GLU 354 far 0 76 0 - 8.8-32.7 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 9.0-21.1 HB2 GLU 81 - HG3 GLU 414 far 0 97 0 - 9.9-70.1 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 52 + QG GLU 54 OK 98 100 100 98 2.6-5.3 2183/101=59, 2.2/2191=59...(13) Violated in 10 structures by 0.17 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.86: QD TYR 52 + QG GLU 54 OK 86 90 95 100 3.9-6.2 2.2/2190=82, 243=54...(13) Violated in 13 structures by 0.30 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.98: H GLU 54 + QG GLU 54 OK 93 96 100 97 1.8-2.5 1344=82, 2.9/101=66...(7) H ALA 55 + QG GLU 54 OK 69 71 100 97 2.3-3.9 809=65, 3.6/101=56...(7) H GLU 53 - QG GLU 54 far 4 76 5 - 4.9-6.2 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 2.9-4.9 2190/2.1=92, 2183/2.5=92...(11) QE TYR 52 - QB GLU 354 far 0 99 0 - 9.5-26.0 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 4 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.2-2.8 3.4=100 H ALA 55 + QB GLU 54 OK 69 71 100 97 2.7-3.6 4.0=84, 809/2.1=50...(6) H GLU 53 - QB GLU 54 far 0 76 0 - 5.5-6.3 H ALA 55 - QB GLU 354 far 0 71 0 - 9.5-43.4 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 3.9-5.3 2.1/2196=88, 888/877=70...(21) QD2 LEU 62 - HA GLN 359 far 5 100 5 - 5.7-30.2 HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.6-8.8 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 9.6-11.8 HB3 ARG 44 - HA ARG 346 far 0 57 0 - 9.9-39.1 Violated in 8 structures by 0.13 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 1.7-3.6 2.1/2195=56, 889/877=52...(23) QD1 LEU 62 - HA GLN 359 far 5 99 5 - 3.3-31.4 Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.59: QB ALA 116 + HA GLN 59 OK 59 60 100 98 1.8-3.1 2205/2203=49...(13) QG2 THR 56 - HA GLN 59 far 5 99 5 - 5.2-6.9 QB ALA 116 - HA GLN 359 far 0 60 0 - 6.1-33.0 QG2 THR 56 - HA GLN 359 far 0 99 0 - 7.6-27.0 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 8.0-33.0 HG3 GLN 91 - HA ARG 346 far 0 58 0 - 8.1-39.3 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.99: HB2 LEU 62 + HA GLN 59 OK 98 99 100 99 2.3-4.6 883/877=57, 3.2/2196=52...(15) HB2 LEU 45 + HA ARG 46 OK 48 57 88 96 3.9-5.4 1872/3.0=53, ~667=38...(10) QB ARG 48 - HA ARG 46 lone 7 37 100 19 4.2-5.2 665/3.0=15, 685/2215=5 HB2 LEU 45 - HA ARG 346 far 0 57 0 - 6.2-35.1 HB2 LEU 62 - HA GLN 359 far 0 99 0 - 6.8-56.4 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 9.7-12.7 QB LEU 84 - HA GLN 59 far 0 100 0 - 9.9-14.0 Violated in 3 structures by 0.02 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 1.9-4.1 4.4=100 HB2 PHE 47 - HA ARG 46 far 4 36 10 - 6.0-6.5 HB2 PHE 50 - HA ARG 46 far 1 53 3 - 6.1-8.7 QD ARG 46 - HA ARG 346 far 0 57 0 - 8.3-20.1 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 359 far 0 83 0 - 4.8-41.3 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 5.0-8.4 QG GLN 107 - QB GLN 59 far 0 99 0 - 7.8-13.9 HG3 GLN 59 - QB GLN 359 far 0 100 0 - 8.0-44.4 HG2 GLU 81 - QB GLN 59 far 0 63 0 - 9.9-20.7 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 8 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 2 92 3 - 4.2-7.7 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 5.9-14.6 QB GLN 59 - HG2 GLN 359 far 0 100 0 - 6.7-42.9 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 7.1-14.0 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 7.2-10.4 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 8.8-15.0 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 8.8-11.6 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 8 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 14 92 15 - 3.9-7.2 QB GLU 67 - HG3 GLN 59 far 0 97 0 - 6.5-14.3 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 7.2-10.9 QB GLN 59 - HG3 GLN 359 far 0 100 0 - 8.0-44.4 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 8.7-14.1 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 9.0-11.9 HG3 PRO 97 - HG3 GLN 59 far 0 97 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 99 100 100 100 2.7-4.2 1316=73, 2204/1.8=67...(13) QA GLY 127 - HG3 GLN 59 far 0 99 0 - 5.2-18.2 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 6.1-11.5 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 7.7-11.1 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 8.4-11.6 HA GLN 59 - HG3 GLN 359 far 0 100 0 - 9.6-60.0 Violated in 14 structures by 0.20 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.5-4.2 129=87, 2203/1.8=76...(10) QA GLY 121 - HG2 GLN 59 far 0 97 0 - 5.5-11.1 QA GLY 127 - HG2 GLN 59 far 0 100 0 - 5.5-17.8 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 7.4-11.8 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 7.4-11.2 HA GLN 59 - HG2 GLN 359 far 0 97 0 - 8.8-58.7 Violated in 13 structures by 0.26 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 116 + HG3 GLN 59 OK 84 85 100 100 2.1-4.7 2206/1.8=74, 1622=60...(9) QG2 THR 56 - HG3 GLN 59 poor 18 89 20 - 5.2-7.6 QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 8.2-29.7 QB ALA 116 - HG3 GLN 359 far 0 85 0 - 9.1-34.1 Violated in 8 structures by 0.14 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 116 + HG2 GLN 59 OK 84 85 100 99 1.9-4.9 2205/1.8=78, 850/3.5=55...(7) QG2 THR 56 - HG2 GLN 59 far 2 89 3 - 5.5-8.0 QB ALA 116 - HG2 GLN 359 far 0 85 0 - 8.5-34.3 QG2 THR 56 - HG2 GLN 359 far 0 89 0 - 8.8-28.4 Violated in 9 structures by 0.17 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.63: QD1 LEU 62 + HG3 GLN 59 OK 63 68 93 99 3.2-6.8 2208/1.8=75, 852/3.5=53...(9) QD1 LEU 62 - HG3 GLN 359 far 3 68 5 - 5.8-32.6 Violated in 12 structures by 0.39 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 62 + HG2 GLN 59 OK 65 68 95 100 3.5-7.1 2207/1.8=83, 852/3.5=57...(8) QD1 LEU 62 - HG2 GLN 359 far 3 68 5 - 5.6-32.7 Violated in 13 structures by 0.36 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 7 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 116 + HA GLN 59 OK 46 96 53 92 4.5-6.3 3.0/2197=53, 978/2196=35...(14) H GLN 59 - HA GLN 359 far 0 100 0 - 7.2-56.9 H LEU 68 - HA GLN 59 far 0 85 0 - 9.6-13.5 H LEU 68 - HA ARG 46 far 0 43 0 - 9.6-11.4 H ALA 116 - HA GLN 359 far 0 96 0 - 9.7-60.8 H LEU 89 - HA GLN 59 far 0 93 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.6 3.5=100 H GLU 60 - HA GLN 359 far 0 99 0 - 8.5-56.1 H GLY 39 - HA ARG 46 far 0 56 0 - 8.5-15.0 H CYS 69 - HA ARG 46 far 0 47 0 - 9.1-10.8 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 7 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.3-2.8 3.2=100 H ALA 116 - QB GLN 59 far 5 99 5 - 4.4-7.4 H LEU 68 - QB GLN 59 far 0 95 0 - 8.1-13.4 H GLY 127 - QB GLN 59 far 0 97 0 - 8.1-18.3 H GLN 59 - QB GLN 359 far 0 97 0 - 8.3-41.6 H ALA 116 - QB GLN 359 far 0 99 0 - 9.5-42.6 H GLN 101 - QB GLN 59 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.95: H GLU 60 + QB GLN 59 OK 95 100 100 95 2.2-3.6 4.0=65, 2220/2.5=35...(8) H GLU 60 - QB GLN 359 far 0 100 0 - 9.2-40.9 H GLN 105 - QB GLN 59 far 0 100 0 - 9.5-15.6 H CYS 69 - QB GLN 59 far 0 97 0 - 9.9-14.1 Violated in 2 structures by 0.01 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.4-5.5 174/2212=85, 162/3.2=67...(8) H ALA 117 - QB GLN 59 poor 17 83 55 38 3.1-7.8 1299/2275=19...(4) H ARG 123 - QB GLN 59 far 0 73 0 - 7.6-11.9 H ALA 61 - QB GLN 359 far 0 98 0 - 7.9-38.7 H ALA 117 - QB GLN 359 far 0 83 0 - 8.3-44.5 Violated in 7 structures by 0.08 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.2-5.4 877/2.5=94, 175/2212=73...(11) H GLN 64 - QB GLN 59 far 5 100 5 - 4.9-7.6 H LEU 62 - QB GLN 359 far 0 100 0 - 7.0-38.5 H LEU 93 - QB GLN 59 far 0 98 0 - 8.8-12.2 Violated in 9 structures by 0.07 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 2.8-4.0 877=97, 175/3.5=52...(15) H LEU 45 + HA ARG 46 OK 49 55 95 94 5.0-5.6 126/3.0=69, 684/2.5=64...(4) H GLN 64 - HA GLN 59 far 2 97 3 - 5.3-7.6 H LEU 62 - HA GLN 359 far 0 100 0 - 6.8-54.2 H LEU 45 - HA ARG 346 far 0 55 0 - 7.0-35.2 H LEU 93 - HA GLN 59 far 0 92 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.94: H ALA 63 + HA GLN 59 OK 90 90 100 99 2.5-5.2 176/877=69, 389/4.9=48...(10) H ALA 117 + HA GLN 59 OK 41 90 53 86 4.8-7.2 3.7/2197=63...(6) H HIS 51 - HA ARG 46 far 0 43 0 - 8.1-10.7 H ALA 63 - HA GLN 359 far 0 90 0 - 8.4-54.7 H THR 56 - HA GLN 59 far 0 63 0 - 9.1-10.2 H ALA 117 - HA GLN 359 far 0 90 0 - 9.2-63.0 Violated in 4 structures by 0.05 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.4-4.1 3.5=100 HZ PHE 92 - HG3 GLN 59 far 7 95 8 - 5.7-8.5 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 7.4-9.8 QD PHE 92 - HG3 GLN 359 far 0 95 0 - 9.3-40.2 HE22 GLN 107 - HG3 GLN 59 far 0 100 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-4.1 3.5=100 HE21 GLN 64 - HG3 GLN 59 far 2 81 3 - 5.4-13.1 H GLY 57 - HG3 GLN 59 far 0 92 0 - 6.3-8.5 H LEU 122 - HG3 GLN 59 far 0 93 0 - 6.7-12.9 H GLY 57 - HG3 GLN 359 far 0 92 0 - 9.1-57.2 Violated in 4 structures by 0.02 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.5-3.8 2223/1.8=71, 3.0/2203=62...(12) H ALA 116 - HG3 GLN 59 far 0 99 0 - 5.3-8.3 H GLY 127 - HG3 GLN 59 far 0 78 0 - 8.3-20.8 H LEU 68 - HG3 GLN 59 far 0 100 0 - 9.9-16.3 H GLN 59 - HG3 GLN 359 far 0 78 0 - 9.9-60.0 Violated in 1 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.81: H GLU 60 + HG3 GLN 59 OK 81 87 100 93 1.8-4.8 3.5/2203=64, 2212/2.5=58...(5) Violated in 9 structures by 0.19 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-4.1 3.5=100 HZ PHE 92 - HG2 GLN 59 far 7 95 8 - 5.3-8.8 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 7.5-9.8 HE22 GLN 107 - HG2 GLN 59 far 0 100 0 - 8.1-16.5 HE22 GLN 59 - HG2 GLN 359 far 0 98 0 - 8.9-59.7 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.4-4.1 3.5=100 H LEU 122 - HG2 GLN 59 far 0 93 0 - 5.6-12.8 H GLY 57 - HG2 GLN 59 far 0 92 0 - 6.2-9.2 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 6.8-13.4 HE21 GLN 59 - HG2 GLN 359 far 0 95 0 - 9.5-58.8 Violated in 3 structures by 0.02 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.5-4.0 2219/1.8=75, 3.0/2204=62...(11) H ALA 116 - HG2 GLN 59 far 5 96 5 - 5.1-8.5 H GLY 127 - HG2 GLN 59 far 0 63 0 - 8.7-20.5 H LEU 68 - HG2 GLN 59 far 0 100 0 - 9.7-17.1 H GLN 101 - HG2 GLN 59 far 0 81 0 - 9.7-16.4 Violated in 3 structures by 0.02 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.67: H GLU 60 + HG2 GLN 59 OK 67 73 100 91 2.5-5.0 3.5/2204=66, 4.6/2223=48...(4) H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.1-11.8 H GLN 105 - HG2 GLN 59 far 0 71 0 - 9.7-18.3 Violated in 12 structures by 0.23 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 63 + HA GLU 60 OK 84 97 100 87 2.4-3.2 900/389=50, 2234/3.0=35...(8) QB ALA 63 - HA GLU 67 far 2 86 3 - 4.7-7.5 QG ARG 74 - HA GLU 67 far 0 54 0 - 5.1-9.6 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 2 out of 11 assignments used, quality = 0.99: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 2.8-3.8 135/1.8=68, 1324=59...(17) HA THR 56 + HG3 GLU 60 OK 76 81 98 97 3.6-4.7 3.2/2229=44, 3.0/2105=36...(17) HA2 GLY 57 - HG3 GLU 60 far 11 73 15 - 1.9-7.5 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 7.7-14.3 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 7.8-10.1 HA2 GLY 57 - HG3 GLU 360 far 0 73 0 - 7.8-53.5 HA GLU 53 - QG GLU 99 far 0 90 0 - 7.9-20.7 HA GLU 53 - HG3 GLU 360 far 0 100 0 - 9.7-49.8 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 9.7-12.8 HA GLU 53 - QG GLU 399 far 0 90 0 - 9.9-44.3 HA THR 56 - HG3 GLU 360 far 0 81 0 - 10.0-52.4 Violated in 9 structures by 0.05 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.3-3.7 135=91, 3.0/138=63...(15) HA THR 56 - HG2 GLU 60 far 10 65 15 - 3.3-6.0 HA2 GLY 57 - HG2 GLU 60 far 7 87 8 - 3.6-7.9 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 6.2-14.1 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 9.3-11.3 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 9.3-54.1 Violated in 3 structures by 0.05 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 3 out of 7 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.4-3.0 3.0=100 HA THR 56 + HB3 GLU 60 OK 59 65 95 95 3.2-4.7 3.2/2233=39, ~2465=23...(17) HA2 GLY 57 + HB3 GLU 60 OK 23 87 60 43 3.2-6.0 ~824=14, 2.9/822=14...(5) HA GLU 67 - HB2 GLU 81 far 0 88 0 - 5.3-18.3 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 7.6-13.0 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.1-9.9 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 8.2-54.8 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.8-3.3 1765=79, 2231/1.8=73...(19) QG2 THR 56 - HG3 GLU 360 far 0 97 0 - 6.9-25.0 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 6.9-9.3 QG2 THR 56 - QG GLU 99 far 0 85 0 - 9.6-13.1 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 10.0-18.7 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.80: HG12 ILE 100 + QG GLU 99 OK 80 90 100 89 2.8-4.9 3477=36, 3.2/1613=30...(12) HB3 LEU 122 - QG GLU 99 poor 10 83 33 37 3.2-7.3 4.5/2240=33, 1611/1613=5 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 7.3-10.9 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 9.4-16.1 Violated in 20 structures by 0.42 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 2.6-4.1 1765/1.8=77, 2.1/2104=62...(16) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 6.5-10.0 QG2 THR 56 - HG2 GLU 360 far 0 97 0 - 7.8-25.4 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 9.6-18.7 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 2 assignments used, quality = 0.00: QG ARG 66 - HG2 GLU 60 far 0 97 0 - 7.3-10.3 HG12 ILE 100 - HG2 GLU 60 far 0 100 0 - 8.5-16.9 Violated in 20 structures by 4.82 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.6-3.4 2236/1.8=74, 1765/3.0=58...(19) ?HB3 LEU 73 - HB2 GLU 81 far 6 83 8 - 4.3-16.6 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 6.4-9.0 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 7.8-19.5 QG2 THR 56 - HB3 GLU 360 far 0 97 0 - 8.0-26.1 Violated in 0 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.43: QB ALA 63 + HB3 GLU 60 OK 43 68 75 84 4.3-5.5 2225/3.0=49, 863/862=34...(6) ?HB3 LEU 73 - HB2 GLU 81 far 4 47 8 - 4.3-16.6 QG ARG 66 - HB2 GLU 81 far 2 85 3 - 4.3-14.9 QG ARG 74 - HB2 GLU 81 far 0 92 0 - 5.4-14.9 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 7.5-17.8 QG ARG 66 - HB2 GLU 381 far 0 85 0 - 8.6-43.2 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.8-10.3 Violated in 20 structures by 1.27 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 4 out of 9 assignments used, quality = 0.93: QG ARG 66 + QB GLU 67 OK 75 86 95 92 2.7-5.1 4.8/951=37, 2459/2.5=29...(11) QB ALA 63 + HB2 GLU 60 OK 45 68 70 94 4.1-5.4 2234/1.8=73, 2225/3.0=49...(8) QB ALA 63 + QB GLU 67 OK 31 64 83 59 2.6-5.7 4.8/2466=16, 953/951=15...(8) QB ALA 63 + HB3 GLN 64 OK 27 31 95 90 3.8-5.1 911/910=42, 2326/3.0=42...(9) QG ARG 66 - HB3 GLN 64 far 1 45 3 - 5.1-7.7 QG ARG 74 - QB GLU 67 far 0 93 0 - 5.7-10.2 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.5-10.5 HB3 LEU 122 - QB GLU 67 far 0 96 0 - 9.1-23.2 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 12 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.6-3.4 2233/1.8=75, 2231/138=61...(21) QG2 THR 56 - HB3 GLN 64 far 4 52 8 - 4.0-7.6 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.2-8.9 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 6.5-8.4 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 6.8-44.5 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 6.9-23.9 QG2 THR 56 - QB GLU 67 far 0 94 0 - 7.1-10.1 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.6-8.8 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 8.1-31.5 QG2 THR 56 - HB2 GLU 360 far 0 97 0 - 8.1-27.2 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.5-18.4 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.75: HE22 GLN 64 + HG3 GLU 60 OK 75 100 75 100 2.2-8.3 1.7/2238=90, 923=81...(11) HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 7.7-10.2 HZ PHE 92 - QG GLU 99 far 0 60 0 - 8.7-10.5 Violated in 12 structures by 1.18 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.65: HE21 GLN 64 + HG3 GLU 60 OK 65 100 65 100 2.5-8.7 2242/1.8=80, 914=76...(10) H LEU 122 - QG GLU 99 far 0 86 0 - 6.2-8.6 H LEU 122 - HG3 GLU 60 far 0 98 0 - 9.5-17.1 Violated in 13 structures by 1.51 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 2.0-4.6 2245/1.8=77, 862/3.0=76...(16) H GLN 105 - QG GLU 99 far 0 89 0 - 7.8-9.3 H GLU 60 - HG3 GLU 360 far 0 100 0 - 9.6-53.5 Violated in 15 structures by 0.27 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: H ARG 123 - QG GLU 99 lone 2 75 28 8 4.8-7.5 4.5/2230=5, 1302/1613=3 H ARG 123 - HG3 GLU 60 far 0 89 0 - 9.1-17.1 Violated in 20 structures by 1.98 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 4 assignments used, quality = 0.96: H LEU 62 + HG3 GLU 60 OK 83 87 100 95 5.1-6.1 171/2239=64, 2244/1.8=53...(7) H ALA 102 + QG GLU 99 OK 59 69 100 86 5.0-6.0 2033/3.5=70, 458/4.9=28...(6) H GLN 64 + HG3 GLU 60 OK 40 65 80 77 3.4-7.4 388/2237=41, 188/2238=36...(5) H LEU 62 - HG3 GLU 360 far 0 87 0 - 9.6-50.5 Violated in 0 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.74: HE21 GLN 64 + HG2 GLU 60 OK 74 100 75 99 2.0-8.1 2238/1.8=72, ~923=57...(10) H LEU 122 - HG2 GLU 60 far 0 98 0 - 7.9-17.3 Violated in 15 structures by 1.31 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: H ARG 123 - HG2 GLU 60 far 0 89 0 - 7.7-17.7 H LEU 118 - HG2 GLU 60 far 0 96 0 - 8.9-15.5 Violated in 20 structures by 9.43 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.84: H LEU 62 + HG2 GLU 60 OK 75 87 95 91 5.0-6.9 171/2245=67, 2241/1.8=38...(6) H GLN 64 + HG2 GLU 60 OK 34 65 85 62 3.6-7.6 188/2242=39, 2241/1.8=19...(4) Violated in 7 structures by 0.24 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 1.9-4.4 2250/138=75, 2239/1.8=72...(15) Violated in 15 structures by 0.33 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-2.9 2.9=100 H CYS 69 + HA GLU 67 OK 62 89 90 77 3.8-5.1 959/3.6=48, 198/196=29...(4) Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 98 99 100 100 3.5-4.6 177/3.5=70, 176/389=68...(11) H GLN 64 + HA GLU 60 OK 94 100 100 94 3.3-5.1 911/2225=76, 180/389=68...(5) H GLN 64 - HA GLU 67 far 0 91 0 - 6.6-7.8 H LEU 62 - HA GLU 67 far 0 88 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.5-3.6 3.5=100 H ALA 117 - HA GLU 67 far 0 86 0 - 6.3-18.1 H ALA 117 - HA GLU 60 far 0 97 0 - 7.8-11.9 H ALA 117 - HA GLU 367 far 0 86 0 - 9.9-58.8 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 10 assignments used, quality = 0.70: H ALA 61 + HB2 GLU 60 OK 70 71 100 99 2.2-4.1 2252/1.8=80, 4.5=59...(12) H LEU 118 - QB GLU 67 far 4 80 5 - 4.4-18.1 H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.4-8.1 H GLU 114 - QB GLU 367 far 0 87 0 - 7.7-40.5 H ALA 61 - QB GLU 67 far 0 66 0 - 7.7-10.2 H ARG 123 - QB GLU 67 far 0 94 0 - 8.2-21.7 H LEU 118 - QB GLU 367 far 0 80 0 - 8.3-41.8 H GLU 114 - QB GLU 67 far 0 87 0 - 8.7-14.1 H ARG 123 - HB2 GLU 60 far 0 97 0 - 9.1-16.6 H ALA 61 - HB2 GLU 360 far 0 71 0 - 9.5-53.7 Violated in 5 structures by 0.06 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 8 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.3-3.6 862/1.8=64, 4.0=50...(17) H CYS 69 - QB GLU 67 far 2 96 3 - 4.7-5.7 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.1-9.4 H GLU 60 - QB GLU 67 far 0 84 0 - 7.6-11.3 H GLU 60 - HB3 GLN 64 far 0 44 0 - 7.8-9.7 H GLY 39 - QB GLU 367 far 0 84 0 - 9.3-23.9 H GLU 60 - HB2 GLU 360 far 0 89 0 - 9.7-56.2 H GLY 39 - QB GLU 67 far 0 84 0 - 9.9-22.4 Violated in 4 structures by 0.07 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.3-3.0 862=94, 2250/1.8=76...(18) H CYS 69 - HB2 GLU 81 far 0 97 0 - 7.7-20.5 H GLU 60 - HB3 GLU 360 far 0 97 0 - 10.0-54.9 Violated in 1 structures by 0.01 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.70: H ALA 61 + HB3 GLU 60 OK 70 71 100 98 2.4-4.0 2249/1.8=67, 172/862=51...(10) H GLU 114 - HB2 GLU 81 far 0 86 0 - 5.5-17.6 H ARG 123 - HB3 GLU 60 far 0 97 0 - 9.6-15.9 H ALA 61 - HB3 GLU 360 far 0 71 0 - 9.6-52.3 H GLU 114 - HB2 GLU 381 far 0 86 0 - 9.8-68.2 Violated in 11 structures by 0.11 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.62: H GLN 71 + QB GLU 67 OK 62 91 90 76 4.7-5.8 2481/2.5=65, 278/2463=13...(4) H ARG 74 - QB GLU 67 far 0 53 0 - 6.9-10.5 H TYR 52 - HB3 GLN 64 far 0 34 0 - 8.0-11.3 H TYR 52 - HB2 GLU 60 far 0 73 0 - 8.4-11.7 H GLN 71 - HB3 GLN 64 far 0 50 0 - 8.9-11.2 Violated in 20 structures by 1.16 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 93 100 100 93 3.4-4.4 908/2349=46, 909/2330=45...(9) H LEU 93 - HA ALA 61 far 0 99 0 - 8.5-16.9 H LEU 93 - HA ARG 108 far 0 73 0 - 8.7-13.1 H LEU 93 - HA ALA 361 far 0 99 0 - 9.4-50.7 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 99 5.1-5.5 172/3.0=85, 1671/2.1=84...(6) H GLN 105 - HA ARG 108 far 2 69 3 - 5.7-8.5 H GLN 105 - HA GLN 107 far 0 91 0 - 6.5-7.4 H CYS 69 - HA ALA 61 far 0 100 0 - 9.1-11.4 H GLU 60 - HA ALA 361 far 0 97 0 - 9.9-51.0 Violated in 20 structures by 0.71 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 1.9-3.7 71=96, 266/2.1=83...(7) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HA ALA 61 far 0 57 0 - 6.9-9.6 H GLU 67 - HA ALA 61 far 0 97 0 - 7.6-8.8 Violated in 20 structures by 3.65 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 62 - QD2 LEU 362 far 0 100 0 - 4.6-09.0 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.7-3.8 2361=74, 2.1/2374=61...(31) QD2 LEU 93 - QD2 LEU 62 poor 15 63 43 58 3.7-11.0 4.8/1173=23, 149/147=22...(6) QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 5.8-10.8 QD1 LEU 65 - QD2 LEU 362 far 0 90 0 - 7.8-05.8 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 9.3-12.7 Violated in 2 structures by 0.03 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 20 assignments used, quality = 0.89: QG1 VAL 88 + QD2 LEU 62 OK 89 100 90 99 2.1-8.4 2270/2.1=48, 2288/2.1=32...(21) QD1 LEU 93 - QD2 LEU 62 poor 15 68 23 - 3.6-10.5 QG1 VAL 88 - QD2 LEU 362 far 5 100 5 - 3.2-09.1 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 5.1-13.1 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 5.2-9.7 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 5.6-10.9 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 5.7-11.4 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 6.3-11.0 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 6.4-8.1 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 6.7-29.8 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 6.8-09.0 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 7.0-09.3 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 7.3-15.0 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 7.3-13.8 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.5-12.2 QG1 VAL 77 - QD2 LEU 62 far 0 99 0 - 8.4-16.8 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 8.7-10.1 QG2 VAL 77 - QD2 LEU 362 far 0 76 0 - 9.1-14.7 QG1 VAL 77 - QD2 LEU 362 far 0 99 0 - 9.9-15.1 Violated in 8 structures by 0.52 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD2 LEU 62 OK 87 97 95 94 2.3-9.0 1678=31, 1687/147=30...(20) QB ALA 115 - QD2 LEU 362 far 0 97 0 - 4.8-11.1 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 5.0-31.6 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 5.6-11.7 HG LEU 62 - QD2 LEU 362 far 0 100 0 - 7.3-29.1 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 7 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-3.2 3.2=100 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 4.9-14.3 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.1-6.8 HB3 LEU 62 - QD2 LEU 362 far 0 78 0 - 6.1-30.1 HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 7.1-26.2 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 8.6-03.4 Violated in 2 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 2 out of 12 assignments used, quality = 1.00: QB ALA 61 + QD2 LEU 62 OK 97 100 98 99 2.0-4.3 882/888=48, 1595=46...(17) HB3 PRO 112 + QD2 LEU 62 OK 90 95 95 100 1.6-10.4 1.8/3752=58, 3751=49...(32) HB3 GLU 113 - QD2 LEU 362 far 8 76 10 - 4.1-34.7 HB3 PRO 112 - QD2 LEU 362 far 5 95 5 - 3.1-30.4 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 5.0-6.9 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 5.1-12.4 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 5.4-29.4 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 5.9-11.4 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 7.5-36.5 QB ALA 61 - QD2 LEU 362 far 0 100 0 - 7.6-04.7 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 8.5-17.6 HB2 LYS 80 - QD2 LEU 362 far 0 78 0 - 9.3-34.5 Violated in 1 structures by 0.03 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 2 out of 24 assignments used, quality = 0.97: HB2 PRO 112 + QD2 LEU 62 OK 95 100 95 100 1.6-9.0 3752=73, 3792/2.1=57...(33) HB3 PRO 58 + QD2 LEU 62 OK 44 71 73 85 3.7-8.4 159/166=35, 2138/1618=33...(10) HB2 PRO 112 - QD2 LEU 362 far 5 100 5 - 1.9-30.7 QB GLN 59 - QD2 LEU 362 far 5 97 5 - 4.9-15.8 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 5.2-13.2 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 5.2-6.6 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 5.5-30.0 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 5.7-8.0 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 5.8-22.2 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 5.9-8.6 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.6-8.4 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 6.9-10.8 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 7.0-11.5 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 7.2-20.5 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 8.3-15.5 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 8.3-14.8 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 8.3-13.6 QB PRO 75 - QD2 LEU 362 far 0 97 0 - 8.5-18.9 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 9.1-12.5 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 9.2-20.3 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 9.4-35.8 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 9.6-30.0 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 9.8-37.3 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 9.9-25.9 Violated in 1 structures by 0.22 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 2 out of 8 assignments used, quality = 0.66: HG2 GLU 113 + QD2 LEU 62 OK 55 60 93 100 4.2-7.4 1.8/3834=69, ~3835=58...(11) HG3 GLN 64 + QD2 LEU 62 OK 23 96 40 61 5.1-8.1 2352/2315=48...(3) HG2 GLU 113 - QD2 LEU 362 far 6 60 10 - 2.4-32.6 HG2 GLN 59 - QD2 LEU 62 far 5 99 5 - 6.0-8.4 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 6.7-14.6 HG2 GLN 59 - QD2 LEU 362 far 0 99 0 - 7.0-31.4 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.6-9.9 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 8.1-16.5 Violated in 13 structures by 0.30 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 2 out of 9 assignments used, quality = 0.88: HB2 PHE 92 + QD2 LEU 62 OK 70 73 95 100 2.0-10.6 2.7/147=65, 154/166=48...(21) HB3 PHE 92 + QD2 LEU 62 OK 62 65 95 100 1.8-10.4 2.7/147=65, 1.8/3238=48...(19) HD2 ARG 66 - QD2 LEU 62 poor 14 97 30 48 3.1-7.5 940/948=22, 2277/2.1=11...(7) HB2 PHE 92 - QD2 LEU 362 far 4 73 5 - 2.8-30.1 HB3 PHE 92 - QD2 LEU 362 far 3 65 5 - 2.3-28.9 HD2 ARG 66 - QD2 LEU 362 far 0 97 0 - 7.6-29.1 HD2 ARG 78 - QD2 LEU 362 far 0 92 0 - 8.3-36.8 HD2 ARG 78 - QD2 LEU 62 far 0 92 0 - 9.4-18.4 HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 9.9-18.0 Violated in 1 structures by 0.27 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 3 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 far 0 100 0 - 4.6-09.0 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 1 out of 15 assignments used, quality = 0.67: QG1 VAL 88 + QD1 LEU 62 OK 67 100 68 100 3.8-6.7 2262/2.1=84, 2288/2.1=51...(14) QD1 LEU 118 - QD1 LEU 62 far 6 63 10 - 4.9-9.0 QG1 VAL 88 - QD1 LEU 362 far 5 100 5 - 4.9-10.0 QG2 ILE 100 - QD1 LEU 62 far 2 100 3 - 5.0-9.7 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 5.4-10.8 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 5.7-7.8 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 5.7-9.4 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 6.6-16.0 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 7.1-10.0 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 7.3-10.3 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 7.4-14.8 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 7.8-30.4 QG1 VAL 77 - QD1 LEU 62 far 0 100 0 - 8.4-18.0 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 9.4-12.6 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 10.0-10.8 Violated in 19 structures by 1.05 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 1.9-3.1 3.2=100 HB3 LEU 62 - QD1 LEU 362 far 4 78 5 - 3.6-30.9 QG2 THR 56 - QD1 LEU 62 far 2 98 3 - 4.3-6.8 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 6.7-04.5 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 7.0-12.0 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 9.6-27.2 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 QB ALA 115 + QD1 LEU 62 OK 83 97 90 96 2.2-7.8 1678/2.1=40, 4.7/1619=31...(18) HG LEU 62 - QD1 LEU 362 far 5 100 5 - 4.7-30.3 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 5.5-12.0 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 6.7-32.8 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 15 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 2.0-2.9 3.2=100 HB2 LEU 62 - QD1 LEU 362 far 5 96 5 - 4.2-30.8 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 5.2-11.9 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 6.5-9.5 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 7.8-13.2 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 8.0-12.5 HB2 ARG 108 - QD1 LEU 362 far 0 100 0 - 8.1-41.7 QE MET 83 - QD1 LEU 62 far 0 98 0 - 8.3-12.6 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 8.5-11.7 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 8.6-18.3 QD LYS 80 - QD1 LEU 362 far 0 76 0 - 8.7-21.0 HG2 ARG 70 - QD1 LEU 362 far 0 83 0 - 8.8-30.1 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 8.8-17.0 QE MET 83 - QD1 LEU 362 far 0 98 0 - 9.3-10.5 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 9.7-36.5 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 3 out of 12 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 94 100 98 97 2.0-4.9 882/889=50, 1595/2.1=49...(12) HB3 PRO 112 + QD1 LEU 62 OK 90 95 95 100 3.1-8.3 3791=60, 1.8/3792=54...(29) HB3 GLU 113 + QD1 LEU 62 OK 44 76 60 96 3.9-5.6 3.0/3837=50, 3.0/3835=36...(13) HB3 GLU 113 - QD1 LEU 362 far 8 76 10 - 3.1-35.3 HG LEU 96 - QD1 LEU 62 far 2 81 3 - 5.1-10.1 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.2-10.3 HB3 PRO 112 - QD1 LEU 362 far 0 95 0 - 5.3-31.5 QB ALA 61 - QD1 LEU 362 far 0 100 0 - 5.5-05.7 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 6.9-30.6 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 8.1-37.6 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 9.1-18.4 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 9.5-14.5 Violated in 1 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 21 assignments used, quality = 1.00: QB GLN 59 + QD1 LEU 62 OK 96 97 100 99 3.1-4.7 2.5/2196=54, 4.0/857=31...(20) HB2 PRO 112 + QD1 LEU 62 OK 95 100 95 100 2.0-6.9 3792=63, 3752/2.1=61...(32) HB3 PRO 58 + QD1 LEU 62 OK 54 71 90 84 2.0-6.0 2138/1619=38, 4.3/842=25...(10) HB2 GLU 60 - QD1 LEU 62 poor 14 68 20 - 4.9-7.9 HB2 PRO 112 - QD1 LEU 362 far 5 100 5 - 3.9-31.8 QB GLN 59 - QD1 LEU 362 far 5 97 5 - 3.3-16.6 HB3 PRO 58 - QD1 LEU 362 far 4 71 5 - 4.6-31.2 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.4-7.5 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 5.6-12.2 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 5.8-23.2 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 6.1-10.9 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 6.4-9.1 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 7.6-13.4 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 7.8-28.3 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 7.9-12.8 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 8.0-10.0 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 8.3-21.4 QB PRO 75 - QD1 LEU 362 far 0 97 0 - 8.4-19.7 QB PRO 75 - QD1 LEU 62 far 0 97 0 - 8.6-17.0 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 8.8-12.7 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 9.3-38.5 Violated in 1 structures by 0.04 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.97: HG2 GLU 113 + QD1 LEU 62 OK 85 85 100 100 2.5-5.6 1.8/3835=65, 3832=57...(12) HG2 GLN 59 + QD1 LEU 62 OK 82 87 95 99 3.5-7.1 4.2/2196=52, 828/857=50...(8) HG2 GLU 113 - QD1 LEU 362 far 8 85 10 - 1.8-33.1 HG2 GLN 59 - QD1 LEU 362 far 4 87 5 - 5.6-32.7 HG3 GLN 64 - QD1 LEU 62 far 2 100 3 - 5.4-8.6 HG3 GLN 64 - QD1 LEU 362 far 0 100 0 - 8.6-25.6 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 8.9-12.8 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.6-11.9 Violated in 2 structures by 0.03 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 6 assignments used, quality = 0.86: HB2 PHE 92 + QD1 LEU 62 OK 81 85 95 100 4.2-8.3 3238/2.1=69, ~147=64...(15) HD2 ARG 66 + QD1 LEU 62 OK 28 99 63 45 3.9-8.6 1290/4.0=15, 6.4/2306=13...(6) HD2 ARG 66 - QD1 LEU 362 far 5 99 5 - 6.3-30.2 HB2 PHE 92 - QD1 LEU 362 far 4 85 5 - 5.2-31.2 HD2 ARG 78 - QD1 LEU 62 far 0 83 0 - 9.3-19.2 HD2 ARG 78 - QD1 LEU 362 far 0 83 0 - 9.7-37.4 Violated in 3 structures by 0.06 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 3 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 far 0 100 0 - 7.3-29.1 QD1 LEU 73 - HG LEU 62 far 0 98 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 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 far 5 100 5 - 4.7-30.3 Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 2.8-4.5 2361/2.1=90, 887/884=66...(15) QD2 LEU 89 - HG LEU 62 poor 19 65 58 52 5.1-13.2 3744/3742=21, 979/982=18...(4) QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.4-15.0 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 7.9-11.4 QD2 LEU 89 - HG LEU 362 far 0 65 0 - 8.5-33.3 QD1 LEU 65 - HG LEU 362 far 0 97 0 - 8.8-26.8 QD1 LEU 84 - HG LEU 362 far 0 71 0 - 9.8-29.6 Violated in 1 structures by 0.01 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-3.0 3.0=100 QB LEU 84 - HG LEU 62 far 0 100 0 - 6.7-13.5 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 6.8-15.7 HG LEU 89 - HG LEU 62 far 0 60 0 - 7.1-17.6 HB2 LEU 62 - HG LEU 362 far 0 99 0 - 7.2-55.5 HB2 ARG 108 - HG LEU 362 far 0 100 0 - 8.7-68.2 QE MET 83 - HG LEU 62 far 0 95 0 - 9.4-15.4 HG3 ARG 123 - HG LEU 62 far 0 99 0 - 9.5-15.0 HG2 ARG 70 - HG LEU 62 far 0 90 0 - 10.0-15.0 QE MET 83 - HG LEU 362 far 0 95 0 - 10.0-31.1 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 2 out of 10 assignments used, quality = 0.99: QB ALA 61 + HG LEU 62 OK 96 99 98 100 2.9-5.3 882/884=81, 1596/2.1=73...(13) HB3 PRO 112 + HG LEU 62 OK 74 78 95 100 2.7-12.3 3791/2.1=63, 3751/2.1=60...(30) QB ARG 66 - HG LEU 62 poor 18 71 25 - 4.3-7.8 HB3 PRO 112 - HG LEU 362 far 2 78 3 - 5.9-55.9 HG LEU 96 - HG LEU 62 far 0 96 0 - 6.5-13.7 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 6.8-14.0 HG LEU 96 - HG LEU 362 far 0 96 0 - 6.9-55.1 QB ALA 61 - HG LEU 362 far 0 99 0 - 7.5-26.0 QB ARG 66 - HG LEU 362 far 0 71 0 - 9.0-38.7 HB2 LYS 80 - HG LEU 62 far 0 95 0 - 9.0-22.2 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 5.2-15.5 HB3 LEU 62 - HG LEU 362 far 0 100 0 - 6.3-55.1 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.2 3.2=100 QD2 LEU 62 - HB3 LEU 362 far 0 100 0 - 6.1-30.1 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 7.9-12.1 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 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 5.2-13.2 HB2 LEU 62 - HB3 LEU 362 far 0 100 0 - 6.7-55.6 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 7.5-16.0 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 7.8-13.3 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 8.5-20.8 HG2 ARG 70 - HB3 LEU 62 far 0 99 0 - 8.6-13.7 HB2 ARG 108 - HB3 LEU 362 far 0 95 0 - 9.1-68.9 QE MET 83 - HB3 LEU 62 far 0 76 0 - 9.2-15.5 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 9.9-40.8 QE MET 83 - HB3 LEU 362 far 0 76 0 - 9.9-32.1 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HB2 LEU 362 far 0 100 0 - 6.7-55.6 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 7.6-13.8 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 9.5-60.0 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 5 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 6.9-16.3 HB3 LEU 62 - HA LEU 362 far 0 100 0 - 8.5-53.9 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 9.3-30.4 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 9.7-58.4 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 16 assignments used, quality = 0.82: QG1 VAL 88 + HG LEU 62 OK 82 100 83 100 3.2-10.0 2262/2.1=98, 2270/2.1=89...(9) QD1 LEU 93 - HG LEU 62 poor 14 68 20 - 5.1-12.5 QG1 VAL 88 - HG LEU 362 far 5 100 5 - 5.6-30.6 HB3 LEU 96 - HG LEU 62 far 2 97 3 - 6.1-14.4 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 6.3-11.7 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 6.4-12.3 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 6.9-11.9 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 6.9-9.8 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 7.7-30.6 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 8.0-54.4 QD1 LEU 93 - HG LEU 362 far 0 68 0 - 8.3-33.3 QG2 ILE 100 - HG LEU 362 far 0 98 0 - 8.3-32.2 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 8.8-37.6 QG1 VAL 77 - HG LEU 62 far 0 99 0 - 9.3-20.9 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 9.6-36.1 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 9.6-15.5 Violated in 11 structures by 0.81 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 3 out of 15 assignments used, quality = 0.99: HA PRO 112 + QD2 LEU 62 OK 91 96 95 100 1.4-10.0 2.3/3752=55, 3746=53...(29) HA GLN 59 + QD2 LEU 62 OK 81 96 85 99 3.9-5.3 2196/2.1=54, 877/888=44...(19) HA PHE 92 + QD2 LEU 62 OK 66 71 95 98 3.7-12.1 3.7/147=42, 2.9/2317=38...(14) HA PRO 112 - QD2 LEU 362 far 5 96 5 - 3.2-31.7 HA PHE 92 - QD2 LEU 362 far 4 71 5 - 4.2-27.7 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 5.3-9.6 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 5.4-34.5 HA GLN 59 - QD2 LEU 362 far 0 96 0 - 5.7-30.2 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 6.6-15.0 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 7.2-27.6 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 7.7-16.7 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 8.1-13.7 QA GLY 121 - QD2 LEU 62 far 0 98 0 - 9.5-10.6 HA GLN 105 - QD2 LEU 362 far 0 99 0 - 9.7-35.8 QA GLY 127 - QD2 LEU 62 far 0 100 0 - 9.9-17.6 Violated in 1 structures by 0.09 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 15 assignments used, quality = 1.00: HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 1.7-3.6 2196=66, 877/889=42...(22) HA PRO 112 + QD1 LEU 62 OK 91 96 95 100 2.0-8.0 2.3/3791=48, 3746/2.1=47...(24) HA GLN 59 - QD1 LEU 362 far 5 96 5 - 3.3-31.4 HA PRO 112 - QD1 LEU 362 far 2 96 3 - 5.0-32.8 HA PHE 92 - QD1 LEU 62 far 2 71 3 - 4.7-9.6 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 5.3-8.4 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 6.3-35.6 HA PHE 92 - QD1 LEU 362 far 0 71 0 - 6.6-28.9 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 7.6-10.1 QA GLY 127 - QD1 LEU 62 far 0 100 0 - 7.7-16.2 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 8.2-12.9 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.5-12.6 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 8.9-15.9 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 9.3-23.0 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 9.8-28.7 Violated in 1 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 3 out of 10 assignments used, quality = 1.00: HA GLN 59 + HG LEU 62 OK 96 96 100 100 3.2-4.9 2196/2.1=80, 877/884=76...(19) HA PRO 112 + HG LEU 62 OK 91 96 95 100 2.4-11.8 3746/2.1=74, 3745/2.1=71...(25) HA PHE 92 + HG LEU 62 OK 26 71 38 98 5.3-13.4 3228/2.1=44, ~2317=40...(12) HB3 SER 111 - HG LEU 62 poor 6 68 33 27 5.4-12.3 3739/2282=9, 548/1270=9...(4) HA GLN 59 - HG LEU 362 far 5 96 5 - 5.2-55.8 HA PRO 112 - HG LEU 362 far 2 96 3 - 6.0-57.7 HA PHE 92 - HG LEU 362 far 2 71 3 - 5.9-52.9 HB3 SER 111 - HG LEU 362 far 0 68 0 - 6.3-60.7 HA GLN 91 - HG LEU 62 far 0 100 0 - 9.5-17.3 HA GLN 82 - HG LEU 62 far 0 92 0 - 10.0-21.3 Violated in 1 structures by 0.01 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 7 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.6 3.6=100 H ALA 117 - HA LEU 62 far 0 89 0 - 7.4-10.1 H GLU 90 - HA LEU 62 far 0 100 0 - 7.9-18.6 H HIS 51 - HA LEU 62 far 0 87 0 - 8.3-11.3 H ALA 117 - HA LEU 362 far 0 89 0 - 9.1-60.5 H THR 56 - HA LEU 62 far 0 65 0 - 9.2-12.1 H GLU 90 - HA LEU 362 far 0 100 0 - 10.0-56.0 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.93: H LEU 65 + HA LEU 62 OK 84 85 100 99 2.8-3.6 203=55, 2315/147=45...(13) H ARG 66 + HA LEU 62 OK 57 63 100 91 2.5-4.6 4.6/203=30, 211=25...(15) HE ARG 44 - HA LEU 45 poor 16 71 23 - 3.5-8.2 HE ARG 44 - HA LEU 345 far 0 71 0 - 7.4-43.6 HE ARG 44 - HA LEU 62 far 0 92 0 - 9.8-17.8 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 8 assignments used, quality = 0.98: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.7-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 81 97 98 86 3.6-4.5 180/3.6=49, 911/5.0=31...(12) H LEU 45 + HA LEU 45 OK 45 45 100 100 2.6-2.9 3.0=100 H LEU 93 - HA LEU 62 far 0 100 0 - 6.4-14.8 H LEU 93 - HA LEU 362 far 0 100 0 - 6.7-54.8 H LEU 45 - HA LEU 345 far 0 45 0 - 9.3-38.8 HE1 HIS 51 - HA LEU 45 far 0 64 0 - 9.4-14.3 H LEU 62 - HA LEU 362 far 0 85 0 - 9.8-51.9 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 2 out of 7 assignments used, quality = 0.93: H ALA 116 + HB2 LEU 62 OK 85 97 88 100 4.4-7.3 978/3.2=77, 2297/1.8=69...(13) H GLN 59 + HB2 LEU 62 OK 53 68 78 100 3.9-7.0 838=68, 3.0/2198=57...(15) H LEU 89 - HB2 LEU 62 far 0 99 0 - 6.9-13.7 H ALA 116 - HB2 LEU 362 far 0 97 0 - 7.0-60.2 H LEU 68 - HB2 LEU 62 far 0 100 0 - 7.3-9.9 H GLN 59 - HB2 LEU 362 far 0 68 0 - 7.9-55.7 H LEU 89 - HB2 LEU 362 far 0 99 0 - 8.4-58.0 Violated in 9 structures by 0.26 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.80: H ALA 63 + HB3 LEU 62 OK 80 81 100 100 2.4-3.8 4.6=80, 899/1.8=76...(9) H ALA 117 - HB3 LEU 62 far 2 97 3 - 5.3-8.8 H GLU 90 - HB3 LEU 62 far 0 100 0 - 7.8-16.1 H ALA 117 - HB3 LEU 362 far 0 97 0 - 8.1-62.2 H ALA 63 - HB3 LEU 362 far 0 81 0 - 8.3-53.7 H GLY 94 - HB3 LEU 62 far 0 68 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.75: H ALA 116 + HB3 LEU 62 OK 67 97 70 98 4.4-7.0 978/3.2=61, 977/3.2=51...(13) H GLN 59 + HB3 LEU 62 OK 24 68 35 99 4.5-8.0 838/1.8=47, 3.0/1873=45...(15) H LEU 89 - HB3 LEU 62 far 15 99 15 - 5.4-13.9 H GLN 59 - HB3 LEU 362 far 0 68 0 - 6.6-55.9 H ALA 116 - HB3 LEU 362 far 0 97 0 - 7.4-60.1 H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.0-9.4 Violated in 16 structures by 0.60 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 93 97 95 100 2.8-9.8 147/2.1=96, ~166=72...(23) HE22 GLN 59 + HG LEU 62 OK 67 93 73 99 4.8-8.3 857/2.1=80, ~852=64...(8) QD PHE 92 - HG LEU 362 far 5 97 5 - 3.1-38.2 HE22 GLN 59 - HG LEU 362 far 5 93 5 - 4.7-56.7 H LEU 96 - HG LEU 62 far 0 99 0 - 7.4-16.0 H LEU 96 - HG LEU 362 far 0 99 0 - 8.8-53.1 Violated in 1 structures by 0.13 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 2 out of 8 assignments used, quality = 0.86: H ALA 63 + HG LEU 62 OK 81 81 100 100 3.5-5.2 176/884=79, 2296/3.0=77...(9) H ALA 117 + HG LEU 62 OK 30 97 35 88 5.0-7.9 1299/2.1=70, 533/982=29...(7) H ALA 117 - HG LEU 362 far 0 97 0 - 6.8-61.7 H GLU 90 - HG LEU 62 far 0 100 0 - 7.8-17.4 H ALA 63 - HG LEU 362 far 0 81 0 - 7.9-53.2 H GLY 94 - HG LEU 62 far 0 68 0 - 8.7-16.2 H GLY 94 - HG LEU 362 far 0 68 0 - 9.1-54.3 H HIS 51 - HG LEU 62 far 0 73 0 - 9.4-13.9 Violated in 1 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 1.9-4.3 884=85, 888/2.1=59...(17) H GLN 64 - HG LEU 62 far 0 97 0 - 5.9-7.2 H LEU 93 - HG LEU 62 far 0 100 0 - 6.5-13.7 H LEU 93 - HG LEU 362 far 0 100 0 - 6.8-55.8 H LEU 62 - HG LEU 362 far 0 85 0 - 7.5-53.2 Violated in 7 structures by 0.15 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 10 assignments used, quality = 1.00: HE22 GLN 59 + QD1 LEU 62 OK 97 100 98 100 2.9-5.8 857=80, 856/1619=64...(15) QD PHE 92 + QD1 LEU 62 OK 95 100 95 100 2.4-6.8 147/2.1=88, 2.2/2302=61...(23) HZ PHE 92 + QD1 LEU 62 OK 69 73 95 99 2.5-6.7 2.2/2302=61, ~166=55...(12) HE22 GLN 59 - QD1 LEU 362 far 5 100 5 - 3.6-30.3 QD PHE 92 - QD1 LEU 362 far 5 100 5 - 4.2-16.3 HZ PHE 92 - QD1 LEU 362 far 4 73 5 - 3.8-31.2 H LEU 96 - QD1 LEU 62 far 0 85 0 - 6.9-11.9 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 8.3-12.4 H LEU 96 - QD1 LEU 362 far 0 85 0 - 8.7-29.2 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.5-12.1 Violated in 1 structures by 0.05 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 2.3-6.2 166/2.1=78, 1657/1619=77...(22) QE PHE 92 - QD1 LEU 362 far 4 83 5 - 3.7-16.7 QD PHE 50 - QD1 LEU 62 far 2 100 3 - 5.4-8.3 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 8.8-12.9 QD PHE 50 - QD1 LEU 362 far 0 100 0 - 9.9-11.0 Violated in 1 structures by 0.06 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 2 out of 8 assignments used, quality = 1.00: H ALA 117 + QD1 LEU 62 OK 100 100 100 100 4.0-5.8 1294/1619=86, 1299=73...(12) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 2.3-4.6 2296/3.2=66, 905=64...(13) H ALA 117 - QD1 LEU 362 far 5 100 5 - 4.3-36.2 H ALA 63 - QD1 LEU 362 far 3 65 5 - 5.3-29.2 H GLY 94 - QD1 LEU 62 far 0 83 0 - 7.5-11.8 H GLU 90 - QD1 LEU 62 far 0 99 0 - 8.1-12.5 H GLY 94 - QD1 LEU 362 far 0 83 0 - 8.6-30.1 H GLU 90 - QD1 LEU 362 far 0 99 0 - 9.7-32.3 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 6 assignments used, quality = 0.96: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.6-3.9 889=93, 884/2.1=88...(23) H GLN 64 + QD1 LEU 62 OK 26 100 33 80 4.1-6.8 180/905=53, 2294/4.0=22...(6) H LEU 62 - QD1 LEU 362 far 5 95 5 - 5.0-28.9 H LEU 93 - QD1 LEU 62 far 0 100 0 - 5.8-9.6 H LEU 93 - QD1 LEU 362 far 0 100 0 - 6.5-31.4 H GLN 64 - QD1 LEU 362 far 0 100 0 - 7.9-27.2 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 9 assignments used, quality = 0.97: H ALA 116 + QD1 LEU 62 OK 93 97 95 100 2.0-6.4 3.0/1619=80, 978=80...(25) H GLN 59 + QD1 LEU 62 OK 66 68 98 100 2.8-5.6 3.0/2196=65, 840/1619=41...(22) H ALA 116 - QD1 LEU 362 far 5 97 5 - 3.9-34.5 H GLN 59 - QD1 LEU 362 far 3 68 5 - 4.5-31.0 H LEU 89 - QD1 LEU 62 far 0 99 0 - 6.5-10.5 H LEU 68 - QD1 LEU 62 far 0 100 0 - 7.4-9.8 H LEU 89 - QD1 LEU 362 far 0 99 0 - 8.0-32.9 H GLN 101 - QD1 LEU 62 far 0 85 0 - 8.2-13.7 H LEU 68 - QD1 LEU 362 far 0 100 0 - 10.0-26.7 Violated in 1 structures by 0.06 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.93: H LEU 65 + QD1 LEU 62 OK 84 85 100 99 4.5-6.4 2315/2.1=91, 202/905=51...(5) H ARG 66 + QD1 LEU 62 OK 55 63 100 87 4.2-6.6 2767/2270=59, 948/2.1=38...(6) H ARG 66 - QD1 LEU 362 far 0 63 0 - 7.4-29.2 H LEU 65 - QD1 LEU 362 far 0 85 0 - 8.1-27.4 Violated in 10 structures by 0.08 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.85: H GLU 113 + QD1 LEU 62 OK 85 87 98 100 2.7-6.3 1274=87, 3.0/3837=80...(21) H GLU 113 - QD1 LEU 362 far 9 87 10 - 3.9-33.9 H GLY 110 - QD1 LEU 62 far 0 63 0 - 6.4-11.3 H VAL 88 - QD1 LEU 62 far 0 95 0 - 8.0-11.4 H GLY 110 - QD1 LEU 362 far 0 63 0 - 9.2-37.7 H VAL 88 - QD1 LEU 362 far 0 95 0 - 9.3-31.0 Violated in 2 structures by 0.09 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 10 assignments used, quality = 0.98: QD PHE 92 + QD2 LEU 62 OK 95 100 95 100 1.9-9.0 147=100, 2.2/166=66...(32) HZ PHE 92 + QD2 LEU 62 OK 69 73 95 99 3.2-9.1 2.2/166=66, 3.8/147=47...(16) QD PHE 92 - QD2 LEU 362 far 5 100 5 - 2.3-15.3 HE22 GLN 59 - QD2 LEU 362 far 5 100 5 - 4.7-29.0 HZ PHE 92 - QD2 LEU 362 far 4 73 5 - 3.7-30.0 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 5.5-7.7 H LEU 96 - QD2 LEU 62 far 0 85 0 - 5.8-14.2 H LEU 96 - QD2 LEU 362 far 0 85 0 - 6.8-28.1 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.4-9.8 HE22 GLN 107 - QD2 LEU 62 far 0 90 0 - 9.0-13.0 Violated in 1 structures by 0.21 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 62 OK 89 93 95 100 2.5-8.4 166=93, 2.2/147=82...(30) QD PHE 50 + QD2 LEU 62 OK 39 97 43 96 5.1-6.2 281/2374=63, 284/2361=59...(6) QE PHE 92 - QD2 LEU 362 far 5 93 5 - 3.1-15.6 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 9.0-11.3 Violated in 1 structures by 0.06 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 62 OK 100 100 100 100 5.1-6.5 2405/2374=82...(12) H GLU 67 + QD2 LEU 62 OK 28 78 40 89 5.5-7.7 4.6/948=37, 954/2367=34...(8) HZ2 TRP 72 - QD2 LEU 362 far 0 100 0 - 9.4-28.9 H GLU 67 - QD2 LEU 362 far 0 78 0 - 9.6-27.2 H ILE 100 - QD2 LEU 62 far 0 100 0 - 9.7-16.7 Violated in 15 structures by 0.28 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 2 out of 9 assignments used, quality = 0.86: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 3.7-4.8 904=76, 3.6/147=63...(14) H ALA 117 + QD2 LEU 62 OK 29 97 30 99 5.6-6.7 1294/1618=74...(11) H ALA 117 - QD2 LEU 362 far 5 97 5 - 5.5-35.0 H GLU 90 - QD2 LEU 62 far 2 100 3 - 5.9-14.5 H GLY 94 - QD2 LEU 62 far 0 68 0 - 6.1-14.0 H GLY 94 - QD2 LEU 362 far 0 68 0 - 6.3-29.0 H GLU 90 - QD2 LEU 362 far 0 100 0 - 7.4-31.3 H ALA 63 - QD2 LEU 362 far 0 81 0 - 7.7-28.1 H HIS 51 - QD2 LEU 62 far 0 73 0 - 7.7-9.6 Violated in 12 structures by 0.11 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 3 out of 6 assignments used, quality = 0.98: H GLN 91 + QD2 LEU 62 OK 89 99 90 100 5.5-13.9 1159/2262=77...(10) H ALA 115 + QD2 LEU 62 OK 76 81 95 100 3.7-9.0 3.1/1678=79, 1288/2.1=68...(11) H VAL 119 + QD2 LEU 62 OK 27 76 38 95 5.9-9.7 4.1/3950=70...(6) H GLN 91 - QD2 LEU 362 far 5 99 5 - 6.4-29.4 H ALA 115 - QD2 LEU 362 far 4 81 5 - 5.0-34.5 H VAL 119 - QD2 LEU 362 far 0 76 0 - 7.1-34.3 Violated in 1 structures by 0.15 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 3 out of 5 assignments used, quality = 0.99: H LEU 93 + QD2 LEU 62 OK 88 100 93 95 4.0-11.8 1173=42, 419/2317=36...(14) H LEU 62 + QD2 LEU 62 OK 85 85 100 100 1.9-4.1 888=85, 884/2.1=70...(28) H GLN 64 + QD2 LEU 62 OK 31 97 35 90 4.3-6.1 180/904=42, 4.6/2315=30...(13) H LEU 93 - QD2 LEU 362 far 5 100 5 - 4.2-30.3 H LEU 62 - QD2 LEU 362 far 0 85 0 - 7.5-27.8 Violated in 1 structures by 0.01 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 3 out of 9 assignments used, quality = 0.99: H ALA 116 + QD2 LEU 62 OK 93 97 95 100 3.1-7.9 3.0/1618=77, 978/2.1=69...(24) H LEU 89 + QD2 LEU 62 OK 83 99 85 100 4.3-12.3 4.2/2262=63, 3.0/3177=57...(14) H GLN 59 + QD2 LEU 62 OK 42 68 63 100 4.8-7.4 3.0/2195=56, ~2196=42...(18) H ALA 116 - QD2 LEU 362 far 5 97 5 - 3.9-33.3 H LEU 89 - QD2 LEU 362 far 0 99 0 - 5.9-31.9 H GLN 59 - QD2 LEU 362 far 0 68 0 - 6.2-29.8 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.6-8.3 H GLN 101 - QD2 LEU 62 far 0 85 0 - 8.1-15.6 H GLN 101 - QD2 LEU 362 far 0 85 0 - 9.8-31.4 Violated in 1 structures by 0.13 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.94: H LEU 65 + QD2 LEU 62 OK 94 95 100 100 3.4-5.3 938=70, 2400/2361=64...(13) HE ARG 44 - QD2 LEU 62 far 0 98 0 - 9.3-15.5 Violated in 8 structures by 0.22 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.91: H GLU 113 + QD2 LEU 62 OK 91 96 95 100 3.5-7.9 1275=87, 1274/2.1=73...(23) H VAL 88 - QD2 LEU 62 far 15 85 18 - 5.8-13.2 H GLU 113 - QD2 LEU 362 far 10 96 10 - 3.1-33.4 H GLY 110 - QD2 LEU 62 far 2 78 3 - 6.1-12.3 H VAL 88 - QD2 LEU 362 far 0 85 0 - 7.3-30.1 H GLY 110 - QD2 LEU 362 far 0 78 0 - 8.5-36.6 Violated in 2 structures by 0.17 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.93: H PHE 92 + QD2 LEU 62 OK 93 98 95 100 3.7-12.1 1172=82, 2401/2361=61...(20) H PHE 92 - QD2 LEU 362 far 5 98 5 - 4.3-28.8 Violated in 2 structures by 0.38 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.8 2.9=100 H ALA 117 - HA ALA 63 far 3 65 5 - 3.9-12.5 H ALA 117 - HA ALA 363 far 0 65 0 - 7.3-60.4 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.94: H ARG 66 + HA ALA 63 OK 94 98 100 96 3.3-4.8 213=61, 208/3.6=39...(9) Violated in 7 structures by 0.09 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 2 out of 3 assignments used, quality = 0.96: H LEU 62 + HA ALA 63 OK 83 95 93 95 4.8-5.5 876=76, 176/2.9=69...(6) H GLN 64 + HA ALA 63 OK 78 78 100 100 3.4-3.6 3.6=100 H LEU 93 - HA ALA 63 far 0 65 0 - 10.0-12.8 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 6 assignments used, quality = 0.84: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 2.5-4.3 2326=63, 907/911=50...(11) HB3 ASP 120 - QB ALA 63 far 3 68 5 - 2.8-11.3 HB3 ASP 120 - QB ALA 117 far 0 36 0 - 5.5-6.3 HG2 GLN 64 - QB ALA 117 far 0 48 0 - 6.3-13.5 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 8.7-32.0 HA ARG 44 - QB ALA 117 far 0 57 0 - 9.8-20.0 Violated in 3 structures by 0.05 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 16 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.5 2.5=100 HG2 GLN 71 - QB GLU 67 poor 12 53 23 - 4.6-5.6 HG2 GLN 64 - HB2 GLU 60 far 6 56 10 - 4.1-6.5 QB PRO 40 - QB GLN 71 lone 3 83 38 10 2.7-14.5 1629/1628=8, 1535=2 QB PRO 40 - QB GLN 371 far 2 83 3 - 4.8-13.6 HG2 GLN 64 - QB GLU 67 far 2 68 3 - 4.7-6.5 HB3 ASP 120 - QB GLU 67 far 2 67 3 - 4.8-17.4 HB3 ASP 120 - HB2 GLU 60 far 1 55 3 - 4.9-11.3 HA ARG 44 - QB GLN 71 far 0 87 0 - 5.1-10.4 HB3 ASP 120 - HB3 GLN 64 far 0 100 0 - 7.3-17.2 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.1-10.3 HA ARG 44 - QB GLU 67 far 0 64 0 - 8.7-12.6 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.3-15.4 HA ARG 44 - QB GLN 371 far 0 87 0 - 9.4-27.9 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.4-15.9 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 6 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 13 87 15 - 3.9-8.3 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.4-5.5 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 5.9-8.9 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.2-9.4 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 6 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 64 far 0 96 0 - 7.8-16.3 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.0-10.7 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 8.4-13.0 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 9.2-13.5 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 10.0-50.8 Violated in 0 structures by 0.00 A. Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HG3 GLN 64 far 0 97 0 - 5.6-15.8 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.5-11.9 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 64 OK 92 92 100 100 2.5-4.3 2321=78, 911/907=69...(10) QG ARG 66 - HG2 GLN 64 lone 5 65 45 16 4.9-7.0 2418/4.1=9, 2456/2455=5 Violated in 2 structures by 0.02 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 - HG2 GLN 64 far 0 89 0 - 9.3-21.6 Violated in 20 structures by 8.36 A. Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 - HB2 GLN 64 far 0 89 0 - 7.9-22.3 Violated in 20 structures by 7.63 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 2.2-3.8 2349/1.8=92, 2330/3.0=70...(9) HB THR 56 - HG2 GLN 64 far 12 99 13 - 4.6-8.7 HA ALA 55 - HG2 GLN 64 far 0 85 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.91: HA ALA 61 + HB2 GLN 64 OK 91 95 98 99 3.7-5.6 2349/2334=71...(8) HB THR 56 - HB2 GLN 64 far 0 95 0 - 6.6-10.5 Violated in 16 structures by 0.66 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 16 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.8 3.0=100 HA GLN 64 + QB GLU 67 OK 54 68 100 80 1.8-3.3 2454/2.5=33, 2453/2.5=33...(8) HA ALA 63 - QB GLU 67 poor 20 49 40 - 2.7-6.0 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 5.6-8.9 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 5.8-6.6 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 6.0-8.8 HA ARG 74 - QB GLU 67 far 0 62 0 - 6.2-10.2 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.3-8.4 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 6.4-9.4 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 7.2-12.4 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.3-8.2 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.5-9.5 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.6-10.1 HA PHE 50 - QB GLU 67 far 0 49 0 - 8.8-12.1 HA ALA 63 - QB GLN 71 far 0 70 0 - 9.5-12.5 HA TYR 52 - QB GLU 67 far 0 49 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 3 out of 19 assignments used, quality = 0.88: HA ALA 61 + HB3 GLN 64 OK 67 95 73 98 4.4-5.9 2330/1.8=65...(7) HB THR 56 + HB2 GLU 60 OK 40 49 83 100 1.9-5.6 2104/3.0=48, 2105/3.0=46...(16) HA ALA 61 + HB2 GLU 60 OK 37 49 80 95 3.9-5.6 3.0/891=41, 2.1/1607=40...(10) HB THR 56 - HB3 GLN 64 far 0 95 0 - 6.4-10.3 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 6.8-9.3 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.2-9.0 HA GLN 107 - QB GLU 67 far 0 43 0 - 7.7-22.9 HA LEU 122 - QB GLU 67 far 0 66 0 - 8.1-23.7 HB2 SER 111 - QB GLU 67 far 0 66 0 - 8.2-13.9 HA GLN 107 - QB GLN 71 far 0 61 0 - 8.4-27.4 HA GLN 107 - QB GLU 367 far 0 43 0 - 8.4-46.7 HB2 SER 111 - QB GLU 367 far 0 66 0 - 8.5-39.6 HA ARG 108 - QB GLU 67 far 0 61 0 - 8.9-21.1 HA ALA 55 - HB2 GLU 360 far 0 34 0 - 9.1-54.2 HA ARG 108 - QB GLU 367 far 0 61 0 - 9.4-44.5 HA ARG 108 - QB GLN 71 far 0 83 0 - 9.4-25.1 HA ARG 108 - QB GLN 371 far 0 83 0 - 9.4-41.9 HB THR 56 - QB GLU 67 far 0 60 0 - 9.8-13.6 HA GLN 107 - QB GLN 371 far 0 61 0 - 9.9-43.9 Violated in 9 structures by 0.15 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 6.7-14.2 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 7.6-10.9 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 8.1-52.4 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 3 assignments used, quality = 0.99: HB2 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.2-3.0 3.0=77, 1.8/2335=65...(15) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 5.8-8.6 HB VAL 119 - HG3 GLN 64 far 0 95 0 - 8.8-14.9 Violated in 7 structures by 0.08 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.99: HB3 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.2-3.0 3.0=77, 1.8/2334=64...(16) HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.4-7.5 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 4.5-9.3 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 4.8-8.1 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.2-6.7 Violated in 9 structures by 0.09 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.6-4.1 3.4=100 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 8.0-11.6 H PHE 50 - HG2 GLN 64 far 0 85 0 - 8.3-10.3 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 9.1-50.1 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-4.0 3.4=100 Violated in 3 structures by 0.04 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG2 GLN 64 far 0 89 0 - 6.7-9.1 Violated in 20 structures by 3.34 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.5-2.3 907=100, 908/1.8=70...(18) H LEU 62 + HG2 GLN 64 OK 72 95 93 82 4.0-5.0 3.6/2329=32, 176/895=29...(7) HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 9.6-15.3 H LEU 93 - HG2 GLN 64 far 0 100 0 - 9.8-17.0 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 2.2-3.7 939=90, 2352/1.8=84...(12) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.89: H TRP 72 + QB GLN 71 OK 89 91 100 98 2.6-3.2 4.0=70, 225/275=55...(7) QE PHE 47 - QB GLU 67 far 0 46 0 - 5.9-7.9 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 5.9-8.4 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.0-9.8 QE PHE 47 - QB GLN 71 far 0 65 0 - 6.3-8.7 H TRP 72 - QB GLU 67 far 0 68 0 - 7.2-8.2 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HB2 GLN 64 far 8 78 10 - 5.2-9.2 Violated in 20 structures by 2.71 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.8-3.6 909=100, 910/1.8=71...(14) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.7-7.4 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 8.6-15.5 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.3-18.4 H LEU 93 - HB2 GLN 364 far 0 100 0 - 9.6-49.0 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.3-4.3 931=97, 2348/1.8=72...(6) HE ARG 44 - HB2 GLN 64 far 0 100 0 - 8.5-18.3 Violated in 6 structures by 0.04 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.7-2.9 2.9=100 H LEU 62 - HA TYR 52 far 0 62 0 - 5.7-7.2 H LEU 62 - HA GLN 64 far 0 95 0 - 6.6-7.1 H GLN 64 - HA TYR 52 far 0 70 0 - 6.8-8.4 H LEU 93 - HA TYR 52 far 0 71 0 - 7.7-19.7 H LEU 93 - HA TYR 352 far 0 71 0 - 7.9-50.0 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 8.5-9.4 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 3 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.4-3.6 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 6.6-8.2 HE ARG 44 - HA GLN 64 far 0 99 0 - 9.3-17.6 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 3 out of 9 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.9-3.6 910=85, 909/1.8=83...(16) H GLN 64 + QB GLU 67 OK 30 67 63 72 3.9-5.6 ~2454=23, 2.9/2331=23...(10) H LEU 62 + HB2 GLU 60 OK 22 49 53 87 4.5-6.1 173/4.5=38, 175/4.0=34...(11) H GLN 64 - HB2 GLU 60 far 1 56 3 - 5.1-7.1 H LEU 62 - HB3 GLN 64 far 0 95 0 - 6.3-7.5 H LEU 45 - QB GLN 71 far 0 65 0 - 6.4-12.3 H LEU 62 - QB GLU 67 far 0 60 0 - 7.0-9.0 H LEU 45 - QB GLN 371 far 0 65 0 - 8.8-25.2 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 2 out of 7 assignments used, quality = 0.99: H LEU 65 + HB3 GLN 64 OK 99 100 100 99 3.0-4.3 931/1.8=72, 932=63...(8) H LEU 65 + QB GLU 67 OK 21 67 53 60 4.2-5.6 2478/2.5=28, 3.6/2331=19...(6) HE ARG 44 - QB GLN 71 far 2 91 3 - 4.8-11.1 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.4-8.9 HE ARG 44 - QB GLU 67 far 0 68 0 - 8.5-15.2 HE ARG 44 - QB GLN 371 far 0 91 0 - 9.3-29.5 H LEU 65 - QB GLN 71 far 0 90 0 - 9.7-10.8 Violated in 15 structures by 0.23 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.88: HA ALA 61 + HG3 GLN 64 OK 88 95 98 96 1.9-4.4 2329/1.8=55...(8) HB THR 56 - HG3 GLN 64 far 5 95 5 - 4.4-9.2 HA ALA 55 - HG3 GLN 64 far 0 73 0 - 9.0-14.1 Violated in 6 structures by 0.18 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.5-3.5 908=100, 907/1.8=77...(15) H LEU 62 + HG3 GLN 64 OK 32 99 43 77 4.2-6.6 3.6/2349=44, 2339/1.8=32...(5) H LEU 93 - HG3 GLN 64 far 0 99 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 2.3-4.6 931/2334=75, 939/1.8=72...(8) HE ARG 44 - HG3 GLN 64 far 0 100 0 - 9.4-18.9 Violated in 6 structures by 0.05 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.1-4.1 3.4=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 7.3-10.9 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG3 GLN 64 far 5 63 8 - 5.7-10.3 Violated in 20 structures by 3.47 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 3 out of 11 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 98 99 100 100 3.7-5.5 3.0/943=71, 3845/2364=49...(23) HA LEU 62 + HB3 LEU 65 OK 95 97 100 99 2.8-4.2 2368/3.2=54, 203/933=42...(17) HD3 PRO 112 + HB3 LEU 65 OK 48 93 53 97 3.4-16.6 2.3/3787=68, 2.3/3779=49...(12) HA LEU 84 - HB3 LEU 65 far 2 60 3 - 5.8-20.0 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 5.9-56.5 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 6.8-10.8 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 7.6-57.0 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 8.1-55.5 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.4-20.5 HA3 GLY 94 - HB3 LEU 365 far 0 100 0 - 9.6-52.7 HD2 PRO 97 - HB3 LEU 65 far 0 68 0 - 9.8-19.4 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 11 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 98 100 100 98 1.8-3.3 2368/3.2=52, 4.0/2366=41...(14) HA ARG 66 + HB2 LEU 65 OK 87 89 100 98 4.3-5.0 ~943=46, 3845/2365=35...(18) HD3 PRO 112 - HB2 LEU 65 far 11 76 15 - 4.2-15.4 HA GLU 113 - HB2 LEU 65 far 2 92 3 - 5.8-9.3 HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 6.5-55.9 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 6.6-56.5 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 6.6-19.2 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 8.5-21.0 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 8.9-54.8 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 9.6-51.3 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 9.7-20.8 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.1-3.2 3.2=100 HB3 LEU 89 - QD1 LEU 65 far 2 87 3 - 4.8-13.7 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 5.8-29.3 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 6.1-30.8 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.2-13.4 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 7.8-16.9 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 9.8-28.8 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 13 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.5 3.2=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.5-13.3 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 5.9-28.9 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 5.9-31.4 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 6.5-10.5 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.8-10.4 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.0-11.7 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 8.4-17.2 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 8.6-16.0 HB3 GLU 81 - QD1 LEU 365 far 0 99 0 - 8.8-33.1 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 8.9-11.2 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.1-12.1 HG LEU 118 - QD1 LEU 365 far 0 97 0 - 9.7-33.5 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 2 out of 7 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.1-4.5 2.6/281=75, 2014=70...(15) HB2 PHE 47 + QD2 LEU 65 OK 78 89 90 98 3.7-5.7 2.7/2404=66, 3.0/2379=46...(9) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 6.1-10.4 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 7.7-11.7 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 8.5-17.3 HD3 PRO 97 - QD2 LEU 365 far 0 83 0 - 9.3-25.4 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 9.8-12.6 Violated in 3 structures by 0.03 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 7 assignments used, quality = 0.89: HB3 PHE 92 + QD2 LEU 65 OK 72 76 95 100 2.1-14.4 2.7/2402=66, 3.0/3229=58...(15) HB2 PHE 92 + QD2 LEU 65 OK 59 63 95 100 2.9-14.3 2.7/2402=66, 3.0/3229=58...(13) HD2 ARG 66 - QD2 LEU 65 far 5 92 5 - 5.4-8.1 HB3 PHE 92 - QD2 LEU 365 far 4 76 5 - 2.0-26.3 HB2 PHE 92 - QD2 LEU 365 far 3 63 5 - 2.4-27.5 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.7-8.3 HD2 ARG 78 - QD2 LEU 365 far 0 97 0 - 7.8-34.0 Violated in 1 structures by 0.43 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.7-3.8 2261=76, 2374/2.1=68...(33) QD1 LEU 73 - QD1 LEU 65 far 2 95 3 - 5.3-8.4 QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 7.8-05.8 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 8.0-12.2 Violated in 2 structures by 0.01 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 7 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 far 2 90 3 - 4.5-7.3 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.0-9.1 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 6.1-15.8 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 7.4-07.2 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 8.0-06.1 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 65 far 7 92 8 - 4.8-17.7 QD2 LEU 89 - HG LEU 65 far 2 89 3 - 4.7-14.8 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 6.0-12.8 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 6.0-26.3 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 6.4-30.0 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 7.1-26.4 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 13 assignments used, quality = 0.90: QG1 VAL 88 + HB3 LEU 65 OK 90 96 95 99 1.9-13.6 2365/1.8=74, 945/943=49...(13) QG1 VAL 88 - HB3 LEU 365 far 5 96 5 - 1.6-29.4 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.7-17.0 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 6.8-14.9 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 7.3-18.7 QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 8.2-32.2 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 9.3-30.8 QD2 LEU 118 - HB3 LEU 65 far 0 100 0 - 9.4-13.2 QD1 LEU 118 - HB3 LEU 65 far 0 95 0 - 9.4-12.1 HB3 LEU 96 - HB3 LEU 365 far 0 100 0 - 9.8-52.9 QG2 ILE 100 - HB3 LEU 65 far 0 85 0 - 9.9-15.1 QG1 VAL 77 - HB3 LEU 65 far 0 90 0 - 10.0-17.9 Violated in 7 structures by 0.77 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 11 assignments used, quality = 0.75: QG1 VAL 88 + HB2 LEU 65 OK 75 87 90 96 1.8-12.6 2364/1.8=75, 945/4.7=40...(9) QG1 VAL 88 - HB2 LEU 365 far 4 87 5 - 2.0-29.0 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.1-13.7 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 7.7-17.0 QD2 LEU 118 - HB2 LEU 65 far 0 97 0 - 8.4-12.8 QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 8.6-31.7 QD1 LEU 118 - HB2 LEU 65 far 0 99 0 - 9.5-11.9 QD2 LEU 118 - HB2 LEU 365 far 0 97 0 - 9.7-35.9 HB3 LEU 96 - HB2 LEU 365 far 0 100 0 - 9.8-52.3 QG2 ILE 100 - HB2 LEU 65 far 0 71 0 - 9.9-14.4 Violated in 8 structures by 0.74 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.4-4.0 2374/3.2=83, 2361/3.2=78...(14) QD1 LEU 73 - HB2 LEU 65 far 2 100 3 - 6.2-9.3 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 2.5-4.5 2366/1.8=80, 2374/3.2=78...(19) QD1 LEU 73 - HB3 LEU 65 poor 17 100 40 43 5.9-9.4 948/943=17, 1926/315=14...(5) HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 8.0-12.7 Violated in 1 structures by 0.03 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 1.5-2.8 4.0/2361=47, 3.0/887=45...(26) HD3 PRO 112 + QD1 LEU 65 OK 24 89 28 98 3.8-12.4 2.3/3776=63, 2.3/3790=42...(16) HA ARG 66 - QD1 LEU 65 far 17 97 18 - 2.1-5.9 HA GLU 113 - QD1 LEU 365 far 2 98 3 - 4.8-30.0 HD3 PRO 112 - QD1 LEU 365 far 2 89 3 - 4.7-29.5 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 5.6-8.8 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 5.7-15.2 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 6.9-17.3 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 7.3-14.6 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 7.8-9.7 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 8.2-28.6 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 8.3-26.2 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 8.4-25.7 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 8.9-26.9 HA2 GLY 110 - QD1 LEU 65 far 0 57 0 - 9.6-13.7 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 9.7-11.8 HA LYS 80 - QD1 LEU 65 far 0 100 0 - 9.7-15.2 HA2 GLY 110 - QD1 LEU 365 far 0 57 0 - 9.9-35.4 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 2 out of 12 assignments used, quality = 0.99: HA LEU 62 + QD2 LEU 65 OK 94 95 100 99 3.4-4.5 2368/2.1=61, 4.0/2374=52...(19) HA ARG 66 + QD2 LEU 65 OK 75 99 78 98 3.3-5.8 3.0/947=51, ~943=27...(18) HD3 PRO 112 - QD2 LEU 65 far 14 96 15 - 5.1-14.6 HD3 PRO 112 - QD2 LEU 365 far 2 96 3 - 4.4-29.6 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 6.5-19.7 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 6.6-30.0 HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 6.9-26.1 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 7.7-10.0 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 8.3-16.6 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 9.0-25.3 HA LYS 80 - QD2 LEU 65 far 0 100 0 - 9.3-15.5 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 9.6-11.1 Violated in 5 structures by 0.01 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.2-3.4 2.6/281=73, 2011=70...(14) HB2 CYS 69 + QD2 LEU 65 OK 27 96 58 49 3.5-7.6 2547/2404=26...(3) HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 6.1-10.6 HG2 MET 83 - QD2 LEU 65 far 0 87 0 - 8.5-15.9 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 1.9-3.2 3.2=100 HB3 LEU 62 - QD2 LEU 65 far 2 95 3 - 4.8-6.9 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 5.4-30.9 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.1-15.8 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 7.7-18.6 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 8.2-29.0 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 7 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD2 LEU 65 poor 16 81 20 - 4.3-6.3 QD2 LEU 87 - QD2 LEU 65 far 2 97 3 - 4.0-17.4 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 6.5-06.3 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 7.5-10.5 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 8.8-07.1 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 9 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 10 97 10 - 3.1-15.4 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 5.1-09.3 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 5.1-06.2 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.3-13.7 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 5.5-11.2 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 6.8-06.5 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + QD2 LEU 65 OK 100 100 100 100 3.4-4.3 2361/2.1=69, 2375/2.1=49...(22) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 5.6-8.1 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.0-9.8 QD2 LEU 62 - QD2 LEU 365 far 0 100 0 - 9.9-05.8 Violated in 13 structures by 0.17 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 2.4-5.8 2374/2.1=81, 2261/2.1=77...(14) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.3-9.8 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 8.3-13.4 Violated in 7 structures by 0.13 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 7 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 89 - HG LEU 65 far 0 97 0 - 6.9-17.3 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 7.5-17.5 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 7.5-55.6 HB3 LEU 93 - HG LEU 365 far 0 71 0 - 7.7-53.7 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.7-21.2 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 5 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 93 - HG LEU 65 far 4 81 5 - 6.1-17.0 QB ARG 70 - HG LEU 65 far 0 65 0 - 6.4-9.4 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 6.4-53.3 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.6-11.9 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 68 + HA LEU 65 OK 95 97 100 98 1.7-3.5 2485=95, 2.1/166=30...(6) 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 3 assignments used, quality = 0.90: HA PHE 47 + QD2 LEU 65 OK 90 100 98 92 4.3-6.1 3.7/2404=69, 5.6/2405=42...(5) HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 9.2-11.2 HA VAL 77 - QD2 LEU 65 far 0 100 0 - 9.5-18.8 Violated in 19 structures by 0.63 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 3 out of 9 assignments used, quality = 1.00: HA ARG 66 + HG LEU 65 OK 99 99 100 100 2.7-6.6 ~947=54, ~943=50...(17) HA LEU 62 + HG LEU 65 OK 94 95 100 100 2.5-4.6 2368/2.1=78, 4.0/2375=68...(14) HD3 PRO 112 + HG LEU 65 OK 21 96 23 99 4.9-16.0 ~3776=62, ~3790=54...(10) HD3 PRO 112 - HG LEU 365 far 5 96 5 - 6.2-54.0 HA GLU 113 - HG LEU 65 far 0 100 0 - 7.1-11.4 HA GLU 113 - HG LEU 365 far 0 100 0 - 7.3-54.5 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 8.0-21.8 HA3 GLY 94 - HG LEU 365 far 0 99 0 - 8.3-50.0 HD2 PRO 97 - HG LEU 65 far 0 73 0 - 8.9-19.7 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.9-5.2 315=97, 2.2/302=84...(23) H GLU 67 + HB3 LEU 65 OK 91 93 98 100 4.7-5.8 954=87, 210/943=70...(12) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 7.3-15.6 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 8.0-13.6 HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 8.4-53.1 HH2 TRP 72 - HB3 LEU 365 far 0 73 0 - 9.2-52.0 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.8-12.4 Violated in 1 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.5-3.6 933=95, 930/1.8=82...(16) HE ARG 44 - HB3 LEU 65 far 0 98 0 - 6.8-14.6 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + HB2 LEU 65 OK 98 99 100 99 4.5-5.5 954/1.8=82, 210/4.7=68...(11) QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 2.0-5.6 315/1.8=93, 317/3.0=83...(20) HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 9.1-15.6 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.0-2.5 930=94, 933/1.8=75...(15) HE ARG 44 - HB2 LEU 65 far 0 98 0 - 8.0-16.1 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.31: QD PHE 92 + HA LEU 65 OK 31 81 40 96 5.7-15.0 2395/167=81, 2402/793=77 QD PHE 92 - HA LEU 365 far 4 81 5 - 6.1-34.5 H LEU 96 - HA LEU 65 far 0 100 0 - 9.6-21.2 Violated in 20 structures by 1.95 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.7-4.6 102=74, 2404/793=71...(12) Violated in 1 structures by 0.01 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 1.7-4.3 2.2/2386=75, 315/3.0=75...(13) H GLU 67 + HA LEU 65 OK 81 83 100 98 3.6-5.1 210/3.6=63, 954/3.0=49...(14) HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 7.2-14.5 H TRP 72 - HA LEU 65 far 0 78 0 - 8.9-10.4 HZ2 TRP 72 - HA LEU 365 far 0 100 0 - 9.8-50.6 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.7-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 5.5-14.2 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 4 assignments used, quality = 1.00: H GLN 64 + HB2 LEU 65 OK 97 99 100 98 3.9-5.1 4.6/930=75, 208/4.7=48...(8) H LEU 62 + HB2 LEU 65 OK 86 90 95 100 3.9-5.9 887/3.2=71, 888/2366=60...(15) H LEU 93 - HB2 LEU 65 far 7 100 8 - 5.7-16.1 H LEU 93 - HB2 LEU 365 far 5 100 5 - 6.4-53.8 Violated in 2 structures by 0.06 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 3 out of 4 assignments used, quality = 1.00: H GLN 64 + HB3 LEU 65 OK 97 99 100 98 4.6-6.1 4.6/933=72, 208/943=54...(8) H LEU 62 + HB3 LEU 65 OK 88 90 98 100 5.0-6.6 887/3.2=71, 886/2364=60...(14) H LEU 93 + HB3 LEU 65 OK 26 100 30 86 6.0-17.6 1173/2367=44...(6) H LEU 93 - HB3 LEU 365 far 5 100 5 - 5.8-54.5 Violated in 1 structures by 0.01 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.8-4.7 2405/2.1=98, 315/3.0=88...(18) H GLU 67 + HG LEU 65 OK 46 83 58 96 4.7-7.3 954/3.0=61, 957/2.1=36...(10) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 7.5-14.1 HZ2 TRP 72 - HG LEU 365 far 0 100 0 - 8.1-50.5 H TRP 72 - HG LEU 65 far 0 78 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 3 out of 5 assignments used, quality = 1.00: H GLN 64 + HG LEU 65 OK 97 99 100 98 4.4-6.8 4.6/935=76, 80/283=42...(8) H LEU 62 + HG LEU 65 OK 88 90 98 100 4.7-6.8 887/2.1=83, 888/2375=67...(14) H LEU 93 + HG LEU 65 OK 31 100 38 83 4.3-16.9 1173/2375=60, 767/2.1=37...(4) H LEU 93 - HG LEU 365 far 5 100 5 - 4.5-51.8 HE1 HIS 51 - HG LEU 65 far 0 78 0 - 9.1-13.7 Violated in 3 structures by 0.06 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 2.6-4.6 935=89, 2400/2.1=77...(16) HE ARG 44 - HG LEU 65 far 0 95 0 - 5.9-14.9 Violated in 4 structures by 0.05 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 2 out of 12 assignments used, quality = 0.98: HA PHE 92 + QD1 LEU 65 OK 95 100 95 100 1.9-13.5 3230=95, 3229/2.1=43...(21) HA PRO 112 + QD1 LEU 65 OK 54 98 58 96 3.5-11.3 3744=40, 3.8/3776=33...(16) HA GLN 91 - QD1 LEU 65 far 15 85 18 - 3.9-16.6 HA PHE 92 - QD1 LEU 365 far 5 100 5 - 3.0-25.3 HA PRO 112 - QD1 LEU 365 far 2 98 3 - 4.1-29.3 HA GLN 91 - QD1 LEU 365 far 0 85 0 - 5.5-25.1 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 6.0-31.8 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 6.2-11.7 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 8.1-14.0 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.0-11.2 QA GLY 121 - QD1 LEU 65 far 0 96 0 - 9.1-13.3 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 9.1-13.5 Violated in 3 structures by 0.40 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.87: QD PHE 92 + QD1 LEU 65 OK 87 92 95 100 1.8-10.1 2402/2.1=54, 3.7/3230=47...(22) H LEU 96 - QD1 LEU 65 far 5 100 5 - 5.0-15.5 QD PHE 92 - QD1 LEU 365 far 5 92 5 - 1.8-13.2 H LEU 96 - QD1 LEU 365 far 0 100 0 - 6.6-25.3 HE22 GLN 59 - QD1 LEU 365 far 0 85 0 - 7.0-26.7 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 7.2-9.2 Violated in 2 structures by 0.35 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.3-4.5 284=100, 281/2.1=79...(16) QE PHE 92 + QD1 LEU 65 OK 70 76 93 99 3.5-9.3 2.2/2395=72, 164=40...(15) QE PHE 92 - QD1 LEU 365 far 4 76 5 - 3.6-13.5 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 6.4-9.5 Violated in 4 structures by 0.06 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 2.3-4.5 2405/2.1=78, 317/2.1=77...(22) H GLU 67 - QD1 LEU 65 poor 19 83 25 92 4.2-6.7 954/3.2=36, 210/946=32...(14) HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 7.6-26.6 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 8.2-13.1 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.2-11.5 Violated in 10 structures by 0.14 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + QD1 LEU 65 OK 96 98 98 100 3.8-5.5 2404/2.1=83, 2.2/2397=62...(16) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 9.1-16.7 Violated in 18 structures by 0.73 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 6 assignments used, quality = 1.00: H GLN 64 + QD1 LEU 65 OK 96 99 100 97 2.8-5.6 80/284=49, 4.6/936=48...(10) H LEU 62 + QD1 LEU 65 OK 90 90 100 100 2.8-4.7 887=71, 882/1598=62...(21) H LEU 93 + QD1 LEU 65 OK 85 100 85 99 3.9-13.1 3.6/3230=68, 421/2401=55...(14) H LEU 93 - QD1 LEU 365 far 5 100 5 - 4.1-27.7 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 8.3-11.3 H LEU 62 - QD1 LEU 365 far 0 90 0 - 9.6-25.4 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.5-4.1 936=88, 935/2.1=71...(15) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 6.8-13.8 Violated in 1 structures by 0.01 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.94: H PHE 92 + QD1 LEU 65 OK 94 99 95 100 1.7-13.7 2.9/3230=74, 1170=65...(20) H PHE 92 - QD1 LEU 365 far 5 99 5 - 3.3-26.3 Violated in 2 structures by 0.48 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.87: QD PHE 92 + QD2 LEU 65 OK 87 92 95 100 3.6-12.4 2395/2.1=84, 147/2374=52...(18) QD PHE 92 - QD2 LEU 365 far 5 92 5 - 3.7-12.9 H LEU 96 - QD2 LEU 65 far 0 100 0 - 5.7-18.0 H LEU 96 - QD2 LEU 365 far 0 100 0 - 6.1-25.4 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 8.7-26.2 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 8.9-11.1 Violated in 4 structures by 0.47 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.8-3.5 281=100, 284/2.1=76...(17) QE PHE 92 - QD2 LEU 65 far 0 76 0 - 5.4-11.6 QE PHE 92 - QD2 LEU 365 far 0 76 0 - 5.4-13.2 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.9-3.6 303=74, 2.2/2405=65...(20) HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 9.2-18.8 Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.7-3.0 319=77, 2.2/2404=70...(27) H GLU 67 - QD2 LEU 65 far 6 83 8 - 4.8-6.5 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 7.0-26.6 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 7.1-12.4 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.4-10.3 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 7 assignments used, quality = 0.99: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 4.5-6.7 4.7/281=76, 76/272=71...(7) H GLU 90 + QD2 LEU 65 OK 79 99 83 96 4.6-18.3 402/2405=72, 403/1153=70 H ALA 63 + QD2 LEU 65 OK 73 95 78 100 5.2-7.1 906/2.1=82, 202/937=72...(6) H GLU 90 - QD2 LEU 365 far 5 99 5 - 4.7-28.8 H THR 56 - QD2 LEU 65 far 0 71 0 - 8.7-11.6 H ALA 117 - QD2 LEU 65 far 0 85 0 - 9.1-11.4 H ALA 117 - QD2 LEU 365 far 0 85 0 - 9.8-32.3 Violated in 1 structures by 0.01 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 3 out of 6 assignments used, quality = 1.00: H LEU 62 + QD2 LEU 65 OK 98 98 100 100 4.4-6.4 887/2.1=86, 888/2374=77...(18) H GLN 64 + QD2 LEU 65 OK 97 100 98 99 3.7-6.3 4.6/937=65, 80/281=63...(10) H LEU 93 + QD2 LEU 65 OK 94 100 95 100 4.2-15.5 3.6/3229=72, 421/1171=70...(10) H LEU 93 - QD2 LEU 365 far 5 100 5 - 3.6-27.7 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 7.2-10.8 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.5-9.9 Violated in 1 structures by 0.04 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 2.1-4.4 937=88, 2400/2.1=74...(16) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 5.9-12.0 Violated in 13 structures by 0.10 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.94: H PHE 92 + QD2 LEU 65 OK 94 99 95 100 1.9-16.1 1171=99, 2401/2.1=95...(19) H PHE 92 - QD2 LEU 365 far 5 99 5 - 1.6-26.2 Violated in 1 structures by 0.55 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 5.3-15.8 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 6.5-45.4 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 6.8-17.0 HG2 GLN 91 - QG ARG 366 far 0 83 0 - 7.6-33.7 HB3 PRO 109 - QG ARG 66 far 0 63 0 - 8.4-13.9 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 9.5-42.8 QB ARG 66 - QG ARG 366 far 0 100 0 - 9.8-23.2 HG LEU 96 - QG ARG 366 far 0 90 0 - 9.9-38.0 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.95: QG2 VAL 88 + QG ARG 66 OK 95 100 95 100 1.7-10.9 3144=98, 2425/2.1=82...(15) QG2 VAL 88 - QG ARG 366 far 5 100 5 - 2.0-14.3 ?HB3 LEU 73 - QG ARG 66 far 2 99 3 - 5.4-9.0 QG1 VAL 119 - QG ARG 66 far 0 78 0 - 8.5-13.2 QG1 VAL 119 - QG ARG 366 far 0 78 0 - 9.4-17.2 Violated in 1 structures by 0.35 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 11 assignments used, quality = 0.95: QG1 VAL 88 + QG ARG 66 OK 95 100 95 100 1.8-9.7 3147/2.1=98, 2.1/3144=93...(15) QG1 VAL 88 - QG ARG 366 far 5 100 5 - 1.9-16.2 ?HB3 LEU 73 - QG ARG 66 far 5 100 5 - 5.4-9.0 QD2 LEU 118 - QG ARG 66 far 5 97 5 - 4.8-13.7 QD2 LEU 118 - QG ARG 366 far 0 97 0 - 6.3-22.4 QD2 LEU 86 - QG ARG 366 far 0 92 0 - 6.7-17.4 QD1 LEU 118 - QG ARG 66 far 0 65 0 - 6.7-13.4 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 6.9-12.6 QD1 LEU 118 - QG ARG 366 far 0 65 0 - 7.3-21.2 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 8.3-13.0 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 8.6-14.6 Violated in 3 structures by 0.28 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 3 out of 9 assignments used, quality = 0.99: QD1 LEU 65 + QG ARG 66 OK 95 100 100 95 3.6-6.1 946/942=57, 2427/2.1=39...(11) QD1 LEU 84 + QG ARG 66 OK 82 96 95 90 3.2-9.2 3027/4.5=58, 2431/3.4=53...(4) QD1 LEU 87 + QG ARG 66 OK 27 96 53 53 4.1-13.4 2431/3.4=30, 2427/2.1=16...(5) QD2 LEU 89 - QG ARG 66 far 9 93 10 - 5.7-10.3 QD1 LEU 84 - QG ARG 366 far 5 96 5 - 3.5-15.2 ?HB3 LEU 73 - QG ARG 66 far 5 96 5 - 5.4-9.0 QD1 LEU 87 - QG ARG 366 far 5 96 5 - 5.5-15.3 QD2 LEU 89 - QG ARG 366 far 2 93 3 - 6.5-18.7 QD1 LEU 65 - QG ARG 366 far 0 100 0 - 9.5-12.7 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 2.1-2.4 2.5=100 HB3 PHE 92 - QG ARG 66 far 7 97 8 - 5.2-12.1 HB3 PHE 92 - QG ARG 366 far 2 97 3 - 5.2-37.2 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 8.4-9.8 HD2 ARG 78 - QG ARG 66 far 0 78 0 - 8.4-15.7 HD3 ARG 66 - QG ARG 366 far 0 100 0 - 9.0-38.7 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 7 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 5.9-38.5 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 6.2-11.4 HA CYS 69 - QG ARG 66 far 0 73 0 - 6.2-8.5 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 6.3-15.7 HD2 ARG 78 - QG ARG 66 far 0 60 0 - 8.4-15.7 HD2 ARG 66 - QG ARG 366 far 0 100 0 - 9.8-37.3 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.3-3.4 3.4=100 HA LEU 62 + QG ARG 66 OK 44 78 93 61 3.0-5.5 211/942=27, 185/2.1=14...(7) HD3 PRO 112 - QG ARG 66 poor 17 100 48 36 3.9-10.9 185/2.1=12, ~3780=10...(8) HD3 PRO 112 - QG ARG 366 far 2 100 3 - 5.6-40.4 HA GLU 113 - QG ARG 366 far 2 100 3 - 5.5-40.9 HA GLU 113 - QG ARG 66 lone 1 100 25 5 4.5-9.3 1290/2.5=3, 1289/2.5=1 HA2 GLY 110 - QG ARG 366 far 0 90 0 - 5.9-46.8 HA LYS 80 - QG ARG 66 far 0 95 0 - 6.5-15.0 HA2 GLY 110 - QG ARG 66 far 0 90 0 - 8.5-13.8 HA LYS 80 - QG ARG 366 far 0 95 0 - 9.6-42.8 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 7 assignments used, quality = 0.98: HA ALA 63 + QG ARG 66 OK 97 100 100 97 2.2-3.9 2319/942=70, 2422/2.5=63...(6) HA GLN 64 + QG ARG 66 OK 56 76 93 80 3.1-6.5 214/4.8=32, 213/942=29...(8) HA GLU 114 - QG ARG 366 far 5 97 5 - 3.9-45.1 HA GLU 114 - QG ARG 66 far 5 97 5 - 4.0-12.7 HA GLU 85 - QG ARG 366 far 4 73 5 - 5.3-42.1 HA GLU 85 - QG ARG 66 far 2 73 3 - 5.7-11.3 HA TYR 52 - QG ARG 66 far 0 100 0 - 9.2-11.5 Violated in 1 structures by 0.01 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 11 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-3.4 3.3=100 HB2 LYS 80 - HD3 ARG 66 far 2 92 3 - 4.5-19.0 QB ARG 66 - HD2 ARG 78 far 0 70 0 - 7.5-14.0 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 7.5-11.9 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 8.0-14.8 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 8.1-65.1 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 8.5-16.7 QB ARG 66 - HD2 ARG 378 far 0 70 0 - 9.1-46.4 QB ARG 66 - HD3 ARG 366 far 0 100 0 - 9.3-39.9 HB2 LYS 80 - HD2 ARG 378 far 0 60 0 - 9.9-69.9 HB3 PRO 109 - HD2 ARG 378 far 0 37 0 - 9.9-71.8 Violated in 1 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 15 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 QG ARG 74 - HD2 ARG 78 far 3 68 5 - 2.7-12.2 HG2 LYS 80 - HD3 ARG 66 far 2 60 3 - 5.0-20.2 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 6.5-13.5 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 6.7-19.8 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 7.7-12.5 QG ARG 66 - HD2 ARG 78 far 0 71 0 - 8.4-15.7 HG2 LYS 80 - HD3 ARG 366 far 0 60 0 - 8.7-61.8 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 8.8-13.8 QG ARG 66 - HD3 ARG 366 far 0 100 0 - 9.0-38.7 HG2 LYS 80 - HD2 ARG 378 far 0 35 0 - 9.2-70.9 QB ALA 95 - HD2 ARG 378 far 0 53 0 - 9.8-32.0 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.8-16.4 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 2 out of 11 assignments used, quality = 0.96: HA ALA 63 + HD3 ARG 66 OK 93 100 100 93 1.9-4.5 2422/1.8=68...(6) HA GLN 64 + HD3 ARG 66 OK 34 87 60 66 3.6-8.5 214/2434=27, 2418/2.5=25...(6) HA GLU 114 - HD3 ARG 66 far 5 92 5 - 2.7-13.2 HA GLU 114 - HD3 ARG 366 far 5 92 5 - 3.9-64.7 HA ARG 74 - HD3 ARG 66 far 3 57 5 - 5.9-13.3 HA GLU 85 - HD2 ARG 78 far 3 35 8 - 4.8-16.0 HA ARG 74 - HD2 ARG 78 far 3 34 8 - 5.7-10.6 HA GLU 85 - HD2 ARG 378 far 2 35 5 - 4.6-68.7 HA GLU 85 - HD3 ARG 366 far 0 60 0 - 7.4-61.3 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 7.8-11.3 HA TYR 52 - HD3 ARG 66 far 0 100 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 11 assignments used, quality = 0.92: HA ALA 63 + HD2 ARG 66 OK 92 100 100 92 2.5-5.1 2421/1.8=57, 2319/940=53...(6) HA GLN 64 - HD2 ARG 66 poor 18 87 30 69 3.8-7.7 214/949=29, 2418/2.5=24...(6) HA GLU 114 - HD2 ARG 66 far 5 92 5 - 3.1-12.8 HA GLU 114 - HD2 ARG 366 far 5 92 5 - 3.2-63.0 HA ARG 74 - HD2 ARG 66 far 3 57 5 - 5.5-12.8 HA GLU 85 - HD2 ARG 78 far 3 34 8 - 4.8-16.0 HA ARG 74 - HD2 ARG 78 far 2 32 8 - 5.7-10.6 HA GLU 85 - HD2 ARG 378 far 2 34 5 - 4.6-68.7 HA GLU 85 - HD2 ARG 366 far 0 60 0 - 7.0-59.7 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 7.1-11.1 HA TYR 52 - HD2 ARG 66 far 0 100 0 - 10.0-14.4 Violated in 2 structures by 0.03 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 1.9-2.8 3.3=100 HB2 LYS 80 - HD2 ARG 66 far 9 92 10 - 3.6-18.3 HB3 PRO 109 - HD2 ARG 366 far 0 63 0 - 6.8-63.4 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 7.4-17.7 QB ARG 66 - HD2 ARG 78 far 0 68 0 - 7.5-14.0 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 7.5-11.9 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 8.0-14.4 QB ARG 66 - HD2 ARG 378 far 0 68 0 - 9.1-46.4 HB2 LYS 80 - HD2 ARG 378 far 0 57 0 - 9.9-69.9 HB3 PRO 109 - HD2 ARG 378 far 0 36 0 - 9.9-71.8 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 15 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 74 - HD2 ARG 78 far 3 66 5 - 2.7-12.2 HG2 LYS 80 - HD2 ARG 66 far 2 60 3 - 4.7-19.0 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 6.6-12.5 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 6.7-19.8 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 7.7-12.5 HG2 LYS 80 - HD2 ARG 366 far 0 60 0 - 8.4-60.2 QG ARG 66 - HD2 ARG 78 far 0 68 0 - 8.4-15.7 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 8.9-14.2 HG2 LYS 80 - HD2 ARG 378 far 0 34 0 - 9.2-70.9 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.4-15.6 QB ALA 95 - HD2 ARG 378 far 0 51 0 - 9.8-32.0 QG ARG 66 - HD2 ARG 366 far 0 100 0 - 9.8-37.3 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.95: QG2 VAL 88 + QB ARG 66 OK 95 100 95 100 1.7-11.2 2.1/3147=82, 3144/2.1=75...(17) QG2 VAL 88 - QB ARG 366 far 5 100 5 - 3.0-15.3 ?HB3 LEU 73 - QB ARG 66 far 2 99 3 - 5.1-8.9 QG1 VAL 119 - QB ARG 66 far 0 78 0 - 7.8-11.8 QG1 VAL 119 - QB ARG 366 far 0 78 0 - 9.4-18.1 Violated in 1 structures by 0.37 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 13 assignments used, quality = 0.95: QG1 VAL 88 + QB ARG 66 OK 95 100 95 100 1.9-9.8 3147=100, 2.1/2425=72...(19) QG1 VAL 88 - QB ARG 366 far 5 100 5 - 2.1-17.2 QD2 LEU 118 - QB ARG 66 far 5 97 5 - 4.2-12.5 ?HB3 LEU 73 - QB ARG 66 far 2 100 3 - 5.1-8.9 QD2 LEU 118 - QB ARG 366 far 2 97 3 - 5.3-23.3 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 5.7-12.8 QD1 LEU 118 - QB ARG 66 far 0 65 0 - 6.3-12.2 QD1 LEU 118 - QB ARG 366 far 0 65 0 - 6.6-22.1 QD2 LEU 86 - QB ARG 366 far 0 92 0 - 7.7-18.5 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 7.7-13.0 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.9-11.2 HB3 LEU 96 - QB ARG 66 far 0 92 0 - 9.9-15.2 QG2 ILE 100 - QB ARG 66 far 0 100 0 - 9.9-16.0 Violated in 3 structures by 0.30 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 3 out of 9 assignments used, quality = 0.97: QD1 LEU 65 + QB ARG 66 OK 83 100 85 97 2.5-6.0 946/941=49, 167/4.9=47...(13) QD1 LEU 84 + QB ARG 66 OK 78 96 95 86 2.3-9.7 3027/3.4=51, 2431/2.5=49...(5) QD1 LEU 87 + QB ARG 66 OK 34 96 63 56 3.7-13.8 2431/2.5=27...(6) ?HB3 LEU 73 - QB ARG 66 far 14 96 15 - 5.1-8.9 QD2 LEU 89 - QB ARG 66 far 9 93 10 - 5.5-10.6 QD1 LEU 84 - QB ARG 366 far 5 96 5 - 4.3-16.3 QD1 LEU 87 - QB ARG 366 far 0 96 0 - 6.1-16.3 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 7.1-19.7 QD1 LEU 65 - QB ARG 366 far 0 100 0 - 10.0-13.7 Violated in 1 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 7 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.4 3.3=100 HB3 PHE 92 - QB ARG 66 far 2 97 3 - 5.3-11.6 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 5.5-38.3 HD2 ARG 78 - QB ARG 66 far 0 78 0 - 7.5-14.0 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 8.0-9.9 HD2 ARG 78 - QB ARG 366 far 0 78 0 - 9.1-46.4 HD3 ARG 66 - QB ARG 366 far 0 100 0 - 9.3-39.9 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 6 assignments used, quality = 0.95: QG2 VAL 88 + HA ARG 66 OK 95 100 95 100 1.5-14.3 2425/2.5=52, 2.1/2430=50...(23) QG2 VAL 88 - HA ARG 366 far 5 100 5 - 1.9-28.5 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 6.0-8.4 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.3-8.1 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 8.0-32.2 Violated in 1 structures by 0.54 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 21 assignments used, quality = 0.95: QG1 VAL 88 + HA ARG 66 OK 95 100 95 100 2.0-12.9 2.1/2429=86, 3147/2.5=83...(25) QG1 VAL 88 - HA GLU 113 far 7 58 13 - 5.2-7.2 QD2 LEU 86 - HA ARG 66 far 7 92 8 - 5.3-15.7 QG1 VAL 88 - HA ARG 366 far 5 100 5 - 1.8-30.6 ?HB3 LEU 73 - HA ARG 66 far 5 100 5 - 5.4-9.4 QD2 LEU 118 - HA ARG 66 far 0 97 0 - 6.5-14.5 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.7-8.8 QG1 VAL 88 - HA GLU 413 far 0 58 0 - 6.9-33.9 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.3-7.6 QG1 VAL 77 - HA GLU 113 far 0 58 0 - 7.3-20.1 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 7.6-32.2 QD2 LEU 118 - HA ARG 366 far 0 97 0 - 7.9-37.3 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 8.4-12.7 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.9-13.0 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 8.9-14.1 QD1 LEU 118 - HA ARG 66 far 0 65 0 - 9.0-13.8 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.0-13.2 QG2 VAL 77 - HA GLU 113 far 0 43 0 - 9.0-18.3 QD1 LEU 118 - HA ARG 366 far 0 65 0 - 9.2-36.0 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 9.8-41.1 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 10.0-13.9 Violated in 1 structures by 0.44 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 15 assignments used, quality = 0.80: QD1 LEU 84 + HA ARG 66 OK 67 96 90 78 1.7-12.2 3027/3.0=45, 2427/2.5=23...(10) QD1 LEU 87 + HA ARG 66 OK 38 96 73 54 2.6-17.0 2560/2541=15...(12) QD1 LEU 65 - HA ARG 66 poor 20 100 20 - 2.1-5.9 QD1 LEU 84 - HA ARG 366 far 5 96 5 - 5.2-29.6 QD1 LEU 65 - HA GLU 413 far 3 58 5 - 4.8-30.0 ?HB3 LEU 73 - HA ARG 66 far 2 96 3 - 5.4-9.4 QD1 LEU 87 - HA ARG 366 far 2 96 3 - 5.0-29.6 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 5.6-8.8 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 6.0-8.1 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 6.4-13.6 QD1 LEU 84 - HA GLU 113 far 0 51 0 - 7.3-11.6 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 7.8-33.5 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 8.9-33.3 QD2 LEU 89 - HA GLU 413 far 0 49 0 - 9.1-36.9 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 9.4-13.6 Violated in 6 structures by 0.56 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.7-3.7 4.8=100 QE PHE 47 + QG ARG 66 OK 73 87 90 94 4.5-7.0 316/3144=66...(9) HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 8.6-13.7 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD3 ARG 66 far 0 89 0 - 7.8-11.9 Violated in 20 structures by 4.49 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 2.3-5.4 952/3.3=93, 949/1.8=93...(13) QE PHE 47 - HD3 ARG 66 far 6 63 10 - 5.7-9.4 HH2 TRP 72 - HD2 ARG 78 far 5 71 8 - 5.8-18.5 QE PHE 47 - HD2 ARG 378 far 0 37 0 - 8.0-43.3 QE PHE 47 - HD2 ARG 78 far 0 37 0 - 9.1-17.7 Violated in 0 structures by 0.00 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD2 ARG 66 far 2 89 3 - 7.0-12.1 Violated in 20 structures by 4.89 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 7 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 1.5-5.1 952/3.3=95, 949=89...(16) QE PHE 47 - HD2 ARG 66 far 9 76 13 - 6.0-9.5 HH2 TRP 72 - HD2 ARG 78 far 5 66 8 - 5.8-18.5 HZ2 TRP 72 - HD2 ARG 78 far 2 37 5 - 5.0-18.0 QE PHE 47 - HD2 ARG 378 far 0 44 0 - 8.0-43.3 QE PHE 47 - HD2 ARG 78 far 0 44 0 - 9.1-17.7 HZ2 TRP 72 - HD2 ARG 378 far 0 37 0 - 9.4-63.8 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.1-3.6 952=98, 210/941=67...(17) QE PHE 47 - QB ARG 66 poor 18 76 28 86 4.1-6.7 316/2425=35, 2438/2.5=23...(10) HH2 TRP 72 - QB ARG 66 far 0 99 0 - 8.0-12.3 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 8.2-12.8 HZ2 TRP 72 - QB ARG 366 far 0 65 0 - 9.6-38.7 HH2 TRP 72 - QB ARG 366 far 0 99 0 - 9.7-37.6 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 10 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.6 3.5=100 QE PHE 47 + HA ARG 66 OK 73 76 100 96 2.6-5.5 316/2429=47, 311/2541=35...(14) HH2 TRP 72 - HA ARG 66 far 0 99 0 - 7.2-12.0 H GLU 67 - HA GLU 113 far 0 57 0 - 7.3-11.7 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 7.7-12.5 HZ2 TRP 72 - HA ARG 366 far 0 65 0 - 8.9-54.7 HH2 TRP 72 - HA ARG 366 far 0 99 0 - 9.1-53.4 H GLU 67 - HA GLU 413 far 0 57 0 - 9.2-56.1 QE PHE 47 - HA GLU 113 far 0 37 0 - 9.4-12.3 QE PHE 47 - HA GLU 413 far 0 37 0 - 9.8-38.7 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.2-4.6 940/1.8=92, 942/2.5=90...(12) H GLU 81 - HD3 ARG 66 far 0 65 0 - 6.8-16.8 H GLU 81 - HD2 ARG 78 far 0 39 0 - 7.1-11.4 H GLU 81 - HD2 ARG 378 far 0 39 0 - 9.8-71.9 Violated in 3 structures by 0.02 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 4 assignments used, quality = 0.00: H VAL 88 - HD2 ARG 378 far 1 34 3 - 6.0-64.8 H VAL 88 - HD2 ARG 78 far 0 34 0 - 7.4-17.2 H VAL 88 - HD3 ARG 66 far 0 57 0 - 7.6-14.1 H VAL 88 - HD3 ARG 366 far 0 57 0 - 8.2-56.9 Violated in 20 structures by 3.53 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 1.8-4.5 942/2.5=92, 941/3.3=90...(14) H GLU 81 - HD2 ARG 66 far 4 78 5 - 6.1-16.2 H GLU 81 - HD2 ARG 78 far 0 46 0 - 7.1-11.4 H GLU 81 - HD2 ARG 378 far 0 46 0 - 9.8-71.9 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.6-2.7 942=96, 941/2.1=95...(17) H GLU 81 - QG ARG 66 far 0 78 0 - 7.3-13.5 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.7-2.9 3.0=100 H ARG 66 - HA GLU 113 far 0 53 0 - 6.2-9.4 H GLU 81 - HA ARG 66 far 0 78 0 - 7.2-15.8 H ARG 66 - HA GLU 413 far 0 53 0 - 7.6-57.2 H GLU 81 - HA GLU 113 far 0 38 0 - 9.4-19.0 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 2 out of 9 assignments used, quality = 0.88: H LEU 68 + HA ARG 66 OK 77 99 100 79 3.4-4.9 217/3.5=61, 975=19...(7) H ALA 116 + HA GLU 113 OK 48 48 100 100 3.3-3.9 3.0/1623=72, 565/567=55...(16) H LEU 89 - HA ARG 66 far 5 95 5 - 5.0-16.6 H LEU 89 - HA ARG 366 far 0 95 0 - 6.2-57.5 H LEU 89 - HA GLU 113 far 0 50 0 - 7.5-10.2 H ALA 116 - HA GLU 413 far 0 48 0 - 8.0-63.6 H ALA 116 - HA ARG 66 far 0 92 0 - 9.4-12.1 H LEU 68 - HA GLU 113 far 0 55 0 - 9.7-13.6 H SER 79 - HA ARG 66 far 0 83 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.1-2.9 3.4=100 H GLU 81 - QB ARG 66 far 0 78 0 - 5.6-13.3 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.43: H VAL 88 + QB ARG 66 OK 43 57 78 97 4.8-14.6 3167/3147=80...(6) H VAL 88 - QB ARG 366 far 3 57 5 - 6.1-39.4 Violated in 19 structures by 1.40 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 9.9-14.2 HG2 GLU 114 - HG3 GLU 367 far 0 92 0 - 10.0-57.1 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 10 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 2 85 3 - 4.2-6.7 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 5.2-7.1 QB GLN 59 - HG3 GLU 67 far 0 96 0 - 6.9-14.4 HB2 LEU 118 - HG3 GLU 67 far 0 100 0 - 7.2-24.4 QB GLU 114 - HG3 GLU 367 far 0 99 0 - 7.7-40.8 HB2 GLU 60 - HG3 GLU 67 far 0 100 0 - 8.8-13.8 HB2 PRO 112 - HG3 GLU 67 far 0 73 0 - 9.3-15.8 HG3 MET 83 - HG3 GLU 67 far 0 63 0 - 9.5-23.1 QB GLU 114 - HG3 GLU 67 far 0 99 0 - 9.8-17.7 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 5 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.9-5.1 2457/1.8=82, 281/268=61...(10) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 7.1-10.8 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 7.6-21.7 QG2 VAL 119 - HG3 GLU 67 far 0 99 0 - 8.4-17.3 Violated in 1 structures by 0.01 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.97: HG2 GLN 71 + HG3 GLU 67 OK 97 99 100 98 3.5-5.4 3.5/270=69, 2455/1.8=67...(4) HG2 GLN 64 - HG3 GLU 67 far 5 93 5 - 5.7-8.4 HB3 ASP 120 - HG3 GLU 67 far 2 99 3 - 4.9-21.3 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.6-12.4 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 8.7-16.2 Violated in 5 structures by 0.10 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 64 + HG3 GLU 67 OK 96 100 100 96 2.4-5.6 2454/1.8=78, 2466/2.5=45...(10) HA ALA 63 - HG3 GLU 67 far 7 87 8 - 5.5-8.7 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 7.2-12.1 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 8.7-12.1 Violated in 10 structures by 0.27 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.97: HA GLN 64 + HG2 GLU 67 OK 97 100 100 98 2.0-4.5 2453/1.8=76, 2466/2.5=45...(11) HA ALA 63 - HG2 GLU 67 far 9 76 13 - 4.8-7.8 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 7.6-11.2 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 8.0-12.7 HD2 PRO 112 - HG2 GLU 67 far 0 98 0 - 9.6-16.2 Violated in 2 structures by 0.01 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 2 out of 5 assignments used, quality = 0.88: HG2 GLN 71 + HG2 GLU 67 OK 84 99 88 97 4.0-5.8 2452/1.8=70, 3.5/2473=58...(5) HG2 GLN 64 + HG2 GLU 67 OK 23 93 30 82 5.2-7.3 4.1/2454=47, 939/2478=32...(7) HB3 ASP 120 - HG2 GLU 67 far 0 99 0 - 6.6-19.7 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 8.2-11.9 QB PRO 40 - HG2 GLU 67 far 0 73 0 - 9.7-15.3 Violated in 19 structures by 0.69 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.83: QG ARG 66 + HG2 GLU 67 OK 72 89 90 90 3.9-6.7 2459/1.8=57, 4.8/950=54...(5) QB ALA 63 + HG2 GLU 67 OK 40 71 68 83 4.3-7.3 4.8/2454=47, 934/2478=29...(9) QG ARG 74 - HG2 GLU 67 far 0 96 0 - 7.5-12.1 Violated in 13 structures by 0.16 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.9-4.6 2451/1.8=78, 2.1/2458=68...(11) HG LEU 65 - HG2 GLU 67 far 7 100 8 - 5.6-10.1 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 7.3-21.9 QG2 VAL 119 - HG2 GLU 67 far 0 99 0 - 9.7-16.1 Violated in 1 structures by 0.01 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 1.9-4.5 2.1/2457=86, ~2451=65...(10) Violated in 1 structures by 0.01 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 1 out of 5 assignments used, quality = 0.75: QG ARG 66 + HG3 GLU 67 OK 75 89 93 91 4.3-7.7 4.8/2468=58, 2456/1.8=57...(5) QB ALA 63 - HG3 GLU 67 poor 17 71 30 81 3.8-8.2 4.8/2453=54, 2456/1.8=31...(5) QG ARG 74 - HG3 GLU 67 far 5 96 5 - 5.9-11.2 HB3 LEU 122 - HG3 GLU 67 far 0 100 0 - 9.9-27.6 Violated in 18 structures by 0.74 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 11 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 68 76 100 90 2.2-3.0 3.0=64, 1765/2465=19...(15) HG2 GLU 67 - HB3 GLN 64 poor 14 68 35 60 3.0-6.1 2454/3.0=19, 1361=16...(11) HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 4.7-9.8 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.5-8.9 HG2 GLU 114 - QB GLU 367 far 0 92 0 - 7.0-42.1 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 7.0-53.8 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 7.8-11.9 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 9.4-54.2 HG2 GLU 114 - QB GLU 67 far 0 92 0 - 9.8-16.2 HB2 PRO 58 - QB GLU 67 far 0 87 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 17 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HG3 GLU 67 - HB3 GLN 64 far 2 67 3 - 4.2-6.7 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.4-5.5 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 5.9-8.9 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 6.1-42.4 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.8-9.7 HB VAL 119 - QB GLU 67 far 0 96 0 - 7.1-17.6 HG2 PRO 58 - HB2 GLU 360 far 0 97 0 - 7.2-55.9 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.1-10.5 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 8.2-37.5 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 8.2-12.5 HB2 PRO 38 - QB GLU 67 far 0 98 0 - 8.6-23.3 HB2 PRO 38 - QB GLU 367 far 0 98 0 - 8.6-23.6 HG3 GLU 67 - HB2 GLU 60 far 0 97 0 - 8.8-13.8 HG3 GLU 114 - QB GLU 67 far 0 96 0 - 9.2-16.8 HG3 GLU 76 - QB GLU 67 far 0 68 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 4 out of 9 assignments used, quality = 0.95: QG ARG 66 + QB GLU 67 OK 77 89 95 92 2.7-5.1 4.8/951=37, 2459/2.5=29...(11) QB ALA 63 + HB2 GLU 60 OK 44 66 70 94 4.1-5.4 2234/1.8=73, 2225/3.0=51...(8) QB ALA 63 + HB3 GLN 64 OK 35 41 95 90 3.8-5.1 2326/3.0=42, 911/4.0=42...(9) QB ALA 63 + QB GLU 67 OK 35 71 83 60 2.6-5.7 4.8/2466=17, 953/951=15...(8) QG ARG 66 - HB3 GLN 64 far 1 54 3 - 5.1-7.7 QG ARG 74 - QB GLU 67 far 0 96 0 - 5.7-10.2 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.5-10.5 HB3 LEU 122 - QB GLU 67 far 0 100 0 - 9.1-23.2 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 2 out of 12 assignments used, quality = 0.86: QD2 LEU 68 + QB GLU 67 OK 76 99 78 99 2.7-5.9 970/4.0=53, 956/951=52...(13) QD2 LEU 68 + HB3 GLN 64 OK 43 66 90 73 1.8-7.7 ~2499=31, 2.1/2464=26...(8) HG LEU 65 - HB3 GLN 64 far 12 68 18 - 4.1-7.8 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.3-8.3 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 6.7-10.0 QG2 VAL 119 - QB GLU 67 far 0 99 0 - 7.3-14.1 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 7.4-17.8 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.7-11.3 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 9.0-13.5 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 9.2-23.3 QG2 VAL 119 - HB3 GLN 64 far 0 65 0 - 9.9-13.4 Violated in 15 structures by 0.42 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 68 + QB GLU 67 OK 96 100 98 98 3.5-5.4 971/4.0=57, 2.1/2463=50...(12) QD1 LEU 68 + HB3 GLN 64 OK 61 67 95 97 1.9-5.8 2499/3.0=54, 279/276=41...(10) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 7.7-11.1 Violated in 1 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 12 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.6-3.4 2233/1.8=75, 2229/3.0=58...(21) QG2 THR 56 - HB3 GLN 64 far 4 60 8 - 4.0-7.6 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.2-8.9 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 6.5-8.4 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 6.8-44.5 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 6.9-23.9 QG2 THR 56 - QB GLU 67 far 0 95 0 - 7.1-10.1 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.6-8.8 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 8.1-31.5 QG2 THR 56 - HB2 GLU 360 far 0 90 0 - 8.1-27.2 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.5-18.4 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 13 assignments used, quality = 0.93: HA GLN 64 + QB GLU 67 OK 80 100 100 80 1.8-3.3 2454/2.5=35, 2453/2.5=33...(8) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.8 3.0=100 HA ALA 63 - QB GLU 67 poor 14 76 45 41 2.7-6.0 214/951=18, 2.1/2462=10...(7) HA TYR 52 - HB2 GLU 60 far 0 71 0 - 5.6-8.9 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 5.8-6.6 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 6.0-8.8 HA ARG 74 - QB GLU 67 far 0 99 0 - 6.2-10.2 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 6.4-9.4 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 7.2-12.4 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.3-8.2 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.5-9.5 HA PHE 50 - QB GLU 67 far 0 89 0 - 8.8-12.1 HA TYR 52 - QB GLU 67 far 0 76 0 - 9.8-12.4 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 2.3-4.8 268=100, 1.7/270=96...(8) Violated in 2 structures by 0.05 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.9-4.4 951/2.5=89, 950/1.8=86...(11) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 5.9-8.6 HZ2 TRP 72 - HG3 GLU 67 far 0 71 0 - 9.8-14.6 Violated in 9 structures by 0.10 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.0-4.6 270=100, 1.7/268=84...(8) H LEU 118 - HG3 GLU 67 far 0 65 0 - 6.9-21.9 H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.5-17.5 Violated in 3 structures by 0.04 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.5-4.3 268/1.8=88, 1.7/2473=87...(8) Violated in 1 structures by 0.00 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.8-4.1 950=99, 951/2.5=87...(10) QE PHE 47 - HG2 GLU 67 far 3 65 5 - 4.9-8.0 Violated in 2 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.92: HE21 GLN 71 + HG2 GLU 67 OK 92 100 93 100 2.3-5.6 270/1.8=82, 1.7/2471=66...(8) H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.9-17.0 Violated in 18 structures by 1.17 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.7-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.2-8.0 H GLU 67 - HA GLU 60 far 0 88 0 - 7.5-9.7 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 10.0-13.9 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 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.4-3.9 973/2.5=98, 3.6/191=85...(6) Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.8-3.6 973/2.5=80, 217/950=78...(6) Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.75: H LEU 65 + HG2 GLU 67 OK 75 90 95 88 4.2-6.6 3.6/2454=76, 4.3/1361=18...(5) HE ARG 44 - HG2 GLU 67 far 0 96 0 - 8.3-16.1 Violated in 13 structures by 0.46 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.4 951=100, 950/2.5=47...(14) H GLU 67 - HB3 GLN 64 far 2 67 3 - 4.7-6.4 QE PHE 47 - QB GLU 67 far 0 92 0 - 5.9-7.9 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 5.9-8.4 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 9.6-14.2 H GLU 67 - HB2 GLU 60 far 0 97 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.88: H GLN 71 + HA GLU 67 OK 88 89 100 99 3.7-4.6 220=76, 2253/2.5=69...(7) H ARG 74 - HA GLU 67 far 2 71 3 - 5.8-9.5 Violated in 10 structures by 0.05 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.53: H GLN 71 + QB GLU 67 OK 53 78 90 75 4.7-5.8 2481/2.5=65, 278/2463=11...(4) H ARG 74 - QB GLU 67 far 0 83 0 - 6.9-10.5 H GLN 71 - HB3 GLN 64 far 0 46 0 - 8.9-11.2 Violated in 20 structures by 1.16 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 2 out of 6 assignments used, quality = 0.77: HB2 PHE 47 + QD2 LEU 68 OK 65 68 98 98 1.9-4.8 1.8/2508=43, 3.0/2487=39...(15) HB2 PHE 50 + QD2 LEU 68 OK 34 96 40 89 2.7-6.0 2013/2.1=38, ~279=32...(10) QD ARG 46 - QD2 LEU 68 poor 19 99 25 78 2.2-7.3 2.9/2505=63, 661/668=30...(4) HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.2-9.7 QD ARG 124 - QD2 LEU 68 far 0 68 0 - 7.2-23.0 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.6-11.8 Violated in 5 structures by 0.13 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 99 100 100 99 1.9-4.7 2.6/279=79, 2013=63...(11) HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.7-4.3 3.0/2486=61, 2.7/306=51...(13) QD ARG 46 - QD1 LEU 68 far 5 98 5 - 3.7-8.3 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.95: HA LEU 65 + QD1 LEU 68 OK 95 97 100 98 1.7-3.5 2378=94, 102/306=32...(6) QD PRO 38 - QD1 LEU 368 far 0 100 0 - 7.3-98.8 QD PRO 38 - QD1 LEU 68 far 0 100 0 - 7.5-16.6 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 8.5-17.4 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.0-11.4 HA LEU 89 - QD1 LEU 368 far 0 99 0 - 9.8-25.3 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 99 2.2-4.2 1975=86, 2487/2.1=53...(10) Violated in 5 structures by 0.07 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 47 + QD2 LEU 68 OK 99 100 100 100 1.8-4.8 1975/2.1=79, 3.0/2508=58...(11) HA PRO 126 - QD2 LEU 68 far 0 100 0 - 10.0-28.2 Violated in 3 structures by 0.12 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.90: HG2 GLN 71 + HA LEU 68 OK 90 99 100 92 1.9-4.2 2507/809=64, 271/2516=61...(4) HA ARG 44 - HA LEU 68 far 4 85 5 - 5.8-10.1 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.3-10.6 QB PRO 40 - HA LEU 68 far 0 78 0 - 7.6-14.5 QB PRO 40 - HA LEU 368 far 0 78 0 - 7.9-27.0 HB3 ASP 120 - HA LEU 68 far 0 100 0 - 9.8-22.0 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.2 3.2=100 HG LEU 65 - HB3 LEU 68 poor 10 99 23 46 4.4-7.6 317/2524=25, 305/2523=16 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 MET 83 - HB3 LEU 68 far 0 78 0 - 9.3-23.0 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 4 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB3 LEU 68 far 2 99 3 - 5.6-17.2 QG PRO 38 - HB3 LEU 368 far 0 99 0 - 5.8-22.3 HB2 GLU 41 - HB3 LEU 68 far 0 96 0 - 10.0-14.9 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 6 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 6.0-10.9 QB ALA 117 - HB2 LEU 68 far 0 100 0 - 6.2-17.8 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 8.1-9.6 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 9.0-19.1 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.5-3.0 3.0=100 QB ALA 117 - HA LEU 68 far 0 100 0 - 6.4-18.6 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 6.5-8.5 QB ALA 63 - HA LEU 68 far 0 65 0 - 7.1-10.0 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 7.1-11.5 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 9.0-18.9 QG ARG 108 - HA LEU 68 far 0 99 0 - 9.9-24.4 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 5 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 2.1-5.7 3.0/2486=86, 2508/2.1=82...(13) HB2 CYS 49 - QD1 LEU 68 poor 18 60 30 - 4.2-7.8 HD3 ARG 66 - QD1 LEU 68 far 9 93 10 - 6.0-8.7 HB3 PHE 92 - QD1 LEU 68 far 7 100 8 - 5.7-16.9 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 7.3-22.0 Violated in 5 structures by 0.08 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.98: HG2 GLN 64 + QD1 LEU 68 OK 95 99 98 99 3.4-6.2 1.8/2499=79, 907/2513=50...(10) HG2 GLN 71 + QD1 LEU 68 OK 56 95 65 92 4.9-7.2 2507/2.1=69, 2488/195=61 HA ARG 44 - QD1 LEU 68 far 16 93 18 - 5.0-8.4 HB3 ASP 120 - QD1 LEU 68 far 0 100 0 - 7.1-15.6 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 9.2-11.8 QB PRO 40 - QD1 LEU 368 far 0 89 0 - 9.2-04.7 Violated in 5 structures by 0.04 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.0-4.7 2009=100, 2.6/279=96...(9) HB2 CYS 69 + QD1 LEU 68 OK 60 95 80 79 5.2-6.9 4.0/2515=65, 2547/306=41 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 6.5-11.6 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.84: HG3 GLN 64 + QD1 LEU 68 OK 84 90 98 96 1.9-5.7 1.8/2497=50, 3.4/929=48...(9) HB3 CYS 69 - QD1 LEU 68 far 12 97 13 - 5.0-7.4 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 7.3-19.9 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 8.6-10.5 HG2 GLN 59 - QD1 LEU 68 far 0 100 0 - 9.5-14.4 Violated in 7 structures by 0.14 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 2.0-3.1 3.2=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.1-9.1 HG3 MET 83 - QD1 LEU 68 far 0 78 0 - 9.9-20.5 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 5 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 368 far 0 99 0 - 6.0-00.5 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 6.2-15.2 HB2 GLU 81 - QD1 LEU 68 far 0 68 0 - 8.9-20.6 HB2 GLU 113 - QD1 LEU 68 far 0 76 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.1 3.2=100 QB ALA 63 - QD1 LEU 68 far 2 65 3 - 5.1-7.4 QB ALA 117 - QD1 LEU 68 far 0 100 0 - 5.9-13.8 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 6.8-10.7 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 8.3-9.7 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 9.1-18.1 QB ALA 117 - QD1 LEU 368 far 0 100 0 - 9.7-08.2 HB2 LEU 96 - QD1 LEU 68 far 0 78 0 - 10.0-16.7 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 6 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.2=100 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 6.2-9.3 QB ALA 117 - QD2 LEU 68 far 0 100 0 - 6.5-15.9 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 7.3-9.8 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 9.4-17.7 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 1 out of 11 assignments used, quality = 0.65: QB ALA 43 + QD2 LEU 68 OK 65 87 83 91 3.2-8.7 1633=56, 2.1/1582=44...(7) QB ALA 43 - QD2 LEU 368 far 4 87 5 - 3.8-96.5 QG ARG 66 - QD2 LEU 68 far 3 100 3 - 4.8-7.9 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 6.5-18.2 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.6-10.4 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 6.9-9.0 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.7-10.2 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 8.9-98.1 HG LEU 45 - QD2 LEU 368 far 0 73 0 - 9.1-13.5 QG ARG 48 - QD2 LEU 368 far 0 65 0 - 10.0-03.1 Violated in 19 structures by 1.28 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 6 assignments used, quality = 0.37: QB ARG 46 + QD2 LEU 68 OK 37 71 80 65 2.6-5.3 1627/2504=27, 3.5/668=23...(7) QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.2-7.1 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 5.8-7.6 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 8.4-12.8 QB ARG 46 - QD2 LEU 368 far 0 71 0 - 9.0-99.6 HB3 GLU 125 - QD2 LEU 68 far 0 93 0 - 9.7-26.5 Violated in 19 structures by 1.34 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 9 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.2=100 QB GLN 71 - QD2 LEU 68 poor 19 68 28 - 4.2-6.4 HB3 GLN 64 - QD2 LEU 68 poor 17 68 60 41 1.8-7.7 ~2499=19, ~2497=12...(6) QG GLU 53 - QD2 LEU 68 far 0 93 0 - 8.2-10.8 HG3 GLU 41 - QD2 LEU 368 far 0 63 0 - 9.0-13.8 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.0-21.0 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.2-12.3 HG3 MET 83 - QD2 LEU 68 far 0 89 0 - 9.6-21.4 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 9.8-10.3 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 = 0.92: HG2 GLN 71 + QD2 LEU 68 OK 92 100 95 97 3.4-5.9 2488/809=56, 3.5/281=51...(7) HA ARG 44 - QD2 LEU 68 poor 15 60 25 - 4.0-7.3 HG2 GLN 64 - QD2 LEU 68 far 12 78 15 - 4.3-8.5 HB3 ASP 120 - QD2 LEU 68 far 0 92 0 - 8.2-18.2 HA ARG 44 - QD2 LEU 368 far 0 60 0 - 8.7-17.5 Violated in 10 structures by 0.38 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 1.8-4.7 3.0/2487=66, 2.7/2530=65...(17) HB2 CYS 49 - QD2 LEU 68 far 15 85 18 - 3.2-8.7 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 6.3-10.2 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 6.8-9.9 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 7.8-18.3 HB3 PHE 92 - QD2 LEU 368 far 0 97 0 - 9.5-21.4 Violated in 4 structures by 0.14 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.75: H PHE 50 + QD1 LEU 68 OK 75 83 93 98 4.0-6.0 778=69, 4.5/279=60...(5) QD PHE 92 - QD1 LEU 68 far 0 100 0 - 6.2-14.0 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 7.5-09.1 H LEU 96 - QD1 LEU 68 far 0 83 0 - 9.1-18.4 HZ PHE 92 - QD1 LEU 68 far 0 76 0 - 9.8-13.3 Violated in 15 structures by 0.51 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 1.9-3.5 279=100, 2.2/269=61...(11) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 5.8-9.0 Violated in 0 structures by 0.00 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.94: QE PHE 50 + QD1 LEU 68 OK 82 83 100 99 2.3-4.8 2.2/279=84, 269=79...(9) QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.7-3.9 306=51, 3.7/2486=50...(17) Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.99: H PHE 47 + QD1 LEU 68 OK 90 99 93 99 3.8-6.3 3.0/2486=80, 4.0/2496=49...(6) HE21 GLN 64 + QD1 LEU 68 OK 85 99 88 98 3.4-8.3 3.4/2499=58, 1.7/929=57...(8) H LEU 122 - QD1 LEU 68 far 0 95 0 - 9.9-18.6 Violated in 2 structures by 0.01 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 5 assignments used, quality = 0.95: H GLN 64 + QD1 LEU 68 OK 95 97 100 97 4.2-6.4 908/2499=57, 80/279=50...(7) H LEU 62 - QD1 LEU 68 far 17 100 18 - 6.5-8.2 H LEU 45 - QD1 LEU 68 far 0 99 0 - 7.0-9.6 H LEU 93 - QD1 LEU 68 far 0 92 0 - 8.4-17.0 H LEU 93 - QD1 LEU 368 far 0 92 0 - 9.7-23.5 Violated in 2 structures by 0.08 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 2.0-3.6 971=93, 970/2.1=82...(13) H LEU 89 - QD1 LEU 68 far 0 85 0 - 7.8-18.6 H LEU 89 - QD1 LEU 368 far 0 85 0 - 9.4-25.0 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.6-4.7 2535/2.1=71, 959/971=59...(9) H GLY 39 - QD1 LEU 368 far 0 85 0 - 8.6-12.6 H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.7-11.0 H GLY 39 - QD1 LEU 68 far 0 85 0 - 9.3-16.2 Violated in 17 structures by 0.27 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.87: H GLN 71 + HA LEU 68 OK 87 100 100 87 3.3-4.8 271/2488=57, 220/4.9=43...(4) Violated in 5 structures by 0.06 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 39 - HA LEU 368 far 0 99 0 - 6.7-36.7 H GLY 39 - HA LEU 68 far 0 99 0 - 7.4-21.3 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.7-3.2 301=99, 2523/1.8=82...(15) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 5 assignments used, quality = 0.99: QE PHE 47 + HB2 LEU 68 OK 97 97 100 100 2.9-5.0 2.2/301=97, 2524/1.8=80...(12) H GLU 67 + HB2 LEU 68 OK 54 60 100 90 3.7-6.3 217/3.8=49, 956/3.2=45...(7) H TRP 72 - HB2 LEU 68 far 5 95 5 - 5.5-8.2 HZ2 TRP 72 - HB2 LEU 68 far 2 99 3 - 6.2-11.1 HZ2 TRP 72 - HB2 LEU 368 far 0 99 0 - 8.0-49.3 Violated in 0 structures by 0.00 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.0-3.6 3.8=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 8.6-21.0 H LEU 89 - HB2 LEU 368 far 0 95 0 - 9.6-52.4 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.3-3.4 4.6=90, 2526/1.8=75...(9) H GLY 39 - HB2 LEU 368 far 0 99 0 - 7.7-37.8 H GLY 39 - HB2 LEU 68 far 0 99 0 - 8.2-19.2 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.5-3.4 301/1.8=96, 306/3.2=78...(13) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.90: QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 2.7-5.1 2.2/2523=84, ~301=77...(14) H TRP 72 - HB3 LEU 68 far 10 99 10 - 5.5-7.9 HZ2 TRP 72 - HB3 LEU 68 far 2 96 3 - 5.0-10.9 HZ2 TRP 72 - HB3 LEU 368 far 0 96 0 - 8.0-49.0 Violated in 1 structures by 0.02 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.1-3.6 3.8=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 8.7-22.2 H LEU 89 - HB3 LEU 368 far 0 85 0 - 9.7-51.7 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.3-3.5 4.6=95, 2522/1.8=79...(8) H GLY 39 - HB3 LEU 368 far 0 95 0 - 8.1-37.3 H GLY 39 - HB3 LEU 68 far 0 95 0 - 8.4-18.8 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 2 out of 9 assignments used, quality = 0.96: QE PHE 47 + HG LEU 68 OK 83 83 100 100 4.8-6.5 ~306=75, ~2530=65...(13) H GLU 67 + HG LEU 68 OK 79 99 80 100 4.7-7.1 956/2.1=91, 217/2528=83...(8) HZ2 TRP 72 - HG LEU 68 far 2 74 3 - 6.7-13.1 QE PHE 47 - QG PRO 338 far 0 85 0 - 7.8-11.7 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 8.3-14.9 H GLU 67 - QG PRO 38 far 0 100 0 - 8.5-21.6 H GLU 67 - QG PRO 338 far 0 100 0 - 8.6-25.1 QE PHE 47 - QG PRO 38 far 0 85 0 - 8.7-15.3 HH2 TRP 72 - QG PRO 38 far 0 97 0 - 9.0-14.5 Violated in 4 structures by 0.05 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 2.5-4.5 2534/2.1=75, 971/2.1=66...(13) H LEU 68 - QG PRO 338 far 0 85 0 - 6.6-23.7 H LEU 68 - QG PRO 38 far 0 85 0 - 6.9-19.7 Violated in 8 structures by 0.13 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.99: H CYS 69 + HG LEU 68 OK 94 97 98 99 4.4-5.4 2515/2.1=66, 2535/2.1=66...(8) H GLY 39 + QG PRO 38 OK 85 85 100 100 1.7-2.8 640/2.0=67, 3.6/3=62...(13) H CYS 69 - QG PRO 38 far 0 98 0 - 6.6-18.0 H CYS 69 - QG PRO 338 far 0 98 0 - 7.4-24.6 H GLY 39 - HG LEU 368 far 0 83 0 - 8.2-35.3 H GLY 39 - HG LEU 68 far 0 83 0 - 8.8-21.1 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 2.9-4.3 306/2.1=90, 301/3.2=75...(18) Violated in 0 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 2 out of 5 assignments used, quality = 0.94: QE PHE 47 + QD2 LEU 68 OK 90 100 90 100 4.4-6.0 2.2/2530=71, ~306=57...(17) H GLU 67 + QD2 LEU 68 OK 37 76 50 99 3.4-6.5 956=66, 4.6/970=55...(11) H TRP 72 - QD2 LEU 68 far 0 85 0 - 6.0-8.2 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 7.0-10.7 HZ2 TRP 72 - QD2 LEU 368 far 0 100 0 - 8.1-21.8 Violated in 17 structures by 0.44 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.55: H ARG 46 + QD2 LEU 68 OK 55 89 63 100 4.1-7.1 3.5/2505=87, 668=84...(8) H LEU 87 - QD2 LEU 68 far 0 98 0 - 8.9-22.6 H ARG 46 - QD2 LEU 368 far 0 89 0 - 9.3-13.4 H LEU 87 - QD2 LEU 368 far 0 98 0 - 9.4-23.5 Violated in 19 structures by 1.52 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 86 90 95 100 2.6-5.2 4.0/2505=78, 3.0/2487=74...(11) HE21 GLN 64 + QD2 LEU 68 OK 26 87 33 93 3.9-10.4 920/2.1=59, ~929=49...(6) Violated in 1 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 1.8-4.3 970=85, 2.9/809=76...(17) H LEU 89 - QD2 LEU 68 far 0 73 0 - 9.8-19.4 Violated in 12 structures by 0.14 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.82: H CYS 69 + QD2 LEU 68 OK 82 83 100 99 4.0-4.7 3.6/809=63, 2515/2.1=60...(11) H LEU 65 - QD2 LEU 68 far 10 83 13 - 4.2-7.3 HE ARG 44 - QD2 LEU 68 far 2 73 3 - 4.9-11.8 Violated in 20 structures by 0.57 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.83: HB2 TRP 72 + HA CYS 69 OK 66 81 83 99 3.5-6.4 1.8/2553=71, 122/123=58...(8) HB2 PHE 47 + HA CYS 69 OK 51 65 85 91 2.6-6.7 ~200=35, ~2547=31...(7) Violated in 4 structures by 0.11 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 72 - HA CYS 69 poor 16 63 25 - 1.9-7.0 Violated in 14 structures by 1.48 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 3 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA CYS 69 OK 95 97 98 100 2.2-5.7 311/3.0=67, 91/3.0=62...(15) H TRP 72 + HA CYS 69 OK 94 95 100 99 3.4-4.1 247=94, 228/2553=48...(8) HZ2 TRP 72 + HA CYS 69 OK 22 99 23 97 2.7-7.7 188/3.0=69, 4.3/213=44...(12) H GLU 67 - HA CYS 69 far 0 60 0 - 6.6-7.4 HZ2 TRP 72 - HA CYS 369 far 0 99 0 - 6.8-50.9 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.96: H LEU 73 + HA CYS 69 OK 84 99 95 89 3.6-5.7 315/247=61, 750/2553=48...(5) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.4-3.6 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 7.4-15.3 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 3.0=100 H GLY 39 - HA CYS 69 far 0 83 0 - 7.2-18.5 H LEU 65 - HA CYS 69 far 0 57 0 - 8.0-9.8 H GLY 39 - HA CYS 369 far 0 83 0 - 9.6-39.4 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 1 out of 10 assignments used, quality = 0.89: HA ARG 66 + HB3 CYS 69 OK 89 99 95 94 3.1-6.0 2546/1.8=66...(9) HA ARG 48 - HB3 CYS 69 far 3 63 5 - 5.7-9.6 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 6.2-18.2 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 6.5-17.2 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 7.3-14.6 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.6-10.6 HD3 PRO 112 - HB3 CYS 369 far 0 100 0 - 8.2-56.4 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 8.5-58.9 HA2 GLY 110 - HB3 CYS 369 far 0 95 0 - 8.5-63.5 HA LYS 80 - HB3 CYS 369 far 0 90 0 - 9.9-59.1 Violated in 17 structures by 0.56 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.7-5.5 2.2/311=88, 2547/1.8=81...(12) Violated in 5 structures by 0.09 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 2.4-4.1 4.6=96, 2551/1.8=71...(9) H GLU 41 - HB3 CYS 69 far 0 99 0 - 8.0-15.3 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...(5) H GLY 39 - HB3 CYS 69 far 0 97 0 - 9.4-18.8 Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 9 assignments used, quality = 0.96: HA ARG 66 + HB2 CYS 69 OK 96 99 98 99 3.2-6.1 2541/1.8=86...(9) HA ARG 48 - HB2 CYS 69 poor 10 63 58 26 5.6-11.1 1998/2547=26 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 6.5-18.8 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 7.0-19.9 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.6-10.5 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 8.4-16.3 HD3 PRO 112 - HB2 CYS 369 far 0 100 0 - 8.8-55.3 HA GLU 81 - HB2 CYS 369 far 0 65 0 - 9.4-57.8 HA2 GLY 110 - HB2 CYS 369 far 0 95 0 - 9.6-62.4 Violated in 11 structures by 0.30 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 2.8-4.9 2542/1.8=76, ~311=70...(16) Violated in 0 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 3 out of 6 assignments used, quality = 0.98: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 1.7-5.1 311=83, 2.2/2542=65...(12) HH2 TRP 72 + HB3 CYS 69 OK 65 96 75 91 2.8-8.3 2.5/188=58, ~213=42...(7) HZ2 TRP 72 + HB3 CYS 69 OK 58 81 88 82 3.4-9.5 188=55, ~200=23...(7) H GLU 67 - HB3 CYS 69 far 5 100 5 - 5.6-7.9 HH2 TRP 72 - HB3 CYS 369 far 2 96 3 - 6.1-52.1 HZ2 TRP 72 - HB3 CYS 369 far 0 81 0 - 6.5-53.2 Violated in 1 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 3 out of 6 assignments used, quality = 0.98: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 1.8-4.2 311/1.8=83, 2.2/2547=69...(15) HH2 TRP 72 + HB2 CYS 69 OK 66 96 73 96 2.9-9.2 ~188=61, ~213=43, 200=38...(10) HZ2 TRP 72 + HB2 CYS 69 OK 60 81 80 93 2.3-8.4 188/1.8=76, 2.5/200=32...(11) H GLU 67 - HB2 CYS 69 far 10 100 10 - 5.3-7.8 HH2 TRP 72 - HB2 CYS 369 far 2 96 3 - 6.1-51.0 HZ2 TRP 72 - HB2 CYS 369 far 0 81 0 - 7.0-52.0 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 3 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.6-4.2 4.6=86, 2544/1.8=72...(10) H LEU 73 - HB2 CYS 69 poor 13 63 43 48 4.1-7.2 4.0/2564=23, 2539/3.0=21 H GLU 41 - HB2 CYS 69 far 0 100 0 - 8.3-16.1 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.6 984=96, 986/1.8=85...(6) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.92: HB3 TRP 72 + HA CYS 69 OK 92 97 95 100 2.6-6.2 2637=85, 228/247=69...(8) HB2 ASP 37 - HA CYS 69 far 0 85 0 - 9.0-21.8 HD3 ARG 78 - HA CYS 69 far 0 100 0 - 9.0-17.3 Violated in 7 structures by 0.21 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.96: QG2 VAL 88 + HA CYS 69 OK 95 100 95 100 4.2-18.3 2561/3.0=86, 2557/3.0=68...(10) ?HB3 LEU 73 + HA CYS 69 OK 32 99 83 38 4.3-7.7 992/3.6=22, 2557/3.0=20 QG2 VAL 88 - HA CYS 369 far 5 100 5 - 4.6-25.4 Violated in 3 structures by 0.05 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: ?HB3 LEU 73 - HA CYS 69 far 10 100 10 - 4.3-7.7 QG1 VAL 88 - HA CYS 69 far 0 68 0 - 6.1-17.1 QG1 VAL 88 - HA CYS 369 far 0 68 0 - 6.3-27.1 QD2 LEU 118 - HA CYS 69 far 0 87 0 - 9.1-18.9 Violated in 20 structures by 1.79 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 6 assignments used, quality = 0.88: QD1 LEU 87 + HA CYS 69 OK 66 81 93 89 3.4-20.5 209/123=36, 216/213=35...(8) ?HB3 LEU 73 + HA CYS 69 OK 44 96 73 63 4.3-7.7 990/3.6=27, 2636/2638=16...(6) QD1 LEU 84 + HA CYS 69 OK 38 81 75 62 3.9-15.7 990/3.6=25, 2563/3.0=22...(5) QD1 LEU 87 - HA CYS 369 far 4 81 5 - 3.6-26.4 QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.5-9.2 QD1 LEU 84 - HA CYS 369 far 0 81 0 - 7.2-26.7 Violated in 1 structures by 0.06 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.96: QG2 VAL 88 + HB3 CYS 69 OK 95 100 95 100 2.4-16.4 2561/1.8=78...(9) ?HB3 LEU 73 + HB3 CYS 69 OK 24 99 78 30 4.0-6.8 2554/3.0=17, 992/2544=15 QG2 VAL 88 - HB3 CYS 369 far 5 100 5 - 2.4-27.4 Violated in 4 structures by 0.07 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.57: ?HB3 LEU 73 + HB3 CYS 69 OK 57 100 78 74 4.0-6.8 991/2544=48, 2564/1.8=42...(4) QD2 LEU 118 - HB3 CYS 69 far 0 78 0 - 8.8-17.5 QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 9.9-14.1 Violated in 19 structures by 0.98 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 3 out of 9 assignments used, quality = 0.97: QD1 LEU 87 + HB3 CYS 69 OK 86 100 95 91 1.8-18.6 3098/1116=47...(10) QD1 LEU 84 + HB3 CYS 69 OK 71 100 88 82 2.6-13.6 2431/2541=32...(7) ?HB3 LEU 73 + HB3 CYS 69 OK 35 95 80 46 4.0-6.8 990/2544=25, 2556/3.0=21 QD1 LEU 65 - HB3 CYS 69 far 7 97 8 - 5.5-8.8 QD1 LEU 87 - HB3 CYS 369 far 5 100 5 - 2.0-28.3 QD1 LEU 84 - HB3 CYS 369 far 2 100 3 - 5.1-28.7 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 7.0-11.5 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 8.3-15.5 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 9.1-32.0 Violated in 1 structures by 0.01 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.92: QG2 VAL 88 + HB2 CYS 69 OK 92 100 95 97 1.9-17.6 2557/1.8=60...(8) ?HB3 LEU 73 - HB2 CYS 69 far 17 99 18 - 3.9-7.9 QG2 VAL 88 - HB2 CYS 369 far 5 100 5 - 3.2-26.5 Violated in 7 structures by 0.75 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 2 out of 5 assignments used, quality = 0.68: ?HB3 LEU 73 + HB3 CYS 69 OK 56 100 78 72 4.0-6.8 991/2544=47, 2564/1.8=42...(4) QG1 VAL 88 + HB3 CYS 69 OK 28 68 43 98 4.4-15.4 2.1/2557=60, ~2561=54...(9) QG1 VAL 88 - HB3 CYS 369 far 3 68 5 - 4.3-29.0 QD2 LEU 118 - HB3 CYS 69 far 0 87 0 - 8.8-17.5 QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 9.9-14.1 Violated in 18 structures by 0.51 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 9 assignments used, quality = 0.90: QD1 LEU 87 + HB2 CYS 69 OK 76 100 95 80 1.7-19.8 2560/1.8=35, 205/200=23...(9) QD1 LEU 84 + HB2 CYS 69 OK 61 100 78 79 1.9-14.8 3002=31, 2560/1.8=29...(6) ?HB3 LEU 73 - HB2 CYS 69 poor 14 95 28 52 3.9-7.9 990/4.6=25, 2556/3.0=21 QD1 LEU 65 - HB2 CYS 69 far 12 97 13 - 4.2-8.3 QD1 LEU 87 - HB2 CYS 369 far 5 100 5 - 2.1-27.4 QD1 LEU 84 - HB2 CYS 369 far 0 100 0 - 6.5-27.8 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 7.3-12.1 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 7.5-16.8 QD2 LEU 89 - HB2 CYS 369 far 0 99 0 - 9.5-31.1 Violated in 1 structures by 0.49 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 2 out of 5 assignments used, quality = 0.44: QG1 VAL 88 + HB2 CYS 69 OK 28 68 43 96 3.5-16.6 2.1/2561=78, ~2557=43...(8) ?HB3 LEU 73 + HB2 CYS 69 OK 22 100 23 98 3.9-7.9 2559/1.8=95, 991/4.6=47...(6) QG1 VAL 88 - HB2 CYS 369 far 3 68 5 - 5.1-28.1 QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 9.7-15.4 QD2 LEU 118 - HB2 CYS 69 far 0 87 0 - 9.8-17.0 Violated in 17 structures by 0.92 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 1.4-4.5 5.1=100 HD3 PRO 109 - HD3 ARG 370 far 4 76 5 - 5.7-61.5 HD3 PRO 109 - HD3 ARG 70 far 0 76 0 - 8.4-23.3 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 10 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 70 poor 12 59 20 - 2.2-7.3 QG ARG 108 - HD3 ARG 370 far 3 100 3 - 4.0-47.5 QB ALA 117 - HD3 ARG 70 far 0 99 0 - 5.1-20.2 QG ARG 108 - HD3 ARG 70 far 0 100 0 - 5.8-23.8 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 6.7-10.4 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 7.1-11.7 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 7.3-15.7 QB ALA 117 - HD3 ARG 370 far 0 99 0 - 7.5-34.0 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 7.8-18.1 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 84 + HD3 ARG 70 OK 89 100 90 99 2.6-11.9 2574/3.0=81, 2996/5.1=53...(10) ?HB3 LEU 73 + HD3 ARG 70 OK 61 95 70 92 2.2-7.3 2572/3.0=41, 2570/1.8=41...(7) QD1 LEU 84 - HD3 ARG 370 far 2 100 3 - 3.1-28.2 QD1 LEU 87 - HD3 ARG 370 far 2 100 3 - 4.8-27.5 QD1 LEU 87 - HD3 ARG 70 far 0 100 0 - 6.8-16.3 QD2 LEU 89 - HD3 ARG 370 far 0 99 0 - 7.3-31.5 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 8.0-15.8 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 8.2-12.9 Violated in 11 structures by 0.34 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 14 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 ?HB3 LEU 73 - HD3 ARG 70 poor 8 29 28 - 2.2-7.3 QE MET 83 - HD3 ARG 70 far 5 63 8 - 4.1-13.8 HB2 ARG 108 - HD3 ARG 370 far 4 87 5 - 3.4-66.0 QB LEU 84 - HD3 ARG 370 far 2 97 3 - 1.6-38.1 QE MET 83 - HD3 ARG 370 far 2 63 3 - 4.5-30.1 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 5.1-15.5 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 5.3-15.4 HB2 ARG 108 - HD3 ARG 70 far 0 87 0 - 6.4-26.6 HB2 LEU 62 - HD3 ARG 70 far 0 99 0 - 6.8-14.8 HG3 PRO 109 - HD3 ARG 370 far 0 100 0 - 7.2-59.5 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 7.9-14.3 HG LEU 89 - HD3 ARG 370 far 0 93 0 - 8.8-58.5 HB2 LEU 86 - HD3 ARG 370 far 0 85 0 - 9.4-57.2 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 2 out of 7 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.0-3.5 3.3=100 QG PRO 75 + HD3 ARG 70 OK 31 100 35 89 2.1-7.9 2576/1.8=20, 2.2/2590=18...(15) QB GLU 76 - HD3 ARG 70 far 10 99 10 - 4.0-12.3 HB2 PRO 109 - HD3 ARG 370 far 0 99 0 - 5.8-60.3 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 9.0-44.3 HB2 PRO 109 - HD3 ARG 70 far 0 99 0 - 9.1-21.5 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 2 out of 8 assignments used, quality = 0.95: QD1 LEU 84 + HD2 ARG 70 OK 87 100 88 99 2.0-12.1 2574/3.0=78, 2996/5.1=50...(13) ?HB3 LEU 73 + HD2 ARG 70 OK 64 95 73 92 2.2-7.5 2572/3.0=41, 2567/1.8=38...(10) QD1 LEU 84 - HD2 ARG 370 far 2 100 3 - 3.8-29.0 QD1 LEU 87 - HD2 ARG 370 far 0 100 0 - 6.0-28.3 QD1 LEU 87 - HD2 ARG 70 far 0 100 0 - 6.2-16.2 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 7.7-12.4 QD2 LEU 89 - HD2 ARG 70 far 0 99 0 - 7.7-15.4 QD2 LEU 89 - HD2 ARG 370 far 0 99 0 - 7.9-32.3 Violated in 8 structures by 0.25 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 9 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 ?HB3 LEU 73 - HD2 ARG 70 poor 8 58 40 33 2.2-7.5 217/3.3=11, 213/5.1=10...(5) QG ARG 108 - HD2 ARG 370 far 2 100 3 - 3.5-48.4 QG ARG 108 - HD2 ARG 70 far 2 100 3 - 4.3-23.6 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 5.8-9.8 QB ALA 117 - HD2 ARG 70 far 0 97 0 - 5.9-19.9 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 7.2-15.1 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.2-11.9 QB ALA 117 - HD2 ARG 370 far 0 97 0 - 8.8-34.7 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 8 assignments used, quality = 0.94: QD1 LEU 84 + HG3 ARG 70 OK 82 89 93 99 2.1-11.9 2574/1.8=83, 2996/4.1=51...(11) ?HB3 LEU 73 + HG3 ARG 70 OK 65 82 88 90 2.6-6.2 2573/2.5=37, 2570/3.0=31...(9) QD1 LEU 84 - HG3 ARG 370 far 2 89 3 - 4.4-30.4 QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 5.4-15.7 QD1 LEU 87 - HG3 ARG 370 far 0 89 0 - 7.2-29.9 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 8.8-11.6 QD2 LEU 89 - HG3 ARG 70 far 0 88 0 - 8.8-14.6 QD2 LEU 89 - HG3 ARG 370 far 0 88 0 - 9.1-33.8 Violated in 7 structures by 0.09 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 84 + QB ARG 70 OK 94 100 95 99 1.8-10.6 2996/2.5=79...(12) ?HB3 LEU 73 + QB ARG 70 OK 76 95 90 89 3.6-5.6 2572/2.5=39, 2570/3.3=31...(8) QD1 LEU 87 - QB ARG 70 lone 10 100 63 17 4.4-14.5 990/3.4=13, 277/4.0=2 QD1 LEU 84 - QB ARG 370 far 5 100 5 - 3.8-14.6 QD1 LEU 87 - QB ARG 370 far 2 100 3 - 5.4-14.8 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 6.1-8.9 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 7.4-12.1 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.0-11.7 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 8.1-18.0 QD2 LEU 45 - QB ARG 70 far 0 93 0 - 9.7-12.7 Violated in 1 structures by 0.01 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 1 out of 8 assignments used, quality = 0.57: QD1 LEU 84 + HG2 ARG 70 OK 57 77 80 92 2.2-10.9 2996/1193=47...(11) ?HB3 LEU 73 - HG2 ARG 70 poor 16 70 23 - 4.3-6.4 QD1 LEU 84 - HG2 ARG 370 far 2 77 3 - 3.4-30.0 QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 6.3-15.0 QD1 LEU 87 - HG2 ARG 370 far 0 77 0 - 6.6-29.5 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 8.3-11.2 QD2 LEU 89 - HG2 ARG 70 far 0 76 0 - 8.6-14.6 QD2 LEU 89 - HG2 ARG 370 far 0 76 0 - 8.6-33.5 Violated in 18 structures by 1.33 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 12 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 far 6 46 13 - 2.4-14.9 QB ALA 117 - HG2 ARG 70 far 4 78 5 - 4.3-18.9 ?HB3 LEU 73 - HG2 ARG 70 far 2 39 5 - 4.3-6.4 QG ARG 108 - HG2 ARG 70 far 0 77 0 - 5.0-23.3 QG ARG 108 - HG2 ARG 370 far 0 77 0 - 5.3-49.3 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 7.3-10.4 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 7.6-9.6 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 7.7-13.8 QB ALA 117 - HG2 ARG 370 far 0 78 0 - 7.9-36.2 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 9.6-17.2 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 9.9-61.9 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-3.3 3.3=100 QG PRO 75 + HD2 ARG 70 OK 36 100 43 86 2.0-7.4 2.2/2592=22, 2569/1.8=16...(15) QB GLU 76 - HD2 ARG 70 far 0 99 0 - 5.0-12.1 HB2 PRO 109 - HD2 ARG 370 far 0 99 0 - 6.6-61.2 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.4-14.0 HB2 PRO 109 - HD2 ARG 70 far 0 99 0 - 8.8-21.3 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 9.3-45.1 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 15 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.7-3.0 3.0=100 QE MET 83 - HD2 ARG 70 far 11 63 18 - 2.9-14.1 ?HB3 LEU 73 - HD2 ARG 70 poor 9 29 33 - 2.2-7.5 QB LEU 84 - HD2 ARG 370 far 2 97 3 - 3.0-39.0 QB LEU 84 - HD2 ARG 70 far 2 97 3 - 3.9-15.7 HB2 ARG 108 - HD2 ARG 370 far 2 87 3 - 2.0-67.0 HB2 ARG 108 - HD2 ARG 70 far 2 87 3 - 4.8-26.6 QE MET 83 - HD2 ARG 370 far 2 63 3 - 4.4-30.9 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 5.0-14.9 HG3 PRO 109 - HD2 ARG 370 far 0 100 0 - 7.4-60.5 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 7.8-13.4 HB2 LEU 62 - HD2 ARG 70 far 0 99 0 - 8.1-15.3 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 8.9-58.3 HG LEU 89 - HD2 ARG 370 far 0 93 0 - 9.2-59.5 HG3 PRO 109 - HD2 ARG 70 far 0 100 0 - 9.6-22.0 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 1.7-4.3 5.1=100 HD3 PRO 109 - HD2 ARG 370 far 2 76 3 - 5.6-62.4 HD3 PRO 109 - HD2 ARG 70 far 0 76 0 - 7.5-24.1 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 QE MET 83 - HG3 ARG 70 poor 19 51 38 - 1.9-14.1 ?HB3 LEU 73 - HG3 ARG 70 poor 15 23 68 - 2.6-6.2 QB LEU 84 - HG3 ARG 70 far 8 85 10 - 4.0-15.3 HB2 ARG 108 - HG3 ARG 370 far 4 73 5 - 3.4-68.9 HB2 ARG 108 - HG3 ARG 70 far 4 73 5 - 4.2-26.3 QD LYS 80 - HG3 ARG 70 far 2 89 3 - 4.4-13.2 QB LEU 84 - HG3 ARG 370 far 2 85 3 - 4.1-40.7 QE MET 83 - HG3 ARG 370 far 1 51 3 - 4.0-32.3 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 7.8-12.5 HB2 LEU 86 - HG3 ARG 70 far 0 71 0 - 8.7-17.8 HG3 PRO 109 - HG3 ARG 370 far 0 90 0 - 8.7-62.4 HB2 LEU 62 - HG3 ARG 70 far 0 88 0 - 8.7-14.4 HG3 PRO 109 - HG3 ARG 70 far 0 90 0 - 8.9-21.8 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 9.4-60.1 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 2 out of 7 assignments used, quality = 0.91: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.5 2.5=100 QG PRO 75 + HG3 ARG 70 OK 35 90 43 91 1.9-6.4 2.2/2682=35, 2.2/2678=34...(15) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 5.0-10.4 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 5.7-15.6 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 6.9-14.6 HB2 PRO 109 - HG3 ARG 370 far 0 89 0 - 7.7-63.1 HB2 PRO 109 - HG3 ARG 70 far 0 89 0 - 7.8-21.1 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 1 out of 17 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.3 2.5=94, 1193/2.5=25...(13) QE MET 83 - QB ARG 70 poor 17 63 28 - 2.5-13.2 QB LEU 84 - QB ARG 70 far 17 97 18 - 2.5-13.6 ?HB3 LEU 73 - QB ARG 70 poor 10 29 35 - 3.6-5.6 QB LEU 84 - QB ARG 370 far 5 97 5 - 3.2-24.4 QD LYS 80 - QB ARG 70 far 2 100 3 - 3.9-13.1 QE MET 83 - QB ARG 370 far 2 63 3 - 3.4-16.3 HB2 ARG 108 - QB ARG 370 far 0 87 0 - 4.6-49.0 HB2 ARG 108 - QB ARG 70 far 0 87 0 - 5.6-22.4 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 6.5-10.8 HG3 PRO 109 - QB ARG 370 far 0 100 0 - 7.9-43.3 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 8.2-16.6 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 8.3-12.8 HG3 PRO 109 - QB ARG 70 far 0 100 0 - 8.9-17.8 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 9.0-40.9 HG LEU 89 - QB ARG 370 far 0 93 0 - 9.2-42.2 QD LYS 80 - QB ARG 370 far 0 100 0 - 9.9-27.0 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 2 out of 5 assignments used, quality = 0.79: QG2 THR 56 + HB2 GLU 53 OK 71 77 93 100 3.4-6.2 2081/1.8=77, 2078/2.5=70...(13) ?HB3 LEU 73 + QB ARG 70 OK 27 88 93 33 3.6-5.6 1905/2.5=11, 998/995=8...(6) HB3 LEU 62 - QB ARG 70 far 0 89 0 - 7.7-10.5 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 8.1-33.6 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 8.8-18.4 Violated in 1 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.5 3.3=100 HD3 PRO 75 + QB ARG 70 OK 67 97 70 99 2.2-6.6 2688/2.5=55, 2678/2.5=38...(20) QD ARG 74 - QB ARG 70 poor 20 65 30 - 1.9-7.2 HD3 ARG 108 - QB ARG 370 far 0 76 0 - 5.5-47.8 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 7.5-12.1 HD3 ARG 108 - QB ARG 70 far 0 76 0 - 7.7-23.5 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 6 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.3 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 5.7-6.9 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 7.5-19.2 QD ARG 46 - QB ARG 70 far 0 73 0 - 7.7-12.4 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 8.5-56.3 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.6-11.4 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 5 assignments used, quality = 0.82: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-2.9 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 33 76 45 97 2.0-7.2 2678/1.8=41...(16) QD ARG 74 - HG2 ARG 70 poor 6 54 38 31 2.0-7.8 5.2/2608=23, 2587/1.8=6...(4) HD3 ARG 108 - HG2 ARG 370 far 1 42 3 - 5.1-67.2 HD3 ARG 108 - HG2 ARG 70 far 0 42 0 - 7.2-27.1 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 3 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.7-3.0 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 5.6-8.4 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 9.4-15.9 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 6 assignments used, quality = 0.96: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 71 89 83 97 1.8-5.6 2678=42, 1.8/2682=40...(18) QD ARG 74 - HG3 ARG 70 poor 12 65 63 31 2.1-6.7 5.2/2604=22, 2675/2682=4...(5) HD3 ARG 108 - HG3 ARG 370 far 1 51 3 - 3.9-67.6 HD3 ARG 108 - HG3 ARG 70 far 0 51 0 - 6.1-28.2 HD2 ARG 44 - HG3 ARG 70 far 0 85 0 - 9.4-14.2 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 3 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-2.9 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 5.2-6.9 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.3-3.3 4.1=100 HD3 PRO 109 - HG3 ARG 70 far 0 73 0 - 6.9-23.7 HD3 PRO 109 - HG3 ARG 370 far 0 73 0 - 7.0-64.4 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 8 assignments used, quality = 0.97: HD2 PRO 75 + HD3 ARG 70 OK 85 100 85 100 2.0-6.6 2682/3.0=57, 2687/5.1=52...(17) HA GLN 71 + HD3 ARG 70 OK 82 89 95 98 2.1-6.6 2.9/273=58, ~274=53...(8) HB3 SER 111 - HD3 ARG 70 far 0 100 0 - 6.5-15.8 HB3 SER 111 - HD3 ARG 370 far 0 100 0 - 6.6-58.2 QA GLY 121 - HD3 ARG 70 far 0 85 0 - 8.2-26.0 HA GLN 105 - HD3 ARG 370 far 0 78 0 - 8.4-60.3 HA PRO 112 - HD3 ARG 70 far 0 90 0 - 8.7-16.7 QA GLY 127 - HD3 ARG 70 far 0 63 0 - 9.6-34.0 Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 7 assignments used, quality = 0.92: HA GLU 67 + HD3 ARG 70 OK 92 100 93 100 2.6-7.1 2593/1.8=85, 2596/3.0=58...(7) HA GLU 76 - HD3 ARG 70 far 8 83 10 - 5.2-11.9 HA LEU 118 - HD3 ARG 70 far 0 81 0 - 7.4-26.9 HA ALA 117 - HD3 ARG 70 far 0 63 0 - 8.3-24.2 HA LEU 118 - HD3 ARG 370 far 0 81 0 - 9.4-61.4 HA LEU 86 - HD3 ARG 370 far 0 76 0 - 9.4-57.0 HA3 GLY 39 - HD3 ARG 70 far 0 100 0 - 10.0-26.3 Violated in 6 structures by 0.28 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 8 assignments used, quality = 0.97: HD2 PRO 75 + HD2 ARG 70 OK 92 100 93 100 2.5-6.1 2682/3.0=51, 2687/5.1=46...(19) HA GLN 71 + HD2 ARG 70 OK 66 81 85 96 2.2-6.3 2.9/274=54, ~273=37...(9) HB3 SER 111 - HD2 ARG 70 far 0 99 0 - 6.1-16.3 HB3 SER 111 - HD2 ARG 370 far 0 99 0 - 6.4-59.1 HA GLN 105 - HD2 ARG 370 far 0 68 0 - 8.7-61.3 QA GLY 121 - HD2 ARG 70 far 0 76 0 - 8.7-26.0 HA PRO 112 - HD2 ARG 70 far 0 83 0 - 9.0-16.1 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.83: HA GLU 67 + HD2 ARG 70 OK 83 100 85 98 2.3-6.7 2591/1.8=70, 3.0/2601=55...(7) HA GLU 76 - HD2 ARG 70 far 2 73 3 - 5.8-12.3 HA LEU 118 - HD2 ARG 70 far 0 71 0 - 7.6-26.7 HA ALA 117 - HD2 ARG 70 far 0 73 0 - 9.4-24.0 Violated in 15 structures by 0.63 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 7 assignments used, quality = 0.95: HD2 PRO 75 + HG3 ARG 70 OK 89 89 100 100 1.9-5.1 2682=73, 1.8/2678=61...(19) HA GLN 71 + HG3 ARG 70 OK 53 56 100 95 2.8-5.9 ~285=50, ~276=46...(8) HB3 SER 111 - HG3 ARG 70 far 0 84 0 - 6.8-16.7 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 7.5-14.8 HB3 SER 111 - HG3 ARG 370 far 0 84 0 - 8.1-61.0 HA PRO 112 - HG3 ARG 70 far 0 58 0 - 8.7-15.8 QA GLY 121 - HG3 ARG 70 far 0 51 0 - 9.7-25.2 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.86: HA GLU 67 + HG3 ARG 70 OK 86 89 98 99 3.8-5.7 2593/3.0=77, 2591/3.0=72...(6) HA GLU 76 - HG3 ARG 70 far 5 60 8 - 6.1-9.8 HA LEU 118 - HG3 ARG 70 far 0 58 0 - 7.9-26.0 HA ALA 117 - HG3 ARG 70 far 0 60 0 - 8.0-23.4 HA LEU 86 - HG3 ARG 70 far 0 53 0 - 9.8-16.3 Violated in 5 structures by 0.18 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 2 out of 5 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.3-5.8 989/3.3=92, 2607/3.0=79...(17) H LEU 73 + HD3 ARG 70 OK 50 60 93 91 4.0-6.6 4.6/2605=51, 2599/1.8=34...(7) H ALA 115 - HD3 ARG 370 far 0 90 0 - 7.7-58.2 H ALA 115 - HD3 ARG 70 far 0 90 0 - 9.6-19.6 H GLY 121 - HD3 ARG 70 far 0 100 0 - 9.7-27.2 Violated in 1 structures by 0.01 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 - HD3 ARG 70 far 5 68 8 - 5.6-10.7 HE ARG 44 - HD3 ARG 70 far 0 89 0 - 8.1-15.4 H LEU 65 - HD3 ARG 70 far 0 81 0 - 8.4-12.9 Violated in 20 structures by 2.71 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.8-5.4 989/3.3=87, 2607/3.0=70...(18) H LEU 73 + HD2 ARG 70 OK 68 76 95 94 3.6-6.4 4.6/2606=44, 319/5.1=36...(11) H ALA 115 - HD2 ARG 370 far 0 78 0 - 8.7-59.1 H ALA 115 - HD2 ARG 70 far 0 78 0 - 9.8-19.0 Violated in 4 structures by 0.02 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 - HD2 ARG 70 far 7 68 10 - 6.7-10.3 HE ARG 44 - HD2 ARG 70 far 0 89 0 - 7.7-15.2 H LEU 65 - HD2 ARG 70 far 0 81 0 - 8.5-12.5 Violated in 20 structures by 2.83 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.27: H GLU 67 + HD2 ARG 70 OK 27 100 28 99 4.6-8.7 3.0/2593=73, 2602/1.8=71...(8) QE PHE 47 - HD2 ARG 70 far 0 90 0 - 7.5-10.3 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 8.2-11.7 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 8.8-12.5 Violated in 19 structures by 2.25 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.45: H GLU 67 + HD3 ARG 70 OK 45 100 45 100 4.8-9.3 2601/1.8=87, 3.0/2591=76...(8) HZ2 TRP 72 - HD3 ARG 70 far 0 83 0 - 7.1-13.0 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 7.3-10.6 HH2 TRP 72 - HD3 ARG 70 far 0 95 0 - 8.5-13.4 Violated in 19 structures by 1.53 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.94: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 4.0-4.5 989/2.5=95, 2607/1.8=87...(15) H LEU 73 + HG3 ARG 70 OK 42 49 100 87 3.6-5.4 4.6/2604=45, 319/4.1=33...(7) H ALA 115 - HG3 ARG 70 far 0 77 0 - 8.0-18.5 H ALA 115 - HG3 ARG 370 far 0 77 0 - 9.4-61.0 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.87: H ARG 74 + HG3 ARG 70 OK 87 87 100 100 1.8-4.6 3659/1.8=83, 997=70...(17) Violated in 0 structures by 0.00 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.98: H ARG 74 + HD3 ARG 70 OK 98 99 100 100 2.8-5.3 997/3.0=72, 3659/3.0=71...(12) Violated in 2 structures by 0.02 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 ARG 70 OK 100 100 100 100 1.6-5.1 2605/1.8=80, 3659/3.0=79...(20) Violated in 0 structures by 0.00 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 4.0-4.6 989/2.5=89, 2.9/1193=72...(12) H ALA 115 - HG2 ARG 70 far 0 70 0 - 7.7-18.1 H ALA 115 - HG2 ARG 370 far 0 70 0 - 7.9-60.7 H GLY 121 - HG2 ARG 70 far 0 75 0 - 9.6-25.6 Violated in 18 structures by 0.26 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.78: H ARG 74 + HG2 ARG 70 OK 78 78 100 100 2.1-6.2 997/1.8=78, 314/1193=73...(11) Violated in 5 structures by 0.11 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 2.7-2.8 2.9=100 H ALA 115 - HA ARG 370 far 0 96 0 - 9.8-60.2 H GLU 41 - HA ARG 70 far 0 100 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 1.8-3.6 314=100, 289/319=43...(17) 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 7 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 68 - HG2 GLN 71 far 2 83 3 - 4.2-6.6 QB GLU 67 - HG2 GLN 71 far 2 81 3 - 4.6-5.6 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.1-10.3 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 8.3-23.3 QB GLU 114 - HG2 GLN 371 far 0 60 0 - 9.1-40.4 HB2 LEU 118 - HG2 GLN 71 far 0 78 0 - 9.4-26.0 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 8 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.2-3.0 3.0=100 QG GLN 107 - QB GLN 71 far 0 92 0 - 6.8-24.2 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 7.9-13.5 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 8.1-10.8 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 8.5-16.5 QB GLU 90 - QB GLN 371 far 0 87 0 - 9.3-19.6 QG GLN 107 - QB GLN 371 far 0 92 0 - 9.7-27.8 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 4.3-17.2 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 5.8-13.1 QB PRO 40 - HG3 GLN 371 far 0 76 0 - 7.3-28.4 HA ARG 44 - QG GLN 382 far 0 82 0 - 9.4-43.1 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 3 assignments used, quality = 0.00: QG ARG 74 - HG2 GLN 71 poor 13 63 20 - 5.5-8.4 QB ALA 63 - HG2 GLN 71 far 0 98 0 - 7.8-10.7 Violated in 20 structures by 1.70 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 74 - HG3 GLN 71 far 9 63 15 - 5.0-8.0 ?HB3 LEU 73 - QG GLN 82 far 1 54 3 - 5.7-13.1 QG ARG 74 - QG GLN 82 far 0 62 0 - 7.0-12.6 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 7.4-11.1 QB ALA 63 - QG GLN 82 far 0 98 0 - 9.6-17.0 Violated in 20 structures by 1.70 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 16 assignments used, quality = 0.00: QG1 VAL 77 - QG GLN 82 far 8 80 10 - 3.2-11.3 QD2 LEU 118 - HG3 GLN 71 far 0 98 0 - 5.7-21.3 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 6.2-9.9 QD1 LEU 93 - QG GLN 382 far 0 96 0 - 6.7-27.0 QG1 VAL 88 - QG GLN 382 far 0 88 0 - 6.9-24.2 QD1 LEU 118 - HG3 GLN 71 far 0 99 0 - 7.9-20.7 QG1 VAL 88 - HG3 GLN 371 far 0 89 0 - 7.9-26.6 QD1 LEU 118 - QG GLN 82 far 0 98 0 - 8.2-15.6 QG1 VAL 88 - HG3 GLN 71 far 0 89 0 - 8.4-16.2 QG1 VAL 77 - HG3 GLN 71 far 0 81 0 - 8.6-16.2 QD2 LEU 118 - HG3 GLN 371 far 0 98 0 - 8.6-33.2 QD1 LEU 93 - QG GLN 82 far 0 96 0 - 9.1-13.3 QD1 LEU 118 - HG3 GLN 371 far 0 99 0 - 9.9-31.9 Violated in 20 structures by 2.52 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 118 - HG2 GLN 71 far 0 93 0 - 7.1-20.7 QG1 VAL 88 - HG2 GLN 71 far 0 78 0 - 8.2-17.3 QG1 VAL 88 - HG2 GLN 371 far 0 78 0 - 8.2-25.7 QG1 VAL 77 - HG2 GLN 71 far 0 68 0 - 8.8-15.6 QD1 LEU 118 - HG2 GLN 71 far 0 100 0 - 9.2-20.0 QD2 LEU 118 - HG2 GLN 371 far 0 93 0 - 9.4-32.3 Violated in 20 structures by 2.20 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 9 assignments used, quality = 0.00: HA PRO 75 - QG GLN 82 far 10 99 10 - 1.8-12.2 HA GLN 107 - HG3 GLN 71 far 0 92 0 - 8.0-29.5 HA ARG 108 - QG GLN 382 far 0 65 0 - 8.2-57.4 HA ARG 108 - QG GLN 82 far 0 65 0 - 8.6-16.7 HA PRO 75 - HG3 GLN 71 far 0 99 0 - 8.6-13.4 HA PRO 75 - QG GLN 382 far 0 99 0 - 8.6-51.4 HA ARG 108 - HG3 GLN 71 far 0 65 0 - 9.2-27.1 HA GLN 107 - HG3 GLN 371 far 0 92 0 - 9.4-62.9 HA ARG 108 - HG3 GLN 371 far 0 65 0 - 9.4-60.5 Violated in 19 structures by 3.64 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 3.3-4.7 2341/2.5=88, 2626/1.8=83...(4) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.2-8.8 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 7.4-11.9 Violated in 3 structures by 0.01 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.3-3.6 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.5-16.5 H ALA 42 - HG2 GLN 71 far 0 100 0 - 7.7-18.3 H ALA 43 - HG2 GLN 371 far 0 96 0 - 7.9-40.2 H ALA 42 - HG2 GLN 371 far 0 100 0 - 8.9-39.3 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 1.6-2.9 271=97, 272/1.8=73...(10) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.4-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A): 1 out of 6 assignments used, quality = 0.98: H TRP 72 + HG3 GLN 71 OK 98 99 100 99 2.8-5.0 2341/2.5=84, 2622/1.8=73...(4) HZ2 TRP 72 - QG GLN 382 far 0 95 0 - 6.3-47.7 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.7-9.4 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 6.8-12.6 QE PHE 47 - QG GLN 382 far 0 90 0 - 7.0-29.2 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 8.7-16.5 Violated in 15 structures by 0.14 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 9 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.4-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 59 65 100 91 1.9-3.6 4.3=64, 2.9/305=36...(7) H GLU 85 - QG GLN 82 far 2 100 3 - 5.2-7.3 H ALA 43 - HG3 GLN 71 far 2 87 3 - 4.6-18.1 H GLN 82 - QG GLN 382 far 0 65 0 - 5.8-55.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.5-19.9 H GLU 85 - QG GLN 382 far 0 100 0 - 7.0-52.4 H ALA 43 - HG3 GLN 371 far 0 87 0 - 9.0-41.2 H ALA 42 - HG3 GLN 371 far 0 100 0 - 9.7-40.3 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 2.0-3.3 272=87, 271/1.8=76...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.9-8.6 H ARG 74 - QG GLN 82 far 0 65 0 - 6.5-13.5 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 3 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.5-2.8 3.4=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.0-11.3 H GLN 71 - HB3 GLN 64 far 0 87 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.8 2.9=100 H GLN 71 - HA GLN 82 far 0 56 0 - 9.8-21.6 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 10 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.3-3.5 3.6=100 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 6.7-21.3 H GLU 67 - HA GLN 71 far 0 60 0 - 6.9-8.9 HZ2 TRP 72 - HA GLN 382 far 0 58 0 - 7.7-63.4 QE PHE 47 - HA GLN 71 far 0 97 0 - 8.2-10.2 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 8.5-11.3 H GLU 67 - HA GLN 82 far 0 29 0 - 8.8-21.3 QE PHE 47 - HA GLN 382 far 0 55 0 - 8.8-43.0 H TRP 72 - HA GLN 82 far 0 52 0 - 9.2-21.6 QE PHE 47 - HA GLN 82 far 0 55 0 - 9.4-21.3 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.83: H TRP 72 + QB GLN 71 OK 83 85 100 98 2.6-3.2 4.0=70, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 3 63 5 - 4.7-6.4 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 5.9-8.4 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.0-9.8 QE PHE 47 - QB GLN 71 far 0 100 0 - 6.3-8.7 H GLU 67 - QB GLN 71 far 0 76 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.90: QB ALA 43 + HB3 TRP 72 OK 90 100 90 100 1.8-9.2 1632/3.0=76, 223/3.9=62...(13) QG ARG 74 - HB3 TRP 72 poor 14 63 23 - 5.2-8.7 ?HB3 LEU 73 - HB3 TRP 72 far 6 46 13 - 4.4-7.2 QB ALA 43 - HB3 TRP 372 far 5 100 5 - 3.1-19.6 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.4-14.1 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 8.5-12.1 QG ARG 48 - HB3 TRP 372 far 0 100 0 - 8.9-28.3 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 9.3-14.3 Violated in 6 structures by 0.49 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 73 + HB3 TRP 72 OK 95 100 98 97 3.2-6.4 1936/750=76, 2636/1.8=43...(8) ?HB3 LEU 73 + HB3 TRP 72 OK 70 98 90 80 4.4-7.2 2636/1.8=43, 754/750=43...(5) QD1 LEU 45 - HB3 TRP 72 far 9 57 15 - 5.2-12.3 QD1 LEU 89 - HB3 TRP 372 far 0 68 0 - 8.3-31.6 QD1 LEU 45 - HB3 TRP 372 far 0 57 0 - 9.1-18.6 Violated in 3 structures by 0.04 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 10 assignments used, quality = 0.93: QB ALA 43 + HB2 TRP 72 OK 93 97 95 100 1.8-9.1 2633/1.8=90, 1632/3.0=86...(10) ?HB3 LEU 73 - HB2 TRP 72 far 7 46 15 - 6.0-6.8 QB ALA 43 - HB2 TRP 372 far 5 97 5 - 2.1-19.4 QG ARG 46 - HB2 TRP 72 far 3 63 5 - 5.3-13.1 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 6.8-12.9 QG ARG 48 - HB2 TRP 372 far 0 100 0 - 7.9-28.0 HG LEU 45 - HB2 TRP 372 far 0 100 0 - 9.3-41.0 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.7-12.7 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 9.7-13.9 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 9.8-56.9 Violated in 3 structures by 0.34 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.96: HG LEU 73 + HB2 TRP 72 OK 87 99 90 97 3.9-7.4 1936/2646=70...(8) ?HB3 LEU 73 + HB2 TRP 72 OK 71 97 93 79 6.0-6.8 2634/1.8=41, 754/2646=41...(4) Violated in 5 structures by 0.12 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.92: HA CYS 69 + HB3 TRP 72 OK 92 97 95 100 2.6-6.2 2553=94, 2638/1.8=76...(8) HD3 ARG 108 - HB3 TRP 372 far 0 87 0 - 8.4-62.7 Violated in 6 structures by 0.16 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.88: HA CYS 69 + HB2 TRP 72 OK 88 90 98 100 3.5-6.4 2637/1.8=82, 123/122=70...(8) HD3 ARG 108 - HB2 TRP 372 far 0 95 0 - 9.3-62.3 Violated in 13 structures by 0.49 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.6-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.3-3.7 228=99, 229/1.8=87...(12) QE PHE 47 - HB3 TRP 72 far 2 89 3 - 4.9-10.3 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.5 HZ2 TRP 72 - HB3 TRP 372 far 0 95 0 - 8.3-51.0 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 2.4-4.4 750=99, 2646/1.8=74...(9) H ARG 78 - HB3 TRP 72 far 0 65 0 - 7.4-16.3 H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.2-15.3 Violated in 5 structures by 0.03 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.89: H ARG 74 + HB3 TRP 72 OK 76 95 80 100 4.7-7.4 993=94, 289/750=82...(6) H GLN 71 + HB3 TRP 72 OK 53 60 100 88 4.4-6.5 4.5/228=75, ~2925=39...(4) Violated in 3 structures by 0.07 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.49: H ARG 44 + HB3 TRP 72 OK 49 63 83 96 2.6-11.2 3.7/2633=82, 647/3.9=45...(9) H ARG 44 - HB3 TRP 372 far 3 63 5 - 5.6-44.3 H ARG 48 - HB3 TRP 72 far 2 63 3 - 6.9-13.0 Violated in 5 structures by 0.57 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 2.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.4-3.9 229=99, 228/1.8=88...(8) QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.0-10.0 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.4 HZ2 TRP 72 - HB2 TRP 372 far 0 95 0 - 9.0-50.8 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 3.3-4.5 750/1.8=89, 4.6=84...(8) H ARG 78 - HB2 TRP 72 far 0 65 0 - 7.8-15.9 Violated in 6 structures by 0.05 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.49: H ARG 74 + HB2 TRP 72 OK 49 98 50 99 5.6-7.7 993/1.8=86, 291/229=75...(5) H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.7-12.3 H ARG 48 - HB2 TRP 372 far 0 60 0 - 9.4-42.9 Violated in 20 structures by 1.49 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 2 out of 13 assignments used, quality = 0.89: QE MET 83 + HA LEU 73 OK 82 100 83 100 1.9-16.2 2937/1783=76...(19) HB3 ARG 74 + HA LEU 73 OK 40 71 98 58 4.3-6.2 ~2669=31, 996/3.5=25...(6) HG2 ARG 78 - HA LEU 73 poor 20 100 20 - 2.6-12.4 QB LEU 84 - HA LEU 73 far 16 89 18 - 4.7-18.1 HB2 LEU 86 - HA LEU 73 far 7 99 8 - 5.9-20.4 QE MET 83 - HA LEU 373 far 5 100 5 - 2.7-32.4 HB2 LEU 86 - HA LEU 373 far 5 99 5 - 3.3-60.3 QB LEU 84 - HA LEU 373 far 4 89 5 - 5.2-41.3 HB3 GLU 41 - HA LEU 73 far 2 76 3 - 5.9-19.6 HG2 ARG 70 - HA LEU 73 far 2 63 3 - 5.6-8.4 HB2 ARG 108 - HA LEU 373 far 0 98 0 - 7.1-68.8 HB2 ARG 108 - HA LEU 73 far 0 98 0 - 7.5-26.2 HG3 PRO 109 - HA LEU 373 far 0 73 0 - 9.5-62.3 Violated in 3 structures by 0.08 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 753/3.0=91, 1900/3.0=89...(10) QD2 LEU 87 + HA LEU 73 OK 26 65 50 79 4.1-19.8 3134/1783=44...(8) QD2 LEU 87 - HA LEU 373 far 0 65 0 - 6.9-30.5 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.49: QD1 LEU 86 + HA LEU 73 OK 49 92 55 98 3.5-18.5 3061=92, 3068/1783=64...(4) QD1 LEU 86 - HA LEU 373 far 9 92 10 - 2.2-32.5 Violated in 19 structures by 2.69 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.4-3.0 3.0=100 HA ARG 74 - HB3 GLU 41 far 0 91 0 - 9.0-23.5 HD2 PRO 112 - HB3 ARG 74 far 0 100 0 - 9.1-17.1 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 11 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 81 far 9 86 10 - 5.1-14.2 HD2 PRO 112 - HB3 GLU 113 far 4 75 5 - 4.1-6.0 HD2 PRO 112 - HB3 GLU 413 far 4 75 5 - 4.5-65.0 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 6.4-15.4 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 6.6-67.0 HD2 PRO 112 - HB2 ARG 74 far 0 100 0 - 8.4-16.8 HA ARG 74 - HB3 GLU 113 far 0 75 0 - 8.8-18.5 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 9.2-13.8 HA GLN 64 - HB3 GLU 81 far 0 79 0 - 9.6-22.0 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 9.8-55.3 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 1.7-4.2 4.3=93, 1265/2.1=89...(7) HD2 PRO 112 - QD ARG 74 far 0 100 0 - 9.0-16.5 HA GLN 64 - QD ARG 74 far 0 87 0 - 9.2-16.0 Violated in 2 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-3.2 3.4=100 HD2 PRO 112 - QG ARG 74 far 0 100 0 - 7.8-15.1 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.6-13.1 HA GLN 64 - QG ARG 74 far 0 87 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.46: HA ARG 70 + QG ARG 74 OK 46 57 100 81 3.1-5.0 3.5/286=50, 2610/4.2=31...(4) HA MET 83 - QG ARG 74 far 0 90 0 - 6.5-17.6 HA MET 83 - QG ARG 374 far 0 90 0 - 7.0-42.9 HD2 PRO 109 - QG ARG 374 far 0 92 0 - 7.5-44.8 HD2 PRO 109 - QG ARG 74 far 0 92 0 - 7.9-22.9 Violated in 11 structures by 0.17 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 2 out of 6 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD3 PRO 75 + QG ARG 74 OK 48 85 68 83 3.1-5.0 3.8/1265=33, 4.4=31...(8) HD2 ARG 44 - HG LEU 45 far 0 51 0 - 4.6-9.4 HD2 ARG 44 - HG LEU 345 far 0 51 0 - 7.8-43.1 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 8.0-35.3 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 9 assignments used, quality = 0.00: HG2 GLU 41 - HG LEU 45 far 1 57 3 - 6.1-10.1 QB GLN 107 - QG ARG 74 far 0 71 0 - 6.5-22.5 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 6.5-22.1 QB GLN 107 - QG ARG 374 far 0 71 0 - 7.3-30.5 HB2 LEU 87 - HG LEU 45 far 0 60 0 - 7.8-33.6 HB2 LEU 87 - HG LEU 345 far 0 60 0 - 8.5-44.2 HB VAL 88 - QG ARG 74 far 0 100 0 - 8.6-16.7 HB2 LEU 87 - QG ARG 74 far 0 100 0 - 8.7-20.4 HB2 LEU 87 - QG ARG 374 far 0 100 0 - 9.8-36.2 Violated in 20 structures by 2.18 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: QB GLN 107 - QD ARG 74 far 5 92 5 - 5.0-24.1 HG2 GLU 41 - QD ARG 74 far 2 100 3 - 5.6-24.1 QB GLN 107 - QD ARG 374 far 2 92 3 - 5.7-29.8 HB2 LEU 87 - QD ARG 74 far 0 95 0 - 8.3-21.0 HB VAL 88 - QD ARG 74 far 0 98 0 - 8.5-16.9 Violated in 20 structures by 4.14 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 ?HB3 LEU 73 - QD ARG 74 far 5 50 10 - 3.9-6.9 QB ALA 43 - QD ARG 74 far 0 78 0 - 4.6-14.9 QG ARG 66 - QD ARG 74 far 0 100 0 - 6.4-11.6 QB ALA 43 - QD ARG 374 far 0 78 0 - 9.9-08.4 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 19 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QE MET 83 - QG ARG 74 poor 14 63 23 - 2.6-15.2 HB3 GLU 41 - HG LEU 45 far 4 58 8 - 3.5-8.2 QE MET 83 - QG ARG 374 far 2 63 3 - 3.9-16.6 QB ARG 48 - HG LEU 45 far 1 44 3 - 3.8-5.9 HG LEU 84 - QG ARG 74 far 0 89 0 - 4.8-16.0 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 5.9-21.4 HG LEU 86 - QG ARG 374 far 0 100 0 - 6.0-40.1 HG LEU 87 - HG LEU 45 far 0 58 0 - 6.5-34.5 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.4-21.4 HG LEU 87 - HG LEU 345 far 0 58 0 - 7.5-44.6 HG3 PRO 112 - QG ARG 74 far 0 83 0 - 7.8-16.1 QB ARG 48 - HG LEU 345 far 0 44 0 - 8.5-23.3 HG LEU 84 - QG ARG 374 far 0 89 0 - 8.6-39.7 HG LEU 86 - QG ARG 74 far 0 100 0 - 8.8-18.9 HG LEU 87 - QG ARG 374 far 0 99 0 - 9.2-36.5 HG LEU 86 - HG LEU 345 far 0 59 0 - 9.8-47.7 HB3 GLU 41 - HG LEU 345 far 0 58 0 - 9.8-38.6 HG LEU 86 - HG LEU 45 far 0 59 0 - 9.9-31.4 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 7 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 poor 12 60 20 - 2.9-6.9 QB ARG 46 - HG LEU 345 far 1 60 3 - 3.9-18.8 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 6.1-14.9 HB3 GLU 113 - QG ARG 74 far 0 100 0 - 8.4-18.7 HB2 LEU 93 - QG ARG 374 far 0 99 0 - 9.8-39.5 HB3 PRO 112 - QG ARG 74 far 0 93 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 1.9-3.3 3.3=100 HD3 PRO 75 + HB3 ARG 74 OK 69 73 100 94 2.4-4.9 3.6/2693=50, 4.8=46...(8) HD2 ARG 70 - HB3 ARG 74 poor 13 68 55 36 3.1-7.7 2606/4.1=19, 2592/4.8=11...(4) HD2 ARG 44 - HB3 GLU 41 poor 6 74 35 22 2.2-9.4 ~650=18, 705/1343=4 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 6.7-23.5 HD2 ARG 44 - HB3 GLU 341 far 0 74 0 - 7.9-45.9 HD3 PRO 75 - HB3 GLU 41 far 0 63 0 - 9.5-23.2 HD2 ARG 70 - HB3 GLU 41 far 0 58 0 - 10.0-22.5 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 3 out of 13 assignments used, quality = 0.98: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-3.2 3.3=100 HD3 PRO 75 + HB2 ARG 74 OK 54 60 100 90 2.5-5.1 4.8=52, 2677/1.8=36...(7) HD2 ARG 70 + HB2 ARG 74 OK 24 81 73 40 1.7-7.9 2606/4.1=24, 2592/4.8=15...(4) HA LEU 73 - HB2 ARG 74 poor 17 63 28 - 3.8-6.1 QD ARG 74 - HB3 GLU 81 far 10 79 13 - 4.1-16.5 HA LEU 73 - HB3 GLU 81 far 2 48 5 - 5.0-16.3 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 6.0-12.7 HD2 ARG 70 - HB3 GLU 113 far 0 54 0 - 7.2-17.8 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 8.2-16.8 HD2 ARG 44 - HB2 ARG 374 far 0 73 0 - 8.7-53.3 HD3 PRO 75 - HB3 GLU 113 far 0 38 0 - 8.8-19.1 HD3 PRO 75 - HB3 GLU 413 far 0 38 0 - 9.8-62.1 HD2 ARG 44 - HB3 GLU 81 far 0 57 0 - 10.0-23.8 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 12 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - HB2 ARG 74 far 9 50 18 - 4.0-6.2 QG ARG 66 - HB3 GLU 413 far 4 75 5 - 4.2-42.4 QG ARG 66 - HB3 GLU 113 far 2 75 3 - 4.5-9.7 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 5.7-14.6 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 6.1-12.8 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 6.1-14.9 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.4-14.0 QG ARG 74 - HB3 GLU 113 far 0 75 0 - 8.4-18.7 QB ALA 43 - HB2 ARG 374 far 0 78 0 - 9.1-23.2 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 9.3-44.0 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 9 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 45 - HB3 GLU 41 far 4 54 8 - 3.5-8.2 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 5.5-6.7 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 5.9-21.4 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 7.0-13.0 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.3-15.4 HG LEU 45 - HB3 GLU 341 far 0 54 0 - 9.8-38.6 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 6 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB3 ARG 74 far 0 89 0 - 5.0-16.6 QB ARG 46 - HB3 GLU 341 far 0 93 0 - 7.9-21.1 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 8.2-9.4 HB2 ARG 74 - HB3 GLU 41 far 0 93 0 - 8.6-23.4 HG LEU 118 - HB3 ARG 74 far 0 96 0 - 9.9-26.5 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 25 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 poor 13 63 20 - 3.4-16.2 HG3 PRO 112 - HB3 GLU 413 far 3 56 5 - 2.3-62.4 HG3 PRO 112 - HB3 GLU 113 far 3 56 5 - 3.4-7.1 QE MET 83 - HB2 ARG 374 far 0 63 0 - 4.6-32.3 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.9-10.7 HG LEU 86 - HB2 ARG 374 far 0 100 0 - 5.0-57.4 QE MET 83 - HB3 GLU 81 far 0 48 0 - 5.0-8.5 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 5.0-16.6 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 5.5-16.9 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 6.4-13.0 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.6-15.0 QE MET 83 - HB3 GLU 381 far 0 48 0 - 6.6-38.6 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 7.3-65.2 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 7.4-12.1 HG LEU 84 - HB3 GLU 413 far 0 61 0 - 7.6-64.2 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 8.0-22.8 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 8.4-64.3 QE MET 83 - HB3 GLU 413 far 0 40 0 - 8.4-36.4 HB3 GLU 41 - HB2 ARG 74 far 0 99 0 - 8.6-23.4 HG3 PRO 112 - HB2 ARG 74 far 0 83 0 - 8.7-16.2 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 8.8-66.5 QE MET 83 - HB3 GLU 113 far 0 40 0 - 8.9-15.4 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 9.3-58.5 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 9.4-19.4 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 - QD ARG 74 far 0 73 0 - 8.6-18.8 Violated in 20 structures by 6.35 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.53: H LEU 73 + QD ARG 74 OK 53 89 95 63 3.0-7.2 289/5.2=53, ~2648=12 H ARG 78 - QD ARG 74 far 15 87 18 - 5.8-12.3 H ARG 108 - QD ARG 374 far 5 99 5 - 4.1-47.0 H ARG 108 - QD ARG 74 far 5 99 5 - 4.5-26.8 Violated in 11 structures by 0.34 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 - HA ARG 74 far 0 98 0 - 5.6-16.1 H LEU 84 - HA ARG 374 far 0 98 0 - 6.8-60.2 H GLY 106 - HA ARG 374 far 0 97 0 - 10.0-66.0 Violated in 20 structures by 3.20 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.49: H TRP 72 + HA ARG 74 OK 49 93 70 75 4.7-7.1 291/3.0=70, 237/1265=16 H GLU 67 - HA ARG 74 far 0 63 0 - 7.5-11.4 QE PHE 47 - HA ARG 74 far 0 98 0 - 8.8-12.0 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 9.2-10.9 Violated in 19 structures by 1.27 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 7 assignments used, quality = 0.00: H ARG 78 - HB3 ARG 74 poor 19 97 20 - 4.0-11.0 H ARG 108 - HB3 ARG 374 far 4 83 5 - 4.2-67.3 H ARG 108 - HB3 ARG 74 far 2 83 3 - 5.1-28.7 H LEU 84 - HB3 ARG 74 far 0 97 0 - 7.5-17.0 H LEU 84 - HB3 ARG 374 far 0 97 0 - 8.3-58.8 H CYS 49 - HB3 GLU 41 far 0 89 0 - 8.9-13.0 H GLY 106 - HB3 ARG 374 far 0 57 0 - 9.1-64.9 Violated in 20 structures by 2.66 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 7 assignments used, quality = 0.00: H ARG 78 - QG ARG 74 far 10 100 10 - 4.4-11.2 H LEU 84 - QG ARG 74 far 4 83 5 - 5.6-16.5 H ARG 108 - QG ARG 374 far 2 97 3 - 5.4-47.8 H CYS 49 - HG LEU 45 far 0 60 0 - 6.0-8.7 H ARG 108 - QG ARG 74 far 0 97 0 - 6.1-25.2 H LEU 84 - QG ARG 374 far 0 83 0 - 7.5-40.1 H CYS 49 - HG LEU 345 far 0 60 0 - 9.8-35.8 Violated in 20 structures by 1.80 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 4 assignments used, quality = 0.00: H GLN 107 - QG ARG 374 far 0 87 0 - 6.7-46.3 HE21 GLN 107 - QG ARG 374 far 0 99 0 - 9.6-45.8 H GLN 107 - QG ARG 74 far 0 87 0 - 9.6-25.9 H SER 111 - QG ARG 374 far 0 68 0 - 9.7-43.6 Violated in 20 structures by 13.93 A. Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 3 out of 4 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 70 + HD2 PRO 75 OK 47 83 60 94 2.0-6.6 3.0/2682=31, 1.8/2592=26...(16) QD ARG 74 + HD2 PRO 75 OK 29 97 33 92 3.3-6.4 2653/3.8=35, 1270/4.8=32...(13) HD2 ARG 44 - HD2 PRO 75 far 0 100 0 - 9.4-14.4 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.54: HB3 ARG 78 + HA PRO 75 OK 38 96 50 80 2.7-9.8 1645/1643=48...(4) HG3 ARG 70 + HA PRO 75 OK 26 96 30 90 5.3-8.4 2682/3.6=41, 2678/3.6=40...(11) ?HB3 LEU 73 - HA PRO 75 poor 19 57 68 50 4.4-7.7 2678/3.6=22, 2682/3.6=22 QG ARG 108 - HA PRO 375 far 10 96 10 - 4.3-52.9 QG ARG 108 - HA PRO 75 far 2 96 3 - 5.1-25.9 QB ALA 117 - HA PRO 75 far 0 87 0 - 8.3-23.0 Violated in 11 structures by 0.98 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 2 out of 9 assignments used, quality = 0.78: HB3 ARG 74 + HD3 PRO 75 OK 72 76 100 95 2.4-4.9 2684/1.8=48, 4.8=46...(8) HG LEU 84 + HD3 PRO 75 OK 22 100 28 80 2.4-13.1 ~3006=46, 2.1/2680=32...(5) HG LEU 84 - HD3 PRO 375 far 2 100 3 - 5.0-60.6 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 5.6-19.7 HG3 PRO 112 - HD3 PRO 75 far 0 100 0 - 5.9-13.2 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 6.1-16.7 HG LEU 86 - HD3 PRO 375 far 0 92 0 - 7.2-59.5 HG3 PRO 112 - HD3 PRO 375 far 0 100 0 - 9.4-58.7 HB3 GLU 41 - HD3 PRO 75 far 0 71 0 - 9.5-23.2 Violated in 15 structures by 0.37 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 9 assignments used, quality = 1.00: HG3 ARG 70 + HD3 PRO 75 OK 99 100 100 100 1.8-5.6 2682/1.8=57, 4.1/2688=51...(19) ?HB3 LEU 73 + HD3 PRO 75 OK 37 58 100 63 1.8-4.9 2682/1.8=25, 997/2704=18...(6) HB3 ARG 78 - HD3 PRO 75 poor 20 100 20 - 3.8-10.6 QG ARG 108 - HD3 PRO 375 far 7 100 8 - 4.2-51.1 QG ARG 108 - HD3 PRO 75 far 2 100 3 - 5.0-23.0 QB ALA 117 - HD3 PRO 75 far 2 98 3 - 5.6-20.7 QB ALA 63 - HD3 PRO 75 far 0 87 0 - 8.9-15.0 HB2 ARG 44 - HD3 PRO 75 far 0 60 0 - 9.3-17.2 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.97: HB2 LEU 73 + HD3 PRO 75 OK 89 95 95 100 1.1-6.3 1.8/2681=73, ~3264=69...(11) ?HB3 LEU 73 + HD3 PRO 75 OK 69 91 100 77 1.8-4.9 998/2704=39, 752/2703=35...(7) QB ALA 116 - HD3 PRO 75 far 0 76 0 - 8.7-17.6 Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 84 + HD3 PRO 75 OK 87 100 88 99 2.0-10.4 3006/1.8=84...(14) ?HB3 LEU 73 + HD3 PRO 75 OK 87 95 98 93 1.8-4.9 2683/1.8=50, 2697/2.9=41...(11) QD1 LEU 87 - HD3 PRO 75 far 15 100 15 - 3.8-14.5 QD1 LEU 84 - HD3 PRO 375 far 5 100 5 - 2.9-32.0 QD2 LEU 89 - HD3 PRO 375 far 0 99 0 - 6.3-35.4 QD1 LEU 87 - HD3 PRO 375 far 0 100 0 - 6.7-31.6 QD2 LEU 89 - HD3 PRO 75 far 0 99 0 - 7.6-15.5 QD1 LEU 65 - HD3 PRO 75 far 0 98 0 - 8.6-13.8 Violated in 3 structures by 0.02 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 9 assignments used, quality = 0.96: ?HB3 LEU 73 + HD3 PRO 75 OK 96 100 100 96 1.8-4.9 999/2704=86, 753/2703=42...(10) QG1 VAL 88 - HD3 PRO 75 far 9 68 13 - 5.7-11.9 QD2 LEU 118 - HD3 PRO 75 far 4 87 5 - 4.9-20.9 QD1 LEU 118 - HD3 PRO 75 far 2 100 3 - 6.2-19.8 QD1 LEU 93 - HD3 PRO 375 far 0 100 0 - 6.6-35.5 QD1 LEU 118 - HD3 PRO 375 far 0 100 0 - 6.8-37.9 QG1 VAL 88 - HD3 PRO 375 far 0 68 0 - 6.9-32.3 QD2 LEU 118 - HD3 PRO 375 far 0 87 0 - 7.2-39.1 QD1 LEU 93 - HD3 PRO 75 far 0 100 0 - 9.4-17.6 Violated in 1 structures by 0.03 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 2 out of 10 assignments used, quality = 1.00: HG3 ARG 70 + HD2 PRO 75 OK 100 100 100 100 1.9-5.1 2678/1.8=55, 2594=51...(18) ?HB3 LEU 73 + HD2 PRO 75 OK 36 58 100 61 1.9-5.4 2678/1.8=25, 997/2706=18...(6) HB3 ARG 78 - HD2 PRO 75 far 15 100 15 - 4.0-11.0 QG ARG 108 - HD2 PRO 375 far 10 100 10 - 2.9-51.5 QG ARG 108 - HD2 PRO 75 far 5 100 5 - 3.7-23.9 QB ALA 117 - HD2 PRO 75 far 2 98 3 - 5.7-21.3 HB3 LEU 68 - HD2 PRO 75 far 0 90 0 - 9.0-12.3 QB ALA 63 - HD2 PRO 75 far 0 87 0 - 9.1-14.4 QB ALA 117 - HD2 PRO 375 far 0 98 0 - 9.8-37.6 HB2 ARG 44 - HD2 PRO 75 far 0 60 0 - 9.9-16.0 Violated in 2 structures by 0.02 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.98: ?HB3 LEU 73 + HD2 PRO 75 OK 91 96 100 95 1.9-5.4 2680/1.8=47, 2697/2.9=42...(11) QD1 LEU 84 + HD2 PRO 75 OK 72 93 78 100 1.5-10.8 3006=93, 2996/2687=53...(13) QD1 LEU 87 - HD2 PRO 75 poor 19 93 20 - 3.0-14.5 QD1 LEU 84 - HD2 PRO 375 far 5 93 5 - 4.3-32.1 QD2 LEU 89 - HD2 PRO 375 far 0 90 0 - 6.7-35.1 QD2 LEU 89 - HD2 PRO 75 far 0 90 0 - 6.9-16.3 QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 8.0-31.3 QD1 LEU 65 - HD2 PRO 75 far 0 100 0 - 8.1-14.0 Violated in 5 structures by 0.20 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 2 out of 8 assignments used, quality = 0.83: HB3 ARG 74 + HD2 PRO 75 OK 73 76 100 97 1.7-5.0 2677/1.8=59, 4.8=50...(8) HG LEU 84 + HD2 PRO 75 OK 35 100 40 86 2.3-13.3 2.1/3006=74, ~2680=22...(4) HG LEU 87 - HD2 PRO 75 far 5 96 5 - 5.0-19.7 HG3 PRO 112 - HD2 PRO 75 far 0 100 0 - 5.9-14.2 HG LEU 86 - HD2 PRO 75 far 0 92 0 - 6.0-16.9 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 6.0-59.1 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 6.5-60.8 HB3 GLU 41 - HD2 PRO 75 far 0 71 0 - 9.8-22.0 Violated in 12 structures by 0.28 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 2 out of 10 assignments used, quality = 0.99: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 56 89 65 98 2.0-6.4 2.5/2687=50, 2.5/2682=36...(18) QB GLU 76 - HD2 PRO 75 far 12 100 13 - 3.8-7.3 HB2 GLU 81 - HD2 PRO 75 far 4 87 5 - 3.5-13.5 HB2 PRO 109 - HD2 PRO 375 far 0 100 0 - 5.7-64.7 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 5.8-12.9 HB2 PRO 109 - HD2 PRO 75 far 0 100 0 - 6.5-21.8 HB2 GLU 113 - HD2 PRO 75 far 0 81 0 - 7.2-18.7 HG LEU 93 - HD2 PRO 375 far 0 100 0 - 8.2-60.8 HB2 GLU 113 - HD2 PRO 375 far 0 81 0 - 9.7-62.8 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 15 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HG2 PRO 109 - HD2 PRO 375 far 5 95 5 - 4.6-64.5 QB GLU 114 - HD2 PRO 75 far 4 81 5 - 3.8-19.7 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 6.1-21.4 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 6.2-10.9 QB GLU 114 - HD2 PRO 375 far 0 81 0 - 6.6-47.8 HG2 PRO 109 - HD2 PRO 75 far 0 95 0 - 6.9-22.5 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 7.1-12.7 HB2 LEU 118 - HD2 PRO 75 far 0 63 0 - 7.5-27.7 QB GLN 105 - HD2 PRO 375 far 0 100 0 - 8.0-45.9 QB GLU 85 - HD2 PRO 375 far 0 57 0 - 8.1-46.1 HB2 PRO 112 - HD2 PRO 75 far 0 100 0 - 8.2-16.3 HB3 PRO 38 - HD2 PRO 75 far 0 95 0 - 9.3-23.2 HB2 LEU 118 - HD2 PRO 375 far 0 63 0 - 9.6-65.9 QB GLN 105 - HD2 PRO 75 far 0 100 0 - 9.6-25.3 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.97: HA ARG 70 + HD2 PRO 75 OK 97 100 98 100 2.4-5.4 2688/1.8=77...(13) HD3 PRO 109 - HD2 PRO 375 far 4 83 5 - 4.4-65.8 HD3 PRO 109 - HD2 PRO 75 far 0 83 0 - 6.0-24.7 Violated in 9 structures by 0.30 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.96: HA ARG 70 + HD3 PRO 75 OK 96 99 98 99 2.8-5.0 2687/1.8=74, 314/2704=49...(14) HD3 PRO 109 - HD3 PRO 375 far 0 71 0 - 5.7-66.1 HD3 PRO 109 - HD3 PRO 75 far 0 71 0 - 7.6-23.4 Violated in 9 structures by 0.17 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 7 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 11 76 15 - 3.8-7.9 HB3 SER 111 - HD3 PRO 75 far 0 99 0 - 6.2-16.3 HB3 SER 111 - HD3 PRO 375 far 0 99 0 - 6.6-63.0 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.3-12.1 HA GLN 105 - HD3 PRO 375 far 0 63 0 - 7.9-64.9 HA PRO 112 - HD3 PRO 75 far 0 78 0 - 9.0-16.9 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 8 assignments used, quality = 0.00: HA ARG 108 - HD3 PRO 375 far 5 98 5 - 3.9-68.0 HA3 GLY 110 - HD3 PRO 375 far 3 68 5 - 4.1-66.7 HB2 SER 111 - HD3 PRO 75 far 2 100 3 - 4.7-16.1 HA ARG 108 - HD3 PRO 75 far 0 98 0 - 6.3-24.0 HB2 SER 111 - HD3 PRO 375 far 0 100 0 - 8.0-62.8 HA3 GLY 110 - HD3 PRO 75 far 0 68 0 - 8.1-19.8 HA GLN 107 - HD3 PRO 375 far 0 81 0 - 8.1-70.0 HA GLN 107 - HD3 PRO 75 far 0 81 0 - 9.0-28.4 Violated in 20 structures by 6.47 A. Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 8 assignments used, quality = 0.00: HB2 SER 111 - HD2 PRO 75 far 5 100 5 - 4.8-16.8 HA ARG 108 - HD2 PRO 375 far 5 98 5 - 2.2-67.8 HA ARG 108 - HD2 PRO 75 far 5 98 5 - 4.5-25.2 HA3 GLY 110 - HD2 PRO 375 far 2 68 3 - 5.1-66.3 HA GLN 107 - HD2 PRO 375 far 0 81 0 - 6.5-69.8 HA3 GLY 110 - HD2 PRO 75 far 0 68 0 - 7.2-20.4 HA GLN 107 - HD2 PRO 75 far 0 81 0 - 7.3-29.5 HB2 SER 111 - HD2 PRO 375 far 0 100 0 - 9.1-63.4 Violated in 19 structures by 6.18 A. Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 - HA PRO 75 far 0 100 0 - 5.4-12.8 QB ARG 66 - HA PRO 75 far 0 99 0 - 6.8-12.8 HB3 PRO 109 - HA PRO 375 far 0 89 0 - 7.7-67.6 HB3 PRO 109 - HA PRO 75 far 0 89 0 - 8.5-25.2 Violated in 20 structures by 3.79 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.56: HB3 ARG 74 + HA PRO 75 OK 56 99 88 65 3.8-5.5 1012/3.6=29, 2677/3.6=27...(4) HG LEU 84 - HA PRO 75 far 12 95 13 - 3.8-12.5 HG LEU 84 - HA PRO 375 far 0 95 0 - 7.2-62.6 HG LEU 86 - HA PRO 375 far 0 100 0 - 7.6-62.7 HG LEU 86 - HA PRO 75 far 0 100 0 - 7.7-14.8 HG LEU 87 - HA PRO 75 far 0 100 0 - 8.5-18.5 HG3 PRO 112 - HA PRO 75 far 0 90 0 - 9.1-16.4 Violated in 20 structures by 1.18 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 11 assignments used, quality = 0.46: QG2 VAL 77 + HA PRO 75 OK 46 95 58 84 3.1-6.8 1741/3.6=45, 1735/3.6=36...(6) QG1 VAL 77 - HA PRO 75 poor 17 100 28 63 3.5-7.4 2770/3.6=40, 4.3/2714=27...(4) ?HB3 LEU 73 - HA PRO 75 lone 6 100 40 15 4.4-7.7 2681/3.6=15 QD2 LEU 86 - HA PRO 375 far 2 98 3 - 5.3-37.0 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.3-13.0 QG1 VAL 88 - HA PRO 75 far 0 99 0 - 6.9-14.0 QD2 LEU 118 - HA PRO 75 far 0 90 0 - 7.3-23.6 QQG VAL 104 - HA PRO 375 far 0 65 0 - 9.1-22.2 QG1 VAL 88 - HA PRO 375 far 0 99 0 - 9.3-34.6 QQG VAL 104 - HA PRO 75 far 0 65 0 - 9.6-21.0 QD2 LEU 118 - HA PRO 375 far 0 90 0 - 9.7-40.8 Violated in 16 structures by 1.26 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 2 out of 7 assignments used, quality = 0.82: ?HB3 LEU 73 + HA PRO 75 OK 60 96 68 93 4.4-7.7 2697/2.2=47, 2683/3.6=47...(7) QD1 LEU 84 + HA PRO 75 OK 56 98 58 100 3.1-9.7 3007=97, 3006/3.6=68...(8) QD1 LEU 84 - HA PRO 375 far 5 98 5 - 4.0-33.6 QD1 LEU 87 - HA PRO 75 far 5 98 5 - 5.7-13.4 QD2 LEU 89 - HA PRO 375 far 0 97 0 - 6.6-37.1 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 8.2-33.8 QD2 LEU 89 - HA PRO 75 far 0 97 0 - 8.3-18.1 Violated in 9 structures by 0.69 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 0 out of 5 assignments used, quality = 0.00: HB2 LYS 80 - QB PRO 75 poor 16 100 35 46 3.1-10.0 289/2879=27...(3) QB ARG 66 - QB PRO 75 far 2 99 3 - 4.6-11.3 HB3 PRO 109 - QB PRO 375 far 0 89 0 - 5.1-50.1 HB3 PRO 109 - QB PRO 75 far 0 89 0 - 5.9-23.0 HB2 LYS 80 - QB PRO 375 far 0 100 0 - 7.9-48.1 Violated in 20 structures by 2.78 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 2 out of 9 assignments used, quality = 0.81: QD1 LEU 84 + QB PRO 75 OK 58 98 60 99 1.8-7.5 3007/2.2=71, 3006/2.9=68...(8) ?HB3 LEU 73 + QB PRO 75 OK 56 96 68 86 2.9-6.9 2683/2.9=46, 2695/2.2=43...(4) QD1 LEU 87 - QB PRO 75 far 10 98 10 - 3.9-10.6 QD1 LEU 84 - QB PRO 375 far 5 98 5 - 2.6-19.8 QD2 LEU 89 - QB PRO 375 far 5 97 5 - 4.1-22.9 QD2 LEU 89 - QB PRO 75 far 0 97 0 - 5.8-16.6 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 7.4-19.7 QD1 LEU 65 - QB PRO 75 far 0 100 0 - 7.5-14.8 QD1 LEU 65 - QB PRO 375 far 0 100 0 - 9.8-16.7 Violated in 8 structures by 0.61 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA GLN 107 - QG PRO 375 far 0 78 0 - 6.4-52.6 HA GLN 107 - HG LEU 93 far 0 73 0 - 7.4-11.2 HA GLN 107 - QG PRO 75 far 0 78 0 - 7.6-27.3 HA PRO 75 - HG LEU 393 far 0 97 0 - 8.7-63.2 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 2 out of 16 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 105 + HG LEU 93 OK 43 58 80 92 2.2-6.6 2.9/1217=65, ~3295=29...(8) HA GLN 71 - QG PRO 75 far 13 76 18 - 3.0-9.1 HB3 SER 111 - QG PRO 75 far 12 99 13 - 4.3-16.6 HA PRO 112 - HG LEU 93 far 7 73 10 - 2.8-8.1 HA GLN 105 - QG PRO 375 far 3 63 5 - 4.9-48.0 HB3 SER 79 - QG PRO 75 far 2 100 3 - 4.9-11.1 HB3 SER 111 - QG PRO 375 far 0 99 0 - 5.6-46.4 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.7-7.7 HB3 SER 111 - HG LEU 93 far 0 95 0 - 6.8-11.8 HA ILE 100 - HG LEU 93 far 0 94 0 - 7.1-11.4 HA GLN 105 - QG PRO 75 far 0 63 0 - 7.4-24.3 HA PRO 112 - QG PRO 75 far 0 78 0 - 7.4-17.0 HD2 PRO 75 - HG LEU 393 far 0 97 0 - 8.2-60.8 HA PRO 112 - QG PRO 375 far 0 78 0 - 8.3-43.4 QA GLY 121 - QG PRO 75 far 0 71 0 - 9.8-25.6 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 4 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-3.5 2.9=100 QD ARG 74 + QB PRO 75 OK 22 99 25 90 4.3-7.6 ~2693=48, ~2677=29...(9) HD3 ARG 70 - QB PRO 75 poor 16 71 23 - 4.1-9.2 HD2 ARG 44 - QB PRO 75 far 0 99 0 - 8.6-14.7 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 7 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 + QG PRO 75 OK 44 83 55 97 2.1-7.9 ~2682=27, ~2592=27...(16) QD ARG 74 - QG PRO 75 far 17 97 18 - 4.9-7.0 HD2 ARG 44 - HG LEU 93 far 0 97 0 - 6.9-23.6 HD2 ARG 44 - QG PRO 75 far 0 100 0 - 7.4-14.9 HD3 PRO 75 - HG LEU 393 far 0 96 0 - 8.3-61.1 QD ARG 74 - HG LEU 393 far 0 92 0 - 9.7-39.7 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: H LEU 73 + HD3 PRO 75 OK 100 100 100 100 1.9-5.7 2707/1.8=86, 289/2704=75...(7) H ARG 108 - HD3 PRO 75 far 4 76 5 - 6.0-25.6 H ARG 108 - HD3 PRO 375 far 4 76 5 - 6.1-68.2 Violated in 8 structures by 0.19 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 1.9-3.4 2706/1.8=76, 4.8=63...(16) Violated in 0 structures by 0.00 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.96: H GLU 76 + HD3 PRO 75 OK 96 97 100 100 2.8-5.6 310/1.8=93, 292/2704=61...(10) Violated in 6 structures by 0.03 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 1.6-3.9 313=79, 2704/1.8=76...(15) Violated in 0 structures by 0.00 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.93: H LEU 73 + HD2 PRO 75 OK 93 100 95 98 2.6-6.3 2703/1.8=73, 289/2706=70...(8) H ARG 108 - HD2 PRO 375 far 4 76 5 - 4.4-67.9 H ARG 108 - HD2 PRO 75 far 4 76 5 - 4.4-27.0 Violated in 5 structures by 0.19 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 2 out of 3 assignments used, quality = 0.61: H ARG 78 + HA PRO 75 OK 48 83 70 83 2.5-6.7 296/3.6=46, 1738/2694=36...(6) H LEU 84 + HA PRO 75 OK 26 100 33 79 3.9-12.3 3025/3007=58...(3) H LEU 84 - HA PRO 375 far 5 100 5 - 5.3-63.1 Violated in 11 structures by 0.73 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 1 assignment used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 2.4-4.4 766/2.1=62, 3294/2.1=61...(12) H LEU 93 - QG PRO 375 far 0 100 0 - 8.6-42.2 H LEU 62 - HG LEU 93 far 0 85 0 - 8.8-12.8 H GLN 64 - QG PRO 75 far 0 99 0 - 9.6-16.0 H LEU 45 - QG PRO 75 far 0 71 0 - 10.0-17.0 Violated in 11 structures by 0.31 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QG PRO 75 OK 100 100 100 100 2.0-4.7 4.7=100 H GLU 76 - HG LEU 393 far 0 97 0 - 7.6-64.6 Violated in 1 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 5 out of 6 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 93 95 100 98 2.1-3.2 3.2=70, 3.2/424=31...(23) QD1 LEU 122 + HG13 ILE 100 OK 49 87 100 57 1.8-3.8 4013/1.8=18, 4005/424=12...(16) QQG VAL 104 + HG13 ILE 100 OK 39 92 70 61 1.6-4.8 2.6/3480=25...(11) QD2 LEU 122 + HG13 ILE 100 OK 25 85 65 45 1.8-6.1 4010/1.8=11, ~4013=10...(14) QD2 LEU 118 - HG13 ILE 100 far 3 63 5 - 3.3-9.0 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 15 99 15 - 3.2-6.5 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 6.8-12.5 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 6.4-9.3 QD1 LEU 65 - QD1 ILE 100 far 0 98 0 - 6.9-11.2 QD1 LEU 65 - QD1 ILE 400 far 0 98 0 - 7.6-06.9 Violated in 20 structures by 4.67 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 2 out of 7 assignments used, quality = 0.68: HB2 GLN 101 + QD1 ILE 100 OK 57 99 65 89 2.0-7.0 4.1/3489=25, 3474/2.1=24...(19) QB GLU 99 + QD1 ILE 100 OK 26 85 35 89 2.6-6.1 ~3477=27, ~2230=27...(15) HG3 GLN 101 - QD1 ILE 100 far 10 96 10 - 3.9-7.4 HB3 PRO 58 - QD1 ILE 100 poor 9 97 25 38 4.1-7.7 2173/3485=16...(5) QB GLN 105 - QD1 ILE 100 far 0 57 0 - 5.8-8.5 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 6.6-11.6 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 6.8-12.9 Violated in 15 structures by 0.59 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 6 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.6-3.5 2.3/2728=63, 2.3/2731=45...(32) HB VAL 119 + QD1 ILE 100 OK 40 73 73 76 1.7-5.8 3.0/2730=36, ~3953=32...(8) QB GLN 107 - QD1 ILE 100 far 0 100 0 - 5.1-10.9 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 6.5-15.4 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 7.3-10.6 HB2 LEU 89 - QD1 ILE 100 far 0 63 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.4-5.3 3.0/2728=82, 3395/2.1=66...(30) Violated in 2 structures by 0.07 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.6-3.9 1.8/2731=51, 2.3/2726=44...(34) QD ARG 103 - QD1 ILE 100 far 10 99 10 - 4.5-6.8 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 7.0-10.3 Violated in 7 structures by 0.11 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.95: QD ARG 123 + QD1 ILE 100 OK 95 100 100 95 2.1-3.8 4026=38, 2.5/631=34...(19) Violated in 0 structures by 0.00 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.86: HA VAL 119 + QD1 ILE 100 OK 86 92 100 93 1.8-4.9 ~3953=42, 3948/3472=40...(11) Violated in 4 structures by 0.05 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 1 out of 10 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.7-4.3 1.8/2728=80, 3375/2.1=51...(34) HA GLU 54 - QD1 ILE 100 far 16 92 18 - 4.6-13.2 HD3 PRO 58 - QD1 ILE 100 poor 13 100 23 58 4.4-7.6 2161/3486=29...(5) HD3 PRO 98 - QD1 ILE 100 poor 13 85 30 51 3.9-6.9 4.2/2727=32, 245/4.4=11...(6) HA VAL 104 - QD1 ILE 100 far 4 85 5 - 3.6-7.0 QA GLY 128 - QD1 ILE 100 far 2 78 3 - 4.9-15.2 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 6.5-10.1 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 6.8-32.8 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 7.4-12.9 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.9-13.0 Violated in 4 structures by 0.08 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.98: HA ILE 100 + QD1 ILE 100 OK 98 99 100 100 2.7-4.2 4.1=61, 424/2.1=60...(22) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 6.9-10.0 HA GLU 90 - QD1 ILE 100 far 0 85 0 - 9.4-13.2 Violated in 13 structures by 0.34 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.1-4.2 424=93, 2732/2.1=76...(24) Violated in 1 structures by 0.02 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.5-4.7 1005=97, 1011/1.8=90...(10) Violated in 2 structures by 0.01 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.0-3.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.8-4.5 1011=99, 1005/1.8=90...(9) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.40 A): 1 out of 9 assignments used, quality = 0.98: HG3 GLU 76 + HA GLU 76 OK 98 100 100 98 2.2-3.9 1.8/2744=69, 2747=63...(8) HG3 GLU 114 - HA GLU 76 far 4 87 5 - 4.7-25.4 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 5.3-27.5 HG3 GLU 85 - HA GLU 76 far 0 60 0 - 5.6-17.7 QB GLN 107 - HA GLU 76 far 0 97 0 - 7.4-26.5 HG2 GLU 41 - HA GLU 76 far 0 63 0 - 7.6-28.6 QB GLN 107 - HA GLU 376 far 0 97 0 - 7.7-53.5 HB2 LEU 89 - HA GLU 76 far 0 78 0 - 8.1-19.8 HG3 GLU 114 - HA GLU 376 far 0 87 0 - 9.4-69.9 Violated in 6 structures by 0.10 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 2.5-3.8 2748=88, 1.8/2743=75...(9) HG2 GLU 114 - HA GLU 76 far 5 100 5 - 3.6-24.1 QG GLN 105 - HA GLU 376 far 5 99 5 - 3.7-52.1 HG2 GLU 85 - HA GLU 76 far 0 100 0 - 6.2-17.0 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 6.2-15.3 QG GLN 105 - HA GLU 76 far 0 99 0 - 9.1-26.5 HG2 GLN 101 - HA GLU 376 far 0 85 0 - 9.2-63.4 HG2 GLU 114 - HA GLU 376 far 0 100 0 - 9.5-69.7 Violated in 12 structures by 0.13 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 10 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 GLU 114 - QB GLU 76 far 2 87 3 - 3.2-24.7 QB GLN 107 - QB GLU 76 far 0 97 0 - 5.0-25.4 QB GLN 107 - QB GLU 376 far 0 97 0 - 5.3-36.6 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 6.1-24.4 HG3 GLU 85 - QB GLU 76 far 0 60 0 - 6.7-17.2 HG3 GLU 114 - QB GLU 376 far 0 87 0 - 7.5-51.0 HG2 GLU 41 - QB GLU 76 far 0 63 0 - 7.9-25.2 HB2 LEU 89 - QB GLU 76 far 0 78 0 - 8.6-19.5 HB2 LEU 89 - QB GLU 376 far 0 78 0 - 9.4-48.4 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 9 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.4 2.5=100 QG GLN 105 - QB GLU 376 far 5 99 5 - 3.5-35.6 HG2 GLU 114 - QB GLU 76 far 2 100 3 - 2.6-23.5 HG2 GLU 81 - QB GLU 76 far 2 73 3 - 4.2-15.2 HG2 GLU 85 - QB GLU 76 far 0 100 0 - 6.1-16.1 QG GLN 105 - QB GLU 76 far 0 99 0 - 6.9-25.3 HG2 GLU 114 - QB GLU 376 far 0 100 0 - 7.6-50.8 HG2 GLN 101 - QB GLU 376 far 0 85 0 - 8.1-45.2 HG2 GLU 85 - QB GLU 376 far 0 100 0 - 9.8-51.3 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 8 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.2-3.9 2743=100, 2744/1.8=86...(8) HA LEU 118 - QG GLU 125 far 2 81 3 - 5.1-11.7 HA2 GLY 57 - QG GLU 125 far 0 76 0 - 6.4-16.9 HA ARG 103 - QG GLU 125 far 0 71 0 - 8.5-15.9 HA LEU 86 - HG3 GLU 376 far 0 99 0 - 9.1-67.9 HA ARG 103 - HG3 GLU 376 far 0 92 0 - 9.2-72.9 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 9.7-17.1 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 9.7-32.1 Violated in 0 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.5-3.8 2744=99, 2743/1.8=79...(9) HA ARG 103 - HG2 GLU 376 far 0 92 0 - 9.1-73.2 HA LEU 86 - HG2 GLU 76 far 0 99 0 - 10.0-20.5 Violated in 10 structures by 0.04 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 QG GLN 105 - HG3 GLU 376 far 0 99 0 - 5.5-53.7 HG2 GLU 114 - HG3 GLU 76 far 0 100 0 - 5.6-26.9 HG2 GLU 85 - HG3 GLU 76 far 0 100 0 - 6.3-19.4 QG GLN 105 - HG3 GLU 76 far 0 99 0 - 7.0-28.5 HG2 GLU 81 - HG3 GLU 76 far 0 73 0 - 7.0-18.1 HB2 PRO 58 - QG GLU 125 far 0 83 0 - 8.6-17.0 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 8 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 114 - HG2 GLU 76 far 0 87 0 - 5.5-28.1 QB GLN 107 - HG2 GLU 376 far 0 97 0 - 6.2-55.5 HG3 GLU 85 - HG2 GLU 76 far 0 60 0 - 7.0-20.2 QB GLN 107 - HG2 GLU 76 far 0 97 0 - 7.3-28.6 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 7.3-28.7 HG2 GLU 41 - HG2 GLU 76 far 0 63 0 - 7.9-29.7 HB2 LEU 89 - HG2 GLU 76 far 0 78 0 - 8.9-21.9 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 2 out of 16 assignments used, quality = 0.96: QG1 VAL 77 + HG3 GLU 76 OK 87 93 98 96 1.9-4.9 2779/1.8=79, 3146/2.5=36...(6) QG2 VAL 77 + HG3 GLU 76 OK 68 100 70 97 2.9-6.1 ~2779=49, 1731/2.5=47...(8) QD2 LEU 122 - QG GLU 125 far 5 60 8 - 4.1-9.3 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.8-9.9 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 6.3-16.4 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 6.4-11.8 QG1 VAL 88 - HG3 GLU 76 far 0 87 0 - 6.6-17.5 QD2 LEU 118 - HG3 GLU 76 far 0 68 0 - 6.7-25.5 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 6.8-10.4 QQG VAL 104 - QG GLU 125 far 0 68 0 - 7.1-10.3 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 7.3-10.6 QQG VAL 104 - HG3 GLU 76 far 0 89 0 - 7.5-23.2 QQG VAL 104 - HG3 GLU 376 far 0 89 0 - 8.0-25.4 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 8.9-39.2 QD2 LEU 118 - HG3 GLU 376 far 0 68 0 - 9.3-44.5 Violated in 16 structures by 0.22 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 10 assignments used, quality = 0.99: QG1 VAL 77 + HG2 GLU 76 OK 91 93 100 98 2.5-3.9 2779=79, 2753/1.8=40...(8) QG2 VAL 77 + HG2 GLU 76 OK 86 100 88 98 1.8-5.6 2.1/2779=66, 1731/2.5=46...(9) QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 5.9-16.2 QG1 VAL 88 - HG2 GLU 76 far 0 87 0 - 7.0-16.9 QD2 LEU 118 - HG2 GLU 76 far 0 68 0 - 7.5-25.5 QQG VAL 104 - HG2 GLU 376 far 0 89 0 - 8.0-25.7 QQG VAL 104 - HG2 GLU 76 far 0 89 0 - 8.6-22.8 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 8.8-40.3 QD2 LEU 118 - HG2 GLU 376 far 0 68 0 - 9.2-44.6 Violated in 1 structures by 0.02 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 2.2-4.6 1015/1.8=90, 3.5/2743=79...(6) H ARG 123 - QG GLU 125 far 9 62 15 - 5.5-8.0 H ALA 117 - QG GLU 125 far 0 54 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 1.6-4.0 4.0=100 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 1 assignment used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 2.9-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 2.3-4.0 1024=100, 1738/2.1=70...(7) H ARG 108 - HB VAL 377 far 5 97 5 - 4.4-76.0 H LEU 84 - HB VAL 77 far 2 83 3 - 4.9-17.0 H ARG 108 - HB VAL 77 far 0 97 0 - 7.9-31.8 Violated in 2 structures by 0.01 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 12 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.6-6.2 142/2.1=85, 147/2262=84...(15) HE22 GLN 107 - QG1 VAL 377 far 2 83 3 - 6.4-45.6 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.7-9.6 H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.7-10.2 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.9-19.4 H PHE 50 - QG1 VAL 388 far 0 70 0 - 7.9-23.9 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 8.4-11.2 QD PHE 92 - QG1 VAL 77 far 0 100 0 - 8.7-19.2 QD PHE 92 - QG1 VAL 388 far 0 100 0 - 9.3-16.7 QD PHE 92 - QG1 VAL 377 far 0 100 0 - 9.3-22.7 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 9.6-30.3 HE22 GLN 107 - QG1 VAL 77 far 0 83 0 - 9.8-27.9 Violated in 5 structures by 0.17 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.65: QD PHE 47 + QG1 VAL 88 OK 65 84 78 100 5.1-15.4 3165/2.1=87, ~316=62...(11) QD PHE 47 - QG1 VAL 388 far 4 84 5 - 4.3-12.5 Violated in 20 structures by 1.65 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 14 assignments used, quality = 0.97: QE PHE 47 + QG1 VAL 88 OK 94 99 95 100 3.5-14.6 316/2.1=86, 95/3.2=70...(20) H GLU 67 + QG1 VAL 88 OK 48 93 53 100 4.2-12.7 952/3147=70, 3.5/2430=64...(12) QE PHE 47 - QG1 VAL 388 far 5 99 5 - 3.0-14.1 H GLU 67 - QG1 VAL 388 far 5 93 5 - 4.6-28.3 H TRP 72 - QG1 VAL 77 far 3 63 5 - 5.7-14.0 HH2 TRP 72 - QG1 VAL 88 far 2 73 3 - 6.0-19.2 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 6.2-18.0 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 6.6-15.0 H TRP 72 - QG1 VAL 88 far 0 62 0 - 7.4-17.2 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 7.4-14.4 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 7.7-30.7 H TRP 72 - QG1 VAL 388 far 0 62 0 - 8.2-28.0 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 8.5-29.6 QE PHE 47 - QG1 VAL 77 far 0 100 0 - 9.6-14.8 Violated in 4 structures by 0.44 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 1.8-3.6 3.9=91, 1737/2.1=84...(13) H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.0-8.1 H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.2-12.0 H VAL 77 - QG1 VAL 88 far 0 96 0 - 6.4-14.1 H ALA 61 - QG1 VAL 388 far 0 100 0 - 8.2-27.7 H GLY 94 - QG1 VAL 377 far 0 89 0 - 9.6-37.4 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 2 out of 13 assignments used, quality = 0.91: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.1-4.3 1738/2.1=82, 4.3=75...(12) H LEU 84 + QG1 VAL 88 OK 29 100 40 73 3.9-7.1 3013/2998=39...(5) H ARG 108 - QG1 VAL 377 far 9 63 15 - 2.1-47.0 H LEU 84 - QG1 VAL 77 far 2 100 3 - 5.2-14.6 H ARG 108 - QG1 VAL 77 far 0 63 0 - 5.7-27.3 H GLY 106 - QG1 VAL 377 far 0 78 0 - 7.1-45.7 H ARG 78 - QG1 VAL 88 far 0 86 0 - 7.2-13.2 H ARG 108 - QG1 VAL 88 far 0 62 0 - 8.2-13.5 H LEU 84 - QG1 VAL 377 far 0 100 0 - 8.3-41.6 H LEU 84 - QG1 VAL 388 far 0 100 0 - 8.6-33.6 H ARG 78 - QG1 VAL 388 far 0 86 0 - 9.0-37.6 H CYS 49 - QG1 VAL 88 far 0 88 0 - 9.0-21.1 H CYS 49 - QG1 VAL 388 far 0 88 0 - 9.1-23.0 Violated in 14 structures by 0.11 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 12 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 99 1.5-3.4 4.2=89, 3159/2.1=62...(10) H SER 79 - QG1 VAL 77 far 12 99 13 - 2.2-7.5 H LEU 68 - QG1 VAL 388 far 4 82 5 - 5.0-27.1 H LEU 68 - QG1 VAL 88 far 4 82 5 - 5.0-14.9 H ALA 116 - QG1 VAL 88 far 0 65 0 - 5.7-7.7 H LEU 89 - QG1 VAL 77 far 0 71 0 - 6.0-16.6 H LEU 89 - QG1 VAL 388 far 0 70 0 - 7.5-33.1 H ALA 116 - QG1 VAL 388 far 0 65 0 - 7.9-34.7 H ALA 116 - QG1 VAL 77 far 0 65 0 - 8.0-21.9 H SER 79 - QG1 VAL 88 far 0 98 0 - 8.2-13.7 H LEU 89 - QG1 VAL 377 far 0 71 0 - 8.7-40.3 H SER 79 - QG1 VAL 388 far 0 98 0 - 9.4-39.1 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 3 assignments used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 2.2-5.9 1036=94, 1035/1729=89...(7) H LEU 89 - QG2 VAL 377 far 2 71 3 - 6.9-40.4 H LEU 89 - QG2 VAL 77 far 0 71 0 - 7.7-14.5 Violated in 10 structures by 0.11 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.92: H ARG 66 + QG1 VAL 88 OK 92 97 95 100 1.9-12.4 945=92, 944/2.1=73...(19) H ARG 66 - QG1 VAL 388 far 5 97 5 - 2.5-29.6 Violated in 8 structures by 0.60 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 1.6-3.8 3161/2.1=77, 4.1=75...(17) H VAL 88 - QG1 VAL 77 far 0 97 0 - 7.3-16.1 H VAL 88 - QG1 VAL 388 far 0 97 0 - 9.2-31.3 Violated in 11 structures by 0.02 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.1-5.1 1169=76, 413/1159=66...(10) H PHE 92 - QG1 VAL 77 far 0 100 0 - 9.9-19.5 Violated in 3 structures by 0.04 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 3.0-5.3 1741/2.1=87, 294/3.9=78...(10) H GLU 76 - QG1 VAL 88 far 2 100 3 - 5.9-15.3 H GLU 76 - QG1 VAL 388 far 0 100 0 - 9.9-35.7 Violated in 10 structures by 0.18 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.3-3.6 3.6=100 H LEU 84 - HA VAL 77 far 2 100 3 - 4.3-15.9 H ARG 108 - HA VAL 377 far 0 63 0 - 5.7-74.2 H ARG 108 - HA VAL 77 far 0 63 0 - 8.7-31.6 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 2.3-3.9 1016=95, 1737/2.1=85...(10) Violated in 2 structures by 0.01 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 1 out of 13 assignments used, quality = 0.87: HG2 ARG 78 + HB VAL 77 OK 87 90 100 96 2.0-4.9 3.0/2776=46...(10) HB2 ARG 108 - HB VAL 377 far 8 81 10 - 3.5-77.5 HB3 ARG 74 - HB VAL 77 far 7 95 8 - 4.2-12.8 QE MET 83 - HB VAL 77 far 2 97 3 - 4.4-15.9 HB2 LEU 86 - HB VAL 77 far 2 83 3 - 4.1-17.5 HG LEU 86 - HB VAL 77 far 0 81 0 - 5.3-18.8 QB LEU 84 - HB VAL 77 far 0 60 0 - 5.3-17.2 QE MET 83 - HB VAL 377 far 0 97 0 - 6.0-39.8 HB2 ARG 108 - HB VAL 77 far 0 81 0 - 6.0-31.5 HB2 LEU 86 - HB VAL 377 far 0 83 0 - 8.4-69.1 HB3 GLU 41 - HB VAL 77 far 0 97 0 - 9.4-29.2 HG LEU 87 - HB VAL 77 far 0 73 0 - 9.5-22.0 QB LEU 84 - HB VAL 377 far 0 60 0 - 9.8-50.0 Violated in 6 structures by 0.27 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.82: HB3 ARG 78 + HB VAL 77 OK 82 100 83 100 3.9-6.1 1729/2.1=89, 3.0/2775=71...(8) QG ARG 108 - HB VAL 377 poor 20 100 20 - 2.8-57.1 QG ARG 108 - HB VAL 77 far 10 100 10 - 3.5-28.2 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 6.8-13.7 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 7.9-12.7 Violated in 18 structures by 0.93 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 - QG2 VAL 77 far 0 60 0 - 7.5-14.2 HB VAL 88 - QG2 VAL 377 far 0 60 0 - 8.2-39.1 HB2 LEU 87 - QG2 VAL 77 far 0 71 0 - 8.4-17.2 HB2 LEU 87 - QG2 VAL 377 far 0 71 0 - 9.6-37.4 Violated in 20 structures by 6.00 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 15 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 77 far 0 96 0 - 4.3-20.0 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 4.6-8.3 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 4.8-10.2 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 4.9-15.0 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 5.1-8.9 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 5.4-33.4 HG3 GLU 81 - QG1 VAL 388 far 0 98 0 - 5.5-37.7 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 5.9-14.4 HB VAL 77 - QG1 VAL 88 far 0 80 0 - 7.2-16.3 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 7.2-42.0 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 7.9-22.4 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.6-11.5 HB VAL 77 - QG1 VAL 388 far 0 80 0 - 8.8-38.5 HB2 MET 83 - QG1 VAL 388 far 0 98 0 - 9.9-33.9 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 1 out of 15 assignments used, quality = 0.77: HG2 GLU 76 + QG1 VAL 77 OK 77 85 100 90 2.5-3.9 2.5/3146=32, 1.8/2753=29...(9) HG2 GLU 85 - QG1 VAL 88 poor 17 77 23 - 3.0-6.8 HG2 GLU 114 - QG1 VAL 77 far 8 78 10 - 3.5-22.1 HG2 GLU 85 - QG1 VAL 77 far 4 78 5 - 1.8-16.0 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 4.8-37.0 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 5.9-15.2 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 5.9-8.6 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 6.4-37.7 HG2 GLU 85 - QG1 VAL 377 far 0 78 0 - 6.8-43.6 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 6.9-26.0 HG2 GLU 76 - QG1 VAL 88 far 0 84 0 - 7.0-16.9 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.2-10.8 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.1-13.2 HG2 GLU 114 - QG1 VAL 377 far 0 78 0 - 8.8-44.8 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.5-13.2 Violated in 13 structures by 0.16 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.85: HG2 MET 83 + HB2 ARG 78 OK 85 97 88 100 2.2-10.5 2946/1.8=81, 1022/4.1=62...(9) HG2 MET 83 - HB2 ARG 378 far 7 97 8 - 3.7-68.8 HD3 ARG 44 - HB2 ARG 78 far 0 100 0 - 7.7-21.3 Violated in 3 structures by 0.72 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 5 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 1.9-4.0 4.0=100 QB PRO 40 - HB3 ARG 78 far 2 68 3 - 6.6-23.3 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 7.0-17.7 HD3 ARG 78 - HB3 ARG 378 far 0 97 0 - 7.2-71.4 HA ARG 44 - HB3 ARG 78 far 0 60 0 - 9.9-23.2 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 10 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB3 ARG 78 far 4 34 13 - 3.5-12.3 HG LEU 89 - HB3 ARG 378 far 2 68 3 - 4.7-67.7 HB3 ARG 108 - HB3 ARG 378 far 0 100 0 - 6.7-74.8 QB GLN 91 - HB3 ARG 378 far 0 81 0 - 8.5-42.2 HB3 ARG 108 - HB3 ARG 78 far 0 100 0 - 8.6-25.4 HB2 ARG 78 - HB3 ARG 378 far 0 100 0 - 8.6-72.3 HB3 LEU 87 - HB3 ARG 378 far 0 90 0 - 9.0-60.3 HG LEU 89 - HB3 ARG 78 far 0 68 0 - 9.2-19.5 HB3 LEU 87 - HB3 ARG 78 far 0 90 0 - 9.5-18.2 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 - HB3 ARG 378 far 3 60 5 - 5.9-63.1 HB VAL 88 - HB3 ARG 78 far 0 60 0 - 7.8-16.4 HB2 LEU 87 - HB3 ARG 378 far 0 71 0 - 8.3-60.9 HB2 LEU 87 - HB3 ARG 78 far 0 71 0 - 8.9-17.2 Violated in 20 structures by 4.75 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.2-4.0 4.0=100 HE2 LYS 80 + HB3 ARG 78 OK 21 78 43 62 4.0-9.1 1067/1077=28...(7) HD2 ARG 78 - HB3 ARG 378 far 0 100 0 - 7.9-70.6 HE2 LYS 80 - HB3 ARG 378 far 0 78 0 - 8.1-71.7 HB3 PHE 92 - HB3 ARG 378 far 0 99 0 - 9.9-60.9 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 2.2-3.0 3.0=100 HA ARG 78 - HB3 ARG 378 far 0 99 0 - 9.1-70.2 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 10 assignments used, quality = 0.97: QG2 VAL 77 + HG3 ARG 78 OK 93 97 95 100 2.0-5.8 1730/1.8=96, 1729/3.0=75...(13) QG1 VAL 77 + HG3 ARG 78 OK 57 99 58 100 4.7-6.7 ~1730=69, ~2775=59...(13) QD2 LEU 86 - HG3 ARG 78 far 17 99 18 - 3.7-14.7 ?HB3 LEU 73 - HG3 ARG 78 far 7 100 8 - 4.3-12.8 QD2 LEU 86 - HG3 ARG 378 far 7 99 8 - 4.7-39.6 QG1 VAL 88 - HG3 ARG 378 far 0 97 0 - 6.3-36.5 QQG VAL 104 - HG3 ARG 378 far 0 73 0 - 6.4-23.8 QG1 VAL 88 - HG3 ARG 78 far 0 97 0 - 6.6-14.8 QD2 LEU 118 - HG3 ARG 378 far 0 85 0 - 9.4-42.8 QQG VAL 104 - HG3 ARG 78 far 0 73 0 - 9.8-21.1 Violated in 2 structures by 0.06 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.6-3.9 3.8=100 HA ARG 78 - HG3 ARG 378 far 0 99 0 - 8.7-70.2 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 40 - HG3 ARG 78 far 0 71 0 - 7.0-28.0 Violated in 20 structures by 11.45 A. Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.3-3.6 3.8=100 HA ARG 78 - HG2 ARG 378 far 0 89 0 - 9.7-71.7 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 2 assignments used, quality = 0.00: HA HIS 51 - HB3 GLU 53 far 0 58 0 - 6.3-7.0 HA PRO 97 - HB3 GLU 53 far 0 56 0 - 8.1-23.3 Violated in 20 structures by 2.15 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 14 assignments used, quality = 0.90: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 78 far 17 97 18 - 3.4-12.5 QE MET 83 - HG3 ARG 378 far 5 97 5 - 3.4-37.7 HG LEU 86 - HG3 ARG 78 far 2 81 3 - 3.7-18.5 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 4.9-14.3 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 5.0-19.9 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 6.5-14.6 HB2 LEU 86 - HG3 ARG 378 far 0 83 0 - 6.9-66.5 QB LEU 84 - HG3 ARG 378 far 0 60 0 - 6.9-47.8 HB2 ARG 108 - HG3 ARG 378 far 0 81 0 - 7.5-75.1 HB2 ARG 108 - HG3 ARG 78 far 0 81 0 - 7.7-29.8 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 8.0-19.9 HG LEU 86 - HG3 ARG 378 far 0 81 0 - 8.0-65.2 HB3 GLU 41 - HG3 ARG 78 far 0 97 0 - 10.0-31.4 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 3.2-6.1 2775/1.8=100, ~1730=91...(11) Violated in 4 structures by 0.15 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 HB3 TRP 72 - HG3 ARG 78 far 2 100 3 - 5.9-18.0 QB PRO 40 - HG3 ARG 78 far 2 68 3 - 5.6-24.6 HA ARG 44 - HG3 ARG 78 far 0 60 0 - 8.5-24.0 HD3 ARG 78 - HG3 ARG 378 far 0 97 0 - 9.2-71.4 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 5.6-11.7 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 7.5-71.7 HD2 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.2-71.7 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 7 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 6.0-17.3 QB TYR 52 - HD3 ARG 66 far 0 70 0 - 7.5-12.7 HB2 ASP 120 - HD2 ARG 66 far 0 43 0 - 8.0-16.7 QB TYR 52 - HD2 ARG 66 far 0 67 0 - 8.3-12.8 HB2 ASP 120 - HD3 ARG 66 far 0 45 0 - 8.9-16.4 HD3 ARG 78 - HD2 ARG 378 far 0 99 0 - 9.2-71.7 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 15 assignments used, quality = 0.94: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD3 ARG 78 OK 33 97 38 92 3.2-11.9 1642/1.8=70...(11) HB2 LEU 86 - HD3 ARG 78 far 8 83 10 - 4.2-18.6 HG LEU 86 - HD3 ARG 78 far 8 81 10 - 2.9-18.5 QE MET 83 - HD3 ARG 378 far 5 97 5 - 4.0-38.6 HB3 ARG 74 - HD3 ARG 78 far 2 95 3 - 4.5-12.7 HG LEU 86 - HD3 ARG 378 far 2 81 3 - 5.2-66.4 QB LEU 84 - HD3 ARG 78 far 2 60 3 - 4.6-14.0 HB2 LEU 86 - HD3 ARG 378 far 0 83 0 - 5.4-67.6 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 6.0-19.5 HB2 ARG 108 - HD3 ARG 78 far 0 81 0 - 7.2-28.0 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 7.8-48.9 HB2 ARG 108 - HD3 ARG 378 far 0 81 0 - 8.0-76.3 HG LEU 87 - HD3 ARG 378 far 0 73 0 - 9.5-62.4 HG2 ARG 78 - HD3 ARG 378 far 0 90 0 - 9.8-73.0 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 10 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.0-3.6 4.0=94, 2807/1.8=80...(10) ?HB3 LEU 73 - HD3 ARG 78 far 2 34 5 - 4.3-13.1 HG LEU 89 - HD3 ARG 378 far 0 68 0 - 6.3-68.7 HB3 ARG 108 - HD3 ARG 78 far 0 100 0 - 6.9-26.6 HB2 ARG 78 - HD3 ARG 378 far 0 100 0 - 7.4-72.1 HG LEU 89 - HD3 ARG 78 far 0 68 0 - 7.4-20.0 HB3 ARG 108 - HD3 ARG 378 far 0 100 0 - 7.7-75.9 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 8.0-20.3 QB GLN 91 - HD3 ARG 378 far 0 81 0 - 8.1-43.1 HB3 LEU 87 - HD3 ARG 378 far 0 90 0 - 8.7-61.4 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 6 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 78 far 3 66 5 - 4.3-13.1 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 8.3-11.3 HB3 LYS 80 - HD3 ARG 378 far 0 85 0 - 8.6-71.3 HG3 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.2-71.4 HB2 ARG 44 - HD3 ARG 78 far 0 76 0 - 9.8-24.4 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.9-4.0 4.0=98, 1.8/2798=77...(11) ?HB3 LEU 73 - HD3 ARG 78 far 3 58 5 - 4.3-13.1 QG ARG 108 - HD3 ARG 78 far 2 100 3 - 4.3-24.9 QG ARG 108 - HD3 ARG 378 far 0 100 0 - 6.2-55.9 HB3 ARG 78 - HD3 ARG 378 far 0 100 0 - 7.2-71.4 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 7.6-12.7 Violated in 1 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.36: QD1 LEU 86 + HD3 ARG 78 OK 36 98 38 98 2.6-16.5 3059=81, 2809/1.8=76...(5) ?HB3 LEU 73 - HD3 ARG 78 far 7 91 8 - 4.3-13.1 QD1 LEU 86 - HD3 ARG 378 far 5 98 5 - 4.5-38.6 Violated in 17 structures by 4.17 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 3 out of 8 assignments used, quality = 0.99: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 3.0-6.0 1730/3.0=91, 1729/4.0=72...(11) QD2 LEU 86 + HD3 ARG 78 OK 33 99 35 96 2.3-14.9 2.1/2801=84, ~2809=61 QG1 VAL 77 + HD3 ARG 78 OK 27 99 28 99 5.0-7.7 ~1730=61, ~2775=54...(10) ?HB3 LEU 73 - HD3 ARG 78 far 15 100 15 - 4.3-13.1 QD2 LEU 86 - HD3 ARG 378 far 10 99 10 - 2.5-40.3 QG1 VAL 88 - HD3 ARG 78 far 0 97 0 - 7.3-15.2 QG1 VAL 88 - HD3 ARG 378 far 0 97 0 - 7.3-37.5 QQG VAL 104 - HD3 ARG 378 far 0 73 0 - 8.0-24.7 Violated in 3 structures by 0.08 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 33 assignments used, quality = 0.90: HG3 MET 83 + HD2 ARG 78 OK 68 99 70 98 2.4-11.8 3.4/1642=73...(8) QB GLU 67 + HD3 ARG 66 OK 46 48 98 98 2.5-6.4 ~949=49, ~2436=42...(10) QB GLU 67 + HD2 ARG 66 OK 42 46 95 97 2.8-6.5 ~2434=42, ~952=40...(10) QB GLU 85 - HD2 ARG 78 poor 16 81 20 - 2.3-13.0 QB GLU 85 - HD2 ARG 378 far 8 81 10 - 2.9-52.3 QG GLU 90 - HD2 ARG 378 far 5 100 5 - 4.7-48.0 HG3 MET 83 - HD2 ARG 378 far 5 99 5 - 4.3-67.1 HB3 GLN 64 - HD3 ARG 66 far 2 70 3 - 5.8-10.0 QB GLU 114 - HD3 ARG 366 far 2 34 5 - 3.1-47.3 HB3 GLN 64 - HD2 ARG 66 far 2 68 3 - 5.9-9.3 QB GLU 114 - HD3 ARG 66 far 2 34 5 - 4.4-12.3 QB GLU 114 - HD2 ARG 366 far 2 32 5 - 1.8-45.9 QB GLU 114 - HD2 ARG 66 far 2 32 5 - 4.6-11.7 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 6.6-10.8 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 6.9-10.6 HG3 MET 83 - HD3 ARG 66 far 0 69 0 - 7.0-15.9 HB2 LEU 118 - HD2 ARG 66 far 0 44 0 - 7.2-18.5 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 7.6-11.4 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 7.6-11.9 HG3 MET 83 - HD2 ARG 66 far 0 66 0 - 7.7-15.8 QB GLU 114 - HD2 ARG 378 far 0 57 0 - 7.8-53.9 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 7.8-12.0 QB GLU 85 - HD2 ARG 366 far 0 48 0 - 7.9-44.1 QG GLU 90 - HD2 ARG 78 far 0 100 0 - 7.9-19.6 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 8.0-16.7 QB GLU 114 - HD2 ARG 78 far 0 57 0 - 8.2-20.0 QB GLU 85 - HD3 ARG 366 far 0 50 0 - 8.3-45.6 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 8.5-11.8 HB2 LEU 118 - HD3 ARG 66 far 0 46 0 - 8.5-19.3 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 8.8-12.4 HG3 MET 83 - HD2 ARG 366 far 0 66 0 - 9.2-58.1 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.4-12.4 HB2 LEU 118 - HD2 ARG 366 far 0 44 0 - 10.0-64.7 Violated in 1 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 1 out of 31 assignments used, quality = 0.90: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 - HD2 ARG 78 poor 20 97 23 91 3.5-11.8 1642=68, 1645/4.0=30...(10) QB LEU 84 - HD2 ARG 66 poor 10 34 30 - 3.7-12.7 HB2 LEU 86 - HD2 ARG 78 far 6 83 8 - 4.4-17.7 HG LEU 86 - HD2 ARG 78 far 6 81 8 - 2.9-19.1 HB3 ARG 74 - HD2 ARG 78 far 5 95 5 - 4.3-12.5 QB LEU 84 - HD3 ARG 66 far 4 35 10 - 5.0-12.3 QB LEU 84 - HD2 ARG 78 far 2 60 3 - 4.5-13.7 QB LEU 84 - HD2 ARG 366 far 1 34 3 - 4.9-41.0 QE MET 83 - HD2 ARG 378 far 0 97 0 - 5.1-39.9 QE MET 83 - HD2 ARG 66 far 0 62 0 - 5.2-12.4 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 5.5-18.8 HB2 LEU 86 - HD2 ARG 378 far 0 83 0 - 5.6-68.8 HG LEU 86 - HD2 ARG 378 far 0 81 0 - 6.0-66.0 QB LEU 84 - HD3 ARG 366 far 0 35 0 - 6.1-42.3 QE MET 83 - HD3 ARG 66 far 0 65 0 - 6.1-13.5 QE MET 83 - HD3 ARG 366 far 0 65 0 - 6.6-32.5 QE MET 83 - HD2 ARG 366 far 0 62 0 - 6.7-31.1 HB2 ARG 108 - HD2 ARG 378 far 0 81 0 - 7.7-77.0 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 7.7-48.5 HB2 ARG 108 - HD2 ARG 66 far 0 48 0 - 8.1-20.4 HB2 ARG 108 - HD2 ARG 78 far 0 81 0 - 8.2-28.6 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 8.5-15.1 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 8.6-15.9 HG LEU 87 - HD2 ARG 378 far 0 73 0 - 8.9-63.1 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 9.1-18.7 HB2 ARG 108 - HD3 ARG 66 far 0 50 0 - 9.2-21.1 HB2 ARG 108 - HD3 ARG 366 far 0 50 0 - 9.2-70.0 HB3 GLU 41 - HD2 ARG 78 far 0 97 0 - 9.6-29.5 HB2 ARG 108 - HD2 ARG 366 far 0 48 0 - 9.7-68.4 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 9.7-18.4 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 14 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 78 far 3 66 5 - 3.7-13.2 HB3 LYS 80 - HD2 ARG 66 far 3 51 5 - 5.2-17.6 HB3 LYS 80 - HD3 ARG 66 far 1 53 3 - 5.3-18.8 HB3 LEU 118 - HD2 ARG 66 far 0 60 0 - 7.6-17.8 HB3 LEU 118 - HD3 ARG 66 far 0 62 0 - 8.7-18.5 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 8.8-11.7 HB2 ARG 44 - HD2 ARG 78 far 0 76 0 - 8.9-23.7 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 9.4-62.1 HB3 LYS 80 - HD2 ARG 378 far 0 85 0 - 9.5-71.5 HG3 ARG 78 - HD2 ARG 378 far 0 100 0 - 9.6-70.6 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 9.8-63.8 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 22 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-4.0 4.0=75, 1.8/2807=71...(13) QB ALA 63 - HD3 ARG 66 poor 19 57 63 53 3.0-5.7 ~2422=26, ~2418=16...(6) QB ALA 63 - HD2 ARG 66 poor 14 54 50 51 3.2-6.1 ~2421=22, ~2418=16...(5) HG3 ARG 70 - HD2 ARG 66 far 5 67 8 - 4.1-9.3 QB ALA 117 - HD3 ARG 66 far 3 66 5 - 2.7-13.0 QB ALA 117 - HD2 ARG 66 far 3 63 5 - 1.8-12.7 HG3 ARG 70 - HD3 ARG 66 far 2 70 3 - 4.9-10.2 ?HB3 LEU 73 - HD2 ARG 78 far 1 58 3 - 3.7-13.2 QG ARG 108 - HD2 ARG 78 far 0 100 0 - 5.3-25.4 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 5.6-36.4 QG ARG 108 - HD2 ARG 378 far 0 100 0 - 5.8-57.3 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 5.8-37.8 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 6.2-10.4 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 7.0-10.6 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 7.8-12.7 QG ARG 108 - HD2 ARG 366 far 0 67 0 - 7.9-48.8 HB3 ARG 78 - HD2 ARG 378 far 0 100 0 - 7.9-70.6 QG ARG 108 - HD3 ARG 366 far 0 70 0 - 8.3-50.2 QG ARG 108 - HD2 ARG 66 far 0 67 0 - 8.7-18.0 QG ARG 108 - HD3 ARG 66 far 0 70 0 - 9.6-19.3 Violated in 9 structures by 0.07 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 23 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.1-3.8 4.0=81, 2816/3.0=72...(10) HG LEU 89 - HD2 ARG 378 far 2 68 3 - 4.8-69.7 HG LEU 89 - HD2 ARG 78 far 0 68 0 - 6.1-20.8 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 6.5-13.9 QB GLN 91 - HD2 ARG 378 far 0 81 0 - 6.9-43.9 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 7.1-12.9 HB3 ARG 108 - HD2 ARG 378 far 0 100 0 - 7.2-77.3 HB3 ARG 108 - HD2 ARG 66 far 0 67 0 - 7.6-20.3 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 7.7-19.7 HB3 LEU 87 - HD2 ARG 378 far 0 90 0 - 7.8-62.6 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 7.9-14.3 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 8.0-37.3 HB2 ARG 78 - HD2 ARG 378 far 0 100 0 - 8.0-71.3 HB3 ARG 108 - HD2 ARG 78 far 0 100 0 - 8.1-27.2 QB GLN 91 - HD2 ARG 366 far 0 48 0 - 8.4-35.9 HB3 ARG 108 - HD3 ARG 66 far 0 70 0 - 8.4-20.4 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 9.0-14.3 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 9.1-18.6 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 9.2-60.7 HB3 ARG 108 - HD2 ARG 366 far 0 67 0 - 9.3-68.0 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 9.7-62.4 QB GLN 91 - HD2 ARG 78 far 0 81 0 - 10.0-19.8 Violated in 1 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 4 out of 31 assignments used, quality = 1.00: QG2 VAL 77 + HD2 ARG 78 OK 97 97 100 100 2.6-5.1 1730/3.0=86, 1729/4.0=64...(11) QG1 VAL 77 + HD2 ARG 78 OK 54 99 55 98 4.4-7.2 ~1730=53, ~2775=46...(10) QG1 VAL 88 + HD3 ARG 66 OK 48 65 75 100 3.4-9.0 3147/3.3=77, 2412/2.5=63...(10) QG1 VAL 88 + HD2 ARG 66 OK 45 62 73 100 3.3-9.6 3147/3.3=77, 2412/2.5=63...(13) QD2 LEU 86 - HD2 ARG 78 poor 20 99 20 - 2.2-14.9 ?HB3 LEU 73 - HD2 ARG 78 far 15 100 15 - 3.7-13.2 QG1 VAL 88 - HD3 ARG 366 far 3 65 5 - 3.9-32.0 QG1 VAL 88 - HD2 ARG 366 far 3 62 5 - 4.1-30.6 QD2 LEU 118 - HD3 ARG 66 far 3 53 5 - 4.7-14.9 QD2 LEU 118 - HD2 ARG 66 far 3 51 5 - 3.7-14.1 QD2 LEU 86 - HD2 ARG 378 far 2 99 3 - 3.0-39.6 QG1 VAL 88 - HD2 ARG 378 far 2 97 3 - 5.8-37.8 QD2 LEU 118 - HD2 ARG 366 far 1 51 3 - 5.9-37.6 QG1 VAL 88 - HD2 ARG 78 far 0 97 0 - 6.7-15.4 QQG VAL 104 - HD2 ARG 66 far 0 43 0 - 6.8-12.7 QD2 LEU 118 - HD3 ARG 366 far 0 53 0 - 7.0-38.9 QQG VAL 104 - HD3 ARG 66 far 0 45 0 - 7.2-13.1 QQG VAL 104 - HD2 ARG 378 far 0 73 0 - 7.3-25.2 QQG VAL 104 - HD2 ARG 366 far 0 43 0 - 8.0-19.2 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 8.0-13.3 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 8.0-13.7 QG2 VAL 77 - HD3 ARG 66 far 0 66 0 - 8.7-15.2 QQG VAL 104 - HD3 ARG 366 far 0 45 0 - 9.0-20.4 QG1 VAL 77 - HD2 ARG 66 far 0 66 0 - 9.0-16.5 QD2 LEU 86 - HD3 ARG 366 far 0 69 0 - 9.2-33.6 QG1 VAL 77 - HD3 ARG 66 far 0 68 0 - 9.2-17.0 QG2 VAL 77 - HD2 ARG 66 far 0 63 0 - 9.3-14.6 QD1 LEU 122 - HD2 ARG 66 far 0 37 0 - 9.5-16.9 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 9.7-32.4 Violated in 1 structures by 0.03 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.27: QD1 LEU 86 + HD2 ARG 78 OK 27 98 30 92 2.6-16.8 3059/1.8=87...(4) ?HB3 LEU 73 - HD2 ARG 78 far 14 91 15 - 3.7-13.2 QD1 LEU 86 - HD2 ARG 378 far 5 98 5 - 5.0-39.4 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 9.6-15.0 Violated in 17 structures by 4.56 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 1 out of 4 assignments used, quality = 0.47: HA MET 83 + HD3 ARG 78 OK 47 89 60 88 2.1-13.7 3062/2801=73, ~1067=31...(6) HA MET 83 - HD3 ARG 378 far 7 89 8 - 4.3-69.7 HD2 PRO 109 - HD3 ARG 378 far 0 87 0 - 7.6-71.6 HD2 PRO 109 - HD3 ARG 78 far 0 87 0 - 8.5-25.2 Violated in 12 structures by 2.03 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 9 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-2.9 3.0=100 QG ARG 108 - HG2 ARG 378 far 5 100 5 - 4.1-56.2 QG ARG 108 - HG2 ARG 78 far 0 100 0 - 6.1-25.7 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 7.8-12.5 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 8.9-11.6 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 9.1-21.0 HB3 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.7-72.5 HB2 LEU 96 - HB3 GLU 353 far 0 71 0 - 9.8-51.8 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 8 assignments used, quality = 0.98: HB2 ARG 78 + HG2 ARG 78 OK 98 100 100 98 2.5-3.0 3.0=83, 3.0/272=34...(10) HG LEU 89 - HG2 ARG 378 far 0 68 0 - 5.9-69.1 HB3 ARG 108 - HG2 ARG 378 far 0 100 0 - 6.0-76.2 HG LEU 89 - HG2 ARG 78 far 0 68 0 - 6.9-20.5 HB3 ARG 108 - HG2 ARG 78 far 0 100 0 - 8.5-27.4 QB GLN 91 - HG2 ARG 378 far 0 81 0 - 9.4-43.5 HB2 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.6-73.2 Violated in 15 structures by 0.12 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 14 assignments used, quality = 1.00: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 1.7-4.4 1730=83, 2.1/2775=70...(14) QG1 VAL 77 + HG2 ARG 78 OK 91 99 93 100 3.4-5.5 2.1/1730=78, 2.1/2775=70...(13) QD2 LEU 86 - HG2 ARG 78 far 15 99 15 - 4.0-13.9 ?HB3 LEU 73 - HG2 ARG 78 far 5 100 5 - 5.2-11.5 QD2 LEU 86 - HG2 ARG 378 far 2 99 3 - 4.5-40.9 QQG VAL 104 - HG2 ARG 378 far 0 73 0 - 7.1-25.0 QG1 VAL 88 - HG2 ARG 378 far 0 97 0 - 7.7-37.8 QG1 VAL 88 - HG2 ARG 78 far 0 97 0 - 7.8-14.9 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 8.4-14.7 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 8.6-29.9 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 9.1-16.4 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 9.1-20.6 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 9.3-53.4 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 9.7-32.6 Violated in 1 structures by 0.00 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.99: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB TYR 52 + HB3 GLU 53 OK 44 54 95 85 5.5-6.1 ~2084=46, ~2088=45...(5) QB PRO 40 - HG2 ARG 78 far 3 68 5 - 5.6-23.8 HB3 TRP 72 - HG2 ARG 78 far 2 100 3 - 6.0-17.0 HD3 ARG 78 - HG2 ARG 378 far 0 97 0 - 9.8-73.0 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 6.6-11.4 HB3 PHE 92 - HB3 GLU 53 far 0 63 0 - 9.6-19.0 HB3 PHE 92 - HB3 GLU 353 far 0 63 0 - 9.7-46.4 HE2 LYS 80 - HG2 ARG 378 far 0 95 0 - 9.9-72.7 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 6 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 ARG 78 far 4 58 8 - 4.7-11.9 QG ARG 108 - HB2 ARG 378 far 2 100 3 - 5.2-55.6 QG ARG 108 - HB2 ARG 78 far 0 100 0 - 6.6-24.5 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 7.2-12.9 HB3 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.6-72.3 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.8 3.0=100 ?HB3 LEU 73 - HB2 ARG 78 far 5 66 8 - 4.7-11.9 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.1-10.2 HG3 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.6-72.3 HB3 LYS 80 - HB2 ARG 378 far 0 85 0 - 9.3-70.8 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 12 assignments used, quality = 1.00: HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.3-2.9 3.0=100 QE MET 83 + HB3 ARG 78 OK 64 100 65 99 2.8-11.1 1645=63, 1642/4.0=49...(16) HB3 ARG 74 - HB3 ARG 78 far 6 78 8 - 4.7-13.6 QE MET 83 - HB3 ARG 378 far 5 100 5 - 4.4-37.6 HB2 LEU 86 - HB3 ARG 378 far 5 97 5 - 5.4-66.5 HB2 LEU 86 - HB3 ARG 78 far 2 97 3 - 5.5-18.3 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 6.5-12.8 HG3 PRO 109 - HB3 ARG 378 far 0 65 0 - 6.8-68.7 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 6.9-47.8 HB2 ARG 108 - HB3 ARG 78 far 0 96 0 - 7.3-26.8 HB2 ARG 108 - HB3 ARG 378 far 0 96 0 - 8.0-75.2 HG2 ARG 78 - HB3 ARG 378 far 0 99 0 - 9.7-72.5 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 5 assignments used, quality = 0.83: HG2 MET 83 + HB3 ARG 78 OK 83 97 85 100 1.8-10.6 2780/1.8=84...(12) HG2 MET 83 - HB3 ARG 378 far 7 97 8 - 2.7-68.3 HD3 ARG 44 - HB3 ARG 78 far 0 100 0 - 8.0-21.7 HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.4-14.5 HB2 CYS 69 - HB3 ARG 378 far 0 100 0 - 10.0-58.7 Violated in 5 structures by 0.75 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.3-3.9 4.1=100 H LEU 84 + HB3 ARG 78 OK 28 87 38 86 4.6-11.6 353/1077=59...(7) H LEU 84 - HB3 ARG 378 far 0 87 0 - 6.7-65.3 H ARG 108 - HB3 ARG 378 far 0 95 0 - 9.4-73.7 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.8-4.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.2-4.0 4.1=100 H LEU 84 - HB2 ARG 78 poor 17 87 20 - 4.9-11.6 H LEU 84 - HB2 ARG 378 far 0 87 0 - 6.6-66.1 H ARG 108 - HB2 ARG 378 far 0 95 0 - 8.8-74.5 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 2 assignments used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.5-4.6 4.7=100 H SER 79 - HB2 ARG 378 far 0 96 0 - 9.9-73.5 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 2 assignments used, quality = 0.00: H GLU 114 - HB2 ARG 378 far 0 89 0 - 9.1-68.6 H GLU 114 - HB2 ARG 78 far 0 89 0 - 9.5-20.9 Violated in 20 structures by 8.63 A. Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.7-3.2 1026/3.0=79, 2.9/272=79...(15) H LEU 84 - HG2 ARG 78 far 0 87 0 - 6.4-14.3 H LEU 84 - HG2 ARG 378 far 0 87 0 - 7.7-66.9 H ARG 108 - HG2 ARG 378 far 0 95 0 - 7.8-75.1 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 3.2-4.7 1035/3.0=75, 3.6/272=70...(9) H GLU 60 - HB3 GLU 53 far 0 50 0 - 9.0-10.6 H GLN 105 - HG2 ARG 378 far 0 76 0 - 9.3-69.9 Violated in 3 structures by 0.02 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.5-4.5 1025/1.8=80, 1026/3.0=80...(12) H LEU 84 - HG3 ARG 78 far 17 98 18 - 5.3-13.5 H LEU 84 - HG3 ARG 378 far 2 98 3 - 6.0-65.4 H ARG 108 - HG3 ARG 378 far 0 78 0 - 7.7-73.6 H GLY 106 - HG3 ARG 378 far 0 63 0 - 9.9-71.2 H ARG 108 - HG3 ARG 78 far 0 78 0 - 10.0-29.9 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 3.3-6.4 1018/1.8=93, 1019/3.0=85...(6) H GLY 94 - HG3 ARG 378 far 0 83 0 - 8.9-61.3 Violated in 11 structures by 0.20 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 3.0-5.3 1035/3.0=89, 2830/1.8=87...(7) Violated in 2 structures by 0.03 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 1 assignment used, quality = 0.00: H ARG 44 - HG3 ARG 78 far 0 99 0 - 8.1-26.1 Violated in 20 structures by 11.71 A. Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 10 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 2.4-4.9 1021/1.8=90, 1020=89...(13) H LEU 84 - HD2 ARG 78 poor 20 98 20 - 5.2-12.7 H LEU 84 - HD2 ARG 66 far 6 64 10 - 6.6-13.2 H LEU 84 - HD3 ARG 66 far 2 67 3 - 6.8-13.3 H LEU 84 - HD2 ARG 366 far 0 64 0 - 7.0-57.9 H ARG 108 - HD2 ARG 66 far 0 46 0 - 7.4-19.1 H LEU 84 - HD2 ARG 378 far 0 98 0 - 7.9-68.1 H LEU 84 - HD3 ARG 366 far 0 67 0 - 8.2-59.5 H ARG 108 - HD3 ARG 66 far 0 48 0 - 8.5-20.3 H ARG 108 - HD2 ARG 378 far 0 78 0 - 8.7-74.5 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 23 assignments used, quality = 0.00: H GLN 82 - HD2 ARG 78 poor 19 99 23 86 4.7-10.6 340/2839=60, 338/1067=39...(4) H GLU 85 - HD2 ARG 78 poor 18 90 20 - 4.2-13.4 H GLU 114 - HD3 ARG 66 poor 8 39 20 - 5.0-10.9 H GLU 114 - HD2 ARG 66 far 7 37 18 - 5.2-10.2 H GLU 85 - HD2 ARG 66 far 6 56 10 - 6.7-12.0 H GLU 85 - HD2 ARG 378 far 5 90 5 - 6.3-69.3 H GLU 114 - HD3 ARG 366 far 3 39 8 - 3.4-62.7 H LEU 118 - HD3 ARG 66 far 2 46 5 - 5.7-16.4 H LEU 118 - HD2 ARG 66 far 2 44 5 - 4.7-15.7 H GLU 114 - HD2 ARG 366 far 2 37 5 - 2.8-61.1 H GLN 82 - HD2 ARG 66 far 2 66 3 - 6.9-14.9 H GLU 85 - HD2 ARG 366 far 1 56 3 - 6.8-60.1 H GLN 82 - HD2 ARG 378 far 0 99 0 - 7.3-72.5 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 7.4-12.9 H GLU 85 - HD3 ARG 366 far 0 58 0 - 7.7-61.7 H GLU 85 - HD3 ARG 66 far 0 58 0 - 7.8-12.0 H LEU 118 - HD2 ARG 366 far 0 44 0 - 7.8-62.8 H GLN 82 - HD3 ARG 66 far 0 68 0 - 8.1-15.0 H GLU 114 - HD2 ARG 78 far 0 65 0 - 8.4-21.1 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 8.4-12.8 H LEU 118 - HD3 ARG 366 far 0 46 0 - 8.8-64.4 H ALA 43 - HD2 ARG 78 far 0 100 0 - 9.3-26.1 H GLU 114 - HD2 ARG 378 far 0 65 0 - 9.9-70.3 Violated in 10 structures by 0.33 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 2 out of 5 assignments used, quality = 0.97: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 2.7-5.3 1021=95, 1020/1.8=86...(12) H LEU 84 + HD3 ARG 78 OK 25 98 33 78 5.4-13.1 3.5/2812=68...(3) H LEU 84 - HD3 ARG 378 far 5 98 5 - 6.3-66.5 H ARG 108 - HD3 ARG 378 far 0 78 0 - 8.8-74.8 H ARG 108 - HD3 ARG 78 far 0 78 0 - 9.0-28.1 Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 3.2-5.2 1030=91, 2830/3.0=86...(10) H SER 79 - HD3 ARG 378 far 0 96 0 - 9.5-74.0 Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 1.9-5.1 1030/1.8=93, 2830/3.0=86...(12) H GLU 60 - HD3 ARG 66 far 0 45 0 - 7.8-11.4 H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.6-11.8 H SER 79 - HD2 ARG 378 far 0 96 0 - 9.5-73.6 H SER 79 - HD2 ARG 66 far 0 61 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 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 4 73 5 - 4.7-9.8 HA PRO 109 - HB3 SER 379 far 0 95 0 - 6.4-76.6 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 9.2-76.4 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 7.3-12.1 HB3 SER 111 - HB2 SER 79 far 0 97 0 - 8.5-15.0 HB3 SER 111 - HB2 SER 379 far 0 97 0 - 9.0-70.9 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 9.2-76.4 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 6.1-11.0 HB3 SER 111 - HA SER 79 far 0 97 0 - 8.4-16.8 HA GLN 71 - HA SER 79 far 0 71 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.7-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.95: H GLU 81 + HB3 SER 79 OK 95 99 100 96 2.6-6.5 334/332=72, 344/1.8=50...(5) Violated in 3 structures by 0.13 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 2.1-3.7 4.2=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 4 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 10 97 10 - 4.8-12.2 HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 5.8-69.5 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 10 assignments used, quality = 0.65: QD1 LEU 84 + HB3 LYS 80 OK 65 100 65 100 1.9-9.4 2860/1.8=84, 2853/3.4=65...(9) QD2 LEU 89 - HB3 LYS 80 far 12 100 13 - 5.1-16.2 ?HB3 LEU 73 - HB3 LYS 80 far 10 95 10 - 4.8-12.2 QD2 LEU 89 - HB3 LYS 380 far 5 100 5 - 3.6-40.2 QD1 LEU 87 - HB3 LYS 80 far 5 100 5 - 6.1-12.4 QD1 LEU 87 - HB3 LYS 380 far 0 100 0 - 6.6-36.4 QD1 LEU 84 - HB3 LYS 380 far 0 100 0 - 6.7-36.3 QD1 LEU 65 - HB3 LYS 380 far 0 96 0 - 9.0-33.3 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 9.5-15.9 Violated in 13 structures by 1.31 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 6 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 11 90 13 - 3.8-15.0 HB3 PRO 109 - HB3 LYS 80 far 0 98 0 - 7.7-21.7 HB3 PRO 109 - HB3 LYS 380 far 0 98 0 - 8.0-71.2 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.4-68.7 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 8.9-45.6 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 3 out of 18 assignments used, quality = 0.88: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-3.5 3.4=100 QE MET 83 + HB3 LYS 80 OK 34 98 48 74 1.6-8.2 1649/1048=31...(5) QB LEU 84 + HB3 LYS 80 OK 24 98 30 81 3.9-9.3 2.5/2849=38, ~2860=30...(10) HG2 ARG 70 - HB3 LYS 80 far 10 83 13 - 2.4-14.9 QE MET 83 - HB3 LYS 380 far 5 98 5 - 3.9-38.1 HB2 LEU 86 - HB3 LYS 380 far 3 100 3 - 5.1-67.3 ?HB3 LEU 73 - HB3 LYS 80 far 1 27 5 - 4.8-12.2 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 5.4-50.9 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 5.6-13.3 HB2 ARG 108 - HB3 LYS 380 far 0 100 0 - 6.6-76.5 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 6.9-47.9 HG3 PRO 109 - HB3 LYS 80 far 0 90 0 - 7.5-20.2 HG3 PRO 109 - HB3 LYS 380 far 0 90 0 - 8.6-70.1 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 9.2-10.8 HB2 LEU 62 - HB3 LYS 80 far 0 96 0 - 9.3-20.4 HB2 ARG 108 - HB3 LYS 80 far 0 100 0 - 9.3-22.2 HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 9.9-61.9 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 2.1-2.4 2.5=100 HG3 LYS 80 - QD LYS 380 far 8 100 8 - 3.3-50.0 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 1 out of 11 assignments used, quality = 0.53: QD1 LEU 84 + QD LYS 80 OK 53 100 55 96 3.4-9.1 2860/289=60, 2849/3.4=55...(6) QD2 LEU 89 - QD LYS 80 far 15 100 15 - 3.4-14.9 QD1 LEU 84 - QD LYS 380 far 5 100 5 - 3.5-20.6 QD2 LEU 89 - QD LYS 380 far 5 100 5 - 3.3-24.1 QD1 LEU 87 - QD LYS 380 far 5 100 5 - 4.2-20.8 ?HB3 LEU 73 - QD LYS 80 far 5 95 5 - 5.4-11.3 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 7.5-13.2 QD1 LEU 65 - QD LYS 380 far 0 96 0 - 8.5-18.1 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 9.3-15.6 QD2 LEU 45 - QD LYS 380 far 0 96 0 - 9.4-14.5 Violated in 18 structures by 1.84 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 19 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 QB LEU 84 - HG3 LYS 80 far 12 96 13 - 4.4-11.3 QD LYS 80 - HG3 LYS 380 far 7 100 8 - 3.3-50.0 HG2 ARG 70 - HG3 LYS 80 far 5 100 5 - 3.2-15.9 HG LEU 89 - HG3 LYS 380 far 5 96 5 - 3.5-68.3 HG LEU 89 - HG3 LYS 80 far 2 96 3 - 5.1-18.9 HB2 LEU 86 - HG3 LYS 380 far 0 81 0 - 5.2-67.7 HB2 ARG 108 - HG3 LYS 380 far 0 83 0 - 5.9-75.6 HG3 PRO 109 - HG3 LYS 380 far 0 100 0 - 6.1-69.0 HG3 PRO 109 - HG3 LYS 80 far 0 100 0 - 6.8-21.7 HB2 ARG 108 - HG3 LYS 80 far 0 83 0 - 7.2-23.0 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 7.7-12.1 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 7.9-14.8 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 8.0-47.1 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 9.1-62.1 HB2 LEU 62 - HG3 LYS 80 far 0 98 0 - 9.1-22.0 HG2 ARG 78 - HG3 LYS 380 far 0 71 0 - 9.3-70.8 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 2.1-4.2 4.1=100 HE3 LYS 80 - HG2 LYS 380 far 5 100 5 - 5.1-69.6 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.9 4.1=100 HD2 ARG 66 - HG2 LYS 80 far 7 97 8 - 4.7-19.0 HE2 LYS 80 - HG2 LYS 380 far 2 100 3 - 5.5-68.1 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 7.7-12.5 HB2 PHE 92 - HG2 LYS 380 far 0 73 0 - 8.3-61.8 HD2 ARG 66 - HG2 LYS 380 far 0 97 0 - 8.4-60.2 HD2 ARG 78 - HG2 LYS 380 far 0 92 0 - 9.2-70.9 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 7 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-4.4 5.0=100 HD2 ARG 66 - HB3 LYS 80 lone 0 97 25 1 5.2-17.6 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 7.1-70.0 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 8.8-11.7 HB2 PHE 92 - HB3 LYS 380 far 0 73 0 - 9.3-63.9 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 9.4-62.1 HD2 ARG 78 - HB3 LYS 380 far 0 92 0 - 9.5-71.5 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-5.0 5.0=100 HE3 LYS 80 - HB3 LYS 380 far 2 100 3 - 6.3-71.4 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB2 LYS 80 far 5 97 5 - 4.9-11.7 HG3 LYS 80 - HB2 LYS 380 far 0 100 0 - 6.5-67.9 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 9 assignments used, quality = 0.62: QD1 LEU 84 + HB2 LYS 80 OK 62 100 63 99 2.3-9.4 2849/1.8=75, 2853/289=64...(9) QD2 LEU 89 - HB2 LYS 80 far 15 100 15 - 4.1-15.7 ?HB3 LEU 73 - HB2 LYS 80 far 12 95 13 - 4.9-11.7 QD2 LEU 89 - HB2 LYS 380 far 5 100 5 - 4.3-38.9 QD1 LEU 87 - HB2 LYS 80 far 5 100 5 - 5.9-12.9 QD1 LEU 84 - HB2 LYS 380 far 2 100 3 - 6.1-35.0 QD1 LEU 87 - HB2 LYS 380 far 0 100 0 - 6.6-35.2 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 9.0-16.2 QD1 LEU 65 - HB2 LYS 380 far 0 96 0 - 9.3-31.9 Violated in 13 structures by 1.36 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 9 assignments used, quality = 0.75: QD1 LEU 84 + HA LYS 80 OK 75 100 75 99 1.7-7.7 2860/3.0=57, 2849/3.0=54...(14) QD1 LEU 87 - HA LYS 80 far 15 100 15 - 5.4-11.1 ?HB3 LEU 73 - HA LYS 80 poor 15 95 33 47 3.7-11.7 1080/2904=13...(6) QD2 LEU 89 - HA LYS 80 far 12 100 13 - 4.1-14.3 QD2 LEU 89 - HA LYS 380 far 5 100 5 - 4.0-38.8 QD1 LEU 87 - HA LYS 380 far 5 100 5 - 4.8-35.1 QD1 LEU 84 - HA LYS 380 far 0 100 0 - 7.1-35.0 QD1 LEU 65 - HA LYS 80 far 0 96 0 - 9.7-15.2 Violated in 11 structures by 0.80 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 15 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 70 - HE3 LYS 80 far 7 100 8 - 4.2-17.0 QD LYS 80 - HE3 LYS 380 far 2 100 3 - 4.8-52.2 QB LEU 84 - HE3 LYS 80 far 2 96 3 - 5.0-11.3 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 5.6-11.7 HB2 LEU 86 - HE3 LYS 380 far 0 81 0 - 6.0-68.3 HB2 ARG 108 - HE3 LYS 80 far 0 83 0 - 6.1-24.5 HG LEU 89 - HE3 LYS 380 far 0 96 0 - 6.8-69.8 HG3 PRO 109 - HE3 LYS 80 far 0 100 0 - 7.0-23.2 HB2 ARG 108 - HE3 LYS 380 far 0 83 0 - 7.3-77.3 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 7.4-49.2 HG LEU 89 - HE3 LYS 80 far 0 96 0 - 7.6-19.4 HG3 PRO 109 - HE3 LYS 380 far 0 100 0 - 8.0-70.9 HB2 LEU 86 - HE3 LYS 80 far 0 81 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-4.2 4.1=85, 2870/1.8=76...(10) HG2 LYS 80 - HE3 LYS 380 far 2 100 3 - 5.1-69.6 Violated in 2 structures by 0.02 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-4.5 289/2.5=88, 2868/1.8=78...(15) QB ARG 66 - HE3 LYS 80 far 2 90 3 - 3.5-16.8 HB2 LYS 80 - HE3 LYS 380 far 0 100 0 - 6.8-69.7 HB3 PRO 109 - HE3 LYS 80 far 0 98 0 - 8.6-23.6 HB3 PRO 109 - HE3 LYS 380 far 0 98 0 - 8.6-72.2 Violated in 4 structures by 0.03 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.1-4.0 4.1=100 HG3 LYS 80 - HE3 LYS 380 far 5 99 5 - 3.8-70.5 Violated in 1 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 5 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 66 - HE3 LYS 80 far 2 97 3 - 3.9-19.6 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 4.8-12.1 HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 5.0-71.5 HD2 ARG 78 - HE3 LYS 380 far 0 92 0 - 8.5-72.4 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 80 - HE2 LYS 380 far 0 100 0 - 5.0-71.5 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.4 289/2.5=87, 1.8/2871=77...(15) QB ARG 66 - HE2 LYS 80 far 2 90 3 - 4.4-15.8 HB3 PRO 109 - HE2 LYS 380 far 0 98 0 - 7.1-70.7 HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 7.2-68.2 HB3 PRO 109 - HE2 LYS 80 far 0 98 0 - 7.7-22.4 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 18 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.1-2.5 2.5=100 QE MET 83 - HE2 LYS 80 poor 19 76 25 - 1.9-9.5 HG2 ARG 70 - HE2 LYS 80 far 5 99 5 - 3.3-16.4 QB LEU 84 - HE2 LYS 80 far 2 100 3 - 4.9-10.8 QD LYS 80 - HE2 LYS 380 far 2 98 3 - 4.5-51.6 QE MET 83 - HE2 LYS 380 far 2 76 3 - 4.9-37.6 HB2 LEU 86 - HE2 LYS 380 far 0 93 0 - 5.2-66.8 HG LEU 89 - HE2 LYS 380 far 0 85 0 - 5.8-68.2 HB2 ARG 108 - HE2 LYS 80 far 0 95 0 - 6.5-24.4 HG3 PRO 109 - HE2 LYS 80 far 0 100 0 - 6.5-22.3 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 6.6-11.4 HG3 PRO 109 - HE2 LYS 380 far 0 100 0 - 6.7-69.3 HG LEU 89 - HE2 LYS 80 far 0 85 0 - 7.0-18.8 HB2 ARG 108 - HE2 LYS 380 far 0 95 0 - 7.4-75.8 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 8.3-14.3 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 8.8-48.1 HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 9.9-72.7 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 3 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.9 4.1=83, 2863/1.8=73...(11) HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 5.5-68.1 Violated in 5 structures by 0.02 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.0-4.4 1.8/2868=77, 2872/1.8=68...(16) QG ARG 108 - HE2 LYS 80 far 12 98 13 - 4.2-22.4 HG3 ARG 70 - HE2 LYS 80 far 5 98 5 - 3.9-15.1 HB3 ARG 78 - HE2 LYS 80 far 5 98 5 - 4.0-9.1 QG ARG 108 - HE2 LYS 380 far 0 98 0 - 5.9-55.4 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 7.1-70.0 HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 8.1-71.7 Violated in 3 structures by 0.02 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 9 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 1.9-5.0 1.8/2864=79, 2871/1.8=78...(14) QG ARG 108 - HE3 LYS 80 far 15 100 15 - 3.6-22.7 HG3 ARG 70 - HE3 LYS 80 far 7 100 8 - 4.9-15.8 HB3 ARG 78 - HE3 LYS 80 lone 4 100 23 17 3.1-10.4 2784/1.8=9, ~278=5, ~273=4 HB3 LYS 80 - HE3 LYS 380 far 0 63 0 - 6.3-71.4 QG ARG 108 - HE3 LYS 380 far 0 100 0 - 7.2-56.8 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 8.5-20.7 HB3 ARG 78 - HE3 LYS 380 far 0 100 0 - 8.6-71.6 Violated in 9 structures by 0.14 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 9 assignments used, quality = 0.38: QB PRO 75 + HE3 LYS 80 OK 38 100 40 95 1.9-11.0 2696/2864=76...(3) HG2 PRO 109 - HE3 LYS 80 far 4 89 5 - 5.8-21.4 HG2 PRO 109 - HE3 LYS 380 far 0 89 0 - 6.6-71.1 QB GLU 114 - HE3 LYS 80 far 0 71 0 - 6.7-19.1 QB GLN 105 - HE3 LYS 380 far 0 99 0 - 7.0-52.5 QB GLU 114 - HE3 LYS 380 far 0 71 0 - 7.1-53.7 QB GLN 105 - HE3 LYS 80 far 0 99 0 - 7.6-24.7 QB PRO 75 - HE3 LYS 380 far 0 100 0 - 7.9-50.2 HB2 PRO 112 - HE3 LYS 80 far 0 98 0 - 8.6-21.1 Violated in 15 structures by 2.67 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 13 assignments used, quality = 0.34: QB PRO 75 + HE2 LYS 80 OK 34 81 43 98 2.5-10.7 2879/2.5=91...(3) QB GLU 85 - HE2 LYS 80 poor 19 95 20 - 3.1-11.6 HG2 PRO 109 - HE2 LYS 80 far 10 100 10 - 4.9-22.4 QG GLU 90 - HE2 LYS 380 far 3 57 5 - 4.7-46.8 HG2 PRO 109 - HE2 LYS 380 far 2 100 3 - 5.2-69.6 QB GLU 114 - HE2 LYS 80 far 2 100 3 - 6.2-17.9 QB GLU 85 - HE2 LYS 380 far 2 95 3 - 6.0-50.9 QB GLN 105 - HE2 LYS 380 far 0 92 0 - 6.7-51.1 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 7.3-48.9 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 7.6-18.1 QB GLU 114 - HE2 LYS 380 far 0 100 0 - 7.7-52.3 QB GLN 105 - HE2 LYS 80 far 0 92 0 - 8.4-24.7 HB2 PRO 112 - HE2 LYS 80 far 0 96 0 - 8.9-19.9 Violated in 14 structures by 2.26 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 2.3-3.9 4.1=98, 1.8/2870=81...(11) HG3 LYS 80 - HE2 LYS 380 far 5 99 5 - 4.4-69.0 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 7 assignments used, quality = 0.93: HA SER 79 + HE3 LYS 80 OK 79 100 95 84 2.3-5.6 3.6/1037=55, 2877/1.8=44...(4) HB2 SER 79 + HE3 LYS 80 OK 65 100 88 74 3.1-7.0 4.5/1037=46, 2877/1.8=36 HA VAL 77 - HE3 LYS 80 far 9 92 10 - 3.7-13.1 HA PRO 109 - HE3 LYS 80 far 0 78 0 - 7.7-23.0 HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 7.7-73.9 HA PRO 109 - HE3 LYS 380 far 0 78 0 - 8.1-74.2 HA SER 79 - HE3 LYS 380 far 0 100 0 - 9.0-73.7 Violated in 6 structures by 0.05 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 7 assignments used, quality = 0.97: HA SER 79 + HE2 LYS 80 OK 89 100 100 89 2.0-5.2 3.6/1039=55, 2876/1.8=40...(6) HB2 SER 79 + HE2 LYS 80 OK 72 100 85 85 2.5-7.0 4.5/1039=45, 2876/1.8=33...(6) HA VAL 77 - HE2 LYS 80 far 8 78 10 - 3.3-12.0 HA PRO 109 - HE2 LYS 80 far 0 92 0 - 7.0-21.7 HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 8.1-72.4 HA PRO 109 - HE2 LYS 380 far 0 92 0 - 8.3-72.6 HA SER 79 - HE2 LYS 380 far 0 100 0 - 9.3-72.3 Violated in 4 structures by 0.04 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 14 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.5 3.4=100 QG ARG 108 - QD LYS 80 far 10 100 10 - 2.9-20.8 HB3 ARG 78 - QD LYS 80 far 5 100 5 - 4.0-8.9 HG3 ARG 70 - QD LYS 80 far 5 100 5 - 4.4-13.2 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 5.4-50.9 QG ARG 108 - QD LYS 380 far 0 100 0 - 6.3-38.2 QB ALA 63 - QD LYS 80 far 0 76 0 - 7.4-18.3 HB2 LEU 96 - QD LYS 380 far 0 87 0 - 7.8-44.0 HB3 ARG 78 - QD LYS 380 far 0 100 0 - 7.9-51.6 QB ALA 117 - QD LYS 80 far 0 100 0 - 8.1-19.4 HB2 ARG 44 - QD LYS 380 far 0 73 0 - 8.7-39.1 QB ALA 117 - QD LYS 380 far 0 100 0 - 9.9-26.5 Violated in 4 structures by 0.01 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 15 assignments used, quality = 0.26: QB PRO 75 + QD LYS 80 OK 26 81 38 85 1.8-10.2 2696/289=57, 2874/2.5=43...(4) QB GLU 85 - QD LYS 80 poor 19 95 20 - 2.9-10.9 HG2 PRO 109 - QD LYS 80 far 15 100 15 - 3.8-18.8 QB GLU 114 - QD LYS 80 far 5 100 5 - 4.2-15.9 QB GLU 85 - QD LYS 380 far 5 95 5 - 4.6-34.1 QG GLU 90 - QD LYS 380 far 3 57 5 - 2.4-30.5 HG2 PRO 109 - QD LYS 380 far 2 100 3 - 4.6-50.8 QB GLU 67 - QD LYS 80 far 2 96 3 - 5.4-16.7 QB GLN 105 - QD LYS 380 far 2 92 3 - 5.2-34.4 QB GLN 105 - QD LYS 80 far 0 92 0 - 5.6-22.6 QB GLU 114 - QD LYS 380 far 0 100 0 - 6.0-35.4 QB PRO 75 - QD LYS 380 far 0 81 0 - 6.3-32.3 QG GLU 90 - QD LYS 80 far 0 57 0 - 8.3-17.2 HB2 PRO 112 - QD LYS 80 far 0 96 0 - 8.5-17.5 HB2 LEU 118 - QD LYS 80 far 0 97 0 - 9.3-23.1 Violated in 15 structures by 2.88 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 far 7 100 8 - 3.8-17.0 HE2 LYS 80 - QD LYS 380 far 5 100 5 - 4.5-51.6 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 6.2-11.0 HB2 PHE 92 - QD LYS 380 far 0 89 0 - 8.0-45.0 HD2 ARG 78 - QD LYS 380 far 0 78 0 - 8.4-51.9 HB2 PHE 92 - QD LYS 80 far 0 89 0 - 8.6-19.2 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 9.0-43.8 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HE3 LYS 80 - QD LYS 380 far 2 100 3 - 4.8-52.2 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 6 assignments used, quality = 0.00: HB VAL 88 - HG3 LYS 80 far 0 97 0 - 8.2-16.8 HG3 GLU 76 - HG3 LYS 80 far 0 60 0 - 8.4-15.1 QB GLN 107 - HG3 LYS 80 far 0 93 0 - 8.5-23.5 HB VAL 88 - HG3 LYS 380 far 0 97 0 - 9.1-64.2 QB GLN 107 - HG3 LYS 380 far 0 93 0 - 9.4-53.5 HB2 LEU 87 - HG3 LYS 380 far 0 93 0 - 9.4-61.3 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 5 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 80 - HG3 LYS 380 far 2 100 3 - 4.5-68.8 QB ALA 95 - HG3 LYS 380 far 0 95 0 - 9.6-30.9 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 5.8-69.5 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 7.8-12.1 HG3 ARG 78 - HG3 LYS 380 far 0 85 0 - 8.1-69.3 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 80 - HG2 LYS 380 far 3 100 3 - 4.5-68.8 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 LYS 80 far 2 63 3 - 4.9-11.7 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 7.1-11.7 HB3 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.4-68.7 QB ALA 117 - HB2 LYS 80 far 0 73 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 4 45 10 - 4.8-12.2 HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 6.8-68.5 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 8.8-16.5 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.4-3.8 4.5=100 H GLU 81 - HB2 LYS 380 far 0 99 0 - 9.6-68.9 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 1.9-4.2 4.5=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 8.7-70.4 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 380 far 4 78 5 - 4.4-61.6 HZ2 TRP 72 - HG3 LYS 380 far 0 97 0 - 6.1-62.7 H GLU 67 - HG3 LYS 80 far 0 96 0 - 6.5-20.1 HZ2 TRP 72 - HG3 LYS 80 far 0 97 0 - 9.4-15.7 Violated in 20 structures by 5.90 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 3 assignments used, quality = 0.00: H LEU 89 - HG3 LYS 380 far 0 96 0 - 6.7-65.3 H LEU 89 - HG3 LYS 80 far 0 96 0 - 7.6-16.9 H LEU 68 - HG3 LYS 80 far 0 89 0 - 8.4-20.3 Violated in 20 structures by 5.64 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 1.9-4.0 1039=96, 1037/1.8=89...(16) H LYS 80 - HE2 LYS 380 far 0 96 0 - 8.3-70.9 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 3 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 2.2-5.5 2896/2.5=81, 1044=81...(11) H ARG 66 - HE2 LYS 80 far 0 60 0 - 8.1-20.1 H GLU 81 - HE2 LYS 380 far 0 100 0 - 9.0-69.9 Violated in 1 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-4.8 1037=99, 1039/1.8=96...(14) H LYS 80 - HE3 LYS 380 far 0 100 0 - 7.7-72.4 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 1.8-5.3 1049/3.4=87, 1047/2.5=81...(7) H GLU 81 - QD LYS 380 far 0 99 0 - 7.4-50.8 Violated in 3 structures by 0.02 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 1.7-4.3 5.3=100 H LYS 80 - QD LYS 380 far 0 100 0 - 7.2-51.8 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 2.2-3.6 4.1=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 9.3-71.4 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.3-3.6 3.6=100 H GLU 81 - HA LYS 380 far 0 99 0 - 9.1-68.9 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 2.6-2.9 3.0=100 H LYS 80 - HA LYS 380 far 0 100 0 - 9.1-69.9 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.96: H MET 83 + HA LYS 80 OK 96 97 100 99 3.5-5.3 350/3.6=64, 353/2904=53...(11) H MET 83 - HA LYS 380 far 2 97 3 - 6.0-67.7 Violated in 1 structures by 0.03 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 4 assignments used, quality = 0.89: H LEU 84 + HA LYS 80 OK 89 99 90 99 2.8-7.3 353/2903=68...(13) H ARG 78 - HA LYS 80 lone 6 65 48 20 5.6-7.8 1647/1639=9, 2985/2990=5...(4) H LEU 84 - HA LYS 380 far 2 99 3 - 6.6-64.6 H ARG 78 - HA LYS 380 far 0 65 0 - 9.8-69.6 Violated in 10 structures by 0.49 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 98 99 100 99 3.0-5.3 335/3.6=83, 338/2903=62...(10) H GLU 85 + HA LYS 80 OK 44 90 53 93 3.0-9.0 355/2904=51, 356/2903=46...(7) H GLU 85 - HA LYS 380 far 0 90 0 - 7.0-66.7 H GLN 82 - HA LYS 380 far 0 99 0 - 7.2-69.0 H GLU 114 - HA LYS 80 far 0 65 0 - 8.6-17.3 HE21 GLN 71 - HA LYS 80 far 0 99 0 - 9.8-20.8 Violated in 2 structures by 0.01 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.95: HA GLU 81 + HG2 GLU 81 OK 95 96 100 100 2.7-4.0 2907/1.8=78, 4.1=70...(14) HA2 GLY 110 - HG2 GLU 85 poor 10 37 55 46 3.3-7.3 ~3043=22, 3.5/3039=14...(5) HA GLU 81 - HG2 GLU 85 poor 7 58 53 21 1.8-11.0 2916/1085=16, 294=6 HA2 GLY 110 - HG2 GLU 81 far 2 68 3 - 4.3-15.6 HA GLU 81 - HG2 GLU 385 far 1 58 3 - 3.6-67.9 HA2 GLY 110 - HG2 GLU 385 far 1 37 3 - 5.0-72.5 HA2 GLY 110 - HG2 GLU 381 far 0 68 0 - 5.6-74.4 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 8.7-69.4 Violated in 12 structures by 0.09 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.1-3.6 1375=96, 2906/1.8=57...(16) HA2 GLY 110 - HG3 GLU 81 far 2 68 3 - 4.6-15.8 HA2 GLY 110 - HG3 GLU 381 far 0 68 0 - 5.8-73.7 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 9.5-68.9 Violated in 10 structures by 0.06 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 11 assignments used, quality = 0.94: H GLN 82 + HG2 GLU 81 OK 88 100 93 95 2.6-5.1 1062/3.0=56, 1058/1.8=51...(6) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 2.5-4.5 1085=85, 3037/1.8=64...(6) H GLU 85 - HG2 GLU 81 far 13 85 15 - 3.2-8.9 H GLN 82 - HG2 GLU 85 far 8 65 13 - 4.5-9.6 H GLN 82 - HG2 GLU 385 far 2 65 3 - 4.1-70.2 H GLU 85 - HG2 GLU 385 far 1 49 3 - 4.4-67.7 H GLU 114 - HG2 GLU 81 far 0 73 0 - 5.1-16.6 H GLU 114 - HG2 GLU 85 far 0 41 0 - 6.0-10.3 H GLU 85 - HG2 GLU 381 far 0 85 0 - 6.4-69.5 H GLU 114 - HG2 GLU 385 far 0 41 0 - 8.2-68.6 H GLN 82 - HG2 GLU 381 far 0 100 0 - 9.5-71.8 Violated in 4 structures by 0.04 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 2.1-4.6 1051/1.8=88, 2921/3.0=67...(8) H GLU 81 - HG2 GLU 85 poor 15 65 23 - 4.1-12.1 H GLU 81 - HG2 GLU 385 far 3 65 5 - 4.9-70.2 Violated in 10 structures by 0.17 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 1.8-4.4 1051=83, 2912/1.8=81...(10) Violated in 3 structures by 0.02 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 1.8-4.5 1058=78, 1062/3.0=73...(7) H GLU 85 + HG3 GLU 81 OK 24 85 43 68 3.4-7.8 5.0/3028=38...(7) H GLU 114 - HG3 GLU 81 far 2 73 3 - 5.5-16.7 H GLU 85 - HG3 GLU 381 far 0 85 0 - 7.9-68.8 H GLN 82 - HG3 GLU 381 far 0 100 0 - 8.5-71.2 H GLU 114 - HG3 GLU 381 far 0 73 0 - 10.0-69.7 Violated in 1 structures by 0.01 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 - 9.4-68.7 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 4 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.0-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 59 97 80 75 2.3-7.9 355/2917=53, 356/2918=32...(5) H GLU 85 - HA GLU 381 far 0 97 0 - 7.2-66.3 H GLN 82 - HA GLU 381 far 0 95 0 - 9.4-68.8 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 = 0.75: H LEU 84 + HA GLU 81 OK 75 100 93 81 2.9-6.2 337/3.0=45, 353/2918=42...(5) H ARG 78 - HA GLU 81 far 0 83 0 - 5.9-11.1 H LEU 84 - HA GLU 381 far 0 100 0 - 9.2-64.4 Violated in 10 structures by 0.53 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 99 3.0-4.7 338/3.6=82, 353/2917=77...(5) H MET 83 - HA GLU 381 far 0 90 0 - 8.0-67.5 Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 18 assignments used, quality = 0.98: H GLN 82 + HB3 GLU 81 OK 98 100 100 98 2.3-4.2 4.5=62, 2922/1.8=57...(7) H GLU 114 + HB3 GLU 113 OK 27 28 100 96 2.7-3.8 4.6=60, 3817/3.0=47...(5) H GLU 85 - HB3 GLU 81 poor 9 85 33 33 4.3-9.5 2916/3.0=20, 1083/3.0=16 H GLU 114 - HB3 GLU 413 far 1 28 5 - 5.2-67.4 H GLU 85 - HB3 GLU 381 far 0 85 0 - 5.6-68.2 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 6.6-13.5 H GLU 114 - HB3 GLU 81 far 0 73 0 - 6.8-17.9 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.2-8.7 H GLN 82 - HB3 GLU 381 far 0 100 0 - 7.2-71.2 H GLN 82 - HB2 ARG 74 far 0 85 0 - 7.7-14.9 H GLU 85 - HB3 GLU 113 far 0 34 0 - 8.5-11.8 H GLU 85 - HB3 GLU 413 far 0 34 0 - 8.9-65.8 H GLU 85 - HB2 ARG 74 far 0 67 0 - 9.1-16.1 H GLN 82 - HB3 GLU 113 far 0 47 0 - 9.3-16.1 H GLU 114 - HB3 GLU 381 far 0 73 0 - 9.4-69.2 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.6-19.3 H LEU 118 - HB2 ARG 74 far 0 65 0 - 9.7-26.9 H LEU 118 - HB3 GLU 413 far 0 33 0 - 9.9-68.7 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 2.1-3.6 3.9=89, 2921/1.8=75...(10) H GLU 81 - HB2 ARG 74 far 0 85 0 - 7.0-16.3 H GLU 81 - HB3 GLU 113 far 0 47 0 - 8.5-18.6 H GLU 81 - HB3 GLU 381 far 0 100 0 - 8.7-70.5 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-3.6 3.9=88, 2920/1.8=74...(9) H GLU 81 - HB2 GLU 113 far 0 66 0 - 7.0-16.9 H GLU 81 - HB2 GLU 381 far 0 100 0 - 9.4-69.6 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 2 out of 13 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 98 100 100 98 2.0-4.6 1062/1.8=77, 4.5=51...(6) H GLU 114 + HB2 GLU 113 OK 40 42 100 95 2.3-4.1 1280/1.8=59, 4.6=50...(7) H GLU 85 - HB2 GLU 81 poor 19 85 23 - 4.3-9.2 H GLU 114 - HB2 GLU 413 far 1 42 3 - 4.7-67.3 H GLU 114 - HB2 GLU 81 far 0 73 0 - 5.5-17.6 H GLU 85 - HB2 GLU 381 far 0 85 0 - 6.1-67.3 H GLU 85 - HB2 GLU 113 far 0 50 0 - 6.9-10.7 H GLN 82 - HB2 GLU 113 far 0 66 0 - 7.7-14.5 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.8-9.2 H GLN 82 - HB2 GLU 381 far 0 100 0 - 7.8-69.9 H GLU 85 - HB2 GLU 413 far 0 50 0 - 9.3-65.8 H LEU 118 - HB2 GLU 413 far 0 49 0 - 9.4-68.5 H GLU 114 - HB2 GLU 381 far 0 73 0 - 9.8-68.2 Violated in 1 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 2 assignments used, quality = 0.00: HA SER 111 - QB GLN 82 far 11 90 13 - 4.7-11.5 HA SER 111 - QB GLN 382 far 0 90 0 - 7.4-51.9 Violated in 18 structures by 2.88 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.57: HA TRP 72 + HA GLN 71 OK 57 58 100 98 4.5-4.6 ~2632=65, ~2341=65...(5) HA TRP 72 - HA GLN 82 far 0 100 0 - 10.0-22.4 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.0-3.3 272=83, 2624/1.8=71...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.9-8.6 H ARG 74 - QG GLN 82 far 0 76 0 - 6.5-13.5 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 13 assignments used, quality = 0.97: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 68 99 70 98 2.9-7.2 385=94, 356/3.6=36...(5) HE21 GLN 71 - HA GLN 71 poor 16 59 35 75 4.2-6.1 279/2.5=37, 3.5/1355=35...(4) H ALA 43 - HA GLN 71 far 0 58 0 - 5.6-18.1 H GLN 82 - HA GLN 382 far 0 92 0 - 6.1-71.9 H GLU 85 - HA LEU 89 far 0 79 0 - 6.4-7.9 H ALA 42 - HA GLN 71 far 0 54 0 - 7.3-20.1 H GLU 85 - HA GLN 382 far 0 99 0 - 7.5-68.9 H ALA 43 - HA GLN 371 far 0 58 0 - 8.3-42.2 H GLU 85 - HA LEU 389 far 0 79 0 - 8.5-63.8 H ALA 42 - HA GLN 371 far 0 54 0 - 8.7-41.4 H GLN 82 - HA LEU 389 far 0 71 0 - 8.7-66.5 H GLN 82 - HA LEU 89 far 0 71 0 - 9.8-14.6 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 9 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.4-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 70 76 100 92 1.9-3.6 4.3=64, 2.9/305=36...(7) H GLU 85 - QG GLN 82 far 3 100 3 - 5.2-7.3 H ALA 43 - HG3 GLN 71 far 2 93 3 - 4.6-18.1 H GLN 82 - QG GLN 382 far 0 76 0 - 5.8-55.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.5-19.9 H GLU 85 - QG GLN 382 far 0 100 0 - 7.0-52.4 H ALA 43 - HG3 GLN 371 far 0 93 0 - 9.0-41.2 H ALA 42 - HG3 GLN 371 far 0 100 0 - 9.7-40.3 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 3 assignments used, quality = 0.00: H SER 111 - QG GLN 82 far 3 68 5 - 4.5-12.9 H SER 111 - QG GLN 382 far 0 68 0 - 8.9-53.9 H GLN 107 - HG3 GLN 71 far 0 86 0 - 9.8-27.9 Violated in 20 structures by 5.74 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.32: H SER 79 + HA GLN 82 OK 32 100 38 87 3.9-8.2 322/2.9=52, 1031/3.5=50...(4) H SER 79 - HA GLN 382 far 0 100 0 - 6.2-73.0 H SER 79 - HA LEU 389 far 0 82 0 - 9.6-68.1 Violated in 20 structures by 2.28 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.84: H SER 79 + QG GLN 82 OK 84 100 88 97 1.5-6.4 2933/3.5=65, 1031=63...(5) H SER 79 - QG GLN 382 far 0 100 0 - 6.9-56.1 Violated in 8 structures by 0.44 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.80: H PHE 92 + HA LEU 89 OK 80 82 100 98 3.3-4.2 4.0/1386=70, 406/3.6=61...(7) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + QE MET 83 OK 92 100 93 100 1.6-12.3 2.1/1635=69, 2.1/1912=47...(29) QD2 LEU 73 - QE MET 383 far 5 100 5 - 1.6-11.2 Violated in 4 structures by 0.67 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + QB LEU 84 OK 90 95 95 100 2.5-14.5 3067/2.5=76, 3.2/2999=71...(25) QD2 LEU 73 - QB LEU 384 far 5 95 5 - 3.4-18.2 Violated in 15 structures by 1.05 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + QB LEU 84 OK 94 99 95 100 1.6-14.1 2997/2.5=82, 2.1/2938=80...(30) ?HB3 LEU 73 + QB LEU 84 OK 20 39 75 69 2.5-16.2 1777/2938=19...(10) QD2 LEU 62 - QB LEU 84 poor 19 96 20 - 5.5-10.7 QD1 LEU 73 - QB LEU 384 far 5 99 5 - 1.5-16.5 ?HB3 LEU 73 - QB LEU 384 far 2 39 5 - 2.4-42.4 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 5.9-36.9 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 5.9-20.5 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 7.3-17.4 Violated in 2 structures by 0.46 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + HA LEU 84 OK 94 99 95 100 1.6-16.6 3115/3123=76...(30) ?HB3 LEU 73 + HA LEU 84 OK 24 39 93 67 3.7-18.8 1081/2.9=20, 2939/2.5=16...(9) QD1 LEU 73 - HA LEU 384 far 5 99 5 - 1.8-30.3 HB3 ARG 44 - HA LEU 84 far 2 81 3 - 5.6-24.3 ?HB3 LEU 73 - HA LEU 384 far 2 39 5 - 3.7-57.9 HB3 ARG 44 - HA LEU 384 far 0 81 0 - 6.2-53.1 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.5-13.6 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 9.4-31.1 Violated in 1 structures by 0.56 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + HA LEU 84 OK 94 99 95 100 1.8-16.6 2938/2.5=92...(24) QD2 LEU 73 - HA LEU 384 far 7 99 8 - 2.5-32.2 Violated in 1 structures by 0.58 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 2.3-3.0 2.9=100 HB2 MET 83 - HG2 MET 383 far 5 100 5 - 1.8-62.4 HG3 GLU 81 - HG2 MET 83 far 5 100 5 - 4.4-9.3 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 8.4-66.8 HG3 GLU 113 - HG2 MET 83 far 0 100 0 - 9.6-18.5 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 8 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 383 far 3 65 5 - 4.2-47.6 HG3 MET 83 - HG2 MET 383 far 3 100 3 - 1.8-63.1 QB GLU 85 - HG2 MET 83 far 2 65 3 - 3.7-7.4 QG GLU 90 - HG2 MET 383 far 0 97 0 - 7.5-43.2 QB GLU 67 - HG2 MET 83 far 0 63 0 - 7.9-18.5 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.7-15.0 QB GLN 71 - HG2 MET 83 far 0 98 0 - 8.9-20.2 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 MET 83 - HG2 MET 383 far 7 100 8 - 3.0-63.0 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 7.3-12.6 QB GLN 91 - HG2 MET 83 far 0 76 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 8 assignments used, quality = 0.71: HB3 ARG 78 + HG2 MET 83 OK 71 85 85 99 1.8-10.6 1077/1068=59...(11) ?HB3 LEU 73 - HG2 MET 83 poor 11 56 63 31 2.8-15.7 1645/3.4=17, 2953/1.8=17 HG3 ARG 70 - HG2 MET 83 far 11 85 13 - 2.9-16.3 HB3 ARG 78 - HG2 MET 383 far 6 85 8 - 2.7-68.3 QG ARG 108 - HG2 MET 383 far 4 85 5 - 5.4-51.9 ?HB3 LEU 73 - HG2 MET 383 far 1 56 3 - 5.3-60.6 HG3 ARG 70 - HG2 MET 383 far 0 85 0 - 8.2-58.1 QG ARG 108 - HG2 MET 83 far 0 85 0 - 9.5-21.8 Violated in 7 structures by 1.05 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 2 out of 18 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.4 3.4=100 HG2 ARG 78 + HG2 MET 83 OK 40 100 45 90 2.7-12.4 3.0/2946=41...(10) QB LEU 84 - HG2 MET 83 far 12 93 13 - 4.1-6.7 ?HB3 LEU 73 - HG2 MET 83 poor 11 26 40 - 2.8-15.7 QE MET 83 - HG2 MET 383 far 7 100 8 - 4.1-34.7 HB2 LEU 86 - HG2 MET 83 far 7 100 8 - 3.4-9.3 HG2 ARG 78 - HG2 MET 383 far 5 100 5 - 4.1-69.0 HB2 LEU 86 - HG2 MET 383 far 5 100 5 - 5.0-63.0 HG2 ARG 70 - HG2 MET 83 far 4 71 5 - 3.6-15.2 QD LYS 80 - HG2 MET 383 far 3 63 5 - 4.4-48.5 QD LYS 80 - HG2 MET 83 far 3 63 5 - 4.8-8.3 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 5.2-16.8 HB2 ARG 108 - HG2 MET 383 far 0 99 0 - 7.1-71.8 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 7.2-59.7 QB LEU 84 - HG2 MET 383 far 0 93 0 - 7.7-44.8 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 8.4-57.7 HG3 PRO 109 - HG2 MET 383 far 0 81 0 - 9.5-65.4 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 3 out of 9 assignments used, quality = 0.99: QD1 LEU 84 + HG2 MET 83 OK 92 100 93 100 1.9-6.6 3004/2.9=90, 3002=68...(13) ?HB3 LEU 73 + HG2 MET 83 OK 67 95 83 86 2.8-15.7 2954/1.8=32, 1636/3.4=28...(8) QD1 LEU 87 + HG2 MET 83 OK 51 100 53 96 3.1-9.6 3133/2949=53...(13) QD1 LEU 87 - HG2 MET 383 far 5 100 5 - 5.5-32.9 ?HB3 LEU 73 - HG2 MET 383 far 5 95 5 - 5.3-60.6 QD1 LEU 84 - HG2 MET 383 far 2 100 3 - 6.2-32.7 QD2 LEU 89 - HG2 MET 383 far 0 100 0 - 7.2-36.3 QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 8.0-13.4 QD1 LEU 65 - HG2 MET 83 far 0 97 0 - 9.8-14.9 Violated in 1 structures by 0.01 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HG2 MET 83 OK 95 100 95 100 1.7-13.3 2956/1.8=91, 2937/3.4=86...(30) QD2 LEU 73 - HG2 MET 383 far 7 100 8 - 4.7-33.0 Violated in 2 structures by 0.43 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 83 - HG3 MET 383 far 5 100 5 - 1.8-63.1 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 5.2-19.8 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 6.6-21.4 HD3 ARG 44 - HG3 MET 383 far 0 96 0 - 8.5-56.0 HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 9.1-55.2 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 2 out of 13 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-3.4 3.4=100 HG2 ARG 78 + HG3 MET 83 OK 48 99 55 89 2.1-14.0 3.0/2953=34, ~2946=26...(12) HB2 LEU 86 - HG3 MET 383 far 10 96 10 - 3.3-63.0 QB LEU 84 - HG3 MET 83 far 8 81 10 - 3.5-6.9 HB2 LEU 86 - HG3 MET 83 far 7 96 8 - 2.9-9.0 HB3 ARG 74 - HG3 MET 83 far 6 81 8 - 4.8-18.0 QE MET 83 - HG3 MET 383 far 5 100 5 - 4.9-34.7 HG2 ARG 78 - HG3 MET 383 far 5 99 5 - 3.9-68.2 HG LEU 86 - HG3 MET 383 far 5 60 8 - 2.4-61.7 HG LEU 86 - HG3 MET 83 far 5 60 8 - 3.3-8.1 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 6.5-59.6 QB LEU 84 - HG3 MET 383 far 0 81 0 - 6.7-44.8 HB2 ARG 108 - HG3 MET 383 far 0 95 0 - 6.8-71.7 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 8 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 MET 83 - HG3 MET 383 far 7 100 8 - 4.5-63.0 ?HB3 LEU 73 - HG3 MET 383 far 2 40 5 - 4.9-60.5 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.0-12.0 HB3 LEU 87 - HG3 MET 383 far 0 63 0 - 8.7-56.8 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.9-13.5 QB GLN 91 - HG3 MET 383 far 0 76 0 - 9.9-39.1 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 1 out of 8 assignments used, quality = 0.67: HB3 ARG 78 + HG3 MET 83 OK 67 85 80 99 1.7-12.1 2946/1.8=74...(10) ?HB3 LEU 73 - HG3 MET 83 poor 15 56 90 29 2.8-16.6 1645/3.4=18, 2946/1.8=13 HG3 ARG 70 - HG3 MET 83 far 11 85 13 - 1.8-17.6 HB3 ARG 78 - HG3 MET 383 far 6 85 8 - 3.3-66.6 QG ARG 108 - HG3 MET 383 far 4 85 5 - 5.0-51.9 ?HB3 LEU 73 - HG3 MET 383 far 3 56 5 - 4.9-60.5 HG3 ARG 70 - HG3 MET 383 far 0 85 0 - 7.2-58.1 QG ARG 108 - HG3 MET 83 far 0 85 0 - 9.8-22.0 Violated in 7 structures by 1.25 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 1.7-5.5 3004/2.9=88, 3002/1.8=65...(12) ?HB3 LEU 73 + HG3 MET 83 OK 76 95 90 88 2.8-16.6 2948/1.8=30, 1636/3.4=28...(9) QD1 LEU 87 + HG3 MET 83 OK 53 100 55 97 3.3-8.9 3133/2956=57...(12) QD1 LEU 87 - HG3 MET 383 far 5 100 5 - 4.6-32.8 ?HB3 LEU 73 - HG3 MET 383 far 5 95 5 - 4.9-60.5 QD2 LEU 89 - HG3 MET 383 far 0 100 0 - 7.3-36.2 QD1 LEU 84 - HG3 MET 383 far 0 100 0 - 7.3-32.7 QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 8.3-13.4 QD2 LEU 45 - HG3 MET 83 far 0 95 0 - 9.9-24.4 Violated in 2 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 73 + HG3 MET 83 OK 95 100 95 100 1.8-14.6 2.1/2956=89, 1635/3.4=78...(31) ?HB3 LEU 73 + HG3 MET 83 OK 28 39 90 80 2.8-16.6 2969/2.9=22...(11) QD1 LEU 73 - HG3 MET 383 far 8 100 8 - 5.4-31.1 ?HB3 LEU 73 - HG3 MET 383 far 2 39 5 - 4.9-60.5 HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 8.1-21.7 HB3 ARG 44 - HG3 MET 383 far 0 93 0 - 9.5-54.2 QD2 LEU 62 - HG3 MET 83 far 0 100 0 - 9.6-13.6 Violated in 3 structures by 0.52 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HG3 MET 83 OK 95 100 95 100 1.9-14.3 2937/3.4=76...(29) QD2 LEU 73 - HG3 MET 383 far 7 100 8 - 4.0-33.0 Violated in 2 structures by 0.49 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 HB2 MET 83 - HB3 MET 383 far 10 100 10 - 3.4-64.6 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 5.9-10.2 HG3 GLU 81 - HB3 MET 383 far 0 100 0 - 8.3-67.8 HG3 GLU 113 - HB3 MET 83 far 0 100 0 - 9.3-17.0 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 7 65 10 - 4.6-6.9 HG3 MET 83 - HB3 MET 383 far 5 100 5 - 4.5-63.0 QB GLU 85 - HB3 MET 383 far 3 65 5 - 3.0-48.8 QG GLU 90 - HB3 MET 383 far 0 97 0 - 5.9-44.6 QB GLU 67 - HB3 MET 83 far 0 63 0 - 8.6-17.2 QB GLN 71 - HB3 MET 83 far 0 98 0 - 8.8-19.5 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.2-13.2 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 6 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 7 100 8 - 3.0-63.0 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 6.6-18.9 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 7.2-57.1 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 7.8-20.8 HD3 ARG 44 - HB3 MET 383 far 0 96 0 - 8.9-57.1 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 2 out of 4 assignments used, quality = 0.99: ?HB3 LEU 73 + HB3 MET 83 OK 95 100 95 100 2.0-15.3 1894/2964=85...(8) QD2 LEU 87 + HB3 MET 83 OK 76 93 85 96 3.5-8.1 3134/2964=69...(10) QD2 LEU 87 - HB3 MET 383 far 9 93 10 - 5.7-34.1 ?HB3 LEU 73 - HB3 MET 383 far 5 100 5 - 5.4-60.4 Violated in 2 structures by 0.15 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 2 out of 4 assignments used, quality = 0.84: ?HB3 LEU 73 + HG2 MET 83 OK 79 100 80 99 2.8-15.7 1898/1.8=70...(8) QD2 LEU 87 + HG2 MET 83 OK 25 93 30 88 4.3-8.8 3134/2949=50...(11) ?HB3 LEU 73 - HG2 MET 383 far 2 100 3 - 5.3-60.6 QD2 LEU 87 - HG2 MET 383 far 0 93 0 - 7.2-32.8 Violated in 12 structures by 0.63 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 1.7-5.0 3004/1.8=95, 3025/4.5=55...(15) ?HB3 LEU 73 + HB3 MET 83 OK 73 95 88 87 2.0-15.3 2968/1.8=27, 2954/2.9=26...(10) QD1 LEU 87 + HB3 MET 83 OK 72 100 75 96 2.6-8.1 3133/2964=48...(12) QD1 LEU 87 - HB3 MET 383 far 5 100 5 - 3.4-33.8 ?HB3 LEU 73 - HB3 MET 383 far 5 95 5 - 5.4-60.4 QD1 LEU 84 - HB3 MET 383 far 0 100 0 - 5.9-34.5 QD2 LEU 89 - HB3 MET 383 far 0 100 0 - 6.1-37.5 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 6.8-12.2 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 2 out of 6 assignments used, quality = 0.96: QD1 LEU 73 + HB3 MET 83 OK 94 99 95 100 2.2-13.7 2.1/2964=75, 1924/3.0=66...(29) ?HB3 LEU 73 + HB3 MET 83 OK 26 39 88 78 2.0-15.3 2969/1.8=22...(10) QD1 LEU 73 - HB3 MET 383 far 10 99 10 - 4.7-33.0 ?HB3 LEU 73 - HB3 MET 383 far 2 39 5 - 5.4-60.4 HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 8.3-20.9 HB3 ARG 44 - HB3 MET 383 far 0 81 0 - 10.0-55.7 Violated in 2 structures by 0.42 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + HB3 MET 83 OK 94 99 95 100 1.7-13.1 1784/3.0=77, 2970/1.8=70...(26) QD2 LEU 73 - HB3 MET 383 far 7 99 8 - 4.0-34.6 Violated in 3 structures by 0.49 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 7 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 83 - HB2 MET 383 far 10 100 10 - 3.4-64.6 ?HB3 LEU 73 - HB2 MET 383 far 2 40 5 - 3.7-59.8 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 6.1-10.7 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 7.8-58.0 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 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 GLU 85 - HB2 MET 83 far 11 65 18 - 4.0-6.6 HG3 MET 83 - HB2 MET 383 far 5 100 5 - 3.5-62.4 QB GLU 85 - HB2 MET 383 far 3 65 5 - 4.2-48.2 QG GLU 90 - HB2 MET 383 far 0 97 0 - 7.0-44.0 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.6-13.1 QB GLU 67 - HB2 MET 83 far 0 63 0 - 8.7-18.0 QB GLN 71 - HB2 MET 83 far 0 98 0 - 8.8-20.4 QB GLN 71 - HB2 MET 383 far 0 98 0 - 9.8-36.0 HB2 LEU 68 - HB2 MET 83 far 0 95 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 97 100 98 100 1.6-4.7 3004=85, 3025/1078=62...(16) QD1 LEU 87 + HB2 MET 83 OK 80 100 83 97 2.0-7.3 3133/2970=47...(13) ?HB3 LEU 73 + HB2 MET 83 OK 74 95 88 88 2.3-16.5 2962/1.8=29, 2954/2.9=28...(11) QD1 LEU 87 - HB2 MET 383 far 5 100 5 - 3.5-33.3 ?HB3 LEU 73 - HB2 MET 383 far 5 95 5 - 3.7-59.8 QD1 LEU 84 - HB2 MET 383 far 2 100 3 - 5.8-34.1 QD2 LEU 89 - HB2 MET 383 far 0 100 0 - 6.2-36.9 QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 6.3-11.6 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.0-14.3 QD1 LEU 65 - HB2 MET 383 far 0 97 0 - 9.7-29.9 Violated in 1 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 7 assignments used, quality = 0.94: QD1 LEU 73 + HB2 MET 83 OK 92 99 93 100 1.8-14.5 2.1/2970=78, 1924/3.0=75...(31) ?HB3 LEU 73 + HB2 MET 83 OK 29 39 90 84 2.3-16.5 2963/1.8=22, 2955/2.9=20...(11) QD1 LEU 73 - HB2 MET 383 far 10 99 10 - 3.9-33.0 ?HB3 LEU 73 - HB2 MET 383 far 2 39 5 - 3.7-59.8 HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 8.3-22.0 HB3 ARG 44 - HB2 MET 383 far 0 81 0 - 9.3-55.1 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.7-12.6 Violated in 3 structures by 0.51 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HB2 MET 83 OK 95 100 95 100 1.5-14.1 2964/1.8=85, 2973/3.0=83...(28) QD2 LEU 73 - HB2 MET 383 far 15 100 15 - 2.9-34.0 Violated in 1 structures by 0.49 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.1-4.2 3.9=80, 3.4/1640=50...(12) QB GLU 85 + HA MET 83 OK 20 65 60 52 3.4-6.0 4.0/382=38, ~356=16, ~347=8 QB GLU 85 - HA MET 383 far 8 65 13 - 4.6-50.0 HG3 MET 83 - HA MET 383 far 8 100 8 - 3.1-65.0 QG GLU 90 - HA MET 383 far 0 97 0 - 7.3-45.7 QG GLU 90 - HA MET 83 far 0 97 0 - 8.3-12.9 Violated in 1 structures by 0.01 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 73 + HA MET 83 OK 89 99 90 100 3.1-16.0 1924=99, 2.1/2973=88...(23) ?HB3 LEU 73 + HA MET 83 OK 22 39 75 76 3.4-18.1 1777/2973=20...(7) QD1 LEU 73 - HA MET 383 far 10 99 10 - 4.4-33.5 ?HB3 LEU 73 - HA MET 383 far 2 39 5 - 4.5-62.4 HB3 ARG 44 - HA MET 83 far 0 81 0 - 8.8-23.8 HB3 ARG 44 - HA MET 383 far 0 81 0 - 9.9-57.0 Violated in 7 structures by 0.68 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 73 + HA MET 83 OK 87 100 88 100 1.8-15.4 1784=93, 3.2/2974=61...(23) QD2 LEU 73 - HA MET 383 far 5 100 5 - 2.2-35.4 Violated in 5 structures by 0.80 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 poor 6 93 25 27 3.4-18.1 1074/3.0=8, 1080/3.5=7...(7) ?HB3 LEU 73 - HA MET 383 far 5 93 5 - 4.5-62.4 Violated in 20 structures by 1.83 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.76: QD2 LEU 86 + HA MET 83 OK 76 98 85 91 1.7-5.8 2.1/3062=73, 3077/382=52...(4) QD2 LEU 86 - HA MET 383 far 17 98 18 - 1.8-38.0 QG1 VAL 77 - HA MET 83 far 5 100 5 - 2.5-15.6 ?HB3 LEU 73 - HA MET 383 far 5 100 5 - 4.5-62.4 QG2 VAL 77 - HA MET 83 lone 4 95 23 16 1.7-13.8 2802/2812=16 QG2 VAL 77 - HA MET 383 far 0 95 0 - 5.9-43.5 QG1 VAL 88 - HA MET 83 far 0 99 0 - 6.0-9.0 QG1 VAL 77 - HA MET 383 far 0 100 0 - 8.1-42.7 QG1 VAL 88 - HA MET 383 far 0 99 0 - 9.4-36.1 Violated in 12 structures by 0.87 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 3 out of 14 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 1.7-4.2 1640=93, 1648/3.0=49...(11) HB2 LEU 86 + HA MET 83 OK 45 96 58 81 2.8-6.4 3.2/3062=44, 3.2/2975=40...(4) HG LEU 86 + HA MET 83 OK 34 60 65 87 2.4-6.3 2.1/3062=56, 2.1/2975=50...(5) HG2 ARG 78 - HA MET 83 poor 20 99 20 - 3.2-14.4 QB LEU 84 - HA MET 83 far 12 81 15 - 4.5-5.7 HB2 LEU 86 - HA MET 383 far 10 96 10 - 2.9-65.8 QE MET 83 - HA MET 383 far 5 100 5 - 1.7-37.1 HG LEU 86 - HA MET 383 far 5 60 8 - 2.3-64.1 HG2 ARG 78 - HA MET 383 far 0 99 0 - 6.3-70.1 QB LEU 84 - HA MET 383 far 0 81 0 - 7.0-46.7 HB3 ARG 74 - HA MET 83 far 0 81 0 - 7.7-18.4 HB3 ARG 74 - HA MET 383 far 0 81 0 - 8.6-62.0 HB2 ARG 108 - HA MET 83 far 0 95 0 - 9.1-22.5 HB2 ARG 108 - HA MET 383 far 0 95 0 - 9.6-74.5 Violated in 4 structures by 0.05 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 2 out of 14 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 99 100 100 99 1.5-3.4 4.2=65, 1640/3.0=57...(14) QB LEU 84 + HB2 MET 83 OK 64 81 80 99 3.3-5.8 2.5/3004=58, 3.4/1078=44...(19) HB2 LEU 86 - HB2 MET 83 poor 19 96 20 - 3.0-7.5 HG LEU 86 - HB2 MET 83 poor 12 60 20 - 2.5-7.8 QE MET 83 - HB2 MET 383 far 7 100 8 - 3.9-36.1 HG2 ARG 78 - HB2 MET 83 far 7 99 8 - 4.4-14.3 HB2 LEU 86 - HB2 MET 383 far 7 96 8 - 4.0-64.2 HG LEU 86 - HB2 MET 383 far 5 60 8 - 1.9-61.5 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 5.8-17.6 HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 6.1-67.4 QB LEU 84 - HB2 MET 383 far 0 81 0 - 7.1-44.3 HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 7.2-59.4 HB2 ARG 108 - HB2 MET 383 far 0 95 0 - 8.2-72.4 HG3 PRO 109 - HB2 MET 383 far 0 63 0 - 9.2-66.0 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 3.5=100 H ARG 78 - HA MET 83 poor 17 85 20 - 3.5-14.0 H LEU 84 - HA MET 383 far 5 100 5 - 5.1-64.7 H ARG 78 - HA MET 383 far 0 85 0 - 7.5-69.8 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 2.7-2.9 3.0=100 H MET 83 - HA MET 383 far 9 87 10 - 3.6-67.9 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 2 out of 5 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 1.7-5.4 1078/2.9=73, 353/2981=63...(19) H ARG 78 + HG3 MET 83 OK 54 85 70 91 2.2-13.9 1022/1.8=66, 4.1/2953=44...(7) H ARG 78 - HG3 MET 383 far 4 85 5 - 4.7-68.0 H LEU 84 - HG3 MET 383 far 2 100 3 - 5.4-61.9 H ARG 108 - HG3 MET 383 far 0 60 0 - 9.1-70.3 Violated in 3 structures by 0.07 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 1.6-4.6 1068/1.8=94, 1648/3.4=67...(15) H MET 83 - HG3 MET 383 far 2 97 3 - 2.9-65.0 Violated in 4 structures by 0.03 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: H GLU 85 + HG2 MET 83 OK 98 99 100 99 3.8-6.6 356/1068=71, 1083/2.9=70...(7) H GLN 82 + HG2 MET 83 OK 84 92 95 96 3.2-7.1 338/1068=83, 1061/2.9=41...(7) H GLU 85 - HG2 MET 383 far 7 99 8 - 6.2-64.0 H GLN 82 - HG2 MET 383 far 5 92 5 - 5.3-66.4 Violated in 1 structures by 0.01 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 5 assignments used, quality = 0.99: H LEU 84 + HG2 MET 83 OK 97 97 100 100 2.3-4.9 348/1068=76, 1078/2.9=73...(19) H ARG 78 + HG2 MET 83 OK 75 97 78 100 2.9-12.5 1022=97, 4.1/2946=52...(8) H ARG 78 - HG2 MET 383 far 5 97 5 - 4.4-68.0 H LEU 84 - HG2 MET 383 far 2 97 3 - 6.1-61.9 H ARG 108 - HG2 MET 383 far 0 81 0 - 8.6-70.4 Violated in 1 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.6-4.4 1068=100, 2981/1.8=67...(15) H MET 83 - HG2 MET 383 far 5 100 5 - 4.5-65.0 Violated in 1 structures by 0.01 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.98: H LEU 84 + HB3 MET 83 OK 97 97 100 100 1.8-4.3 4.5=81, 1078/1.8=78...(18) H ARG 78 + HB3 MET 83 OK 23 97 35 69 4.0-12.0 1022/2.9=52, 2980/2.9=19...(4) H LEU 84 - HB3 MET 383 far 5 97 5 - 4.7-64.1 H ARG 78 - HB3 MET 383 far 0 97 0 - 6.6-67.8 H ARG 108 - HB3 MET 383 far 0 81 0 - 9.7-70.6 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.7 4.1=100 H MET 83 - HB3 MET 383 far 7 97 8 - 4.4-66.6 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 5 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 1.4-4.3 4.5=83, 2985/1.8=61...(19) H ARG 78 - HB2 MET 83 poor 14 85 25 68 4.5-13.6 1022/2.9=46, 2980/2.9=19...(5) H LEU 84 - HB2 MET 383 far 0 100 0 - 5.8-63.9 H ARG 78 - HB2 MET 383 far 0 85 0 - 6.5-67.2 H ARG 108 - HB2 MET 383 far 0 60 0 - 9.4-69.9 Violated in 1 structures by 0.01 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.1-3.6 4.1=100 H MET 83 - HB2 MET 383 far 7 100 8 - 3.9-66.0 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 2 out of 8 assignments used, quality = 0.90: HA LEU 84 + HB3 MET 83 OK 71 71 100 100 3.9-5.6 2.9/2985=57, ~1078=49...(16) HA LYS 80 + HB3 MET 83 OK 66 100 73 91 3.1-7.7 2903/4.1=47, 2991/1.8=40...(7) HA LYS 80 - HB3 MET 383 far 5 100 5 - 3.5-65.6 HA LEU 84 - HB3 MET 383 far 4 71 5 - 5.3-62.0 HA ARG 66 - HB3 MET 83 far 0 96 0 - 6.7-16.4 HD3 PRO 112 - HB3 MET 83 far 0 87 0 - 6.9-11.2 HD3 PRO 112 - HB3 MET 383 far 0 87 0 - 7.6-62.9 HA ARG 66 - HB3 MET 383 far 0 96 0 - 9.1-59.1 Violated in 7 structures by 0.11 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 8 assignments used, quality = 0.92: HA LYS 80 + HB2 MET 83 OK 73 100 78 94 2.1-7.8 2903/4.1=47...(8) HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.6-5.6 2.9/1078=68, 3.8/3004=59...(15) HA LYS 80 - HB2 MET 383 far 5 100 5 - 3.0-65.1 HA ARG 66 - HB2 MET 83 far 0 96 0 - 6.0-17.1 HA LEU 84 - HB2 MET 383 far 0 71 0 - 6.2-61.4 HD3 PRO 112 - HB2 MET 83 far 0 87 0 - 6.2-10.5 HA ARG 66 - HB2 MET 383 far 0 96 0 - 8.1-58.5 HD3 PRO 112 - HB2 MET 383 far 0 87 0 - 9.1-62.3 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 84 OK 46 100 58 80 2.5-7.1 3123/812=30...(10) ?HB3 LEU 73 - HG LEU 84 poor 19 95 20 - 2.3-16.0 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 4.7-10.5 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 5.6-12.2 QD2 LEU 89 - HG LEU 384 far 0 99 0 - 5.6-36.5 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 5.8-29.5 QD1 LEU 87 - HG LEU 384 far 0 100 0 - 7.9-32.6 QD1 LEU 84 - HG LEU 384 far 0 100 0 - 9.7-33.4 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 1 out of 8 assignments used, quality = 0.92: QD1 LEU 73 + HG LEU 84 OK 92 100 93 100 1.8-14.1 2997/2.1=79, ~3067=47...(21) ?HB3 LEU 73 - HG LEU 84 poor 10 39 55 47 2.3-16.0 1081/3022=15...(5) QD1 LEU 73 - HG LEU 384 far 5 100 5 - 4.0-31.8 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.2-10.6 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 6.6-32.8 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 8.1-21.1 HB3 ARG 44 - HG LEU 384 far 0 89 0 - 8.4-54.2 Violated in 7 structures by 0.69 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 2 out of 22 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 99 100 100 99 1.9-2.6 2.5=92, 321/2.1=46...(21) QE MET 83 + QD1 LEU 84 OK 59 93 75 84 1.6-4.9 1636=39, 1635/2997=20...(16) HG2 ARG 70 - QD1 LEU 84 poor 20 92 33 66 2.2-10.9 2574=28, 1193/2996=17...(9) QD LYS 80 - QD1 LEU 384 far 4 87 5 - 3.5-20.6 HG2 ARG 70 - QD1 LEU 384 far 2 92 3 - 3.4-30.0 QD LYS 80 - QD1 LEU 84 far 2 87 3 - 3.4-9.1 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.0-7.3 QE MET 83 - QD1 LEU 384 far 0 93 0 - 5.2-11.2 HB2 ARG 108 - QD1 LEU 384 far 0 100 0 - 5.4-41.4 HG LEU 89 - QD1 LEU 384 far 0 63 0 - 5.5-35.2 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 5.5-34.3 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.9-11.7 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 6.6-10.5 HG3 PRO 109 - QD1 LEU 384 far 0 97 0 - 6.7-36.0 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.0-10.8 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 7.0-36.8 HB2 LEU 62 - QD1 LEU 384 far 0 99 0 - 7.7-29.9 HG3 PRO 109 - QD1 LEU 84 far 0 97 0 - 7.9-15.3 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 8.3-18.0 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 8.4-18.0 Violated in 3 structures by 0.02 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 HG3 PRO 112 - QD1 LEU 84 far 3 100 3 - 3.7-8.2 HG LEU 87 - QD1 LEU 84 far 2 95 3 - 3.8-7.5 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.2-7.3 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 4.8-13.3 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 4.8-32.0 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 6.7-30.1 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 7.8-10.6 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 8.0-29.4 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 8.9-21.8 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 9.0-31.5 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 9.7-33.4 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.79: HA ARG 70 + QD1 LEU 84 OK 79 98 90 90 1.6-12.6 1193/2574=35...(13) HA ARG 70 - QD1 LEU 384 far 5 98 5 - 4.0-29.5 HD3 PRO 109 - QD1 LEU 384 far 0 68 0 - 6.3-37.6 HD3 PRO 109 - QD1 LEU 84 far 0 68 0 - 9.1-16.7 Violated in 6 structures by 0.75 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 8 assignments used, quality = 0.91: QD1 LEU 73 + QD1 LEU 84 OK 91 100 95 95 1.5-11.0 2.1/3067=41, 1918=35...(22) ?HB3 LEU 73 - QD1 LEU 84 poor 16 39 90 45 1.8-12.5 1777/3067=12, 2939/2.5=7...(10) QD1 LEU 73 - QD1 LEU 384 far 5 100 5 - 3.4-08.3 ?HB3 LEU 73 - QD1 LEU 384 far 2 39 5 - 3.6-30.5 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 6.2-8.6 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 6.7-09.0 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 6.8-16.7 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 8.2-26.6 Violated in 5 structures by 0.62 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 2 out of 14 assignments used, quality = 0.88: QG1 VAL 88 + QB LEU 84 OK 81 95 100 86 1.5-4.3 3.2/3138=35, 2.1/3001=34...(9) QD2 LEU 86 + QB LEU 84 OK 36 100 45 79 3.0-7.1 3077/3009=47...(6) ?HB3 LEU 73 - QB LEU 384 far 5 100 5 - 2.4-42.4 QG2 VAL 77 - QB LEU 84 far 5 99 5 - 4.2-13.5 QG1 VAL 77 - QB LEU 84 far 5 98 5 - 4.2-14.9 QD2 LEU 86 - QB LEU 384 far 0 100 0 - 6.1-21.1 QG2 VAL 77 - QB LEU 384 far 0 99 0 - 6.4-25.5 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 6.9-19.0 QD2 LEU 118 - QB LEU 384 far 0 81 0 - 7.0-24.9 QG1 VAL 77 - QB LEU 384 far 0 98 0 - 7.5-24.9 QQG VAL 104 - QB LEU 84 far 0 78 0 - 8.1-11.3 QQG VAL 104 - QB LEU 384 far 0 78 0 - 8.5-08.2 QD2 LEU 118 - QB LEU 84 far 0 81 0 - 9.5-13.4 Violated in 5 structures by 0.09 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 9 assignments used, quality = 0.00: HB3 LEU 65 - QB LEU 84 far 17 100 18 - 4.5-16.5 ?HB3 LEU 73 - QB LEU 84 poor 9 83 28 38 2.5-16.2 3169/2.5=18, 3170=16...(4) ?HB3 LEU 73 - QB LEU 384 far 4 83 5 - 2.4-42.4 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.3-7.7 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 5.5-7.2 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 6.2-39.3 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 6.2-45.2 HB3 LEU 86 - QB LEU 384 far 0 96 0 - 8.3-43.2 HB3 LEU 93 - QB LEU 84 far 0 85 0 - 9.0-12.7 Violated in 17 structures by 0.98 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 2 out of 8 assignments used, quality = 0.77: HB2 MET 83 + QB LEU 84 OK 70 76 93 100 3.3-5.8 3004/2.5=80...(20) HG3 GLU 81 + QB LEU 84 OK 25 76 53 62 3.2-9.0 3028/2.5=48, 1083/4.0=16...(4) HB VAL 77 - QB LEU 84 far 2 99 3 - 5.3-17.2 HG3 GLU 113 - QB LEU 84 far 2 65 3 - 5.6-11.5 HB2 MET 83 - QB LEU 384 far 0 76 0 - 7.1-44.3 HG3 GLU 113 - QB LEU 384 far 0 65 0 - 7.7-43.5 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 8.2-48.3 HB VAL 77 - QB LEU 384 far 0 99 0 - 9.8-50.0 Violated in 12 structures by 0.24 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 2 out of 5 assignments used, quality = 0.84: HB VAL 88 + QB LEU 84 OK 69 71 100 97 1.6-4.3 1084/4.0=59, 2.1/2998=56...(9) HB2 LEU 87 + QB LEU 84 OK 50 81 63 99 3.0-7.0 4.1/3011=46, 3131/2.5=41...(20) HG2 GLU 67 - QB LEU 84 far 0 68 0 - 6.7-19.1 HG2 GLU 67 - QB LEU 384 far 0 68 0 - 8.5-35.6 HB VAL 88 - QB LEU 384 far 0 71 0 - 9.5-42.2 Violated in 0 structures by 0.00 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.88: HG2 MET 83 + QD1 LEU 84 OK 81 100 83 98 1.9-6.6 2.9/3004=66, 3.4/1636=37...(13) HB2 CYS 69 + QD1 LEU 84 OK 38 97 60 65 1.9-14.8 2563=23, 1.8/2560=20...(6) HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 5.8-16.9 HG2 MET 83 - QD1 LEU 384 far 0 100 0 - 6.2-32.7 HB2 CYS 69 - QD1 LEU 384 far 0 97 0 - 6.5-27.8 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 8.3-27.7 HB3 PHE 50 - QD1 LEU 84 far 0 73 0 - 9.2-17.2 Violated in 16 structures by 0.28 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 6.2-12.7 HG2 GLU 67 - QD1 LEU 84 far 0 89 0 - 6.5-15.9 HG2 GLU 76 - QD1 LEU 384 far 0 57 0 - 9.2-37.4 HG2 GLU 67 - QD1 LEU 384 far 0 89 0 - 9.6-25.2 Violated in 20 structures by 3.35 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.81: HB2 MET 83 + QD1 LEU 84 OK 81 85 98 97 1.6-4.7 1078/3025=40...(15) HG3 GLU 81 - QD1 LEU 84 far 11 85 13 - 4.0-9.7 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 5.3-12.6 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 5.5-13.8 HB2 MET 83 - QD1 LEU 384 far 0 85 0 - 5.8-34.1 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 7.6-33.1 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 8.9-37.6 Violated in 6 structures by 0.23 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 2 out of 4 assignments used, quality = 0.89: HG2 MET 83 + QB LEU 84 OK 83 87 95 100 4.1-6.7 2.9/3000=64, ~3004=60...(25) HB2 CYS 69 + QB LEU 84 OK 36 73 85 57 2.6-18.5 3002/2.5=26, ~2560=23...(4) HB2 CYS 69 - QB LEU 384 far 4 73 5 - 3.9-38.0 HG2 MET 83 - QB LEU 384 far 0 87 0 - 7.7-44.8 Violated in 10 structures by 0.23 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 11 assignments used, quality = 0.67: HD2 PRO 75 + QD1 LEU 84 OK 67 100 70 96 1.5-10.8 3.6/3007=42...(13) HB3 SER 111 - QD1 LEU 84 far 12 97 13 - 3.3-10.8 HB3 SER 111 - QD1 LEU 384 far 5 97 5 - 4.6-35.1 HD2 PRO 75 - QD1 LEU 384 far 2 100 3 - 4.3-32.1 HB3 SER 79 - QD1 LEU 84 far 2 99 3 - 5.1-9.5 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 5.4-10.0 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 5.7-15.9 HA GLN 71 - QD1 LEU 384 far 0 68 0 - 7.9-26.3 HA PRO 112 - QD1 LEU 384 far 0 71 0 - 8.7-32.3 HA PHE 92 - QD1 LEU 84 far 0 96 0 - 9.4-11.4 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 9.6-39.2 Violated in 11 structures by 0.92 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.51: HA PRO 75 + QD1 LEU 84 OK 51 99 55 94 3.1-9.7 3.6/3006=56, 2.2/2697=34...(8) HA PRO 75 - QD1 LEU 384 far 5 99 5 - 4.0-33.6 HA ARG 108 - QD1 LEU 384 far 3 68 5 - 5.1-39.3 HA GLN 107 - QD1 LEU 384 far 0 93 0 - 8.1-40.9 HA ARG 108 - QD1 LEU 84 far 0 68 0 - 8.7-17.2 HA ALA 61 - QD1 LEU 84 far 0 71 0 - 9.6-15.6 Violated in 19 structures by 1.87 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 67 - QB LEU 84 far 9 93 10 - 4.5-16.8 HA GLU 76 - QB LEU 84 far 7 100 8 - 2.3-12.9 HA GLU 67 - QB LEU 384 far 0 93 0 - 6.2-38.2 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.3-6.9 HA LEU 86 - QB LEU 384 far 0 99 0 - 7.9-44.5 HA GLU 76 - QB LEU 384 far 0 100 0 - 9.3-46.5 Violated in 18 structures by 1.36 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + QB LEU 84 OK 97 99 98 100 3.9-5.3 383/2.5=54, 358/4.0=49...(15) HZ PHE 47 - QB LEU 84 far 11 90 13 - 4.6-18.3 HD1 TRP 72 - QB LEU 384 far 4 85 5 - 5.0-39.6 HZ PHE 47 - QB LEU 384 far 0 90 0 - 5.5-39.0 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 5.9-19.9 H LEU 86 - QB LEU 384 far 0 99 0 - 8.5-44.6 Violated in 20 structures by 0.45 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.96: H LEU 87 + QB LEU 84 OK 96 97 100 100 3.9-4.8 3017/2.5=65, 359/3009=61...(15) H LEU 87 - QB LEU 384 far 0 97 0 - 9.8-42.6 Violated in 15 structures by 0.19 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 2.1-3.5 4.0=82, 355/3013=59...(14) H GLN 82 - QB LEU 84 poor 12 73 33 51 4.1-7.7 4.6/3014=29, 354/3013=15...(7) HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.1-21.2 H GLU 85 - QB LEU 384 far 0 100 0 - 8.9-45.8 HE21 GLN 71 - QB LEU 384 far 0 97 0 - 9.0-33.4 H GLN 82 - QB LEU 384 far 0 73 0 - 9.7-47.9 H ALA 43 - QB LEU 384 far 0 92 0 - 9.7-33.1 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 = 0.99: H LEU 84 + QB LEU 84 OK 99 100 100 100 2.1-3.0 3.4=87, 3025/2.5=56...(20) H ARG 78 - QB LEU 84 far 0 68 0 - 5.0-14.0 H ARG 78 - QB LEU 384 far 0 68 0 - 8.2-48.9 H LEU 84 - QB LEU 384 far 0 100 0 - 9.9-43.9 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 3.8-5.6 353/3013=82, 356/4.0=54...(13) H MET 83 - QB LEU 384 far 0 90 0 - 8.4-46.7 Violated in 8 structures by 0.22 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 2.6-4.3 3020/2.5=77, 364/3011=75...(15) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.96: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.0-4.5 3009/2.5=89, 383=86...(14) HZ PHE 47 + HA LEU 84 OK 46 73 80 79 4.9-22.1 296/3128=37, 321/3020=31...(5) HD1 TRP 72 - HA LEU 84 far 5 65 8 - 6.0-23.3 HZ PHE 47 - HA LEU 384 far 4 73 5 - 6.2-55.4 HD1 TRP 72 - HA LEU 384 far 3 65 5 - 5.6-55.4 H LEU 86 - HA LEU 384 far 0 93 0 - 7.6-61.6 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 3.0-3.8 3011/2.5=66...(14) H LEU 87 - HA LEU 384 far 0 85 0 - 8.7-59.4 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 4 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.4-3.6 3.5=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.3-7.6 H GLU 85 - HA LEU 384 far 0 100 0 - 9.0-62.9 H GLN 82 - HA LEU 384 far 0 73 0 - 9.7-65.4 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.3-2.9 2.9=100 H ARG 78 - HA LEU 84 far 0 68 0 - 6.9-15.4 H LEU 84 - HA LEU 384 far 0 100 0 - 9.4-60.9 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 2.3-3.9 3098/3123=70...(15) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.96: H GLU 85 + HG LEU 84 OK 96 97 100 99 2.3-5.2 3024/2.1=73, 1087/2.5=64...(7) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 8.5-21.2 H GLU 85 - HG LEU 384 far 0 97 0 - 9.2-63.9 Violated in 12 structures by 0.46 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 99 1.6-4.5 3025/2.1=72, 3013/2.5=68...(10) H ARG 78 - HG LEU 84 far 0 68 0 - 7.1-13.6 Violated in 11 structures by 0.22 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.91: H LEU 86 + QD1 LEU 84 OK 91 93 98 100 4.1-6.0 3009/2.5=81...(12) HD1 TRP 72 - QD1 LEU 84 poor 15 65 23 - 4.7-16.1 HZ PHE 47 - QD1 LEU 84 poor 15 73 20 - 5.0-14.8 H LEU 86 - QD1 LEU 384 far 0 93 0 - 6.5-33.9 HD1 TRP 72 - QD1 LEU 384 far 0 65 0 - 7.2-28.4 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 7.5-28.6 Violated in 15 structures by 0.32 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 1.6-4.5 3021/2.1=70, 355/3025=65...(14) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.0-17.7 H GLU 85 - QD1 LEU 384 far 0 97 0 - 7.3-34.6 H ALA 43 - QD1 LEU 84 far 0 73 0 - 8.2-20.5 H ALA 42 - QD1 LEU 84 far 0 99 0 - 9.2-22.0 Violated in 10 structures by 0.14 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 1.4-3.1 3013/2.5=62, 3022/2.1=60...(20) H ARG 78 - QD1 LEU 84 far 0 68 0 - 5.8-10.7 H ARG 78 - QD1 LEU 384 far 0 68 0 - 6.5-36.6 H LEU 84 - QD1 LEU 384 far 0 100 0 - 8.5-33.7 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.84: H GLN 71 + QD1 LEU 84 OK 61 93 68 97 4.2-15.1 3.5/2996=69, 285/2574=50...(9) H ARG 74 + QD1 LEU 84 OK 58 63 95 98 2.0-13.1 4.8/3006=46, 4.9/3067=45...(14) H ARG 74 - QD1 LEU 384 far 3 63 5 - 4.7-30.5 H GLN 71 - QD1 LEU 384 far 0 93 0 - 6.8-26.6 Violated in 7 structures by 0.50 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 1 out of 6 assignments used, quality = 0.48: H ARG 66 + QD1 LEU 84 OK 48 87 68 81 4.2-12.7 3.0/2431=48, 3.4/2427=25...(6) H LEU 65 - QD1 LEU 84 far 0 60 0 - 6.5-14.3 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 6.5-16.9 H ARG 66 - QD1 LEU 384 far 0 87 0 - 6.8-28.6 HE ARG 44 - QD1 LEU 384 far 0 71 0 - 8.3-27.5 H LEU 65 - QD1 LEU 384 far 0 60 0 - 8.9-26.8 Violated in 19 structures by 1.65 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 84 - HG3 GLU 81 poor 17 96 30 60 4.0-9.7 1046/2913=42...(4) ?HB3 LEU 73 - HG3 GLU 81 far 5 96 5 - 2.3-16.3 QD2 LEU 89 - HG3 GLU 381 far 5 93 5 - 4.2-40.5 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 5.9-10.8 QD1 LEU 65 - HG3 GLU 81 far 0 100 0 - 6.4-17.5 QD2 LEU 89 - HG3 GLU 81 far 0 93 0 - 6.5-13.4 QD1 LEU 87 - HG3 GLU 381 far 0 96 0 - 7.6-36.9 QD1 LEU 65 - HG3 GLU 381 far 0 100 0 - 8.4-33.7 Violated in 18 structures by 1.36 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 1 out of 19 assignments used, quality = 0.27: QD2 LEU 89 + HG2 GLU 85 OK 27 56 68 71 1.9-7.9 3182/1.8=32, ~3180=23...(5) QD1 LEU 84 - HG2 GLU 81 far 17 96 18 - 3.3-9.5 QD1 LEU 84 - HG2 GLU 85 poor 12 58 20 - 2.5-7.7 QD2 LEU 89 - HG2 GLU 381 far 9 93 10 - 4.4-41.1 ?HB3 LEU 73 - HG2 GLU 81 far 5 96 5 - 3.8-17.7 QD1 LEU 87 - HG2 GLU 85 far 3 58 5 - 5.5-8.8 QD1 LEU 87 - HG2 GLU 81 far 2 96 3 - 5.1-11.8 QD2 LEU 89 - HG2 GLU 385 far 1 56 3 - 5.2-39.5 QD1 LEU 84 - HG2 GLU 385 far 0 58 0 - 6.0-36.0 QD1 LEU 87 - HG2 GLU 381 far 0 96 0 - 6.2-37.4 QD2 LEU 89 - HG2 GLU 81 far 0 93 0 - 6.6-14.2 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 7.0-12.0 QD1 LEU 65 - HG2 GLU 81 far 0 100 0 - 7.0-17.7 QD1 LEU 65 - HG2 GLU 381 far 0 100 0 - 7.6-34.5 QD1 LEU 65 - HG2 GLU 385 far 0 65 0 - 7.9-32.9 QD1 LEU 87 - HG2 GLU 385 far 0 58 0 - 7.9-36.0 QD1 LEU 84 - HG2 GLU 381 far 0 96 0 - 8.6-37.4 Violated in 15 structures by 1.19 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 13 assignments used, quality = 0.81: QG1 VAL 88 + HG3 GLU 85 OK 81 98 88 95 3.1-7.2 3031/1.8=64...(7) QD1 LEU 93 - HG3 GLU 85 far 15 85 18 - 3.6-9.3 QG1 VAL 77 - HG3 GLU 85 far 5 95 5 - 3.3-16.3 QD2 LEU 86 - HG3 GLU 85 lone 3 68 30 13 3.4-7.9 1090/3037=10, 3031/1.8=3 QG1 VAL 88 - HG3 GLU 385 far 2 98 3 - 4.7-36.3 QD1 LEU 118 - HG3 GLU 85 far 0 90 0 - 6.0-12.2 QG1 VAL 77 - HG3 GLU 385 far 0 95 0 - 7.0-43.7 QD2 LEU 86 - HG3 GLU 385 far 0 68 0 - 7.1-37.9 QD2 LEU 118 - HG3 GLU 85 far 0 100 0 - 8.0-12.5 QD1 LEU 93 - HG3 GLU 385 far 0 85 0 - 8.1-39.1 QD1 LEU 118 - HG3 GLU 385 far 0 90 0 - 9.9-41.8 Violated in 14 structures by 0.59 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 1 out of 24 assignments used, quality = 0.87: QG1 VAL 88 + HG2 GLU 85 OK 87 98 90 98 3.0-6.8 3030/1.8=82, 3032/326=67...(6) QG1 VAL 77 - HG2 GLU 85 far 9 95 10 - 1.8-16.0 QD2 LEU 86 - HG2 GLU 81 poor 8 37 23 - 3.4-11.5 QD1 LEU 93 - HG2 GLU 85 far 6 85 8 - 4.5-9.5 QD2 LEU 86 - HG2 GLU 85 lone 4 68 40 15 4.0-8.3 1090/1085=12, 3030/1.8=3 ?HB3 LEU 73 - HG2 GLU 81 far 3 65 5 - 3.8-17.7 QG1 VAL 88 - HG2 GLU 81 far 3 61 5 - 5.3-11.1 QG1 VAL 88 - HG2 GLU 385 far 2 98 3 - 4.8-37.0 QD1 LEU 93 - HG2 GLU 381 far 2 49 5 - 5.0-41.2 QG1 VAL 88 - HG2 GLU 381 far 2 61 3 - 4.3-38.4 QG1 VAL 77 - HG2 GLU 81 far 1 57 3 - 5.8-15.0 QD2 LEU 86 - HG2 GLU 381 far 1 37 3 - 5.8-40.6 QD1 LEU 118 - HG2 GLU 85 far 0 90 0 - 6.6-12.0 QG1 VAL 77 - HG2 GLU 385 far 0 95 0 - 6.8-43.6 QD1 LEU 93 - HG2 GLU 81 far 0 49 0 - 7.2-16.0 QD2 LEU 86 - HG2 GLU 385 far 0 68 0 - 7.3-39.1 QD1 LEU 118 - HG2 GLU 381 far 0 53 0 - 7.7-43.8 QD1 LEU 93 - HG2 GLU 385 far 0 85 0 - 7.9-39.5 QD2 LEU 118 - HG2 GLU 85 far 0 100 0 - 8.2-12.7 QD1 LEU 118 - HG2 GLU 81 far 0 53 0 - 8.7-17.9 QD2 LEU 118 - HG2 GLU 81 far 0 65 0 - 8.8-20.4 QD2 LEU 118 - HG2 GLU 381 far 0 65 0 - 9.0-45.2 Violated in 19 structures by 1.04 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 10 assignments used, quality = 0.85: QG1 VAL 88 + HA GLU 85 OK 85 90 95 99 1.8-5.4 2.1/3151=72, 3033/2.5=47...(10) QG1 VAL 77 - HA GLU 85 far 4 83 5 - 4.3-15.6 QD1 LEU 93 - HA GLU 85 far 2 96 3 - 5.0-8.0 QG1 VAL 88 - HA GLU 385 far 0 90 0 - 6.1-34.9 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 7.2-11.8 QG1 VAL 77 - HA GLU 385 far 0 83 0 - 8.5-41.9 QD2 LEU 118 - HA GLU 85 far 0 99 0 - 9.5-12.4 QD1 LEU 93 - HA GLU 385 far 0 96 0 - 9.7-37.7 Violated in 6 structures by 0.17 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 11 assignments used, quality = 0.86: QG1 VAL 88 + QB GLU 85 OK 86 90 95 100 3.6-6.8 3032/2.5=85, 3030/2.5=76...(10) QD1 LEU 93 - QB GLU 85 far 14 96 15 - 4.9-8.0 QG1 VAL 77 - QB GLU 85 far 10 83 13 - 2.6-12.9 QG1 VAL 88 - QB GLU 385 far 2 90 3 - 5.0-21.8 QG1 VAL 77 - QB GLU 385 far 0 83 0 - 6.5-28.0 QD1 LEU 93 - QB GLU 385 far 0 96 0 - 7.1-24.3 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 7.2-11.3 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 8.8-11.8 QD1 LEU 118 - QB GLU 385 far 0 98 0 - 9.5-26.6 Violated in 14 structures by 0.53 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 11 assignments used, quality = 0.00: HA SER 79 - HG2 GLU 81 poor 13 52 25 - 5.0-9.7 HB2 SER 79 - HG2 GLU 81 poor 8 52 50 30 2.3-7.7 344/5.0=23, 342/3040=9 HA PRO 109 - HG2 GLU 85 far 5 100 5 - 6.1-11.4 HA SER 79 - HG2 GLU 85 far 4 89 5 - 5.6-13.0 HB2 SER 79 - HG2 GLU 385 far 2 89 3 - 5.0-72.7 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 6.3-13.0 HA SER 79 - HG2 GLU 385 far 0 89 0 - 7.1-72.3 HA PRO 109 - HG2 GLU 81 far 0 65 0 - 7.7-19.5 HA PRO 109 - HG2 GLU 381 far 0 65 0 - 8.0-74.7 HA PRO 109 - HG2 GLU 385 far 0 100 0 - 9.0-72.7 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 9.3-74.2 Violated in 14 structures by 0.66 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 6 assignments used, quality = 0.00: HA PRO 109 - HG3 GLU 85 far 8 100 8 - 6.2-11.8 HB2 SER 79 - HG3 GLU 385 far 4 89 5 - 4.9-71.9 HB2 SER 79 - HG3 GLU 85 far 0 89 0 - 6.9-13.9 HA SER 79 - HG3 GLU 85 far 0 89 0 - 6.9-14.3 HA SER 79 - HG3 GLU 385 far 0 89 0 - 7.5-71.6 HA PRO 109 - HG3 GLU 385 far 0 100 0 - 8.7-72.3 Violated in 19 structures by 2.18 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.93: H SER 111 + HG3 GLU 85 OK 93 100 95 98 2.6-8.3 3041/2.5=75, 3039/1.8=74...(9) H SER 111 - HG3 GLU 385 far 2 100 3 - 5.3-69.0 H GLN 107 - HG3 GLU 85 far 0 98 0 - 8.8-16.6 Violated in 6 structures by 0.29 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 2.4-4.3 1085/1.8=76, 2.9/1389=64...(7) H GLU 114 - HG3 GLU 85 far 4 76 5 - 4.6-8.9 H GLN 82 - HG3 GLU 385 far 2 100 3 - 3.9-70.3 H GLN 82 - HG3 GLU 85 far 2 100 3 - 4.9-10.5 H GLU 85 - HG3 GLU 385 far 0 83 0 - 6.0-67.3 H GLU 114 - HG3 GLU 385 far 0 76 0 - 7.1-68.6 Violated in 10 structures by 0.10 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.81: H SER 111 + HG2 GLU 85 OK 81 99 83 99 2.7-8.2 3036/1.8=81, 3041/2.5=80...(8) H SER 111 - HG2 GLU 81 far 3 64 5 - 5.1-15.5 H SER 111 - HG2 GLU 385 far 2 99 3 - 5.8-69.8 H SER 111 - HG2 GLU 381 far 0 64 0 - 6.4-71.6 H GLN 107 - HG2 GLU 381 far 0 65 0 - 9.1-74.6 H GLN 107 - HG2 GLU 85 far 0 100 0 - 9.3-15.9 Violated in 8 structures by 0.71 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 8 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 2.5-4.5 1085=75, 3037/1.8=62...(6) H GLN 82 + HG2 GLU 81 OK 51 60 93 93 2.6-5.1 1062/3.0=54, 1058/1.8=49...(6) H GLN 82 - HG2 GLU 85 far 12 97 13 - 4.5-9.6 H GLU 85 - HG2 GLU 81 far 9 58 15 - 3.2-8.9 H GLN 82 - HG2 GLU 385 far 2 97 3 - 4.1-70.2 H GLU 85 - HG2 GLU 385 far 2 96 3 - 4.4-67.7 H GLU 85 - HG2 GLU 381 far 0 58 0 - 6.4-69.5 H GLN 82 - HG2 GLU 381 far 0 60 0 - 9.5-71.8 Violated in 4 structures by 0.04 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.52: H SER 111 + QB GLU 85 OK 52 99 55 95 3.9-7.7 3036/2.5=58, 3039/2.5=57...(7) H SER 111 - QB GLU 385 far 0 99 0 - 6.8-50.9 H GLN 107 - QB GLU 85 far 0 100 0 - 9.4-15.0 Violated in 19 structures by 1.38 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.75: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.0-2.4 3.5=100 H GLN 82 + QB GLU 85 OK 27 100 70 39 3.4-7.5 ~385=22, ~3190=9...(4) H GLN 82 - QB GLU 385 far 2 100 3 - 5.2-51.8 H GLU 85 - QB GLU 385 far 2 65 3 - 4.6-49.5 H GLU 114 - QB GLU 85 far 0 90 0 - 5.7-9.3 H GLU 114 - QB GLU 385 far 0 90 0 - 8.7-50.2 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.35: H GLY 110 + QB GLU 85 OK 35 99 40 88 4.4-8.8 537/3041=71, 1253/2.5=32...(7) H GLU 113 - QB GLU 85 far 10 100 10 - 5.5-9.2 H GLY 110 - QB GLU 385 far 0 99 0 - 6.7-52.2 H GLU 113 - QB GLU 385 far 0 100 0 - 8.3-47.9 Violated in 18 structures by 1.52 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.6-2.8 2.9=100 H GLU 114 - HA GLU 85 far 0 76 0 - 6.2-9.3 H GLN 82 - HA GLU 85 far 0 100 0 - 6.2-9.6 H GLN 82 - HA GLU 385 far 0 100 0 - 6.3-68.1 H GLU 85 - HA GLU 385 far 0 83 0 - 6.4-65.7 H GLU 114 - HA GLU 385 far 0 76 0 - 8.2-66.4 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 = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.5-4.6 372=98, 1121/3151=62...(6) H VAL 88 - HA GLU 385 far 0 100 0 - 9.7-60.8 Violated in 13 structures by 0.14 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 LEU 89 + HA LEU 86 OK 55 100 60 92 3.8-6.9 1886=52, 1.8/1888=49...(6) HB3 LEU 86 - HA LEU 386 far 0 99 0 - 5.6-62.5 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 8.6-21.1 HB3 LEU 89 - HA LEU 386 far 0 100 0 - 8.6-64.1 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 9.6-57.2 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.0-2.6 3.2=100 QD1 LEU 86 - HB3 LEU 386 far 8 78 10 - 3.1-34.5 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 11 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 86 - HB3 LEU 386 far 5 100 5 - 3.3-34.7 QG2 VAL 77 - HB3 LEU 86 far 2 100 3 - 4.8-14.2 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.0-8.5 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 5.2-16.0 QG2 VAL 77 - HB3 LEU 386 far 0 100 0 - 6.7-40.6 QQG VAL 104 - HB3 LEU 86 far 0 92 0 - 8.5-13.6 QG1 VAL 77 - HB3 LEU 386 far 0 90 0 - 8.8-40.6 QG1 VAL 88 - HB3 LEU 386 far 0 83 0 - 9.2-32.8 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 1 out of 13 assignments used, quality = 0.34: QD1 LEU 87 + QD2 LEU 86 OK 34 99 58 60 1.3-5.2 3.2/3052=19, 3121/2.1=13...(13) QD1 LEU 84 - QD2 LEU 86 poor 20 99 20 - 3.2-7.1 QD1 LEU 87 - QD2 LEU 386 far 5 99 5 - 2.7-11.1 ?HB3 LEU 73 - QD2 LEU 86 far 2 96 3 - 3.7-14.8 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.0-8.7 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 4.5-11.1 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 6.5-21.6 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.6-14.6 QD2 LEU 45 - QD2 LEU 386 far 0 90 0 - 7.4-05.0 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 8.0-10.7 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 8.0-08.2 QD2 LEU 89 - QD2 LEU 386 far 0 99 0 - 8.1-13.7 Violated in 18 structures by 1.41 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 4 out of 19 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 + QD2 LEU 122 OK 39 54 93 77 2.0-4.4 2.5/4008=21, ~4007=15...(16) HB ILE 100 + QD2 LEU 122 OK 24 77 55 56 1.8-6.4 431/2.1=10, 431=9...(16) HG LEU 87 + QD2 LEU 86 OK 23 100 25 91 1.7-6.4 2.1/3049=67, 3.0/3052=27...(14) HG2 ARG 123 - QD2 LEU 122 poor 18 72 55 45 2.5-7.0 2.5/4039=11, 4044/3992=9...(11) HG LEU 87 - QD2 LEU 386 far 5 100 5 - 4.0-31.9 HG LEU 86 - QD2 LEU 386 far 5 100 5 - 3.7-35.2 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.3-9.0 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 5.2-33.9 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 6.2-8.9 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.2-21.2 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 6.4-35.2 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 6.7-10.6 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 6.8-24.6 QB ARG 48 - QD2 LEU 386 far 0 63 0 - 7.4-12.9 HB3 GLU 41 - QD2 LEU 386 far 0 92 0 - 7.5-26.7 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 7.5-11.1 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 8.3-14.4 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 9.9-33.5 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 11 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-3.2 3.2=100 ?HB3 LEU 73 - QD2 LEU 86 far 10 84 13 - 3.7-14.8 HB3 LEU 86 - QD2 LEU 386 far 5 100 5 - 3.3-34.7 ?HB3 LEU 73 - QD2 LEU 386 far 4 84 5 - 4.2-34.5 HB3 LEU 89 - QD2 LEU 86 far 2 99 3 - 4.5-7.9 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.7-17.0 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 8.2-11.2 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 8.4-12.2 HB3 LEU 89 - QD2 LEU 386 far 0 99 0 - 8.7-36.3 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 9.2-15.0 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 9.3-30.8 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 1 out of 13 assignments used, quality = 0.26: HB2 LEU 87 + QD2 LEU 86 OK 26 78 35 95 1.8-7.2 3.2/3049=76, 4.1/1105=23...(13) HB VAL 88 - QD2 LEU 86 far 13 87 15 - 3.1-7.8 HG2 PRO 97 - QD2 LEU 122 poor 11 56 20 - 4.7-8.4 QG GLU 125 - QD2 LEU 122 far 8 78 10 - 4.1-9.3 HB2 PRO 126 - QD2 LEU 122 lone 2 76 40 6 1.8-12.3 3152/726=5 QB GLN 107 - QD2 LEU 122 lone 0 76 35 2 3.6-8.5 ~1235=1 HB2 LEU 87 - QD2 LEU 386 far 0 78 0 - 5.6-31.7 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 6.3-16.4 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 7.7-25.1 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 8.0-33.5 QB GLN 107 - QD2 LEU 86 far 0 99 0 - 8.3-15.4 HG2 GLU 41 - QD2 LEU 386 far 0 97 0 - 8.5-26.9 HG3 GLU 76 - QD2 LEU 386 far 0 81 0 - 8.9-39.2 Violated in 19 structures by 2.10 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-2.6 3.2=100 ?HB3 LEU 73 - QD1 LEU 86 poor 17 84 20 - 3.7-17.3 HB3 LEU 86 - QD1 LEU 386 far 10 100 10 - 3.1-34.5 ?HB3 LEU 73 - QD1 LEU 386 far 6 84 8 - 4.2-32.5 HB3 LEU 89 - QD1 LEU 86 far 2 99 3 - 4.9-9.1 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 6.9-13.0 HB3 LEU 89 - QD1 LEU 386 far 0 99 0 - 8.0-36.0 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 9.0-30.2 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 9.0-19.5 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 2 out of 16 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD1 LEU 86 OK 40 100 50 81 3.3-6.3 ~3049=30, 3132/3068=24...(13) HG LEU 87 - QD1 LEU 386 far 7 100 8 - 2.6-31.4 HG LEU 86 - QD1 LEU 386 far 5 100 5 - 3.1-33.9 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 4.8-32.3 HG LEU 84 - QD1 LEU 386 far 0 99 0 - 5.6-34.9 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.6-9.1 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 6.5-27.2 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 6.8-16.8 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 7.3-23.4 QB ARG 48 - QD1 LEU 386 far 0 63 0 - 8.1-12.6 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 8.3-11.5 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 8.3-11.3 HB3 GLU 41 - QD1 LEU 386 far 0 92 0 - 8.3-26.0 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 8.8-33.1 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 9.2-28.2 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 2 out of 21 assignments used, quality = 0.98: HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 99 2.0-2.9 3.2=75, 342/2.1=62...(15) QE MET 83 + QD1 LEU 86 OK 34 100 48 72 1.6-7.3 2937/3068=33...(7) HB2 LEU 86 - QD1 LEU 386 far 10 99 10 - 3.0-36.0 HG2 ARG 78 - QD1 LEU 86 far 2 100 3 - 3.4-15.6 QE MET 83 - QD1 LEU 386 far 2 100 3 - 4.0-12.5 ?HB3 LEU 73 - QD1 LEU 86 far 2 26 8 - 3.7-17.3 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 4.8-7.1 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 4.8-32.3 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 5.1-19.7 HG3 PRO 109 - QD1 LEU 86 far 0 76 0 - 5.6-15.4 HB2 ARG 108 - QD1 LEU 86 far 0 99 0 - 5.7-18.8 HG2 ARG 78 - QD1 LEU 386 far 0 100 0 - 6.2-38.9 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 6.5-27.2 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 6.8-16.8 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 7.3-15.8 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 7.3-23.4 QB ARG 48 - QD1 LEU 386 far 0 97 0 - 8.1-12.6 HB3 GLU 41 - QD1 LEU 386 far 0 73 0 - 8.3-26.0 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 8.9-31.7 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 9.3-27.9 Violated in 2 structures by 0.03 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 8 assignments used, quality = 0.54: HG3 MET 83 + QD1 LEU 86 OK 54 99 60 91 1.5-7.0 3.9/3062=56...(5) HG3 MET 83 - QD1 LEU 386 far 15 99 15 - 3.1-34.7 QG GLU 90 - QD1 LEU 86 far 9 89 10 - 1.9-7.9 QG GLU 90 - QD1 LEU 386 far 0 89 0 - 6.7-19.3 HB2 LEU 68 - QD1 LEU 386 far 0 99 0 - 7.2-27.1 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 7.2-12.8 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 8.1-19.8 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 9.1-22.3 Violated in 16 structures by 1.45 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLU 76 - QD1 LEU 86 far 3 68 5 - 5.1-16.5 HG3 GLU 85 - QD1 LEU 86 far 2 100 3 - 5.0-8.4 HB2 LEU 89 - QD1 LEU 86 far 2 99 3 - 5.3-8.8 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 6.0-25.6 HG2 PRO 40 - QD1 LEU 386 far 0 98 0 - 7.6-26.6 HG3 GLU 85 - QD1 LEU 386 far 0 100 0 - 8.1-37.6 HB2 LEU 89 - QD1 LEU 386 far 0 99 0 - 8.2-36.1 HG3 GLU 114 - QD1 LEU 386 far 0 96 0 - 9.5-38.8 Violated in 20 structures by 2.39 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 2 out of 6 assignments used, quality = 0.71: HG2 MET 83 + QD1 LEU 86 OK 54 73 75 98 1.9-7.2 1.8/3056=88, 3.9/3062=67...(4) HD3 ARG 44 + QD1 LEU 86 OK 38 97 70 56 3.3-22.8 186/3081=40, 1836/260=25 HG2 MET 83 - QD1 LEU 386 far 13 73 18 - 3.8-34.7 HB2 CYS 69 - QD1 LEU 86 far 11 87 13 - 5.4-21.3 HD3 ARG 44 - QD1 LEU 386 far 10 97 10 - 4.2-29.7 HB2 CYS 69 - QD1 LEU 386 far 7 87 8 - 3.7-29.6 Violated in 7 structures by 0.36 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.22: HD3 ARG 78 + QD1 LEU 86 OK 22 83 30 90 2.6-16.5 1.8/2809=61, 2801=60...(5) HB3 TRP 72 - QD1 LEU 386 far 5 97 5 - 3.8-28.3 QB PRO 40 - QD1 LEU 86 far 5 90 5 - 4.6-21.4 HD3 ARG 78 - QD1 LEU 386 far 4 83 5 - 4.5-38.6 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 5.5-23.6 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 6.4-22.6 HA ARG 44 - QD1 LEU 386 far 0 85 0 - 6.7-27.8 QB PRO 40 - QD1 LEU 386 far 0 90 0 - 7.3-13.8 Violated in 18 structures by 4.53 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 8 assignments used, quality = 0.00: HD2 ARG 78 - QD1 LEU 86 poor 15 68 23 - 2.6-16.8 HE2 LYS 80 - QD1 LEU 386 far 5 99 5 - 4.3-37.8 HD2 ARG 78 - QD1 LEU 386 far 2 68 3 - 5.0-39.4 HA CYS 69 - QD1 LEU 386 far 2 65 3 - 3.9-28.6 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 6.0-12.7 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 6.3-21.7 HB2 PHE 92 - QD1 LEU 86 far 0 95 0 - 7.6-11.5 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 9.6-15.0 Violated in 17 structures by 1.81 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.43: HA LEU 73 + QD1 LEU 86 OK 43 100 48 91 3.5-18.5 2650=72, 1783/3068=61...(4) HA LEU 73 - QD1 LEU 386 far 10 100 10 - 2.2-32.5 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 6.8-16.5 HD2 ARG 70 - QD1 LEU 386 far 0 100 0 - 7.1-30.6 QD ARG 46 - QD1 LEU 386 far 0 73 0 - 9.0-08.2 QD ARG 46 - QD1 LEU 86 far 0 73 0 - 9.9-26.1 Violated in 19 structures by 2.97 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.73: HA MET 83 + QD1 LEU 86 OK 73 90 85 95 1.7-5.4 1784/3068=51...(8) HA MET 83 - QD1 LEU 386 far 11 90 13 - 2.1-37.1 HD2 PRO 109 - QD1 LEU 86 far 0 89 0 - 5.2-16.0 HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 7.3-26.4 HD3 PRO 40 - QD1 LEU 386 far 0 85 0 - 9.3-25.1 Violated in 8 structures by 0.68 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 19 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QE MET 83 - HB3 LEU 86 poor 20 100 20 - 1.9-8.4 HB2 LEU 86 - HB3 LEU 386 far 5 99 5 - 3.7-62.9 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.3-7.7 QE MET 83 - HB3 LEU 386 far 0 100 0 - 5.7-35.0 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 6.3-19.9 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 7.6-27.1 HG2 ARG 78 - HB3 LEU 386 far 0 100 0 - 7.8-66.3 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 8.3-43.2 HB3 ARG 74 - HB3 LEU 386 far 0 68 0 - 8.5-58.4 HG3 PRO 109 - HB3 LEU 86 far 0 76 0 - 8.7-16.2 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 8.8-18.1 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 8.9-30.6 HB3 ARG 74 - HB3 LEU 86 far 0 68 0 - 9.0-17.8 HB2 ARG 108 - HB3 LEU 86 far 0 99 0 - 9.2-20.0 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 9.7-58.1 QB ARG 48 - HB3 LEU 386 far 0 97 0 - 9.7-34.6 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 2 out of 11 assignments used, quality = 0.96: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.2-3.0 3.0=100 HG LEU 87 + HB3 LEU 86 OK 35 97 43 85 3.9-6.6 3100/3083=26, ~3114=26...(13) HG LEU 86 - HB3 LEU 386 far 5 95 5 - 1.9-60.1 HG LEU 87 - HB3 LEU 386 far 0 97 0 - 5.8-57.2 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.2-9.6 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 8.0-12.6 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 8.4-11.4 HB3 ARG 74 - HB3 LEU 386 far 0 81 0 - 8.5-58.4 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 8.8-61.9 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 8.9-30.6 HB3 ARG 74 - HB3 LEU 86 far 0 81 0 - 9.0-17.8 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 = 0.74: QD2 LEU 73 + HB3 LEU 86 OK 74 83 90 99 2.2-17.2 3068/3.2=61, 198/191=47...(11) QD2 LEU 73 - HB3 LEU 386 far 12 83 15 - 2.2-33.0 Violated in 9 structures by 1.04 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + HG LEU 86 OK 90 100 90 100 1.8-17.3 3068/2.1=97...(14) QD2 LEU 73 - HG LEU 386 far 15 100 15 - 1.9-32.3 Violated in 6 structures by 1.08 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD1 LEU 84 OK 95 100 95 100 1.9-11.2 2.1/2997=71, 2938/2.5=46...(25) QD2 LEU 73 - QD1 LEU 384 far 5 100 5 - 4.0-09.5 Violated in 9 structures by 0.46 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.83: QD2 LEU 73 + QD1 LEU 86 OK 83 100 88 96 1.6-15.1 1783/3061=33...(16) QD2 LEU 73 - QD1 LEU 386 far 15 100 15 - 1.5-11.1 Violated in 7 structures by 1.12 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 8 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 86 - HB2 LEU 386 far 4 73 5 - 3.7-62.9 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 6.3-8.7 HB3 LEU 89 - HB2 LEU 386 far 0 60 0 - 8.6-64.5 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.7-22.5 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 9.7-13.7 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 2.1-3.6 4.0=100 HD1 TRP 72 - HB3 LEU 386 far 5 90 5 - 4.3-56.2 H LEU 86 - HB3 LEU 386 far 0 100 0 - 6.0-62.4 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.1-23.6 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 6.8-55.9 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 7.3-23.7 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 6 assignments used, quality = 0.95: HH2 TRP 72 + HB3 LEU 86 OK 84 97 88 100 3.6-23.6 2.5/191=88, 207/3065=59...(15) HZ2 TRP 72 + HB3 LEU 86 OK 68 78 88 100 3.2-23.1 191=78, 2.8/255=63...(16) HZ2 TRP 72 - HB3 LEU 386 far 10 78 13 - 2.8-57.9 HH2 TRP 72 - HB3 LEU 386 far 10 97 10 - 3.9-56.8 QE PHE 47 - HB3 LEU 86 far 7 87 8 - 5.7-21.5 QE PHE 47 - HB3 LEU 386 far 0 87 0 - 7.1-37.9 Violated in 5 structures by 0.96 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.1-3.4 4.0=98, 3075/342=68...(16) H LEU 86 - HB2 LEU 386 far 5 97 5 - 5.0-64.2 HD1 TRP 72 - HB2 LEU 386 far 2 76 3 - 5.1-57.9 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.5-24.4 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 6.8-24.0 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 8.2-57.6 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 2 out of 6 assignments used, quality = 0.91: HZ2 TRP 72 + HB2 LEU 86 OK 82 93 88 100 3.0-23.6 191/1.8=91, 194/3.2=74...(18) HH2 TRP 72 + HB2 LEU 86 OK 51 85 60 100 3.8-24.0 ~191=68, 204/3114=52...(17) HZ2 TRP 72 - HB2 LEU 386 far 12 93 13 - 3.5-59.7 HH2 TRP 72 - HB2 LEU 386 far 8 85 10 - 4.2-58.6 QE PHE 47 - HB2 LEU 86 far 5 97 5 - 6.2-22.2 QE PHE 47 - HB2 LEU 386 far 0 97 0 - 8.5-39.5 Violated in 13 structures by 1.14 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 1.6-4.5 3077/2.1=64, 1099/2.1=62...(19) H LEU 86 - HG LEU 386 far 5 100 5 - 4.3-61.6 HD1 TRP 72 - HG LEU 386 far 2 90 3 - 4.7-56.4 HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.6-23.8 HZ PHE 47 - HG LEU 386 far 0 95 0 - 6.1-55.2 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 6.8-24.2 Violated in 10 structures by 0.33 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 2.0-4.7 359/3075=75, 3084/342=71...(15) H LEU 87 - HG LEU 386 far 5 100 5 - 4.2-59.3 Violated in 4 structures by 0.11 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 1.2-4.2 1098=76, 3075/2.1=70...(17) H LEU 86 - QD2 LEU 386 far 2 100 3 - 4.8-35.9 HZ PHE 47 - QD2 LEU 86 far 2 95 3 - 4.9-18.7 HD1 TRP 72 - QD2 LEU 386 far 0 90 0 - 5.3-31.7 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 5.4-18.8 HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 6.3-30.6 Violated in 10 structures by 0.25 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 4 out of 9 assignments used, quality = 0.95: HZ2 TRP 72 + QD2 LEU 86 OK 79 93 85 100 1.9-18.0 193=85, 194/2.1=66...(16) H ARG 103 + QD2 LEU 122 OK 45 54 98 85 3.5-5.4 3994/2.1=25, 5.4/4008=21...(16) HH2 TRP 72 + QD2 LEU 86 OK 44 85 53 99 1.9-18.5 2.5/193=64, 205/3049=60...(14) H ILE 100 + QD2 LEU 122 OK 26 63 58 71 4.0-6.6 3994/2.1=22, ~4005=21...(12) QE PHE 47 - QD2 LEU 86 far 15 97 15 - 4.7-17.0 HZ2 TRP 72 - QD2 LEU 386 far 12 93 13 - 3.2-32.7 HH2 TRP 72 - QD2 LEU 386 far 8 85 10 - 2.8-31.5 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 6.2-15.6 H GLU 67 - QD2 LEU 86 far 0 98 0 - 8.0-16.6 Violated in 2 structures by 0.07 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.28: H ARG 124 + QD2 LEU 122 OK 28 78 55 64 4.2-6.4 1337/2.1=29, 591/3992=19...(7) H ARG 78 - QD2 LEU 86 far 2 73 3 - 4.5-12.0 H LEU 73 - QD2 LEU 386 far 0 97 0 - 5.1-31.7 H LEU 73 - QD2 LEU 86 far 0 97 0 - 5.4-16.6 H ARG 78 - QD2 LEU 386 far 0 73 0 - 5.9-40.5 H ARG 108 - QD2 LEU 86 far 0 93 0 - 6.2-16.7 H ARG 108 - QD2 LEU 122 far 0 68 0 - 6.8-11.9 H CYS 49 - QD2 LEU 86 far 0 71 0 - 9.9-24.5 Violated in 20 structures by 1.51 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.6-4.3 1099=97, 3075/2.1=74...(16) HD1 TRP 72 - QD1 LEU 86 far 16 90 18 - 4.4-21.4 HD1 TRP 72 - QD1 LEU 386 far 7 90 8 - 3.6-30.5 H LEU 86 - QD1 LEU 386 far 2 100 3 - 3.9-35.7 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 6.2-21.2 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 6.7-30.3 Violated in 12 structures by 0.21 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.88: HZ2 TRP 72 + QD1 LEU 86 OK 88 98 90 100 1.8-20.5 193/2.1=83, 198/3068=74...(21) HZ2 TRP 72 - QD1 LEU 386 far 15 98 15 - 2.1-32.0 QE PHE 47 - QD1 LEU 86 far 7 95 8 - 5.9-19.2 H TRP 72 - QD1 LEU 386 far 5 97 5 - 5.4-29.0 QE PHE 47 - QD1 LEU 386 far 5 95 5 - 5.5-15.3 H TRP 72 - QD1 LEU 86 far 0 97 0 - 6.6-20.7 Violated in 3 structures by 1.26 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.4-4.8 3076/2.1=84, 359/3080=81...(9) H LEU 87 - QD1 LEU 386 far 7 100 8 - 3.8-33.7 H ARG 46 - QD1 LEU 86 far 0 63 0 - 8.4-27.0 H ARG 46 - QD1 LEU 386 far 0 63 0 - 8.5-23.7 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.2-4.0 4.6=93, 3084/1.8=84...(11) H LEU 87 - HB3 LEU 386 far 0 100 0 - 6.3-60.0 H ARG 46 - HB3 LEU 86 far 0 63 0 - 9.7-30.6 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.3-4.3 4.6=77, 3083/1.8=70...(10) H LEU 87 - HB2 LEU 386 far 0 100 0 - 5.8-61.7 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 7 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.9-2.9 2.9=100 HZ2 TRP 72 - HA LEU 386 far 5 98 5 - 4.2-59.2 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 5.4-22.9 H ILE 100 - HA ARG 103 far 0 67 0 - 6.8-7.9 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.1-21.1 QE PHE 47 - HA LEU 386 far 0 95 0 - 7.9-39.1 H TRP 72 - HA LEU 386 far 0 97 0 - 8.8-55.7 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HD1 TRP 72 - HA LEU 386 far 2 90 3 - 5.6-57.4 H LEU 86 - HA LEU 386 far 0 100 0 - 5.9-63.7 HZ PHE 47 - HA LEU 86 far 0 95 0 - 6.9-23.4 HZ PHE 47 - HA LEU 386 far 0 95 0 - 7.3-57.2 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.66: H GLU 90 + HA LEU 86 OK 66 73 95 95 1.9-5.6 408=69, 412/3088=49...(4) H VAL 77 - HA LEU 386 far 0 97 0 - 7.2-67.2 H GLY 94 - HA LEU 86 far 0 100 0 - 7.4-11.6 H VAL 77 - HA LEU 86 far 0 97 0 - 7.6-17.7 Violated in 12 structures by 0.30 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.84: H LEU 89 + HA LEU 86 OK 84 97 93 94 3.9-6.3 366/3.6=53, 1131/1886=53...(4) H SER 79 - HA LEU 386 far 4 78 5 - 4.5-69.1 H GLY 127 - HA ARG 103 far 0 34 0 - 6.2-19.0 H GLN 101 - HA ARG 103 far 0 47 0 - 6.8-7.2 H SER 79 - HA LEU 86 far 0 78 0 - 8.3-17.0 H LEU 89 - HA LEU 386 far 0 97 0 - 9.6-62.1 H ALA 116 - HA LEU 86 far 0 95 0 - 10.0-14.7 Violated in 19 structures by 0.98 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.88: HZ3 TRP 72 + QD2 LEU 87 OK 74 78 95 100 1.8-23.1 2.4/204=75, 215=69...(12) HE3 TRP 72 + QD2 LEU 87 OK 55 99 58 97 1.7-23.2 2.5/215=60, 4.3/204=46...(8) HZ3 TRP 72 - QD2 LEU 387 far 8 78 10 - 4.4-27.5 HE3 TRP 72 - QD2 LEU 387 far 0 99 0 - 5.8-26.7 Violated in 13 structures by 1.15 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.97: HH2 TRP 72 + QD2 LEU 87 OK 95 100 95 100 1.7-22.4 204=100, 205/2.1=51...(15) QE PHE 47 + QD2 LEU 87 OK 48 65 93 79 2.4-19.8 ~296=23, 402/3092=16...(13) HH2 TRP 72 - QD2 LEU 387 far 10 100 10 - 3.0-29.2 QE PHE 47 - QD2 LEU 387 far 3 65 5 - 4.6-13.6 H GLU 67 - QD2 LEU 87 far 0 99 0 - 6.5-19.1 Violated in 1 structures by 0.79 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.6-3.9 1106=89, 2.9/847=63...(16) H LEU 87 - QD2 LEU 387 far 0 97 0 - 5.7-31.8 Violated in 2 structures by 0.02 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.83: H GLU 90 + QD2 LEU 87 OK 83 100 93 90 4.8-7.1 407/847=75, 405/3093=53 H GLU 90 - QD2 LEU 387 far 0 100 0 - 8.1-32.0 H HIS 51 - QD2 LEU 87 far 0 89 0 - 9.1-25.9 Violated in 17 structures by 0.47 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 1.8-4.6 3.5/847=74, 3098/2.1=69...(14) H VAL 88 - QD2 LEU 387 far 0 97 0 - 7.9-30.7 Violated in 2 structures by 0.02 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.49: HE3 TRP 72 + QD1 LEU 87 OK 49 57 88 98 4.1-21.8 4.3/205=54, ~215=51...(11) HE3 TRP 72 - QD1 LEU 387 far 4 57 8 - 5.5-26.6 Violated in 18 structures by 1.37 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 8 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 93 97 95 100 1.9-20.8 205=97, 204/2.1=92...(17) QE PHE 47 + QD1 LEU 87 OK 79 85 95 98 2.3-18.1 ~296=41, 2.2/292=31...(24) HZ2 TRP 72 + QD1 LEU 87 OK 72 76 95 100 1.8-20.2 2.5/205=77, 192/2.1=64...(18) HH2 TRP 72 - QD1 LEU 387 far 10 97 10 - 3.1-29.0 HZ2 TRP 72 - QD1 LEU 387 far 9 76 13 - 1.8-30.1 QE PHE 47 - QD1 LEU 387 far 4 85 5 - 3.9-13.4 H GLU 67 - QD1 LEU 87 far 3 100 3 - 5.5-17.4 H GLU 67 - QD1 LEU 387 far 0 100 0 - 7.7-27.3 Violated in 1 structures by 0.59 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.4-3.1 1106/2.1=73, 3100/2.1=69...(19) H LEU 87 - QD1 LEU 387 far 2 100 3 - 5.3-31.6 H ARG 46 - QD1 LEU 87 far 0 60 0 - 7.3-26.0 H ARG 46 - QD1 LEU 387 far 0 60 0 - 8.2-21.6 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 6 assignments used, quality = 0.82: H LEU 84 + QD1 LEU 87 OK 82 89 93 100 2.1-7.3 2.9/3123=87, ~3124=49...(19) H LEU 84 - QD1 LEU 387 far 0 89 0 - 6.3-32.9 H ARG 78 - QD1 LEU 87 far 0 100 0 - 6.7-13.6 H CYS 49 - QD1 LEU 87 far 0 100 0 - 7.2-25.4 H ARG 78 - QD1 LEU 387 far 0 100 0 - 7.8-36.8 H CYS 49 - QD1 LEU 387 far 0 100 0 - 9.4-22.3 Violated in 4 structures by 0.20 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 1.4-4.3 3093/2.1=79, 1119/3.2=72...(22) H VAL 88 - QD1 LEU 387 far 0 97 0 - 7.6-30.5 Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.93: HZ PHE 47 + HG LEU 87 OK 81 92 90 98 3.0-26.1 296=71, 292/2.1=38...(11) H LEU 86 + HG LEU 87 OK 62 100 63 100 4.6-6.3 1097/2.1=67, 359/3100=66...(13) HD1 TRP 72 - HG LEU 87 poor 16 87 28 67 4.0-27.2 227/3132=40, 2.6/264=18...(7) HZ PHE 47 - HG LEU 387 far 5 92 5 - 4.3-52.3 HD1 TRP 72 - HG LEU 387 far 4 87 5 - 4.1-52.6 H LEU 86 - HG LEU 387 far 0 100 0 - 7.1-58.6 Violated in 12 structures by 0.16 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 2.7-4.0 1106/2.1=72, 3096/2.1=69...(17) H LEU 87 - HG LEU 387 far 0 100 0 - 6.7-56.4 H ARG 46 - HG LEU 87 far 0 60 0 - 7.3-33.4 H ARG 46 - HG LEU 387 far 0 60 0 - 8.1-44.4 Violated in 5 structures by 0.02 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 1.8-4.8 3093/2.1=88, 3098/2.1=85...(15) H VAL 88 - HG LEU 387 far 0 97 0 - 9.5-55.0 Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 2 out of 6 assignments used, quality = 0.99: H LEU 86 + HB3 LEU 87 OK 92 100 93 100 5.7-6.4 359/4.1=77, 1097/3.2=71...(6) HZ PHE 47 + HB3 LEU 87 OK 87 92 95 99 2.0-26.3 296/3.0=61, 321/3104=51...(10) HD1 TRP 72 - HB3 LEU 87 far 13 87 15 - 5.3-27.2 HZ PHE 47 - HB3 LEU 387 far 5 92 5 - 2.7-51.6 HD1 TRP 72 - HB3 LEU 387 far 2 87 3 - 5.6-51.7 H LEU 86 - HB3 LEU 387 far 0 100 0 - 9.1-58.0 Violated in 1 structures by 0.06 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 3.4-4.2 4.7=89, 3107/1.8=81...(9) Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 2 out of 6 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 87 OK 88 96 93 100 4.7-6.3 359/4.1=70, 1097/3.2=64...(13) HZ PHE 47 + HB2 LEU 87 OK 74 78 95 99 1.7-24.7 296/3.0=50, 321/3107=42...(13) HD1 TRP 72 - HB2 LEU 87 far 11 71 15 - 5.0-25.8 HZ PHE 47 - HB2 LEU 387 far 4 78 5 - 1.9-51.9 HD1 TRP 72 - HB2 LEU 387 far 4 71 5 - 4.9-52.3 H LEU 86 - HB2 LEU 387 far 0 96 0 - 8.5-58.2 Violated in 1 structures by 0.02 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.96: H LEU 87 + HB2 LEU 87 OK 96 97 100 100 2.5-3.6 4.1=100 H LEU 87 - HB2 LEU 387 far 0 97 0 - 9.0-55.9 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 2.0-3.9 1119/1.8=89, 4.7=81...(15) 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 3.3-3.8 4.1=100 H LEU 87 - HB3 LEU 387 far 0 97 0 - 9.2-55.6 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 1 out of 12 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 84 - QD2 LEU 87 poor 18 100 23 80 3.1-6.0 2997/3110=28...(15) ?HB3 LEU 73 - QD2 LEU 87 far 5 95 5 - 3.4-18.4 QD1 LEU 87 - QD2 LEU 387 far 0 100 0 - 4.4-08.9 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 4.6-24.5 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 6.0-02.8 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 6.1-15.8 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.2-8.7 QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 7.7-09.2 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 8.0-06.1 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 8.3-11.9 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 1 out of 8 assignments used, quality = 0.94: QD1 LEU 73 + QD2 LEU 87 OK 94 99 95 99 1.6-16.3 3115/2.1=63, 2.1/3134=57...(25) HB3 ARG 44 - QD2 LEU 87 poor 9 81 35 32 3.4-24.0 206/204=10, 195/192=9...(6) ?HB3 LEU 73 - QD2 LEU 87 far 7 39 18 - 3.4-18.4 QD1 LEU 73 - QD2 LEU 387 far 5 99 5 - 3.5-07.8 HB3 ARG 44 - QD2 LEU 387 far 4 81 5 - 3.5-26.6 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 7.0-14.0 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 9.2-08.3 Violated in 14 structures by 0.87 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 12 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 86 100 93 93 1.4-5.6 ~3049=34, 342/3114=33...(17) HG LEU 86 - QD2 LEU 387 far 10 100 10 - 2.5-31.9 HG LEU 84 - QD2 LEU 87 far 5 92 5 - 3.2-7.7 QB ARG 48 - QD2 LEU 87 far 2 81 3 - 4.4-24.1 HG LEU 87 - QD2 LEU 387 far 0 100 0 - 5.1-29.4 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 5.3-10.9 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 5.6-28.4 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 6.0-10.8 HB3 GLU 41 - QD2 LEU 387 far 0 99 0 - 7.0-24.0 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 7.6-17.8 HG LEU 84 - QD2 LEU 387 far 0 92 0 - 9.6-32.9 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-3.2 3.2=100 HB VAL 88 - QD2 LEU 87 far 12 100 13 - 3.4-6.7 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 6.3-28.9 HB2 LEU 87 - QD2 LEU 387 far 0 100 0 - 7.2-29.1 HG2 GLU 41 - QD2 LEU 387 far 0 97 0 - 8.1-23.1 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 9.6-31.3 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 1 out of 22 assignments used, quality = 0.77: HB2 LEU 86 + QD2 LEU 87 OK 77 98 93 84 1.6-5.5 3084/1106=27...(12) QB LEU 84 - QD2 LEU 87 poor 19 100 20 97 2.3-6.3 2.5/3124=37, 322/2.1=29...(19) QE MET 83 - QD2 LEU 87 poor 18 87 30 71 3.1-7.2 1635/3110=29...(10) HB2 LEU 86 - QD2 LEU 387 far 7 98 8 - 4.3-33.9 ?HB3 LEU 73 - QD2 LEU 87 far 5 28 18 - 3.4-18.4 QD LYS 80 - QD2 LEU 387 far 2 93 3 - 3.1-20.8 QB ARG 48 - QD2 LEU 87 far 2 65 3 - 4.4-24.1 QE MET 83 - QD2 LEU 387 far 0 87 0 - 5.9-10.8 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 6.0-10.8 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 6.2-16.3 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 6.2-15.8 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 6.3-9.7 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 7.2-12.8 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 7.3-28.8 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 7.8-21.5 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 8.1-37.0 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 8.4-34.9 QB LEU 84 - QD2 LEU 387 far 0 100 0 - 8.6-18.0 HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 9.1-29.8 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 9.3-16.4 HB2 ARG 108 - QD2 LEU 387 far 0 99 0 - 9.5-41.0 Violated in 16 structures by 0.47 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.90: QD1 LEU 73 + QD1 LEU 87 OK 90 99 93 98 1.5-15.1 3110/2.1=51, 2.1/3133=41...(26) ?HB3 LEU 73 - QD1 LEU 87 poor 8 39 63 34 3.5-17.0 1777/3133=12...(9) QD1 LEU 73 - QD1 LEU 387 far 7 99 8 - 1.7-07.6 HB3 ARG 44 - QD1 LEU 87 far 6 81 8 - 3.4-21.8 HB3 ARG 44 - QD1 LEU 387 far 2 81 3 - 3.1-26.4 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.8-12.2 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 7.7-08.2 Violated in 3 structures by 0.67 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 ?HB3 LEU 73 + QD1 LEU 87 OK 35 100 60 59 3.5-17.0 1895/3115=27...(8) QD2 LEU 87 - QD1 LEU 387 far 0 100 0 - 4.4-08.9 HG LEU 65 - QD1 LEU 87 far 0 63 0 - 4.8-17.7 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 6.0-26.3 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 3 out of 25 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 91 100 93 99 2.5-5.7 2.5/3123=51, 322=44...(24) HB2 LEU 86 + QD1 LEU 87 OK 74 98 83 91 1.9-6.0 3.2/3049=56, 3114/2.1=43...(12) QE MET 83 + QD1 LEU 87 OK 45 87 63 82 1.9-7.6 1635/3115=32...(13) ?HB3 LEU 73 - QD1 LEU 87 poor 19 28 68 - 3.5-17.0 HB2 LEU 86 - QD1 LEU 387 far 7 98 8 - 3.9-33.7 QE MET 83 - QD1 LEU 387 far 4 87 5 - 3.8-10.5 QD LYS 80 - QD1 LEU 387 far 2 93 3 - 4.2-20.8 QB ARG 48 - QD1 LEU 87 far 2 65 3 - 3.6-22.5 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 6.1-8.5 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 6.3-15.0 HG2 ARG 70 - QD1 LEU 387 far 0 97 0 - 6.6-29.5 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 6.7-14.7 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 7.1-10.8 QB LEU 84 - QD1 LEU 387 far 0 100 0 - 7.3-18.1 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 7.3-26.9 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 7.5-13.2 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 7.9-14.4 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 8.4-34.8 HB2 LEU 45 - QD1 LEU 387 far 0 100 0 - 8.4-21.3 HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 8.5-37.0 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 9.3-29.9 HB2 ARG 108 - QD1 LEU 387 far 0 99 0 - 9.4-41.1 HB2 ARG 108 - QD1 LEU 87 far 0 99 0 - 9.5-16.6 HG3 PRO 109 - QD1 LEU 87 far 0 99 0 - 9.6-13.5 Violated in 5 structures by 0.09 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 3 out of 14 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD1 LEU 87 OK 78 100 80 97 1.5-6.0 2.1/3049=79, 3111/2.1=30...(16) HG LEU 84 + QD1 LEU 87 OK 51 92 65 85 2.5-7.1 812/3123=30, 2992=29...(12) HG LEU 86 - QD1 LEU 387 far 7 100 8 - 2.4-32.0 HG LEU 87 - QD1 LEU 387 far 2 100 3 - 4.5-29.4 HG3 PRO 112 - QD1 LEU 87 far 2 87 3 - 4.5-9.2 QB ARG 48 - QD1 LEU 87 far 2 81 3 - 3.6-22.5 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 6.5-26.7 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 6.8-16.5 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 7.1-10.8 HG LEU 84 - QD1 LEU 387 far 0 92 0 - 7.9-32.6 HB3 GLU 41 - QD1 LEU 387 far 0 99 0 - 8.4-23.9 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 9.2-30.3 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 9.6-31.1 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.0-3.2 3.2=100 HB VAL 88 + QD1 LEU 87 OK 58 97 80 74 2.8-6.1 4.0/3098=30...(10) HB2 LEU 87 - QD1 LEU 387 far 0 99 0 - 6.5-29.2 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 7.5-27.3 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 9.6-31.2 HG2 GLU 41 - QD1 LEU 387 far 0 89 0 - 9.6-23.0 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 9 assignments used, quality = 0.91: HA LEU 84 + QD1 LEU 87 OK 91 100 93 99 1.5-5.1 3124/2.1=49, 318=43...(19) HA LEU 45 - QD1 LEU 87 far 0 100 0 - 5.2-25.9 HA LEU 84 - QD1 LEU 387 far 0 100 0 - 6.3-31.8 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.5-16.4 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 7.2-11.7 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 7.5-23.0 HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 8.6-12.0 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 8.8-11.6 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 9.3-28.7 Violated in 2 structures by 0.09 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.8-5.2 3123/2.1=86, 3128/2.1=60...(18) HA LEU 45 - QD2 LEU 87 far 0 100 0 - 6.0-27.8 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 6.6-23.2 HA LEU 84 - QD2 LEU 387 far 0 100 0 - 7.6-32.0 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 8.1-18.5 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 8.8-11.5 HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 9.6-12.1 Violated in 6 structures by 0.22 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 7 assignments used, quality = 0.94: QD1 LEU 73 + HG LEU 87 OK 94 99 95 100 1.7-20.0 3115/2.1=91, 3110/2.1=89...(21) ?HB3 LEU 73 - HG LEU 87 poor 18 39 48 - 4.8-22.7 HB3 ARG 44 - HG LEU 87 poor 16 81 78 26 1.9-28.3 3110/2.1=9, 206/203=6...(5) QD1 LEU 73 - HG LEU 387 far 10 99 10 - 3.1-27.9 HB3 ARG 44 - HG LEU 387 far 4 81 5 - 2.3-50.1 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 7.7-16.4 Violated in 1 structures by 0.77 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - HG LEU 87 poor 19 100 23 86 3.8-7.5 3067/3132=27...(14) QD1 LEU 87 - HG LEU 387 far 2 100 3 - 4.5-29.4 QD2 LEU 45 - HG LEU 87 far 2 96 3 - 4.6-29.8 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 6.3-18.1 QD2 LEU 45 - HG LEU 387 far 0 96 0 - 7.5-22.1 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.5-10.3 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 8.0-29.4 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 8.9-26.0 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 1 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 ?HB3 LEU 73 - HG LEU 87 far 10 100 10 - 4.8-22.7 QD2 LEU 87 - HG LEU 387 far 5 100 5 - 5.1-29.4 HG LEU 65 - HG LEU 87 far 0 63 0 - 6.5-23.1 HG LEU 65 - HG LEU 387 far 0 63 0 - 8.6-49.9 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 8 assignments used, quality = 0.92: HA LEU 84 + HG LEU 87 OK 92 100 93 100 3.7-5.3 3123/2.1=93, 3124/2.1=82...(17) HA LEU 45 - HG LEU 87 far 2 100 3 - 5.6-33.2 HA LEU 45 - HG LEU 387 far 0 100 0 - 6.9-46.1 HA LYS 80 - HG LEU 387 far 0 73 0 - 7.6-60.5 HA LYS 80 - HG LEU 87 far 0 73 0 - 7.8-12.7 HA LEU 84 - HG LEU 387 far 0 100 0 - 8.0-56.6 HA LEU 62 - HG LEU 87 far 0 92 0 - 8.6-21.7 HA2 GLY 94 - HG LEU 87 far 0 98 0 - 9.3-13.8 Violated in 8 structures by 0.19 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: QD LYS 80 - HB2 LEU 387 far 0 81 0 - 6.7-43.3 HG LEU 89 - HB2 LEU 87 far 0 97 0 - 6.8-10.1 HG2 ARG 70 - HB2 LEU 387 far 0 73 0 - 8.2-53.5 HG2 ARG 70 - HB2 LEU 87 far 0 73 0 - 8.7-19.2 HB2 ARG 78 - HB2 LEU 87 far 0 87 0 - 9.0-17.1 HB2 ARG 78 - HB2 LEU 387 far 0 87 0 - 9.2-61.7 Violated in 20 structures by 3.29 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + HB2 LEU 87 OK 95 100 95 100 2.4-19.0 3115/3.2=88, 3110/3.2=86...(22) HB3 ARG 44 - HB2 LEU 87 lone 10 92 58 20 3.0-27.0 3125/3.0=11, 3110/3.2=8 ?HB3 LEU 73 - HB2 LEU 87 far 7 39 18 - 5.9-21.6 QD1 LEU 73 - HB2 LEU 387 far 5 100 5 - 3.7-27.5 HB3 ARG 44 - HB2 LEU 387 far 5 92 5 - 3.1-49.7 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 7.1-14.9 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 8.9-28.2 Violated in 2 structures by 0.70 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.87: HA LEU 84 + HB2 LEU 87 OK 87 97 90 100 1.8-6.1 3123/3.2=68, 3128/3.0=59...(16) HA ARG 66 - HB2 LEU 87 poor 19 65 60 50 4.5-20.7 3844/3142=19...(8) HA ARG 66 - HB2 LEU 387 far 2 65 3 - 5.7-53.7 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 6.7-31.8 HA LEU 45 - HB2 LEU 387 far 0 97 0 - 6.8-45.6 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.7-19.8 HA2 GLY 94 - HB2 LEU 87 far 0 90 0 - 7.9-12.0 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 8.2-13.1 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 8.6-60.3 HA3 GLY 94 - HB2 LEU 87 far 0 92 0 - 9.4-12.7 Violated in 8 structures by 0.31 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HG LEU 87 OK 95 100 95 100 1.8-20.3 3134/2.1=94, 3133/2.1=89...(21) QD2 LEU 73 - HG LEU 387 far 10 100 10 - 3.9-29.7 Violated in 2 structures by 0.81 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + QD1 LEU 87 OK 92 100 93 100 1.5-15.3 2.1/3115=81, 3134/2.1=78...(27) QD2 LEU 73 - QD1 LEU 387 far 10 100 10 - 2.0-09.2 Violated in 2 structures by 0.59 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD2 LEU 87 OK 95 100 95 100 1.6-16.2 2.1/3110=66, 3133/2.1=57...(26) QD2 LEU 73 - QD2 LEU 387 far 7 100 8 - 3.4-09.4 Violated in 4 structures by 0.74 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 18 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 88 far 10 83 13 - 3.1-7.8 QD2 LEU 118 - HB2 PRO 126 far 7 92 8 - 4.3-14.6 QD1 LEU 93 - HB VAL 88 far 2 71 3 - 4.9-8.3 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 5.3-14.6 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 5.8-15.4 QG1 VAL 77 - HB VAL 88 far 0 99 0 - 6.2-15.8 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 7.5-32.0 QG2 VAL 77 - HB VAL 88 far 0 73 0 - 7.5-14.2 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 8.0-33.5 QG2 VAL 77 - HB VAL 388 far 0 73 0 - 8.2-39.1 QD1 LEU 118 - HB VAL 88 far 0 78 0 - 8.5-11.9 HB3 LEU 96 - HB VAL 88 far 0 97 0 - 8.9-14.5 QD1 LEU 93 - HB2 PRO 126 far 0 61 0 - 9.0-20.4 QD2 LEU 118 - HB VAL 388 far 0 100 0 - 9.4-39.0 QD2 LEU 118 - HB VAL 88 far 0 100 0 - 9.9-12.7 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 11 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 77 far 0 99 0 - 6.5-13.4 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 6.7-8.5 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 7.3-08.7 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 9.1-14.6 QG1 VAL 119 - QG1 VAL 377 far 0 75 0 - 9.1-16.6 QG1 VAL 119 - QG1 VAL 77 far 0 75 0 - 9.7-21.4 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 9.8-11.1 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 17 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 6 83 8 - 3.3-7.5 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 5.7-8.3 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 6.5-13.4 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 6.6-09.9 QD2 LEU 118 - QG2 VAL 388 far 0 100 0 - 6.8-14.5 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 6.8-12.5 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 7.3-08.7 QD1 LEU 118 - QG2 VAL 388 far 0 78 0 - 8.0-13.4 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 8.0-10.9 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 8.0-11.2 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 8.3-14.6 HB3 LEU 96 - QG2 VAL 88 far 0 97 0 - 9.0-12.8 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 9.1-14.6 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 1 out of 12 assignments used, quality = 0.74: QB LEU 84 + HA VAL 88 OK 74 81 98 94 3.8-5.6 2998/3.2=40, 3015/2.9=40...(11) HG LEU 89 - HA VAL 88 far 0 100 0 - 6.1-7.9 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 6.7-14.2 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.1-9.1 HB2 LEU 62 - HA VAL 388 far 0 87 0 - 7.5-54.5 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 7.5-16.3 HG2 ARG 70 - HA VAL 388 far 0 97 0 - 7.9-54.3 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 9.1-13.9 QD LYS 80 - HA VAL 388 far 0 99 0 - 9.4-43.6 QD LYS 80 - HA VAL 88 far 0 99 0 - 9.8-16.1 Violated in 16 structures by 0.48 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 7 assignments used, quality = 0.92: QB ARG 66 + HA VAL 88 OK 79 85 93 100 4.2-14.3 2425/676=66, 2426/3.2=64...(19) HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 3.5-5.2 ~3794=50, 3796/3.2=47...(17) QB ALA 61 - HA VAL 88 far 9 95 10 - 6.0-14.7 QB ARG 66 - HA VAL 388 far 4 85 5 - 4.9-38.2 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.0-12.7 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 9.2-16.5 QB ALA 61 - HA VAL 388 far 0 95 0 - 9.3-24.8 Violated in 1 structures by 0.02 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.91: QD2 LEU 65 + HA VAL 88 OK 91 97 95 99 1.8-16.6 291/88=66, 2405/95=66...(10) QD2 LEU 65 - HA VAL 388 far 5 97 5 - 1.9-26.4 HG2 ARG 44 - HA VAL 88 far 2 89 3 - 5.9-27.8 HG2 ARG 44 - HA VAL 388 far 0 89 0 - 8.8-49.7 Violated in 1 structures by 0.59 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 62 + HA VAL 88 OK 92 97 95 100 3.9-12.5 2262/3.2=90...(11) QD1 LEU 73 + HA VAL 88 OK 74 90 88 94 4.4-17.5 1103/376=52, 1124/2.9=41...(8) HB3 ARG 44 - HA VAL 388 far 5 100 5 - 6.0-50.1 QD2 LEU 62 - HA VAL 388 far 5 97 5 - 5.7-28.9 QD1 LEU 73 - HA VAL 388 far 5 90 5 - 5.9-28.0 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 7.0-25.0 Violated in 1 structures by 0.36 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 52 100 83 63 2.6-5.3 3107/1121=26...(8) QB GLN 107 - QG2 VAL 388 far 0 76 0 - 8.8-22.8 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 9.5-30.4 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 7 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 17 100 18 - 3.2-6.8 HB VAL 88 - QG1 VAL 77 far 0 99 0 - 6.2-15.8 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 6.8-22.8 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 7.5-32.0 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.1-13.2 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 9.2-18.2 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 1 out of 15 assignments used, quality = 0.93: QG ARG 66 + QG2 VAL 88 OK 93 99 95 100 1.7-10.9 2.1/2425=61, 2411=58...(15) QG ARG 66 - QG2 VAL 388 far 5 99 5 - 2.0-14.3 ?HB3 LEU 73 - QG2 VAL 88 far 5 48 10 - 4.1-15.2 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 5.9-13.2 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.1-17.5 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 6.1-15.2 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 6.2-02.4 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 6.5-8.9 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.6-20.3 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 7.5-13.7 HG2 LYS 80 - QG2 VAL 388 far 0 76 0 - 7.8-34.1 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 8.4-09.3 HG LEU 45 - QG2 VAL 88 far 0 90 0 - 9.5-24.2 HG LEU 45 - QG2 VAL 388 far 0 90 0 - 9.9-20.4 Violated in 11 structures by 0.51 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 3 out of 9 assignments used, quality = 0.97: QB ARG 66 + QG2 VAL 88 OK 89 95 95 100 1.7-11.2 3147/2.1=62, 2425=57...(16) HG3 PRO 112 + QG2 VAL 88 OK 60 68 93 96 1.7-5.2 1.8/3149=59, 3777/2.1=36...(12) HG LEU 84 + QG2 VAL 88 OK 28 60 93 51 1.7-4.9 ~2998=17, ~3138=15...(5) QB ARG 66 - QG2 VAL 388 far 5 95 5 - 3.0-15.3 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 5.1-6.9 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.1-12.3 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 7.0-30.4 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 8.7-12.3 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 8.8-34.0 Violated in 0 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 24 assignments used, quality = 0.83: QB GLU 76 + QG1 VAL 77 OK 69 77 95 94 3.4-4.7 2.5/2779=59, 4.0/2763=31...(11) HB2 LEU 65 + QG1 VAL 88 OK 46 78 70 84 1.8-12.6 1.8/2364=46, 2365=35...(8) QG PRO 75 - QG1 VAL 77 far 15 86 18 - 1.9-7.5 QG PRO 75 - QG1 VAL 88 far 9 87 10 - 3.8-11.7 QB ARG 70 - QG1 VAL 88 far 7 97 8 - 3.9-11.5 HB2 LEU 65 - QG1 VAL 388 far 4 78 5 - 2.0-29.0 QB ARG 70 - QG1 VAL 388 far 2 97 3 - 4.4-15.6 HB3 GLU 81 - QG1 VAL 388 far 2 60 3 - 4.4-37.0 HB3 GLU 81 - QG1 VAL 77 far 1 59 3 - 3.6-13.6 HB2 PRO 109 - QG1 VAL 77 far 0 77 0 - 4.8-23.3 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 5.4-9.5 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.4-8.7 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 5.6-12.0 QB GLU 76 - QG1 VAL 88 far 0 78 0 - 6.2-15.2 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 6.4-18.9 HG LEU 93 - QG1 VAL 377 far 0 62 0 - 6.6-41.0 HB2 PRO 109 - QG1 VAL 377 far 0 77 0 - 7.2-44.4 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 7.3-11.2 HG LEU 93 - QG1 VAL 77 far 0 62 0 - 8.3-24.2 HB2 PRO 109 - QG1 VAL 388 far 0 78 0 - 8.5-37.4 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 9.1-11.6 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 9.2-13.2 HB3 GLN 101 - QG1 VAL 377 far 0 86 0 - 9.6-39.2 HB VAL 104 - QG1 VAL 377 far 0 100 0 - 9.8-42.6 Violated in 11 structures by 0.25 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 12 assignments used, quality = 0.94: QB ARG 66 + QG1 VAL 88 OK 94 100 95 99 1.9-9.8 2426=57, 2425/2.1=50...(18) QB ARG 66 - QG1 VAL 388 far 5 100 5 - 2.1-17.2 HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 5.0-7.2 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 5.2-13.8 HB3 PRO 109 - QG1 VAL 77 far 0 57 0 - 5.5-23.0 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 6.0-11.8 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 6.5-9.1 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.1-11.4 HB2 LYS 80 - QG1 VAL 388 far 0 89 0 - 7.2-35.9 HB3 PRO 109 - QG1 VAL 377 far 0 57 0 - 7.6-44.7 HB3 PRO 109 - QG1 VAL 388 far 0 57 0 - 7.7-38.0 QB ARG 66 - QG1 VAL 77 far 0 99 0 - 7.7-13.0 Violated in 11 structures by 0.53 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + QG2 VAL 88 OK 92 100 93 99 2.8-9.6 2262/2.1=83, ~2270=41...(14) QD1 LEU 73 + QG2 VAL 88 OK 67 99 95 72 2.2-13.4 1103/1107=27...(9) ?HB3 LEU 73 - QG2 VAL 88 far 5 41 13 - 4.1-15.2 QD1 LEU 73 - QG2 VAL 388 far 5 99 5 - 3.3-06.8 QD2 LEU 62 - QG2 VAL 388 far 2 100 3 - 5.3-07.7 HB3 ARG 44 - QG2 VAL 388 far 2 99 3 - 5.2-25.2 ?HB3 LEU 73 - QG2 VAL 388 far 2 41 5 - 5.2-29.3 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 5.4-19.6 Violated in 3 structures by 0.30 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.98: HG2 PRO 112 + QG2 VAL 88 OK 98 100 100 98 3.0-4.5 1.8/3778=52, 3789/2.1=50...(11) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 7.6-31.3 Violated in 15 structures by 0.39 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 3 out of 8 assignments used, quality = 0.96: HD2 ARG 66 + QG2 VAL 88 OK 88 96 93 99 3.3-10.9 2.5/3144=76, 3.3/2425=59...(13) HA CYS 69 + QG2 VAL 88 OK 53 92 60 97 4.2-18.3 3.0/2561=57, 3.0/2557=44...(10) HB2 PHE 92 + QG2 VAL 88 OK 29 100 33 88 4.0-6.4 1158/1160=41, 473/4.2=34...(6) HD2 ARG 66 - QG2 VAL 388 far 5 96 5 - 4.1-28.5 HA CYS 69 - QG2 VAL 388 far 5 92 5 - 4.6-25.4 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 6.7-13.0 HE2 LYS 80 - QG2 VAL 388 far 0 83 0 - 9.7-34.6 HB2 CYS 49 - QG2 VAL 88 far 0 83 0 - 9.8-24.1 Violated in 8 structures by 0.20 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 12 assignments used, quality = 0.88: HA GLU 85 + QG2 VAL 88 OK 88 100 93 96 2.8-5.5 3032/2.1=66...(6) HA ALA 63 - QG2 VAL 88 far 3 63 5 - 5.1-13.3 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 5.6-18.7 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 5.9-36.1 HA ALA 63 - QG2 VAL 388 far 0 63 0 - 6.1-27.7 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 6.4-23.3 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 8.1-17.0 HA GLU 85 - QG2 VAL 388 far 0 100 0 - 8.1-33.1 HA ALA 43 - QG2 VAL 388 far 0 68 0 - 8.6-21.3 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 8.6-22.4 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 8.7-11.1 HA TYR 52 - QG2 VAL 388 far 0 63 0 - 9.9-23.8 Violated in 19 structures by 0.75 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 7 assignments used, quality = 0.00: H VAL 104 - HB2 PRO 126 poor 13 80 25 63 4.9-18.4 3.0/3587=63 H ARG 70 - HB VAL 88 far 10 96 10 - 5.1-17.1 H ARG 70 - HB VAL 388 far 2 96 3 - 5.8-54.4 H GLY 128 - HB2 PRO 126 lone 2 89 50 5 2.6-7.4 3704/1.8=2 H GLY 121 - HB2 PRO 126 far 0 80 0 - 6.0-14.2 H ALA 115 - HB VAL 88 far 0 100 0 - 6.6-9.8 H ALA 115 - HB VAL 388 far 0 100 0 - 8.8-62.7 Violated in 16 structures by 0.65 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.91: HZ PHE 47 + HA VAL 88 OK 91 96 95 100 1.7-22.5 88=91, 2.2/95=67...(13) HZ PHE 47 - HA VAL 388 far 5 96 5 - 2.5-52.6 H LEU 86 - HA VAL 88 far 0 100 0 - 6.0-7.1 HD1 TRP 72 - HA VAL 388 far 0 92 0 - 7.7-52.3 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 7.9-23.8 Violated in 1 structures by 0.93 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 10 assignments used, quality = 0.95: QE PHE 47 + HA VAL 88 OK 95 100 95 100 1.9-20.0 95=96, 2.2/88=85...(16) QE PHE 47 - HA VAL 388 far 5 100 5 - 2.0-34.9 HH2 TRP 72 - HA VAL 88 far 2 63 3 - 5.5-25.3 H GLU 67 - HA VAL 88 far 0 87 0 - 5.9-17.9 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 6.6-54.3 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.8-24.0 H GLU 67 - HA VAL 388 far 0 87 0 - 7.1-51.7 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 7.8-53.3 H TRP 72 - HA VAL 88 far 0 73 0 - 8.7-23.0 H TRP 72 - HA VAL 388 far 0 73 0 - 9.1-50.7 Violated in 1 structures by 0.79 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 100 3.0-4.1 1160/3.2=78, 1159/3.2=72...(8) H ALA 115 - HA VAL 88 far 0 76 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 12 99 13 - 5.7-20.6 H LEU 68 - HA VAL 388 far 0 99 0 - 6.4-50.0 H ALA 116 - HA VAL 88 far 0 93 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.91: H PHE 92 + HA VAL 88 OK 91 92 100 99 2.7-4.6 413/3155=63, 2769/3.2=57...(8) 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 6 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 1.9-3.1 4.4=100 H LEU 68 - HB VAL 88 far 0 90 0 - 6.4-18.3 H ALA 116 - HB VAL 88 far 0 76 0 - 7.2-10.5 H LEU 68 - HB VAL 388 far 0 90 0 - 7.6-52.1 H SER 79 - HB VAL 88 far 0 96 0 - 9.1-15.1 H SER 79 - HB VAL 388 far 0 96 0 - 9.6-66.2 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.1-3.6 4.0=93, 3161/2.1=82...(12) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.8-3.1 1121=92, 2768/2.1=55...(15) Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.92: H ARG 66 + QG2 VAL 88 OK 92 97 95 100 2.1-14.0 944=97, 945/2.1=74...(16) H ARG 66 - QG2 VAL 388 far 5 97 5 - 3.6-27.5 Violated in 1 structures by 0.50 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.77: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 3.3-4.0 4.2=100 H LEU 68 + QG2 VAL 88 OK 42 73 95 60 4.0-16.5 2446/2429=29...(6) H LEU 68 - QG2 VAL 388 far 4 73 5 - 4.6-25.1 H SER 79 - QG2 VAL 88 far 0 100 0 - 8.8-11.9 H LEU 89 - QG2 VAL 388 far 0 60 0 - 9.2-31.5 H SER 79 - QG2 VAL 388 far 0 100 0 - 9.7-36.9 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.99: QE PHE 47 + QG2 VAL 88 OK 93 98 95 100 1.7-15.6 316=96, 2.2/294=70...(22) H GLU 67 + QG2 VAL 88 OK 92 97 95 99 3.9-14.5 3.5/2429=62, 952/2425=56...(12) HH2 TRP 72 - QG2 VAL 88 far 8 83 10 - 4.9-19.4 QE PHE 47 - QG2 VAL 388 far 5 98 5 - 2.5-12.6 H GLU 67 - QG2 VAL 388 far 5 97 5 - 4.8-26.6 HZ2 TRP 72 - QG2 VAL 388 far 2 95 3 - 5.2-28.7 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 5.5-18.4 HH2 TRP 72 - QG2 VAL 388 far 0 83 0 - 6.7-27.9 Violated in 1 structures by 0.47 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.80: QD PHE 47 + QG2 VAL 88 OK 80 87 93 100 3.3-16.6 2.2/316=75, 2761/2.1=59...(10) QD PHE 47 - QG2 VAL 388 far 4 87 5 - 4.3-11.0 Violated in 16 structures by 1.00 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 12 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 99 1.5-3.4 4.2=82, 3159/2.1=59...(10) H SER 79 - QG1 VAL 77 far 12 95 13 - 2.2-7.5 H LEU 68 - QG1 VAL 388 far 5 90 5 - 5.0-27.1 H LEU 68 - QG1 VAL 88 far 2 90 3 - 5.0-14.9 H ALA 116 - QG1 VAL 88 far 0 76 0 - 5.7-7.7 H LEU 89 - QG1 VAL 77 far 0 80 0 - 6.0-16.6 H LEU 89 - QG1 VAL 388 far 0 81 0 - 7.5-33.1 H ALA 116 - QG1 VAL 388 far 0 76 0 - 7.9-34.7 H ALA 116 - QG1 VAL 77 far 0 75 0 - 8.0-21.9 H SER 79 - QG1 VAL 88 far 0 96 0 - 8.2-13.7 H LEU 89 - QG1 VAL 377 far 0 80 0 - 8.7-40.3 H SER 79 - QG1 VAL 388 far 0 96 0 - 9.4-39.1 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 1.6-3.8 3161/2.1=76, 4.1=75...(16) H VAL 88 - QG1 VAL 77 far 0 75 0 - 7.3-16.1 H VAL 88 - QG1 VAL 388 far 0 76 0 - 9.2-31.3 Violated in 11 structures by 0.02 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 9 assignments used, quality = 0.91: HB2 PHE 92 + HA LEU 89 OK 91 100 100 91 2.3-3.9 2.7/3192=45, 3185/4.1=42...(7) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.0-9.6 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 6.7-16.6 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 6.7-11.6 HE2 LYS 80 - HA GLN 382 far 0 52 0 - 8.1-70.1 HE2 LYS 80 - HA LEU 389 far 0 71 0 - 8.6-65.5 HE2 LYS 80 - HA LEU 89 far 0 71 0 - 8.7-19.7 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 9.1-58.1 HA CYS 69 - HA GLN 82 far 0 77 0 - 9.6-22.9 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 3 out of 15 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 84 +?HB3 LEU 73 OK 45 51 95 94 1.8-12.5 2.5/2999=88...(4) QD1 LEU 87 +?HB3 LEU 73 OK 26 51 78 65 3.5-17.0 3133/1781=42...(3) QD1 LEU 84 -?HB3 LEU 373 far 3 51 5 - 3.6-30.5 QD1 LEU 87 -?HB3 LEU 373 far 3 51 5 - 4.6-30.6 QD1 LEU 65 - HB3 LEU 89 far 2 96 3 - 4.8-13.7 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 5.4-8.5 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.7-7.0 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 6.1-30.8 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 6.5-34.3 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 8.4-34.0 QD2 LEU 89 - HB3 LEU 389 far 0 100 0 - 9.1-37.7 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 2 out of 26 assignments used, quality = 0.97: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.3-2.7 3.0=100 QB LEU 84 +?HB3 LEU 73 OK 23 45 53 99 2.5-16.2 2999=98, 2938/1781=37...(5) HG2 ARG 70 -?HB3 LEU 73 poor 15 51 30 - 4.3-6.4 QD LYS 80 - HB3 LEU 89 far 5 100 5 - 4.6-15.7 HG3 PRO 109 - HB3 LEU 89 far 5 100 5 - 4.0-8.9 QB LEU 84 -?HB3 LEU 373 far 2 45 5 - 2.4-42.4 HG2 ARG 78 - HB3 LEU 389 far 2 71 3 - 4.5-68.1 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.5-7.2 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 6.2-45.2 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 6.3-8.7 QD LYS 80 - HB3 LEU 389 far 0 100 0 - 6.7-48.6 HB2 ARG 108 - HB3 LEU 89 far 0 83 0 - 7.5-12.8 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 7.6-13.8 HG2 ARG 78 - HB3 LEU 89 far 0 71 0 - 7.6-19.0 HB2 LEU 86 - HB3 LEU 389 far 0 81 0 - 8.6-64.5 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 9.5-60.0 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 9.5-65.9 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 2 out of 18 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 OK 67 96 95 74 2.0-5.3 ~3029=32, 3182/3184=23...(7) HG3 GLU 85 - HB3 LEU 389 far 2 96 3 - 4.3-66.8 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.0-10.9 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 7.3-11.9 HB2 LEU 89 - HB3 LEU 389 far 0 100 0 - 8.8-65.1 HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 9.9-68.6 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 7 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 62 - HB2 LEU 89 far 0 76 0 - 5.9-13.4 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.9-8.7 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 6.2-17.5 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 7.4-58.4 HB3 LEU 89 - HB2 LEU 389 far 0 100 0 - 8.8-65.1 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 LEU 86 - HG LEU 89 far 2 100 3 - 4.4-10.0 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 7.3-20.4 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 7.5-16.0 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 8.6-59.2 HB3 LEU 89 - HG LEU 389 far 0 100 0 - 9.5-65.9 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 9 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 5.0-15.8 QD1 LEU 84 - HG LEU 389 far 0 100 0 - 5.5-35.2 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 6.1-8.5 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 6.6-10.5 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 7.3-31.6 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 8.4-34.8 QD2 LEU 89 - HG LEU 389 far 0 100 0 - 10.0-38.5 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 2 out of 11 assignments used, quality = 0.98: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.3-3.0 3.0=100 HG3 GLU 85 + HG LEU 89 OK 60 85 83 86 1.7-7.5 ~3029=53, 3180/2.1=33...(5) QB GLN 107 - HG LEU 89 far 4 81 5 - 5.4-12.6 HG3 GLU 114 - HG LEU 89 far 2 99 3 - 4.8-10.5 HG3 GLU 85 - HG LEU 389 far 2 85 3 - 4.6-67.8 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 9.1-69.7 HG3 GLU 76 - HG LEU 89 far 0 99 0 - 9.3-23.8 HB VAL 119 - HG LEU 89 far 0 99 0 - 9.4-13.6 HG3 GLU 76 - HG LEU 389 far 0 99 0 - 9.6-69.5 HB2 LEU 89 - HG LEU 389 far 0 96 0 - 9.6-66.1 HG2 PRO 40 - HG LEU 89 far 0 97 0 - 10.0-27.1 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 11 assignments used, quality = 0.86: QD2 LEU 62 + HA LEU 89 OK 86 100 95 91 3.1-11.8 147/3192=51...(7) QD1 LEU 73 - HA GLN 82 far 8 77 10 - 5.0-16.0 QD2 LEU 62 - HA LEU 389 far 5 100 5 - 4.8-32.2 ?HB3 LEU 73 - HA GLN 82 far 1 28 5 - 3.9-17.5 QD1 LEU 73 - HA GLN 382 far 0 77 0 - 7.2-35.9 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 7.3-15.3 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 7.7-16.7 QD1 LEU 73 - HA LEU 389 far 0 97 0 - 8.4-31.2 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 9.7-22.5 HB3 ARG 44 - HA LEU 389 far 0 100 0 - 9.9-53.9 Violated in 3 structures by 0.43 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.0-3.2 3.2=100 HB3 LEU 86 - QD1 LEU 89 far 2 100 3 - 4.7-8.8 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 5.0-16.3 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 5.6-13.1 HB3 LEU 89 - QD1 LEU 389 far 0 100 0 - 7.3-39.5 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 8.3-34.0 HB3 LEU 86 - QD1 LEU 389 far 0 100 0 - 8.3-37.6 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 8.4-28.6 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 9.5-35.6 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 3 out of 22 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.0-2.5 3.1=93, 3.0/749=37...(15) HG3 PRO 109 + QD1 LEU 89 OK 23 96 85 28 2.0-6.6 1262/3194=10...(6) QD LYS 80 - QD1 LEU 89 far 7 100 8 - 2.1-14.1 QD LYS 80 - QD1 LEU 389 far 5 100 5 - 3.1-25.7 HB3 ARG 108 - QD1 LEU 89 far 5 65 8 - 3.5-10.5 HB2 LEU 86 - QD1 LEU 89 far 3 63 5 - 4.3-8.8 HB2 LEU 45 - QD1 LEU 345 far 1 45 3 - 3.7-13.8 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 4.6-10.0 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 5.2-7.8 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 5.5-12.9 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 6.0-22.9 HB2 LEU 86 - QD1 LEU 389 far 0 63 0 - 7.5-39.1 HG2 ARG 70 - QD1 LEU 89 far 0 99 0 - 8.0-14.6 HG3 PRO 109 - QD1 LEU 389 far 0 96 0 - 8.1-41.3 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 8.3-28.2 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 8.3-40.3 HB2 ARG 108 - QD1 LEU 389 far 0 65 0 - 8.9-46.5 HB3 ARG 108 - QD1 LEU 389 far 0 65 0 - 9.3-46.3 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 2 out of 16 assignments used, quality = 0.98: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-3.2 3.2=100 HG3 GLU 85 + QD1 LEU 89 OK 55 85 85 76 1.7-5.3 ~3029=32, 3182/2.1=23...(8) HG3 GLU 114 - QD1 LEU 89 far 5 99 5 - 4.0-8.9 HG3 GLU 85 - QD1 LEU 389 far 4 85 5 - 4.3-41.1 QB GLN 107 - QD1 LEU 89 far 4 81 5 - 4.1-9.7 HB2 PRO 38 - QD1 LEU 45 far 1 56 3 - 3.6-10.0 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 5.7-11.0 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 6.0-42.6 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 6.6-11.3 HB2 LEU 89 - QD1 LEU 389 far 0 96 0 - 6.8-39.7 HG3 GLU 76 - QD1 LEU 389 far 0 99 0 - 7.1-42.4 HG3 GLU 76 - QD1 LEU 89 far 0 99 0 - 8.1-20.0 HG2 PRO 40 - QD1 LEU 89 far 0 97 0 - 8.4-20.8 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 8.6-13.7 HB2 GLN 64 - QD1 LEU 89 far 0 100 0 - 9.4-18.1 HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 + HG LEU 89 OK 29 81 70 51 2.4-6.4 2.1/3270=17, 3266=16...(9) HG LEU 73 - HG LEU 389 far 0 65 0 - 6.6-60.5 QD1 LEU 89 - HG LEU 389 far 0 100 0 - 8.3-40.3 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 2 out of 17 assignments used, quality = 0.98: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.0-3.2 3.2=100 HG3 GLU 85 + QD2 LEU 89 OK 58 85 80 85 1.7-6.9 1.8/3029=52, 3180/2.1=27...(7) HG3 GLU 114 - QD2 LEU 89 far 5 99 5 - 4.2-7.6 QB GLN 107 - QD2 LEU 89 far 4 81 5 - 4.1-8.8 HG2 PRO 40 - QD2 LEU 45 far 2 94 3 - 3.4-12.2 HB2 PRO 38 - QD2 LEU 45 far 2 94 3 - 4.1-11.3 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 5.4-39.2 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 6.3-40.9 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 6.7-9.5 HG3 GLU 76 - QD2 LEU 89 far 0 99 0 - 7.1-20.9 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 7.9-11.6 HG2 PRO 40 - QD2 LEU 89 far 0 97 0 - 8.3-21.2 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 8.4-17.0 HB2 PRO 38 - QD2 LEU 345 far 0 94 0 - 8.7-12.7 HB2 LEU 89 - QD2 LEU 389 far 0 96 0 - 8.8-37.9 HG2 PRO 97 - QD2 LEU 89 far 0 99 0 - 9.0-12.0 HG3 GLU 76 - QD2 LEU 389 far 0 99 0 - 9.5-40.6 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 3 out of 27 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 80 81 100 99 2.2-3.2 3.1=77, 3.0/764=43...(13) HG3 PRO 109 + QD2 LEU 89 OK 31 96 85 39 1.7-5.9 1682/1680=12...(7) QD LYS 80 - QD2 LEU 89 far 5 100 5 - 3.4-14.9 QD LYS 80 - QD2 LEU 389 far 2 100 3 - 3.3-24.1 QB LEU 84 - QD2 LEU 89 far 2 85 3 - 3.0-8.0 HB2 LEU 45 - QD2 LEU 345 far 2 81 3 - 4.3-14.1 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 4.8-10.6 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 5.0-11.8 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 5.5-21.3 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 5.9-10.1 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 5.9-9.6 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 7.7-27.6 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 8.2-12.9 HG2 ARG 70 - QD2 LEU 89 far 0 99 0 - 8.6-14.6 HG2 ARG 70 - QD2 LEU 389 far 0 99 0 - 8.6-33.5 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 8.8-33.8 HB2 ARG 108 - QD2 LEU 389 far 0 65 0 - 8.9-44.7 HB3 ARG 108 - QD2 LEU 389 far 0 65 0 - 8.9-44.4 HG3 PRO 109 - QD2 LEU 389 far 0 96 0 - 9.2-39.5 QD LYS 80 - QD2 LEU 345 far 0 98 0 - 9.4-14.5 HB2 LEU 86 - QD2 LEU 389 far 0 63 0 - 9.9-37.2 QB LEU 84 - QD2 LEU 45 far 0 81 0 - 9.9-22.4 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 10.0-38.5 HG3 ARG 123 - QD2 LEU 89 far 0 90 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 10 assignments used, quality = 0.95: HB3 LEU 89 + QD2 LEU 89 OK 95 100 100 95 2.2-3.2 3.2=82, 3.0/365=35...(8) HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 4.6-16.6 HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 5.2-11.6 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 5.3-9.2 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 6.8-32.2 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 7.9-28.0 HB3 LEU 89 - QD2 LEU 389 far 0 100 0 - 9.1-37.7 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 9.8-33.9 Violated in 16 structures by 0.14 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 8 assignments used, quality = 0.98: HB2 PHE 92 + QD2 LEU 89 OK 98 100 100 98 2.7-5.6 2.7/3200=66, 3168/4.1=50...(10) HB2 CYS 49 - QD2 LEU 45 poor 19 83 23 - 3.9-7.3 HE2 LYS 80 - QD2 LEU 89 far 4 87 5 - 4.2-17.1 HD2 ARG 66 - QD2 LEU 89 far 2 97 3 - 5.4-10.5 HE2 LYS 80 - QD2 LEU 389 far 2 87 3 - 4.5-39.6 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 6.7-10.4 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 7.6-33.4 HB2 CYS 49 - QD2 LEU 345 far 0 83 0 - 9.6-13.0 Violated in 5 structures by 0.16 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 1.6-5.1 1145=83, 1144/3.0=78...(7) H GLY 94 - HG LEU 89 poor 10 98 30 35 5.0-8.7 1179/3270=17...(3) H ALA 117 - HG LEU 89 far 0 99 0 - 7.9-12.6 H VAL 77 - HG LEU 89 far 0 92 0 - 8.4-20.1 H VAL 77 - HG LEU 389 far 0 92 0 - 8.6-68.8 Violated in 1 structures by 0.01 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 3.0-4.6 3196/2.1=94, 5.3=93...(10) H ALA 116 - HG LEU 89 far 2 100 3 - 6.0-9.8 H GLN 101 - HG LEU 89 far 0 96 0 - 9.2-14.2 H LEU 89 - HG LEU 389 far 0 100 0 - 9.4-64.0 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 6 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.0-3.4 4.0=100 H ALA 116 - HB3 LEU 89 far 2 99 3 - 5.4-10.1 H LEU 89 - HB3 LEU 389 far 0 99 0 - 8.9-63.0 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.4 4.0=100 H ALA 116 - HB2 LEU 89 far 2 100 3 - 5.2-9.8 H LEU 89 - HB2 LEU 389 far 0 100 0 - 9.6-63.1 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 9 assignments used, quality = 0.88: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 51 75 70 98 2.9-7.2 385=95, 356/3.6=35...(4) H GLN 82 - HA GLN 382 far 0 76 0 - 6.1-71.9 H GLU 85 - HA LEU 89 far 0 96 0 - 6.4-7.9 H GLU 85 - HA GLN 382 far 0 75 0 - 7.5-68.9 H GLU 85 - HA LEU 389 far 0 96 0 - 8.5-63.8 H GLN 82 - HA LEU 389 far 0 97 0 - 8.7-66.5 H LEU 118 - HA LEU 89 far 0 65 0 - 9.2-11.2 H GLN 82 - HA LEU 89 far 0 97 0 - 9.8-14.6 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 6 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 5.4-8.0 H LEU 89 - HA GLN 382 far 0 83 0 - 6.9-66.5 H LEU 89 - HA GLN 82 far 0 83 0 - 6.9-10.4 H LEU 68 - HA LEU 89 far 0 100 0 - 9.4-17.7 H ALA 116 - HA GLN 82 far 0 82 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.97: QD PHE 92 + HA LEU 89 OK 97 98 100 99 2.6-4.5 2.7/3168=87, 147/3177=62...(9) HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.7-8.5 H LEU 96 - HA LEU 89 far 0 68 0 - 7.2-9.5 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 8.9-13.0 HE22 GLN 107 - HA LEU 89 far 0 98 0 - 9.8-14.1 Violated in 1 structures by 0.02 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.92: HA SER 111 + QD1 LEU 89 OK 92 96 98 99 1.9-4.8 3737=88, 2.9/3194=55...(8) HA SER 111 - QD1 LEU 389 far 0 96 0 - 5.6-40.1 Violated in 7 structures by 0.30 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.97: H SER 111 + QD1 LEU 89 OK 97 100 98 100 1.8-5.0 1264=81, 2.9/3193=67...(10) H GLN 107 - QD1 LEU 89 far 7 99 8 - 4.2-10.2 H SER 111 - QD1 LEU 389 far 0 100 0 - 5.9-41.4 Violated in 5 structures by 0.19 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.74: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.8-4.1 4.7=93, 1949/2.1=91...(13) H LEU 93 + QD1 LEU 89 OK 36 60 88 69 2.5-6.1 3197/2.1=35, 1175/3.2=35...(6) H LEU 45 - QD1 LEU 345 far 1 59 3 - 4.8-15.6 H LEU 62 - QD1 LEU 89 far 0 92 0 - 7.0-14.8 H ALA 102 - QD1 LEU 89 far 0 76 0 - 8.1-12.3 H GLN 64 - QD1 LEU 89 far 0 73 0 - 8.6-15.9 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.17 A): 1 out of 7 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.3-4.4 3.0/859=71, 4.7=70...(9) H ALA 116 - QD1 LEU 89 far 5 100 5 - 4.4-7.9 H GLN 101 - QD1 LEU 89 far 0 96 0 - 7.9-11.9 H LEU 89 - QD1 LEU 389 far 0 100 0 - 7.9-37.9 H GLN 59 - QD1 LEU 89 far 0 85 0 - 8.9-13.4 H LEU 68 - QD1 LEU 45 far 0 60 0 - 9.3-13.4 H LEU 68 - QD1 LEU 89 far 0 100 0 - 9.5-15.6 Violated in 7 structures by 0.02 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 5 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 1.6-4.2 690=82, 3.0/764=73...(12) H LEU 93 + QD2 LEU 89 OK 68 83 100 82 3.0-5.0 444/3185=37, 1175/3.2=33...(7) H LEU 45 - QD2 LEU 345 far 0 98 0 - 5.6-15.9 H LEU 62 - QD2 LEU 89 far 0 99 0 - 7.1-13.2 H GLN 64 - QD2 LEU 89 far 0 92 0 - 7.7-14.4 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.3-4.2 1131/3184=66...(11) H ALA 116 + QD2 LEU 89 OK 70 100 75 93 4.4-6.4 979=55, 565/1287=46...(8) H GLN 101 - QD2 LEU 89 far 0 96 0 - 8.2-10.2 H LEU 68 - QD2 LEU 89 far 0 100 0 - 8.8-14.8 H GLN 59 - QD2 LEU 89 far 0 85 0 - 8.8-11.5 H LEU 89 - QD2 LEU 389 far 0 100 0 - 9.2-36.1 Violated in 3 structures by 0.02 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + QD2 LEU 89 OK 100 100 100 100 1.8-4.0 1264/2.1=91, 566/1287=49...(10) H GLN 107 - QD2 LEU 89 far 10 99 10 - 5.4-9.2 H SER 111 - QD2 LEU 389 far 0 100 0 - 7.0-39.6 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.94: QD PHE 92 + QD2 LEU 89 OK 94 97 100 96 2.4-4.9 2.7/3185=63...(14) HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 5.8-10.2 H LEU 96 - QD2 LEU 89 far 0 99 0 - 6.1-8.5 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 7.5-11.0 Violated in 4 structures by 0.07 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QG GLN 82 - QG GLU 390 far 3 68 5 - 3.7-33.6 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 5 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-3.1 3.5=100 HA ALA 43 - QG GLU 90 far 0 100 0 - 8.1-27.8 HA2 GLY 39 - QG GLU 90 far 0 85 0 - 8.3-30.4 HA ALA 42 - QG GLU 90 far 0 90 0 - 9.4-31.2 HA2 GLY 39 - QG GLU 390 far 0 85 0 - 9.5-30.6 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.93: HA LEU 87 + QB GLU 90 OK 93 100 100 93 2.1-3.7 407/1143=78, 120/201=67 HA GLU 41 - QB GLU 90 far 0 68 0 - 7.1-28.2 HA GLU 41 - QB GLU 390 far 0 68 0 - 7.6-34.5 HA ALA 95 - QB GLU 90 far 0 100 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 2 out of 6 assignments used, quality = 0.80: QE PHE 47 + QB GLU 90 OK 62 81 95 81 4.6-20.8 402/1143=64, 425/1164=32 HH2 TRP 72 + QB GLU 90 OK 49 99 50 99 4.7-24.8 201=98, 120/3204=49 HZ2 TRP 72 - QB GLU 90 far 5 71 8 - 6.0-24.0 HH2 TRP 72 - QB GLU 390 far 5 99 5 - 5.2-38.8 QE PHE 47 - QB GLU 390 far 4 81 5 - 4.9-22.1 HZ2 TRP 72 - QB GLU 390 far 4 71 5 - 3.2-39.7 Violated in 5 structures by 0.84 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.97: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.3 3.4=100 H GLY 94 + QB GLU 90 OK 24 90 65 41 4.7-5.9 430/1164=30, 3208/2.5=15 H VAL 77 - QB GLU 390 far 0 78 0 - 8.1-47.0 H VAL 77 - QB GLU 90 far 0 78 0 - 10.0-17.0 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.6-3.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.90: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 3.0=100 H GLY 94 + HA GLU 90 OK 24 97 100 25 3.2-4.9 1176/3277=15, 3206/2.5=11 H VAL 77 - HA GLU 390 far 0 90 0 - 9.2-65.8 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 3 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 7.9-16.2 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 9.5-19.9 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 5 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 6.5-10.9 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 7.5-16.4 QB ARG 66 - HG3 GLN 391 far 0 89 0 - 7.6-35.5 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 87 - HG3 GLN 91 poor 20 100 20 - 3.6-7.5 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 2 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 87 - HG2 GLN 91 lone 3 99 23 13 4.8-8.0 ~3218=5, 3.2/3213=3...(4) Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 65 + HG2 GLN 91 OK 95 100 95 100 1.9-16.4 2.1/3214=87, 3215/1.8=73...(10) QD1 LEU 87 - HG2 GLN 91 poor 7 85 28 31 3.3-8.3 3218/2.5=18, 3215/1.8=8...(4) QD1 LEU 65 - HG2 GLN 391 far 5 100 5 - 4.7-23.0 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.6-9.7 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.5-29.6 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 7.8-10.6 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 7.8-18.6 Violated in 4 structures by 0.63 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.94: QD2 LEU 65 + HG2 GLN 91 OK 94 100 95 99 1.7-18.8 3216/1.8=79, 2.1/3213=56...(10) QD2 LEU 65 - HG2 GLN 391 far 5 100 5 - 2.1-23.1 HG2 ARG 44 - HG2 GLN 91 far 5 99 5 - 3.3-31.3 HG2 ARG 44 - HG2 GLN 391 far 0 99 0 - 9.1-45.8 Violated in 1 structures by 0.73 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 65 + HG3 GLN 91 OK 95 100 95 100 2.0-16.1 2.1/3216=87, 3213/1.8=70...(9) QD1 LEU 87 - HG3 GLN 91 poor 10 95 25 43 4.3-8.4 292/295=19, 3218/2.5=17...(5) QD1 LEU 65 - HG3 GLN 391 far 5 100 5 - 5.0-23.6 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 6.6-29.3 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.7-9.4 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 7.4-10.7 QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 7.8-19.0 Violated in 2 structures by 0.61 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 65 + HG3 GLN 91 OK 93 100 95 99 1.6-18.5 3214/1.8=72, 2.1/3215=54...(8) QD2 LEU 65 - HG3 GLN 391 far 5 100 5 - 2.3-23.6 HG2 ARG 44 - HG3 GLN 91 far 2 100 3 - 4.8-30.8 HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 8.0-46.3 Violated in 1 structures by 0.71 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 65 + QB GLN 91 OK 95 100 95 100 1.6-15.4 3216/2.5=85, 3214/2.5=84...(12) QD2 LEU 65 - QB GLN 391 far 5 100 5 - 1.6-11.3 HG2 ARG 44 - QB GLN 91 lone 3 99 25 10 3.1-25.9 319/314=9 HG2 ARG 44 - QB GLN 391 far 0 99 0 - 8.7-31.9 Violated in 1 structures by 0.52 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 3 out of 9 assignments used, quality = 0.98: QD1 LEU 65 + QB GLN 91 OK 95 100 95 100 1.9-13.3 3219/2.5=76, 2.1/3217=71...(12) QD1 LEU 87 + QB GLN 91 OK 41 85 100 49 2.2-6.2 292/288=17, 318/314=15...(7) QD2 LEU 89 + QB GLN 91 OK 33 81 90 46 5.4-7.1 1154/3.4=29, 1170/3.9=24 QD1 LEU 65 - QB GLN 391 far 5 100 5 - 3.4-11.2 QD1 LEU 84 - QB GLN 91 far 4 85 5 - 6.0-8.3 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 7.1-24.9 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 8.6-07.3 QD1 LEU 87 - QB GLN 391 far 0 85 0 - 8.9-14.1 Violated in 1 structures by 0.01 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.86: QD1 LEU 65 + HA GLN 91 OK 86 100 88 99 3.9-16.6 2401/3.6=64, 3213/3.8=47...(10) QD1 LEU 87 - HA GLN 91 far 13 85 15 - 4.5-8.3 QD2 LEU 89 - HA GLN 91 far 6 81 8 - 5.6-8.4 QD1 LEU 65 - HA GLN 391 far 2 100 3 - 5.5-25.1 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 7.9-29.5 QD1 LEU 84 - HA GLN 91 far 0 85 0 - 8.8-10.9 QD2 LEU 45 - HA GLN 391 far 0 60 0 - 9.2-20.6 Violated in 19 structures by 1.56 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.68: HA2 GLY 94 + HA GLN 91 OK 68 100 95 71 3.5-5.6 3.5/1860=38, 2.9/1861=37...(5) HA LEU 93 - HA GLN 91 far 0 100 0 - 6.5-7.2 HA LEU 45 - HA GLN 91 far 0 98 0 - 8.1-32.5 HA LEU 62 - HA GLN 91 far 0 65 0 - 8.2-19.0 HA LEU 62 - HA GLN 391 far 0 65 0 - 8.4-51.7 HA LEU 45 - HA GLN 391 far 0 98 0 - 9.2-44.6 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.2-11.0 Violated in 9 structures by 0.26 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 1 out of 11 assignments used, quality = 0.24: HA LEU 62 + HG2 GLN 91 OK 24 100 35 68 6.2-18.7 2368/3213=49, 2369/3214=36 HA2 GLY 94 - HG2 GLN 91 poor 16 73 53 42 5.2-8.4 3220/3.8=33, 4.8/3310=12 HA3 GLY 94 - HG2 GLN 91 far 10 99 10 - 5.9-9.2 HA ARG 66 - HG2 GLN 91 far 6 85 8 - 6.4-21.2 HA LEU 45 - HG2 GLN 91 far 2 87 3 - 6.9-32.7 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 7.1-9.5 HA LEU 45 - HG2 GLN 391 far 0 87 0 - 7.5-42.1 HA LEU 62 - HG2 GLN 391 far 0 100 0 - 7.5-49.1 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 7.7-10.1 HA ARG 66 - HG2 GLN 391 far 0 85 0 - 7.9-50.2 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 8.3-11.1 Violated in 20 structures by 2.51 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 62 + HA PHE 92 OK 92 97 95 100 3.7-12.1 147/3.7=74, 2317/2.9=72...(14) QD2 LEU 62 - HA PHE 392 far 5 97 5 - 4.2-27.7 HB3 ARG 44 - HA PHE 92 far 0 83 0 - 9.8-24.7 QD1 LEU 73 - HA PHE 92 far 0 99 0 - 9.8-17.9 Violated in 1 structures by 0.35 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 65 + HA PHE 92 OK 94 99 95 100 2.0-16.0 2.1/3230=92, 1171/2.9=61...(20) QD2 LEU 65 - HA PHE 392 far 5 99 5 - 3.1-25.1 HG2 ARG 44 - HA PHE 92 far 0 100 0 - 8.2-27.7 Violated in 1 structures by 0.58 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 65 + HA PHE 92 OK 95 100 95 100 1.9-13.5 2394=64, 2.1/3229=45...(21) QD1 LEU 65 - HA PHE 392 far 5 100 5 - 3.0-25.3 QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.3-7.8 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 6.2-10.3 QD1 LEU 84 - HA PHE 92 far 0 93 0 - 9.4-11.4 Violated in 6 structures by 0.56 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 0 100 0 - 6.1-7.2 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 6.9-10.0 QG2 ILE 100 - HA PHE 92 far 0 60 0 - 7.4-10.4 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 9.7-12.3 QD1 LEU 122 - HA PHE 92 far 0 100 0 - 9.7-11.6 Violated in 20 structures by 2.00 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.1-3.4 1716=62, 1712/3230=54...(18) QG ARG 66 - HA PHE 92 far 0 96 0 - 6.9-13.7 QG ARG 48 - HA PHE 92 far 0 92 0 - 7.0-25.4 QG ARG 66 - HA PHE 392 far 0 96 0 - 7.3-36.1 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 9.1-12.2 QG ARG 48 - HA PHE 392 far 0 92 0 - 9.3-29.5 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 11 assignments used, quality = 0.97: QD1 LEU 65 + HB3 PHE 92 OK 94 99 95 100 1.6-11.9 2395/2.7=76, 3230/3.0=73...(16) QD2 LEU 89 + HB3 PHE 92 OK 51 76 78 87 4.0-7.0 3185/1.8=58, 3200/2.7=50...(5) QD1 LEU 87 - HB3 PHE 47 far 7 47 15 - 4.5-22.9 QD1 LEU 65 - HB3 PHE 392 far 5 99 5 - 1.8-26.3 QD1 LEU 87 - HB3 PHE 92 far 2 81 3 - 5.7-9.6 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.5-8.3 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.0-18.2 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 7.1-24.2 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 7.8-10.3 QD2 LEU 89 - HB3 PHE 47 far 0 43 0 - 9.6-19.2 Violated in 1 structures by 0.08 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + HB2 PHE 92 OK 95 100 95 100 2.1-11.9 2395/2.7=78, 3230/3.0=75...(16) QD2 LEU 89 + HB2 PHE 92 OK 90 90 100 100 2.7-5.6 3185=90, 3200/2.7=60...(10) QD1 LEU 65 - HB2 PHE 392 far 5 100 5 - 2.5-27.5 QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.0-9.0 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 7.9-10.3 Violated in 1 structures by 0.01 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 13 assignments used, quality = 0.85: QB ALA 95 + HB3 PHE 92 OK 73 73 100 99 4.1-5.4 3232/3.0=73, ~3241=45...(10) QB ALA 43 + HB3 PHE 47 OK 43 47 100 93 3.0-6.4 2504/2508=75...(7) HG LEU 45 - HB3 PHE 47 poor 11 36 30 - 6.2-9.3 QG ARG 66 - HB3 PHE 92 poor 9 100 35 25 5.2-12.1 2413/3233=17, 2432/308=9 QG ARG 66 - HB3 PHE 392 far 2 100 3 - 5.2-37.2 QB ALA 43 - HB3 PHE 347 far 2 47 5 - 3.7-17.7 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.2-22.4 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 8.4-9.8 HG LEU 45 - HB3 PHE 347 far 0 36 0 - 8.4-38.4 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 8.8-19.3 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 9.2-12.6 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 3 out of 12 assignments used, quality = 1.00: HB2 LEU 65 + HB3 PHE 92 OK 94 99 95 100 3.4-15.5 3.2/3233=50, ~2395=48...(14) HB2 LEU 93 + HB3 PHE 92 OK 92 97 100 94 5.4-6.2 4.0/3246=40, ~3284=34...(10) QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 3.6-4.4 677/4.0=74, 2505/2508=70...(8) HB2 LEU 65 - HB3 PHE 392 far 5 99 5 - 3.4-52.2 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 7.1-9.6 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 7.4-60.1 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 7.9-10.9 QB ARG 46 - HB3 PHE 347 far 0 54 0 - 8.0-21.7 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 8.6-11.8 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 9.0-10.8 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.0-11.1 HB3 GLU 81 - HB3 PHE 392 far 0 100 0 - 10.0-62.1 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 2 out of 10 assignments used, quality = 0.95: QD2 LEU 62 + HB3 PHE 92 OK 92 97 95 100 1.8-10.4 147/2.7=85, 3238/1.8=81...(19) HB3 ARG 44 + HB3 PHE 47 OK 38 48 98 81 3.9-6.3 3.0/1809=53, ~1810=50...(4) QD2 LEU 62 - HB3 PHE 392 far 5 97 5 - 2.3-28.9 QD1 LEU 73 - HB3 PHE 47 lone 4 65 33 17 5.2-8.1 1926/4.5=12, 1151/1809=4 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 8.7-16.3 HB3 ARG 44 - HB3 PHE 347 far 0 48 0 - 9.0-44.1 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 9.1-10.6 QD1 LEU 73 - HB3 PHE 347 far 0 65 0 - 9.3-23.0 QD1 LEU 73 - HB3 PHE 392 far 0 99 0 - 9.9-27.8 Violated in 1 structures by 0.06 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 62 + HB2 PHE 92 OK 92 97 95 100 2.0-10.6 147/2.7=84, 3228/3.0=64...(21) QD2 LEU 62 - HB2 PHE 392 far 5 97 5 - 2.8-30.1 QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 8.8-15.6 QD1 LEU 73 - HB2 PHE 392 far 0 99 0 - 9.9-29.0 Violated in 1 structures by 0.28 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.1-3.1 3.7=100 H LEU 96 + HA PHE 92 OK 57 87 88 75 3.4-5.6 3.7/3232=43, 445/3241=35...(5) HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.9-6.5 H PHE 50 - HA PHE 92 far 0 78 0 - 6.5-24.7 H PHE 50 - HA PHE 392 far 0 78 0 - 7.2-44.8 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 8.1-11.9 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 4 assignments used, quality = 0.93: QD PHE 50 + HA PHE 92 OK 93 99 95 99 2.5-18.6 284/3230=69, 2.2/84=67...(6) QD PHE 50 - HA PHE 392 far 5 99 5 - 3.2-29.9 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 6.4-22.5 HD2 HIS 51 - HA PHE 392 far 0 85 0 - 8.3-42.4 Violated in 3 structures by 0.73 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 3.0-3.8 3.0/3232=76, 426/2.9=60...(11) HE21 GLN 101 - HA PHE 92 poor 20 100 20 - 5.6-7.8 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 7.1-16.6 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 7.8-11.7 H GLY 57 - HA PHE 92 far 0 99 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 - HA PHE 92 far 16 90 18 - 5.7-13.2 H GLN 64 - HA PHE 92 far 0 99 0 - 7.0-15.9 H LEU 62 - HA PHE 392 far 0 90 0 - 7.3-51.3 H GLN 64 - HA PHE 392 far 0 99 0 - 8.2-49.1 HE1 HIS 51 - HA PHE 92 far 0 78 0 - 9.0-26.6 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.7 2.7=100 H LEU 96 - HB3 PHE 92 far 15 98 15 - 5.4-7.6 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 2 out of 9 assignments used, quality = 0.87: H ALA 95 + HB3 PHE 92 OK 67 68 100 98 5.2-5.9 3241/3.0=55, ~1716=47...(7) H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.2 4.0=100 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 6.6-15.9 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 7.1-14.7 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 7.6-8.9 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 7.6-10.8 H GLY 57 - HB3 PHE 92 far 0 73 0 - 9.4-14.2 H PHE 47 - HB3 PHE 347 far 0 62 0 - 9.6-39.8 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 9.7-46.3 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 7 assignments used, quality = 0.99: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.5-4.0 4.6=93, 444/1.8=93...(15) H LEU 62 + HB3 PHE 92 OK 57 71 90 89 3.9-11.8 186/2.7=35, ~1852=34...(8) H GLN 64 - HB3 PHE 92 far 2 90 3 - 6.0-14.8 H LEU 62 - HB3 PHE 392 far 0 71 0 - 6.1-52.5 H GLN 64 - HB3 PHE 392 far 0 90 0 - 7.1-50.4 H GLN 64 - HB3 PHE 47 far 0 54 0 - 8.2-12.4 H LEU 93 - HB3 PHE 47 far 0 61 0 - 9.6-22.4 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.9 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 7.8-24.0 H PHE 92 - HB3 PHE 347 far 0 63 0 - 8.7-47.5 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.5 2.7=100 H LEU 96 + HB2 PHE 92 OK 21 98 33 65 5.3-7.1 440/444=27, 3239/3.0=26...(4) HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 7.4-11.1 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 5 assignments used, quality = 0.96: H LEU 93 + HB2 PHE 92 OK 96 97 100 100 2.0-2.8 444=95, 419/429=62...(14) H LEU 62 - HB2 PHE 92 far 9 71 13 - 5.0-12.0 H GLN 64 - HB2 PHE 92 far 0 90 0 - 7.1-14.5 H LEU 62 - HB2 PHE 392 far 0 71 0 - 7.3-54.0 H GLN 64 - HB2 PHE 392 far 0 90 0 - 8.9-51.9 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.2-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.2 3.2=100 QD1 LEU 89 - HB3 LEU 93 poor 12 71 43 41 2.8-6.6 396/1.8=13, 3263/3.0=10...(7) Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.97: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.1-3.2 3.2=100 QB ALA 115 + QD1 LEU 93 OK 60 78 100 77 1.7-4.3 3253/2.1=28, 1684/2.1=18...(14) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 5.1-12.5 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 8.3-33.3 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 4 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.1-3.2 3.2=95, 3.0/881=47...(11) QB ALA 115 + QD2 LEU 93 OK 62 78 100 79 1.7-4.4 3252/2.1=23...(13) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 5.8-12.7 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 8.0-32.7 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.2 3.2=100 HB3 LEU 96 - HB3 LEU 93 far 2 81 3 - 4.6-7.3 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.1-7.8 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 6.8-10.0 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 12 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLN 101 - HB3 LEU 93 poor 7 95 23 35 2.7-7.7 4.4/1199=13, 3267/3.2=9...(5) HB VAL 104 - HB3 LEU 93 far 2 63 3 - 4.4-8.3 HB3 PRO 112 - HB3 LEU 93 far 2 60 3 - 4.0-10.6 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 6.8-10.1 HB3 GLU 81 - HB3 LEU 393 far 0 100 0 - 8.1-65.9 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 8.6-15.3 HB3 GLU 113 - HB3 LEU 93 far 0 85 0 - 8.8-15.6 HB2 LEU 65 - HB3 LEU 393 far 0 98 0 - 9.1-55.8 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.2-12.1 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 9.6-12.6 HB3 GLU 81 - HB3 LEU 93 far 0 100 0 - 9.7-21.7 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 12 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 2 68 3 - 4.4-8.3 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 5.7-10.4 QG PRO 75 - HB3 LEU 393 far 0 100 0 - 7.3-43.7 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 8.0-14.7 HB2 GLU 81 - HB3 LEU 393 far 0 78 0 - 8.4-65.0 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 8.4-11.4 QB GLU 76 - HB3 LEU 393 far 0 100 0 - 8.6-47.0 HB2 GLU 81 - HB3 LEU 93 far 0 78 0 - 8.6-20.5 QG PRO 75 - HB3 LEU 93 far 0 100 0 - 8.7-20.5 QB GLU 76 - HB3 LEU 93 far 0 100 0 - 9.1-25.1 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 10.0-12.9 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 5 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 7.3-55.9 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 7.4-14.6 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 7.4-18.1 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 8.4-57.2 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 3.3-4.6 3318/3.2=93, 3332/3.0=91...(13) Violated in 0 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 2.9-4.4 2.1/3332=98, 2.1/3330=84...(14) Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.6-2.0 3332=100, 3318/881=63...(18) 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 10 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 7.2-13.4 HB3 LEU 93 - QG PRO 375 far 0 97 0 - 7.3-43.7 HG LEU 62 - HG LEU 393 far 0 73 0 - 7.9-58.6 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 8.1-13.4 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.2-17.3 HG LEU 62 - QG PRO 75 far 0 68 0 - 8.5-18.3 HB3 LEU 93 - QG PRO 75 far 0 97 0 - 8.7-20.5 HB3 LEU 65 - HG LEU 393 far 0 83 0 - 8.8-57.2 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 + HG LEU 93 OK 24 87 65 43 1.8-6.5 ~3270=10, 396/3.0=9...(9) HG LEU 73 - QG PRO 75 far 12 96 13 - 1.7-8.0 ?HB3 LEU 73 - QG PRO 75 lone 3 94 53 6 2.4-5.7 1003/995=6 QD1 LEU 89 - QG PRO 375 far 0 82 0 - 4.8-23.2 QD2 LEU 93 - QG PRO 375 far 0 97 0 - 5.3-20.8 QD1 LEU 89 - QG PRO 75 far 0 82 0 - 6.5-14.8 QD2 LEU 93 - QG PRO 75 far 0 97 0 - 7.7-18.0 QD1 LEU 45 - QG PRO 75 far 0 73 0 - 8.8-16.1 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 4 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 75 poor 14 63 23 - 2.8-12.1 QD1 LEU 86 - HG LEU 93 far 0 68 0 - 5.7-13.9 QD1 LEU 86 - QG PRO 375 far 0 63 0 - 7.2-20.3 Violated in 12 structures by 0.74 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.1-4.1 3318/2.1=99, 3332/389=72...(13) QD1 LEU 96 - QG PRO 375 far 0 97 0 - 7.5-19.2 QD1 LEU 96 - QG PRO 75 far 0 97 0 - 9.2-18.8 Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 2 out of 16 assignments used, quality = 0.87: HG3 PRO 109 + QD2 LEU 93 OK 81 100 88 92 2.8-5.6 2.3/3276=57, 3270/2.1=52...(9) HG LEU 89 + QD2 LEU 93 OK 34 83 73 57 2.4-6.4 3270/2.1=23, 3181=15...(9) QD LYS 80 - QD2 LEU 393 far 5 97 5 - 5.0-23.7 QD LYS 80 - QD2 LEU 93 far 0 97 0 - 5.8-17.8 HG2 ARG 78 - QD2 LEU 393 far 0 89 0 - 6.4-39.6 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.4-9.8 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 6.6-10.0 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 7.3-11.1 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 7.5-11.2 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 7.8-10.3 QE MET 83 - QD2 LEU 93 far 0 78 0 - 7.9-13.7 QB LEU 84 - QD2 LEU 393 far 0 100 0 - 8.5-20.7 HG2 ARG 70 - QD2 LEU 393 far 0 99 0 - 9.1-32.8 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 9.3-12.1 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 9.4-33.3 HG2 ARG 70 - QD2 LEU 93 far 0 99 0 - 9.9-18.3 Violated in 9 structures by 0.21 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 2 out of 13 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-3.2 3.2=100 HB3 GLN 101 + QD2 LEU 93 OK 30 83 60 60 2.0-6.7 4065/3318=30...(6) HG LEU 118 - QD2 LEU 93 far 12 100 13 - 4.5-7.1 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 5.0-8.4 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.4-8.6 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 6.8-9.2 HB3 GLU 81 - QD2 LEU 393 far 0 98 0 - 7.3-39.4 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 7.5-13.8 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.3-11.9 HB3 GLU 113 - QD2 LEU 393 far 0 96 0 - 8.3-37.6 HB2 ARG 74 - QD2 LEU 393 far 0 98 0 - 8.6-33.0 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 9.1-18.5 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 9.2-31.1 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 19 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 9 92 10 - 3.7-7.2 QG PRO 75 - QD2 LEU 393 far 0 85 0 - 5.3-20.8 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 5.7-8.9 QB GLU 76 - QD2 LEU 393 far 0 92 0 - 5.8-23.4 HB2 GLU 81 - QD2 LEU 393 far 0 99 0 - 7.2-38.6 QB GLU 76 - QD2 LEU 93 far 0 92 0 - 7.2-20.9 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 7.4-11.2 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 7.5-9.7 QG PRO 75 - QD2 LEU 93 far 0 85 0 - 7.7-18.0 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 8.2-11.5 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 8.6-17.6 HB2 GLU 113 - QD2 LEU 393 far 0 97 0 - 8.7-37.5 HB3 PRO 126 - QD2 LEU 93 far 0 73 0 - 8.7-18.4 QB GLN 82 - QD2 LEU 393 far 0 99 0 - 9.3-25.8 QB ARG 70 - QD2 LEU 393 far 0 65 0 - 9.5-17.5 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 9.5-16.5 QB ARG 70 - QD2 LEU 93 far 0 65 0 - 9.6-15.2 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 2 out of 10 assignments used, quality = 0.89: HG2 GLN 101 + QD2 LEU 93 OK 67 100 78 87 2.0-6.2 3503/3318=42...(10) QG GLN 105 + QD2 LEU 93 OK 66 68 98 99 1.7-4.9 3273/2.1=55, 2.9/1231=43...(11) HG2 GLU 114 - QD2 LEU 93 far 2 90 3 - 5.2-10.7 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 5.9-8.8 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 6.8-10.8 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 7.3-11.3 HG2 GLU 76 - QD2 LEU 393 far 0 95 0 - 8.7-40.5 HG2 GLU 114 - QD2 LEU 393 far 0 90 0 - 8.8-39.9 HG2 GLU 85 - QD2 LEU 393 far 0 90 0 - 9.6-38.8 HG2 GLU 76 - QD2 LEU 93 far 0 95 0 - 9.7-24.6 Violated in 2 structures by 0.01 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 2 out of 19 assignments used, quality = 0.93: HG3 PRO 109 + QD1 LEU 93 OK 89 100 100 89 2.6-4.0 2.3/3275=50, 3266/2.1=42...(9) HG LEU 89 + QD1 LEU 93 OK 39 83 100 47 1.9-4.4 3266/2.1=18...(7) QD LYS 80 - QD1 LEU 93 far 5 97 5 - 3.8-16.6 QD LYS 80 - QD1 LEU 393 far 2 97 3 - 2.6-24.3 HG2 ARG 78 - QD1 LEU 393 far 2 89 3 - 4.4-40.4 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.1-9.4 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 6.6-9.8 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 6.8-10.8 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 6.8-11.2 QE MET 83 - QD1 LEU 93 far 0 78 0 - 6.8-12.7 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 6.9-10.8 QB LEU 84 - QD1 LEU 393 far 0 100 0 - 7.6-21.4 QE MET 83 - QD1 LEU 393 far 0 78 0 - 8.1-13.6 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 8.1-12.9 HG2 ARG 70 - QD1 LEU 393 far 0 99 0 - 8.5-33.7 HG2 ARG 70 - QD1 LEU 93 far 0 99 0 - 8.9-16.9 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 9.1-33.8 HG2 ARG 78 - QD1 LEU 93 far 0 89 0 - 9.4-20.8 Violated in 0 structures by 0.00 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 13 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 99 2.0-2.5 3.2=88, 3.0/877=35...(12) HB VAL 104 - QD1 LEU 93 far 10 78 13 - 3.6-6.3 HB3 GLN 101 - QD1 LEU 93 far 7 99 8 - 4.1-7.4 HG LEU 118 - QD1 LEU 93 far 2 98 3 - 4.2-7.0 HB3 GLU 81 - QD1 LEU 393 far 0 100 0 - 4.9-40.3 HB2 ARG 74 - QD1 LEU 393 far 0 78 0 - 6.5-33.9 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 7.1-16.7 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.1-13.7 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 7.3-10.5 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.5-9.8 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 7.7-11.5 HB3 GLU 113 - QD1 LEU 393 far 0 71 0 - 8.5-38.3 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 8.6-31.7 Violated in 0 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 19 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 16 92 18 - 3.4-5.9 QG PRO 75 - QD1 LEU 393 far 2 85 3 - 4.2-21.6 HB2 GLU 81 - QD1 LEU 393 far 0 99 0 - 5.1-39.5 QB GLU 76 - QD1 LEU 393 far 0 92 0 - 5.4-24.1 QB GLU 76 - QD1 LEU 93 far 0 92 0 - 6.0-20.0 HB2 GLU 81 - QD1 LEU 93 far 0 99 0 - 6.2-15.8 QG PRO 75 - QD1 LEU 93 far 0 85 0 - 6.6-17.1 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 7.0-11.1 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 7.1-9.4 QB GLN 82 - QD1 LEU 393 far 0 99 0 - 7.6-26.5 HB2 GLU 113 - QD1 LEU 393 far 0 97 0 - 8.1-38.3 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 8.4-11.2 QB ARG 70 - QD1 LEU 393 far 0 65 0 - 8.9-18.2 QB GLN 82 - QD1 LEU 93 far 0 99 0 - 8.9-12.9 QB ARG 70 - QD1 LEU 93 far 0 65 0 - 9.1-13.9 HB3 PRO 126 - QD1 LEU 93 far 0 73 0 - 9.6-20.4 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 9.6-11.6 QB GLU 54 - QD1 LEU 93 far 0 96 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 2 out of 10 assignments used, quality = 0.70: QG GLN 105 + QD1 LEU 93 OK 61 68 93 97 1.8-5.5 3.5/3279=44, 2.9/1224=39...(11) HG2 GLN 101 + QD1 LEU 93 OK 23 100 33 70 4.5-6.6 3269/2.1=33...(8) HG2 GLU 85 - QD1 LEU 93 far 2 90 3 - 4.5-9.5 HG2 GLU 114 - QD1 LEU 93 far 2 90 3 - 5.0-9.3 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 6.1-9.9 HG2 GLU 76 - QD1 LEU 393 far 0 95 0 - 7.9-41.3 HG2 GLU 85 - QD1 LEU 393 far 0 90 0 - 7.9-39.5 HG2 GLU 114 - QD1 LEU 393 far 0 90 0 - 8.0-40.7 HG2 GLU 76 - QD1 LEU 93 far 0 95 0 - 8.1-22.7 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 9.4-12.0 Violated in 8 structures by 0.21 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 95 + HA LEU 93 OK 98 100 100 98 4.5-5.5 1725/3.6=59, 1726/3.0=42...(12) HG2 LYS 80 - HA LEU 393 far 0 99 0 - 7.6-62.8 QG ARG 48 - HA LEU 93 far 0 100 0 - 8.4-25.1 QG ARG 66 - HA LEU 393 far 0 73 0 - 9.5-39.5 Violated in 20 structures by 0.95 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.76: HD3 PRO 109 + QD1 LEU 93 OK 76 87 93 94 3.5-5.6 3276/2.1=68, 2.3/3270=57...(8) HA ARG 70 - QD1 LEU 393 far 0 100 0 - 9.8-33.3 Violated in 16 structures by 0.39 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.52: HD3 PRO 109 + QD2 LEU 93 OK 52 71 78 94 3.6-6.5 3275/2.1=72, 2.3/3266=55...(6) Violated in 14 structures by 0.61 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 2 out of 5 assignments used, quality = 0.74: HA GLU 90 + HB2 LEU 93 OK 55 89 100 63 2.6-4.7 ~1148=42, 3.0/3280=23...(4) HA PHE 92 + HB2 LEU 93 OK 41 63 100 65 5.5-5.7 ~428=27, 3.0/3236=26...(5) HB3 SER 111 - HB2 LEU 93 far 3 65 5 - 6.1-10.8 HB3 SER 79 - HB2 LEU 393 far 0 73 0 - 9.2-68.9 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 2 out of 10 assignments used, quality = 0.93: HA GLN 105 + QD2 LEU 93 OK 89 93 100 95 1.8-4.1 3279/2.1=52, 2.9/3295=40...(9) HA ALA 115 + QD2 LEU 93 OK 40 76 70 76 3.6-6.6 2.1/3253=33...(10) HA LEU 89 - QD2 LEU 93 poor 19 73 70 36 3.1-6.3 4.3/3266=12, 3192/149=8...(7) HA PRO 112 - QD2 LEU 93 poor 15 83 38 48 3.7-7.4 111/3290=18, 108/3289=9...(8) QA GLY 106 - QD2 LEU 93 far 2 99 3 - 5.0-7.2 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 6.1-7.8 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 7.7-10.9 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 8.5-15.7 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.5-10.2 HA GLN 82 - QD2 LEU 393 far 0 99 0 - 9.3-39.8 Violated in 2 structures by 0.01 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 15 assignments used, quality = 0.93: HA GLN 105 + QD1 LEU 93 OK 93 100 100 93 2.1-4.4 2.9/3301=37, 3.5/3273=37...(10) HA PRO 112 - QD1 LEU 93 poor 14 99 33 44 3.1-7.3 3804/3299=16...(7) HA PHE 92 - QD1 LEU 93 far 12 83 15 - 4.7-7.1 HB3 SER 111 - QD1 LEU 93 far 4 81 5 - 4.9-8.7 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.6-7.5 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 5.9-7.8 HD2 PRO 75 - QD1 LEU 393 far 0 65 0 - 6.4-35.2 HB3 SER 79 - QD1 LEU 393 far 0 73 0 - 7.3-43.0 HA GLN 82 - QD1 LEU 393 far 0 83 0 - 7.4-40.7 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 7.9-11.4 HB3 SER 111 - QD1 LEU 393 far 0 81 0 - 8.3-38.7 HD2 PRO 75 - QD1 LEU 93 far 0 65 0 - 8.4-18.7 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 8.9-11.6 HA GLN 82 - QD1 LEU 93 far 0 83 0 - 9.0-13.5 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 9.2-17.1 Violated in 7 structures by 0.10 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.7-3.4 4.5=96, 1178/1.8=88...(13) H GLU 90 + HB2 LEU 93 OK 41 68 100 59 4.1-5.4 1148/3.2=42, 3.0/3277=30 H ALA 117 - HB2 LEU 93 far 0 95 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.3 4.0=100 H LEU 62 - HB2 LEU 93 far 0 93 0 - 9.1-14.3 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 2 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.6-3.5 765=98, 3285/3.0=59...(13) H LEU 62 - HB3 LEU 93 far 0 78 0 - 9.6-13.3 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 2 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.4-4.2 1178=97, 1176/1.8=91...(11) H ALA 117 - HB3 LEU 93 far 0 81 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.86: QD PHE 92 + HG LEU 93 OK 82 83 100 99 3.1-5.5 4.9/3285=52, ~3290=52...(11) H LEU 96 + HG LEU 93 OK 21 100 23 94 4.9-7.2 1188/3265=55, ~3288=43...(8) HE22 GLN 59 - HG LEU 93 far 0 73 0 - 7.6-14.1 QD PHE 92 - QG PRO 375 far 0 77 0 - 8.0-25.6 QD PHE 92 - QG PRO 75 far 0 77 0 - 9.5-16.8 Violated in 8 structures by 0.11 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.98: H LEU 93 + HG LEU 93 OK 98 99 100 100 2.4-4.4 766/2.1=61, 3294/2.1=59...(13) H LEU 93 - QG PRO 375 far 0 95 0 - 8.6-42.2 H LEU 62 - HG LEU 93 far 0 78 0 - 8.8-12.8 H GLN 64 - QG PRO 75 far 0 90 0 - 9.6-16.0 Violated in 11 structures by 0.31 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.93: H VAL 77 + QG PRO 75 OK 74 90 90 91 2.4-6.4 304/2.2=59, 294/4.7=56...(5) H GLY 94 + HG LEU 93 OK 73 73 100 100 2.5-5.4 3.6/389=70, 1179/2.1=67...(11) H GLY 94 - QG PRO 375 far 0 78 0 - 9.7-40.9 H ARG 123 - HG LEU 93 far 0 95 0 - 9.8-13.7 Violated in 4 structures by 0.04 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 85 - QD1 LEU 93 far 8 60 13 - 5.0-8.0 HA ALA 102 - QD1 LEU 93 far 0 57 0 - 5.8-7.9 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 6.4-9.6 HA ARG 74 - QD1 LEU 393 far 0 57 0 - 8.0-34.7 HA TYR 52 - QD1 LEU 93 far 0 100 0 - 8.2-17.3 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 8.6-12.7 HA GLU 85 - QD1 LEU 393 far 0 60 0 - 9.7-37.7 HA ARG 74 - QD1 LEU 93 far 0 57 0 - 9.8-18.0 Violated in 20 structures by 1.61 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.44: HA LEU 96 + QD2 LEU 93 OK 44 83 58 93 5.0-6.7 4.1/3318=70, 3.0/3289=36...(7) HA GLU 85 - QD2 LEU 93 far 0 95 0 - 6.2-10.1 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 7.1-10.3 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 8.3-11.3 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 8.4-17.1 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 9.1-27.7 Violated in 20 structures by 1.42 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 1.8-5.0 2.2/3290=58, 148/3318=56...(15) H LEU 96 + QD2 LEU 93 OK 92 100 98 95 3.6-5.3 1188/3318=60...(10) HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 6.9-10.8 Violated in 2 structures by 0.03 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 92 + QD2 LEU 93 OK 98 100 100 99 2.4-4.9 165/3318=72, 2.2/3289=42...(13) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.3-15.4 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 8.7-12.9 Violated in 5 structures by 0.09 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 5 assignments used, quality = 0.98: HE21 GLN 101 + QD2 LEU 93 OK 90 92 100 98 2.2-5.5 1201/3318=68...(9) H ALA 95 + QD2 LEU 93 OK 76 78 100 97 4.4-5.9 4.6/1180=59, 439/3294=52...(7) HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 7.2-11.3 H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.8-9.4 HE21 GLN 64 - QD2 LEU 93 far 0 90 0 - 9.8-15.7 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 5 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 3.5-4.7 1180=92, 1179/2.1=86...(18) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.2-9.0 H ALA 61 - QD2 LEU 93 far 0 99 0 - 8.4-12.4 H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.6-9.8 H VAL 77 - QD2 LEU 393 far 0 100 0 - 8.9-39.3 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.94: H VAL 104 + QD2 LEU 93 OK 88 99 100 90 3.9-6.1 725/3318=64, 637/3295=59 H ALA 115 + QD2 LEU 93 OK 46 97 53 90 4.3-7.7 3299/2.1=38, 3.1/3253=36...(10) H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.8-9.6 H GLY 128 - QD2 LEU 93 far 0 87 0 - 8.3-18.4 H GLU 41 - QD2 LEU 93 far 0 100 0 - 9.3-21.3 Violated in 6 structures by 0.06 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-4.2 2718/2.1=78, 3.0/881=74...(18) H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.1-11.9 Violated in 5 structures by 0.02 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.98: H GLN 105 + QD2 LEU 93 OK 98 98 100 100 2.3-4.6 1217/2.1=97...(11) H GLU 60 - QD2 LEU 93 far 0 97 0 - 9.3-12.0 H SER 79 - QD2 LEU 393 far 0 68 0 - 9.4-41.1 Violated in 0 structures by 0.00 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 2 out of 3 assignments used, quality = 0.97: QD PHE 92 + QD1 LEU 93 OK 95 96 100 100 1.8-5.1 3284/2.1=62, ~3290=58...(16) H LEU 96 + QD1 LEU 93 OK 36 100 38 95 4.9-6.9 ~3288=48, 3289/2.1=46...(9) HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 7.2-12.8 Violated in 2 structures by 0.01 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 2.3-5.6 1342/2.1=86, 1224=79...(9) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.7-15.0 Violated in 3 structures by 0.05 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.0-4.8 1179=88, 1176/3271=80...(15) H ALA 117 - QD1 LEU 93 far 0 81 0 - 6.2-9.1 H VAL 77 - QD1 LEU 393 far 0 100 0 - 7.6-40.2 H ARG 123 - QD1 LEU 93 far 0 76 0 - 8.6-12.0 H ALA 61 - QD1 LEU 93 far 0 99 0 - 8.7-13.1 H VAL 77 - QD1 LEU 93 far 0 100 0 - 9.4-19.8 Violated in 12 structures by 0.08 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 2 out of 5 assignments used, quality = 0.75: H ALA 115 + QD1 LEU 93 OK 56 100 63 90 3.6-6.9 3.1/3252=36...(12) H VAL 104 + QD1 LEU 93 OK 42 90 58 82 4.9-6.8 3293/2.1=53, 4.6/3301=50 H GLY 121 - QD1 LEU 93 far 0 90 0 - 8.2-11.3 H GLU 41 - QD1 LEU 93 far 0 95 0 - 9.1-20.3 H GLY 128 - QD1 LEU 93 far 0 97 0 - 9.3-20.0 Violated in 14 structures by 0.52 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.1-4.2 766=84, 2718/2.1=81...(15) H LEU 62 - QD1 LEU 93 far 0 93 0 - 7.3-12.1 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.9-13.1 Violated in 1 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.71: H GLN 105 + QD1 LEU 93 OK 71 71 100 100 3.2-5.7 2.9/3279=77, 1217/2.1=71...(12) H SER 79 - QD1 LEU 393 far 0 97 0 - 7.2-41.9 H GLU 60 - QD1 LEU 93 far 0 68 0 - 9.5-13.2 H SER 79 - QD1 LEU 93 far 0 97 0 - 10.0-18.9 Violated in 4 structures by 0.06 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.95: HE22 GLN 101 + HA2 GLY 94 OK 95 99 100 96 2.7-5.8 1.7/3303=38, 456/1.8=37...(11) HE22 GLN 105 - HA2 GLY 94 poor 18 71 25 - 4.2-9.4 Violated in 8 structures by 0.21 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 3 assignments used, quality = 0.98: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.7-3.3 3.5=100 HE21 GLN 101 + HA2 GLY 94 OK 63 99 68 95 3.3-7.0 1.7/3302=54, ~3306=33...(14) H PHE 47 - HA2 GLY 94 far 0 78 0 - 9.8-29.1 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 100 4.8-5.4 422/2.9=91, 439/3.5=54...(13) HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 8.6-31.6 Violated in 17 structures by 0.12 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 101 + HA3 GLY 94 OK 96 99 100 97 2.2-4.7 1.7/3307=45, 456=35...(12) HE22 GLN 105 - HA3 GLY 94 poor 15 71 63 34 4.0-7.9 521/4.9=22, 433/2.9=8...(4) Violated in 2 structures by 0.00 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.99: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.2-3.6 3.5=100 HE21 GLN 101 + HA3 GLY 94 OK 85 99 90 95 2.7-5.6 1.7/3306=46, ~3302=41...(14) Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.98: H LEU 93 + HA3 GLY 94 OK 98 99 100 99 5.0-5.4 422/2.9=90, 439/3.5=53...(9) HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 8.3-31.3 Violated in 20 structures by 0.40 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 3 out of 6 assignments used, quality = 0.89: HG LEU 96 + QB ALA 95 OK 60 99 63 97 3.4-6.3 2.1/3311=54, 1185/3.7=51...(11) QB ALA 61 + QB ALA 95 OK 54 65 95 86 3.2-12.4 1667/1723=30...(10) HG2 GLN 91 + QB ALA 95 OK 42 63 85 79 3.0-5.9 3.5/1719=44, 3.5/1720=25...(8) QB ALA 61 - QB ALA 395 far 0 65 0 - 6.1-01.3 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.9-13.8 QB ARG 66 - QB ALA 395 far 0 100 0 - 8.8-12.3 Violated in 7 structures by 0.05 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 96 + QB ALA 95 OK 90 100 90 100 3.4-5.8 252/246=66, 1189/3.7=58...(15) Violated in 16 structures by 0.55 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.7-3.7 931=99, 1189/3.0=53...(22) Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 3 out of 5 assignments used, quality = 0.99: HG3 GLN 101 + HB3 LEU 96 OK 87 100 88 100 3.4-6.8 ~4096=69, 4092/3.2=64...(32) HB2 GLN 101 + HB3 LEU 96 OK 76 98 78 100 1.2-7.1 3506/3.2=60, 3.0/3335=54...(34) HB3 PRO 97 + HB3 LEU 96 OK 68 95 73 100 5.2-6.7 ~3408=46, ~1748=39...(22) HB3 PRO 58 - HB3 LEU 96 poor 18 65 28 - 4.5-8.9 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.9-9.8 Violated in 2 structures by 0.03 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 3 out of 9 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 97 100 100 97 1.9-2.8 3.2=72, 1743/2.1=27...(21) QD1 LEU 93 + QD1 LEU 96 OK 76 85 98 91 1.9-4.3 2.1/3318=55, 4.0/3332=26...(14) QG2 ILE 100 + QD1 LEU 96 OK 31 90 35 99 1.7-5.1 1609=84, 3465/2.1=46...(30) QD1 LEU 118 - QD1 LEU 96 poor 7 90 25 32 3.6-5.5 3941/3590=14...(6) QD2 LEU 118 - QD1 LEU 96 far 5 100 5 - 3.1-7.2 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.1-8.0 QG1 VAL 77 - QD1 LEU 396 far 0 95 0 - 8.4-16.3 QD2 LEU 86 - QD1 LEU 96 far 0 68 0 - 8.8-12.2 QG1 VAL 77 - QD1 LEU 96 far 0 95 0 - 9.7-20.8 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 93 + QD1 LEU 96 OK 96 100 100 97 1.7-2.5 881/3332=39, 2.1/3265=28...(20) QD1 LEU 89 - QD1 LEU 96 far 6 76 8 - 3.6-7.0 Violated in 1 structures by 0.02 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.6-2.8 3951=99, 3949/2.1=67...(16) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 3.0-4.4 1679=79, 1687/148=54...(12) HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 1.9-4.1 3.2/3318=76, 3.0/3332=73...(13) HG LEU 62 - QD1 LEU 96 far 2 100 3 - 5.4-11.3 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 6.3-30.5 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 7 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.8 3.2=100 HG12 ILE 100 + QD1 LEU 96 OK 47 63 75 99 3.4-5.3 3.2/1609=61, ~3472=39...(22) HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.6-8.2 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 6.8-8.3 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 7.1-10.7 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.1-10.7 HB3 ARG 78 - QD1 LEU 396 far 0 81 0 - 9.8-36.1 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 9 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 0 92 0 - 5.1-10.2 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.6-7.5 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 5.7-8.0 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 6.5-05.8 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 8.4-11.4 HB2 LYS 80 - QD1 LEU 396 far 0 100 0 - 8.8-36.2 HB2 LYS 80 - QD1 LEU 96 far 0 100 0 - 9.2-20.5 QB ARG 66 - QD1 LEU 396 far 0 89 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 3 out of 6 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.5-5.1 4092=54, 1.8/3503=47...(33) HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 2.0-4.7 3.0/3331=57, 3506=51...(37) HB3 PRO 58 + QD1 LEU 96 OK 22 65 40 84 4.2-7.4 2139/3951=28...(11) HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.0-6.8 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 7.2-8.0 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 8.4-14.1 Violated in 1 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.5-4.8 3503=71, 1.8/4092=65...(30) HB2 PRO 58 + QD1 LEU 96 OK 52 71 78 95 4.4-6.5 156/165=41, 168/182=40...(13) QG GLU 99 - QD1 LEU 96 far 0 57 0 - 6.2-6.9 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 7.2-10.9 HG2 GLU 85 - QD1 LEU 96 far 0 78 0 - 7.9-12.5 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 9.7-11.9 Violated in 5 structures by 0.02 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.3-4.8 3376=92, 3327/2.1=91...(29) QD ARG 103 - QD1 LEU 96 far 7 97 8 - 6.0-7.9 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 8.6-16.9 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.6-12.6 Violated in 2 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.0-3.2 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 61 63 98 100 1.4-4.2 2.1/3472=78, 3.2/3465=64...(24) HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 5.4-8.2 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 7.2-11.4 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.3-8.8 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 9.7-12.6 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 9.8-05.9 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.6-3.1 3414=89, 1.8/3413=71...(29) QD ARG 103 - QD2 LEU 96 far 5 97 5 - 5.4-8.1 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.2-17.2 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.2-11.6 Violated in 1 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.97: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.4-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 50 83 60 100 2.1-7.4 ~3472=60, 3468/2.1=56...(16) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.2-11.3 QB ALA 63 - HG LEU 96 far 0 99 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 42 73 58 100 3.7-6.6 1609/2.1=71, 3465/2.1=68...(19) QD1 LEU 93 + HG LEU 96 OK 33 97 35 97 3.4-6.8 ~3318=62, 4.0/3330=51...(8) QD2 LEU 118 - HG LEU 96 far 2 98 3 - 4.9-10.3 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.0-8.4 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.1-11.4 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.0-4.4 3332/2.1=88, 3260/2.1=60...(13) HA3 GLY 94 - HG LEU 96 poor 20 65 30 - 4.1-7.6 HA2 GLY 94 - HG LEU 96 far 17 100 18 - 5.0-8.5 HA LEU 62 - HG LEU 396 far 0 83 0 - 7.6-54.0 HA LEU 62 - HG LEU 96 far 0 83 0 - 8.2-14.6 Violated in 4 structures by 0.07 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.4-2.5 3500=90, 3509/3.2=49...(35) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.6-2.0 3261=76, 881/3318=53...(18) HA2 GLY 94 - QD1 LEU 96 far 10 100 10 - 4.4-6.5 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.7-11.7 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 7.4-29.6 HD3 PRO 126 - QD1 LEU 96 far 0 78 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.94: HG2 GLN 101 + HB3 LEU 96 OK 94 99 95 100 1.9-6.7 4096/1.8=98, 3503/3.2=64...(28) HB2 PRO 58 - HB3 LEU 96 poor 13 71 33 56 4.4-8.4 3324/3.2=28, ~1747=15...(7) QG GLU 99 - HB3 LEU 96 lone 4 57 45 17 5.7-8.7 2230/3467=10, ~1747=3...(4) Violated in 3 structures by 0.12 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.3-3.7 4.6=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.0-11.3 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 8.9-22.1 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.3-5.4 3509/1.8=97, 3331/3.2=86...(31) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.2-11.6 Violated in 4 structures by 0.04 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 8 assignments used, quality = 0.89: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 1.3-4.4 4.6=100 HA3 GLY 94 + HB3 LEU 96 OK 64 100 65 99 4.8-7.3 3340/1.8=55, ~1181=36...(14) HD3 PRO 58 - HB3 LEU 96 far 0 76 0 - 6.5-10.7 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 6.9-8.8 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 7.8-15.2 HA LEU 62 - HB3 LEU 396 far 0 97 0 - 9.1-53.3 HD3 PRO 112 - HB3 LEU 96 far 0 93 0 - 9.5-13.8 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 10.0-13.9 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 3 assignments used, quality = 0.92: HG2 GLN 101 + HB2 LEU 96 OK 92 99 93 100 2.8-6.6 4096=70, 434/3509=68...(26) HB2 PRO 58 - HB2 LEU 96 far 11 71 15 - 4.4-8.7 QG GLU 99 - HB2 LEU 96 far 1 57 3 - 6.1-8.8 Violated in 3 structures by 0.15 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 1.2-4.7 4.6=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.5-5.4 3509=97, 3331/3.2=79...(32) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 8.9-11.3 Violated in 6 structures by 0.12 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.84: HA3 GLY 94 + HB2 LEU 96 OK 75 100 78 97 4.4-8.4 3336/1.8=35...(12) HA2 GLY 94 + HB2 LEU 96 OK 36 65 58 96 5.5-8.2 ~1181=33, ~3368=31...(12) HA LEU 62 - HB2 LEU 96 far 0 100 0 - 7.0-15.4 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.3-8.9 HA LEU 62 - HB2 LEU 396 far 0 100 0 - 8.4-53.5 HD3 PRO 112 - HB2 LEU 96 far 0 78 0 - 9.0-13.0 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.3-13.7 Violated in 9 structures by 0.63 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-3.0 3.8=100 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.4-7.7 HA LEU 62 - HA LEU 96 far 0 87 0 - 7.2-16.6 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 7.2-10.2 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.2-10.9 HA LEU 62 - HA LEU 396 far 0 87 0 - 9.2-51.2 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.3-2.9 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.75: QB TYR 52 + HA LEU 96 OK 75 87 95 91 1.8-18.6 2060/931=58, 3382/3.8=57...(6) QB TYR 52 - HA LEU 396 far 4 87 5 - 2.4-34.6 Violated in 1 structures by 0.70 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.4-4.9 3408=100, 2.3/3383=90...(13) QG GLU 54 + HA LEU 96 OK 32 83 85 45 4.4-17.5 3380/3.8=22, 2188/3.8=15...(4) HB VAL 119 - HA LEU 96 far 5 93 5 - 5.9-7.9 QG GLU 54 - HA LEU 396 far 2 83 3 - 5.8-40.5 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 7.6-8.7 Violated in 1 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 3 out of 5 assignments used, quality = 0.95: HB2 GLN 101 + HA LEU 96 OK 75 99 75 100 3.7-7.6 4062/4.1=52...(24) HB3 PRO 97 + HA LEU 96 OK 62 63 100 99 4.8-5.9 2.3/3408=89, 3.0/3383=78...(11) HG3 GLN 101 + HA LEU 96 OK 49 97 50 100 4.8-7.5 4092/4.1=53, ~4096=53...(17) HB3 PRO 58 - HA LEU 96 far 14 96 15 - 5.8-8.7 QB GLU 99 - HA LEU 96 far 0 89 0 - 8.0-9.3 Violated in 2 structures by 0.05 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + QD2 LEU 96 OK 95 100 95 100 1.7-12.5 240=100, 2.2/252=89...(22) QE TYR 52 - QD2 LEU 396 far 5 100 5 - 1.8-14.4 Violated in 1 structures by 0.41 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 3.3-4.2 1189=79, 1185/2.1=70...(20) QD PHE 92 + QD2 LEU 96 OK 66 95 70 100 3.3-5.4 148/2.1=55, 2.2/167=53...(24) HE22 GLN 59 - QD2 LEU 96 far 2 89 3 - 4.4-9.7 Violated in 12 structures by 0.15 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 2.2-4.5 167=100, 165/2.1=82...(23) QD PHE 50 - QD2 LEU 96 far 0 78 0 - 6.0-14.3 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 7.5-09.8 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 8.8-16.8 Violated in 3 structures by 0.03 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 7 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.1-4.5 1201/2.1=76, 1202=74...(22) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 4.1-5.8 1112=94, 1113/2.1=78...(11) HE21 GLN 59 - QD2 LEU 96 far 17 98 18 - 3.6-9.5 H LEU 122 - QD2 LEU 96 far 2 87 3 - 6.4-7.6 H GLY 57 - QD2 LEU 96 far 0 97 0 - 6.8-10.8 H GLY 57 - QD2 LEU 396 far 0 97 0 - 8.9-28.8 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.99: H VAL 119 + QD2 LEU 96 OK 99 99 100 100 4.8-6.2 1315=98, 3969/3949=96...(9) H GLN 91 - QD2 LEU 96 far 0 99 0 - 7.7-9.7 Violated in 9 structures by 0.15 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 3 out of 5 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.5-4.3 1140/2.1=92, 1141=91...(26) H ALA 116 + QD2 LEU 96 OK 43 92 55 85 5.9-8.3 964/167=56, 965/153=35...(5) H GLN 59 + QD2 LEU 96 OK 43 100 50 86 6.2-8.7 841/1753=66, 133/167=33...(5) H LEU 89 - QD2 LEU 96 far 0 89 0 - 8.5-11.1 H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.3-15.6 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 2.3-3.7 148=86, 2.2/165=65...(28) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 2.8-4.1 1188=90, 1185/2.1=72...(23) HE22 GLN 59 - QD1 LEU 96 far 2 98 3 - 4.7-9.0 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 5.4-8.4 H PHE 50 - QD1 LEU 96 far 0 63 0 - 9.8-19.0 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 4 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.0-3.5 165=96, 2.2/148=82...(24) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 6.4-14.2 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 7.8-11.2 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 8.7-17.3 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.8-3.7 1201=94, 1.7/1209=67...(25) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 3.6-5.5 1113=80, 445/1188=79...(14) HE21 GLN 59 - QD1 LEU 96 far 5 100 5 - 4.7-9.7 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.7-7.9 H GLY 57 - QD1 LEU 96 far 0 100 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.90: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.8-4.7 3.3/3591=91, 725=83...(14) H ALA 115 + QD1 LEU 96 OK 22 100 28 82 5.5-7.5 3.1/1679=66...(6) H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.9-8.3 H GLY 128 - QD1 LEU 96 far 0 99 0 - 8.9-17.3 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 3.4-4.2 3.0/3332=93, 768=83...(17) H LEU 62 - QD1 LEU 96 far 0 100 0 - 7.2-10.2 H LEU 62 - QD1 LEU 396 far 0 100 0 - 8.7-29.2 H GLN 64 - QD1 LEU 96 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 2 out of 5 assignments used, quality = 1.00: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.7-4.0 1140=99, 2.9/3331=84...(28) H ALA 116 + QD1 LEU 96 OK 52 92 63 91 4.6-7.0 3.7/1679=55, 964/165=48...(8) H GLN 59 - QD1 LEU 96 far 0 100 0 - 7.1-8.9 H LEU 89 - QD1 LEU 96 far 0 89 0 - 7.5-9.0 H GLY 127 - QD1 LEU 96 far 0 100 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: H GLN 105 + QD1 LEU 96 OK 98 98 100 100 3.8-5.0 1220=97, 3.7/3591=87...(13) H GLU 60 - QD1 LEU 96 far 0 97 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.98: H LEU 96 + HG LEU 96 OK 96 96 100 100 1.7-4.6 1185=96, 1188/2.1=67...(11) QD PHE 92 + HG LEU 96 OK 54 100 55 99 3.2-6.1 148/2.1=68, 153/2.1=53...(14) HE22 GLN 59 - HG LEU 96 far 0 98 0 - 6.3-12.6 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 7.6-11.6 Violated in 4 structures by 0.13 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 99 99 100 100 1.7-4.2 1201/2.1=78, 1202/2.1=70...(11) H ALA 95 + HG LEU 96 OK 80 95 85 100 2.9-7.0 445/1185=84, 1113/2.1=80...(9) HE21 GLN 59 - HG LEU 96 far 2 98 3 - 5.8-12.3 H LEU 122 - HG LEU 96 far 0 87 0 - 8.1-10.8 H GLY 57 - HG LEU 96 far 0 97 0 - 9.4-14.3 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 3 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.6 4.1=100 QD PHE 92 + HB3 LEU 96 OK 38 95 40 100 3.5-6.5 148/3.2=65, 153/3.2=55...(15) HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 6.9-12.5 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 3 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.1-3.6 4.1=100 QD PHE 92 + HB2 LEU 96 OK 75 95 80 99 3.2-5.8 148/3.2=61, 153/3.2=51...(12) HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 7.3-12.3 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 1.6-4.6 1.7/1206=73...(17) H ALA 95 + HB2 LEU 96 OK 100 100 100 100 3.7-5.6 445/4.1=81, 1113/3.2=74...(10) HE21 GLN 59 - HB2 LEU 96 far 2 100 3 - 6.4-12.7 H GLY 57 - HB2 LEU 96 far 0 100 0 - 7.9-14.8 H LEU 122 - HB2 LEU 96 far 0 68 0 - 9.0-11.4 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 4 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.3-5.5 2.9/3509=90, 1140/3.2=80...(17) H ALA 116 - HB2 LEU 96 far 0 100 0 - 7.7-10.2 H GLN 59 - HB2 LEU 96 far 0 90 0 - 8.1-11.6 H LEU 89 - HB2 LEU 96 far 0 100 0 - 9.7-12.1 Violated in 2 structures by 0.01 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100 QD PHE 92 + HA LEU 96 OK 73 95 80 97 4.5-6.0 148/4.1=53, 153/931=52...(14) HE22 GLN 59 - HA LEU 96 far 0 89 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.4-6.1 3365/3.0=66, 1140/4.1=62...(13) H GLN 59 - HA LEU 96 far 0 73 0 - 8.9-10.3 H ALA 116 - HA LEU 96 far 0 99 0 - 9.4-10.9 Violated in 6 structures by 0.23 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.93: H GLY 94 + HA LEU 96 OK 93 100 95 99 6.3-7.0 1181/4.1=68, 4.7/3369=54...(8) H ALA 61 - HA LEU 96 far 0 98 0 - 7.3-14.0 H ARG 123 - HA LEU 96 far 0 73 0 - 9.0-11.6 Violated in 20 structures by 1.15 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.36: H LEU 93 + HA LEU 96 OK 36 71 53 98 6.5-7.4 3357/4.1=55, 4.7/3368=54...(8) H ALA 102 - HA LEU 96 far 0 65 0 - 7.0-9.1 H LEU 62 - HA LEU 96 far 0 97 0 - 8.0-14.4 Violated in 20 structures by 1.49 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-4.0 3.0=100 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 6.7-10.2 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 9.8-14.8 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 6 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 100 100 100 100 2.6-4.5 3.2/2728=55, 2.1/3378=53...(38) HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 1.3-3.7 3.0/3383=52, 4.6=48...(26) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.6-3.9 2728=73, 3.2/3378=43...(34) QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 6.4-11.3 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.3-10.1 QG1 VAL 88 - HD3 PRO 97 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: HG12 ILE 100 + HD2 PRO 97 OK 97 100 98 100 3.3-5.7 3481=72, 2.1/2731=69...(30) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 7.3-10.6 Violated in 7 structures by 0.22 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.3-4.8 3325=100, 2.1/3327=93...(29) Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + HD3 PRO 97 OK 97 99 98 100 1.9-5.6 2.1/2728=91, 3375/1.8=75...(30) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 1.2-4.7 4.6=84, 3.0/3383=72...(23) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 7.0-11.0 Violated in 2 structures by 0.01 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.95: HB ILE 100 + HD3 PRO 97 OK 95 100 95 100 2.2-5.6 3.2/2728=72, 3459=55...(27) HG2 ARG 123 - HD3 PRO 97 far 7 100 8 - 4.9-8.7 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.4-10.9 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 7.6-19.8 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 8.2-55.1 Violated in 14 structures by 0.57 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 7 assignments used, quality = 0.94: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-3.0 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 29 63 73 65 3.0-8.0 2725/2728=25...(9) HB3 PRO 58 - HD3 PRO 97 far 5 97 5 - 5.2-8.5 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 7.3-11.8 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.5-8.2 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 8.6-11.9 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 QG GLU 54 + HD3 PRO 97 OK 52 87 70 85 2.9-16.9 243/241=42, 2190/228=37...(9) HB VAL 119 - HD3 PRO 97 poor 11 96 23 52 4.4-6.7 2726/2728=17, ~1758=16...(6) QG GLU 54 - HD3 PRO 397 far 2 87 3 - 4.3-42.3 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 6.2-7.7 QB GLN 107 - HD3 PRO 97 far 0 89 0 - 9.1-13.4 HB2 PRO 126 - HD3 PRO 97 far 0 57 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.84: QB TYR 52 + HD3 PRO 97 OK 84 89 95 100 3.3-18.3 2.3/241=95, 229/228=67...(12) QB TYR 52 - HD3 PRO 397 far 4 89 5 - 4.1-36.4 Violated in 12 structures by 0.95 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.3-2.9 3.8=99, 3408/2.3=66...(17) Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 6 structures by 0.14 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HG2 PRO 97 OK 100 100 100 100 1.5-4.1 1616/2.3=38, 3.2/2726=37...(32) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.6-3.5 2726=51, 2728/2.3=50...(31) HB3 LEU 96 + HG2 PRO 97 OK 58 90 65 99 3.5-5.7 3.0/3408=51, 3.2/3411=33...(22) QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 6.9-11.4 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.5-4.6 3375/2.3=60, 2.1/2726=58...(28) HB2 LEU 96 + HG2 PRO 97 OK 26 65 40 100 3.4-6.5 3.0/3408=64, 3.2/3411=44...(20) HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 5.6-9.6 Violated in 3 structures by 0.08 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 6 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 97 far 0 90 0 - 5.6-10.1 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 5.9-7.7 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 8.3-11.7 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 9.0-16.4 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 6.0-9.8 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 8.6-13.5 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 6 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 QG GLU 54 - HB2 PRO 97 poor 13 87 40 37 2.7-18.7 3380/3.0=13...(5) QG GLU 54 - HB2 PRO 397 far 0 87 0 - 5.6-45.3 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 7.3-9.9 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 8.1-10.5 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 + HB2 PRO 97 OK 25 98 65 39 3.3-5.6 4.0/3416=14, ~1190=10...(7) QB GLU 54 - HB2 PRO 97 far 0 85 0 - 4.4-17.0 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.6-8.2 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 5.1-8.5 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 7.6-46.3 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 5 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.3-3.0 2.3=100 HG3 PRO 98 - HB2 PRO 97 poor 19 97 20 - 3.8-5.6 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.6-11.4 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.1-11.6 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.8-17.8 Violated in 4 structures by 0.02 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.76: HB ILE 100 + HB2 PRO 97 OK 76 87 88 100 3.8-5.7 3.2/2727=50, 3.0/3395=49...(28) HG2 ARG 123 - HB2 PRO 97 far 11 71 15 - 4.3-9.7 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 7.7-22.2 Violated in 19 structures by 0.97 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 - HB2 PRO 97 far 0 93 0 - 7.2-8.6 Violated in 20 structures by 3.73 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.97: HG13 ILE 100 + HB2 PRO 97 OK 97 100 98 100 4.3-6.1 2.1/2727=78, 3.0/3393=76...(26) Violated in 19 structures by 0.98 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 2.4-5.3 2727=78, 2728/3.0=75...(29) QG2 ILE 100 + HB2 PRO 97 OK 86 89 98 100 2.0-5.5 2.1/3393=73, 3.2/2727=51...(29) QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 5.8-9.5 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 6.0-7.9 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.0-4.0 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 6.7-10.8 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 88 90 100 98 2.4-3.6 3447/2.3=65, 4.2=63...(10) HA GLU 54 - HB2 PRO 97 far 0 96 0 - 5.3-18.1 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 5.6-20.4 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 7.7-11.7 HA GLU 54 - HB2 PRO 397 far 0 96 0 - 9.2-62.0 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 6 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 89 90 100 98 2.1-3.5 4.2=69, 3447/2.3=68...(9) HA GLU 54 - HB3 PRO 97 far 0 96 0 - 5.5-18.8 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 5.5-21.5 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 8.1-11.6 HA VAL 104 - HB3 PRO 97 far 0 78 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 97 + HG3 PRO 98 OK 42 99 50 85 3.8-5.6 ~3447=37, ~3446=37...(7) HG2 MET 83 - HG2 PRO 409 far 0 93 0 - 7.9-65.7 Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 6.0-8.6 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 6.7-10.9 HD2 ARG 70 - HG2 PRO 409 far 0 96 0 - 7.0-61.0 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.5-8.2 HA LEU 73 - HG2 PRO 409 far 0 99 0 - 8.9-62.7 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.4-14.5 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 9.6-13.8 HD2 ARG 70 - HG2 PRO 109 far 0 96 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 98 98 100 100 4.3-4.6 3447/2.3=88, 3446/2.3=88...(7) Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 4 out of 22 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 HA2 GLY 110 + HG2 PRO 109 OK 42 99 50 85 4.5-6.5 3711/3.8=31, 4077/2.3=24...(8) HD3 PRO 98 + HG3 PRO 97 OK 40 90 63 70 4.4-5.4 3447/3.8=36, 3398/2.3=26...(5) QA GLY 128 - HG3 PRO 98 far 2 81 3 - 3.3-23.8 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 5.0-8.2 HA LYS 80 - HG2 PRO 409 far 0 58 0 - 5.1-68.7 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 5.2-16.2 HA LYS 80 - HG2 PRO 109 far 0 58 0 - 5.6-19.5 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 5.8-8.7 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 6.7-9.8 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 6.9-18.9 HA2 GLY 110 - HG2 PRO 409 far 0 99 0 - 6.9-73.0 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 7.0-19.5 HA GLU 81 - HG2 PRO 409 far 0 92 0 - 7.1-68.5 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.3-10.3 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.5-8.2 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 7.5-10.3 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 7.6-60.9 HA GLU 81 - HG2 PRO 109 far 0 92 0 - 7.6-17.1 HA ARG 66 - HG2 PRO 109 far 0 83 0 - 9.2-15.0 HD2 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 5 out of 21 assignments used, quality = 1.00: QG2 ILE 100 + HG3 PRO 97 OK 99 100 100 99 1.5-3.7 1616/2.3=30, 3385/1.8=26...(30) QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 1.0-3.5 2728/2.3=42, 2726/1.8=34...(28) QD1 LEU 118 + HG2 PRO 109 OK 59 61 100 96 1.7-4.6 3940/2.3=32, 3689/2.3=30...(20) HB3 LEU 96 + HG3 PRO 97 OK 57 90 65 97 3.5-5.9 ~3408=25, 3.2/3410=23...(22) QD2 LEU 118 + HG2 PRO 109 OK 37 95 40 97 3.2-5.9 3689/2.3=38, 3939/2.3=36...(20) QD1 ILE 100 - HG3 PRO 98 far 3 70 5 - 4.7-8.4 QG1 VAL 88 - HG2 PRO 109 far 2 99 3 - 4.6-10.5 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 5.1-12.7 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 5.2-8.4 QG1 VAL 77 - HG2 PRO 109 far 0 99 0 - 5.4-23.2 QG1 VAL 77 - HG2 PRO 409 far 0 99 0 - 6.0-44.1 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 6.0-11.5 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 6.2-12.5 QG2 VAL 77 - HG2 PRO 409 far 0 85 0 - 6.3-43.9 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 6.4-11.5 QG2 VAL 77 - HG2 PRO 109 far 0 85 0 - 7.7-21.1 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.0-10.0 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 8.1-10.5 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.6-11.9 QG1 VAL 88 - HG2 PRO 409 far 0 99 0 - 9.0-36.9 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 9 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 97 far 11 76 15 - 4.5-5.5 HA GLU 54 - HG2 PRO 97 far 8 85 10 - 4.4-17.1 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 5.8-9.9 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 7.2-19.2 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 7.7-10.3 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.5-10.6 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 8.8-60.7 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.94: HA LEU 96 + HG2 PRO 97 OK 94 100 100 94 4.4-4.9 3383/2.3=64, 3344=37...(13) HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 5.4-10.1 Violated in 20 structures by 0.92 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 1.9-3.9 3327/2.3=93, 1748/1.8=92...(18) QD2 LEU 96 - HG2 PRO 109 far 7 98 8 - 6.3-9.6 QD2 LEU 96 - HG3 PRO 98 lone 4 97 33 12 5.7-8.9 284/3418=11 Violated in 1 structures by 0.02 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 1.9-3.8 3327/2.3=89, 3413/2.3=87...(23) Violated in 1 structures by 0.02 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 100 + HD2 PRO 97 OK 100 100 100 100 1.2-4.5 3465/3413=45...(39) QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 1.7-4.3 2728/1.8=73, 2731=72...(34) HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 1.3-4.4 4.6=51, 3.2/3413=46...(27) QQG VAL 104 - HD2 PRO 97 poor 11 73 28 54 4.0-6.2 3592/3413=26...(7) QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 5.4-7.6 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 5.7-9.6 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 6.0-11.4 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 1.5-3.1 3327/1.8=80, 1751=66...(30) Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.6-3.1 3327=100, 3413/1.8=71...(29) Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 3.3-4.9 2.1/3413=96, 3325/1.8=86...(26) Violated in 0 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 2.6-4.6 3419/2.3=69, 4.1/3393=66...(13) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 - HB2 PRO 97 far 0 100 0 - 9.0-14.3 Violated in 20 structures by 6.97 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.97: H ILE 100 + HG3 PRO 97 OK 96 100 100 96 2.0-4.5 3416/2.3=59, 3419/1.8=58...(9) H ILE 100 + HG3 PRO 98 OK 35 98 53 68 4.4-6.6 3442/2.3=28...(4) H ARG 103 - HG3 PRO 97 far 5 99 5 - 5.8-8.6 H ARG 103 - HG3 PRO 98 far 0 96 0 - 7.7-9.7 H ARG 103 - HG2 PRO 109 far 0 97 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.2-4.5 3416/2.3=80, 3418/1.8=68...(9) H ARG 103 - HG2 PRO 97 poor 19 93 20 - 6.0-8.4 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 = 0.91: QE TYR 52 + HD3 PRO 97 OK 91 96 95 100 2.0-16.1 2.2/241=98, 228=91...(22) QE TYR 52 - HD3 PRO 397 far 5 96 5 - 3.2-39.4 Violated in 1 structures by 0.58 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.87: QD TYR 52 + HD3 PRO 97 OK 87 92 95 100 2.2-17.0 241=91, 2.2/228=81...(18) QD TYR 52 - HD3 PRO 397 far 5 92 5 - 2.9-37.8 Violated in 1 structures by 0.65 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 3 out of 5 assignments used, quality = 0.96: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.4-5.1 4.8=100 HZ PHE 92 + HD3 PRO 97 OK 64 78 88 94 4.4-6.5 2.2/155=57, 183/3414=51...(5) QD PHE 92 + HD3 PRO 97 OK 50 100 50 99 5.7-7.0 153/3327=63, 148/3325=62...(10) HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 7.6-11.6 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 9.1-12.7 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 = 0.83: QE TYR 52 + HD2 PRO 97 OK 83 87 95 100 2.4-16.1 228/1.8=79, 2.2/3426=75...(22) QE TYR 52 - HD2 PRO 397 far 4 87 5 - 2.7-39.2 Violated in 1 structures by 0.60 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.77: QD TYR 52 + HD2 PRO 97 OK 77 81 95 100 2.0-16.8 241/1.8=79, 2.2/3423=74...(21) QD TYR 52 - HD2 PRO 397 far 4 81 5 - 2.8-37.6 Violated in 1 structures by 0.65 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 2 out of 4 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.4-5.1 4.8=100 QD PHE 92 + HD2 PRO 97 OK 49 98 50 99 5.6-7.4 ~155=67, 153/3413=59...(12) HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 7.5-11.8 HE22 GLN 107 - HD2 PRO 97 far 0 65 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 1 out of 5 assignments used, quality = 0.92: HE21 GLN 101 + HD2 PRO 97 OK 92 99 98 95 4.2-6.5 1202/3413=52...(9) H ALA 95 - HD2 PRO 97 far 14 93 15 - 6.3-7.3 HE21 GLN 59 - HD2 PRO 97 far 2 97 3 - 6.2-11.1 H GLY 57 - HD2 PRO 97 far 0 96 0 - 6.7-14.0 H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.1-10.7 Violated in 12 structures by 0.48 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + HG2 PRO 97 OK 94 99 95 100 2.9-17.1 228/2.3=88, ~241=67...(17) QE TYR 52 - HG2 PRO 397 far 5 99 5 - 4.2-41.2 Violated in 5 structures by 0.77 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 5 assignments used, quality = 0.00: HZ PHE 92 - HG2 PRO 97 far 9 63 15 - 5.8-8.1 H LEU 96 - HG2 PRO 97 far 2 92 3 - 6.2-7.1 QD PHE 92 - HG2 PRO 97 far 0 100 0 - 7.4-9.0 HE22 GLN 59 - HG2 PRO 97 far 0 99 0 - 8.6-12.3 HE22 GLN 107 - HG2 PRO 97 far 0 83 0 - 9.1-13.2 Violated in 20 structures by 1.15 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.81: QD TYR 52 + HG3 PRO 97 OK 81 85 95 100 4.5-17.1 241/2.3=81, 3426/2.3=80...(16) QD TYR 52 - HG3 PRO 397 far 4 85 5 - 4.8-39.8 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 9.2-23.1 QD TYR 52 - HG2 PRO 109 far 0 83 0 - 9.4-19.5 QD TYR 52 - HG3 PRO 398 far 0 81 0 - 9.8-42.4 Violated in 13 structures by 1.12 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.79: HA GLN 101 + HA PRO 98 OK 79 89 90 99 5.1-6.1 2.9/469=82, 3.6/3437=55...(10) Violated in 20 structures by 1.10 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.9=98, 3447/3.6=79...(7) Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA PRO 98 OK 98 99 100 99 3.8-4.7 224/3.6=75, 4.6/469=62...(11) H ARG 103 + HA PRO 98 OK 89 95 100 94 5.6-6.2 3.7/3448=58, 4.5/3437=50...(7) Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.94: HE21 GLN 101 + HA PRO 98 OK 94 99 95 100 3.7-6.6 476=99, 1.7/478=83...(8) H ALA 95 - HA PRO 98 far 0 92 0 - 7.9-9.8 Violated in 18 structures by 0.45 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.92: H ALA 102 + HA PRO 98 OK 92 93 100 99 3.0-4.0 467/469=76, 3.0/3448=64...(10) H GLY 106 - HA PRO 98 far 0 60 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.5-4.6 469=100, 2.9/3433=51...(13) Violated in 14 structures by 0.19 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 2.8-4.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 2.7-4.4 4.3=100 H GLU 99 - HB VAL 104 far 0 65 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 3 out of 4 assignments used, quality = 0.97: H ILE 100 + HB3 PRO 98 OK 87 99 100 88 4.8-6.3 224/4.3=66, 3435/2.3=40...(4) H ARG 103 + HB VAL 104 OK 65 65 100 100 3.9-5.2 486/3.9=80, 3572/3.0=61...(13) H ILE 100 + HB VAL 104 OK 37 71 63 84 5.5-6.9 3583/1.9=41, 3.0/3455=38...(10) H ARG 103 - HB3 PRO 98 far 0 95 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 - HB2 PRO 98 far 0 73 0 - 7.9-9.9 Violated in 20 structures by 4.49 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.91: H GLU 99 + HD2 PRO 98 OK 91 95 100 97 2.7-3.9 3445/1.8=78, 1190/3.8=74...(4) Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 99 2.6-3.9 3444/1.8=85, 1190/3.8=76...(7) Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 97 + HD2 PRO 98 OK 97 100 100 97 2.3-2.5 3447/1.8=71, 3.8=68...(8) Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 97 + HD3 PRO 98 OK 97 100 100 97 2.2-2.4 3446/1.8=69, 3.8=65...(9) Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 102 + HA PRO 98 OK 98 100 100 98 2.9-4.7 1793/469=70, 3.0/3437=67...(9) Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.78: QG2 ILE 100 + HA PRO 98 OK 60 76 95 84 4.7-6.4 4.3/469=64, 4.1/3435=27...(7) HB3 LEU 96 + HA PRO 98 OK 44 100 58 77 5.4-7.7 3335/3433=42...(7) QD1 LEU 93 - HA PRO 98 far 0 96 0 - 7.9-9.8 QD2 LEU 118 - HA PRO 98 far 0 99 0 - 8.6-13.2 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 9.8-11.1 Violated in 19 structures by 0.53 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 1.8-3.0 3453/2.1=76, 3.6/1411=67...(10) H ARG 103 - QG GLU 99 poor 19 87 35 63 5.0-6.2 1674/1613=20...(7) H GLU 67 - HG3 GLU 60 far 0 81 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.9-3.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.99: H ILE 100 + QB GLU 99 OK 99 100 100 99 2.9-3.6 4.0=87, 243/2.1=57...(10) H ARG 103 - QB GLU 99 far 2 99 3 - 5.3-6.7 H GLU 67 - HB2 GLU 113 far 0 38 0 - 6.3-12.3 H GLU 67 - HB2 GLU 413 far 0 38 0 - 8.9-57.7 QE PHE 47 - HB2 GLU 413 far 0 58 0 - 9.3-40.2 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 9.5-12.8 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 10 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 poor 17 95 88 21 2.3-4.8 1191/4.3=6, 1612/1613=5...(5) HB2 GLU 125 - QG GLU 99 far 0 97 0 - 5.3-13.0 QG PRO 126 - QG GLU 99 far 0 83 0 - 5.3-13.7 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.3-7.8 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.6-7.9 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 5.7-10.1 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 6.5-51.7 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 8.1-12.0 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 2 out of 6 assignments used, quality = 0.93: HB VAL 104 + HA ILE 100 OK 83 100 98 85 3.3-5.5 3576/737=48, 1135/3.6=18...(14) HB2 ARG 103 + HA ILE 100 OK 56 60 98 96 1.9-4.2 3.0/3548=49, 4.7/737=39...(18) HB3 GLN 101 - HA ILE 100 far 2 90 3 - 5.5-6.6 QB ARG 123 - HA ILE 100 far 0 99 0 - 5.6-7.1 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 5.9-16.6 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.2-8.6 Violated in 1 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 3 out of 8 assignments used, quality = 0.70: QB GLU 99 + HB ILE 100 OK 42 100 43 98 4.7-5.6 2.1/3457=52, 3453/4.1=45...(13) HB3 PRO 97 + HB ILE 100 OK 35 99 35 100 3.1-6.7 1.8/3393=60, 3.0/3378=53...(27) HG3 GLN 101 + HB ILE 100 OK 22 96 25 93 3.8-8.2 4105/3494=43...(17) HB2 GLN 101 - HB ILE 100 poor 18 90 20 - 4.2-6.5 QG PRO 126 - HB ILE 100 far 0 65 0 - 6.2-14.2 QB GLU 54 - HB ILE 100 far 0 76 0 - 6.6-16.8 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 7.2-14.5 QB GLU 54 - HB ILE 400 far 0 76 0 - 8.0-46.3 Violated in 14 structures by 0.83 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 2.9-4.3 1613/2.1=79, 3477/3.0=72...(12) HB2 PRO 126 - HB ILE 100 far 7 100 8 - 5.1-16.6 QB GLN 107 - HB ILE 100 far 0 92 0 - 7.0-11.6 QG GLU 125 - HB ILE 100 far 0 97 0 - 7.8-13.4 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 3.8-5.7 3.0/3378=87, 3393=86...(28) Violated in 11 structures by 0.08 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.98: HD3 PRO 97 + HB ILE 100 OK 95 100 95 100 2.2-5.6 3378=100, 2728/3.2=74...(27) QD ARG 103 + HB ILE 100 OK 64 96 70 95 3.5-7.4 3551/3.0=45, 1614/2.1=36...(14) QD ARG 124 - HB ILE 100 far 0 97 0 - 8.3-12.0 Violated in 1 structures by 0.00 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 4.0-5.3 2.9/3494=93...(24) Violated in 1 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.99: QD ARG 103 + HA ILE 100 OK 97 97 100 100 1.9-4.8 2.5/3548=66, 3551=59...(16) HD3 PRO 97 + HA ILE 100 OK 54 87 63 100 5.0-7.2 3378/3.0=61...(22) Violated in 2 structures by 0.02 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 - HA ILE 100 far 0 65 0 - 8.6-13.8 Violated in 20 structures by 5.91 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 3.7-5.5 1609/2.1=98, 2.1/3464=71...(24) Violated in 14 structures by 0.40 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 1.7-4.9 3465/2.1=97, 3472/3.2=80...(22) Violated in 7 structures by 0.17 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 ILE 100 OK 100 100 100 100 1.6-4.1 2.1/1609=72, 1743=48...(30) Violated in 12 structures by 0.36 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.1-3.2 3.2=70, 3.2/3482=28...(25) 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 2.5-6.8 3.2/3468=21, 3.2/3469=18...(17) QD2 LEU 118 - HG12 ILE 100 far 2 95 3 - 3.6-9.6 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 1 assignment used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 3.4-5.3 1609/3.2=89...(25) Violated in 7 structures by 0.14 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.4-4.2 3472/2.1=99, 3465/3.2=91...(26) Violated in 1 structures by 0.02 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 2.6-5.9 1609/3.2=96, 3468/1.8=92...(21) Violated in 6 structures by 0.17 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 1.9-4.3 3472/2.1=100...(22) 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 1 assignment used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.6-3.4 3465/3.2=52...(27) Violated in 1 structures by 0.01 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 poor 19 96 20 - 2.0-6.4 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 3 out of 7 assignments used, quality = 0.82: HB2 GLN 101 + HG13 ILE 100 OK 63 100 65 96 3.6-8.2 2725/2.1=49, 4.1/3491=35...(19) QB GLU 99 + HG13 ILE 100 OK 31 97 33 98 4.4-6.8 2.1/3475=56, ~3477=45...(13) HB3 PRO 97 + HG13 ILE 100 OK 30 81 38 100 4.7-6.9 1.8/3395=52, ~2727=40...(27) HG3 GLN 101 - HG13 ILE 100 far 17 100 18 - 5.3-8.5 HB3 PRO 58 - HG13 ILE 100 far 2 85 3 - 5.3-10.3 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 6.5-14.7 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 7.2-13.4 Violated in 17 structures by 0.28 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.88: QG GLU 99 + HG13 ILE 100 OK 88 89 100 100 2.6-5.1 3477/1.8=87, 1613/3.2=68...(12) QB GLN 107 - HG13 ILE 100 far 2 78 3 - 6.0-11.1 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 6.0-18.0 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 7.8-12.6 Violated in 14 structures by 0.30 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 2 out of 7 assignments used, quality = 0.75: HB3 PRO 97 + HG12 ILE 100 OK 50 63 80 100 3.4-6.8 2.3/3386=45, 3.0/3375=44...(28) HB2 GLN 101 + HG12 ILE 100 OK 50 99 53 95 2.9-8.3 2725/2.1=47...(17) HG3 GLN 101 - HG12 ILE 100 poor 19 97 23 86 4.6-8.8 4105/3493=31...(17) QB GLU 99 - HG12 ILE 100 far 4 89 5 - 3.1-6.9 HB3 PRO 58 - HG12 ILE 100 far 2 96 3 - 5.1-9.6 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 7.2-14.9 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 8.5-14.4 Violated in 10 structures by 0.70 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.88: QG GLU 99 + HG12 ILE 100 OK 88 89 100 99 2.8-4.9 3475/1.8=65, 1613/3.2=58...(12) HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 6.3-17.2 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 6.7-12.3 QG GLU 125 - HG12 ILE 100 far 0 89 0 - 8.7-13.3 Violated in 3 structures by 0.12 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.99: HD3 PRO 97 + HG13 ILE 100 OK 97 100 98 100 2.1-6.4 2728/2.1=97, 3378/3.0=77...(28) QD ARG 103 + HG13 ILE 100 OK 80 96 95 88 3.8-6.4 3551/424=47, 1614/3.2=35...(9) QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.4-12.5 Violated in 5 structures by 0.05 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.55: HA VAL 104 + HG13 ILE 100 OK 55 97 70 81 4.6-6.7 3590/3470=33, ~1676=26...(12) HD3 PRO 58 - HG13 ILE 100 far 0 63 0 - 6.3-9.6 HA3 GLY 94 - HG13 ILE 100 far 0 100 0 - 8.4-12.2 HA2 GLY 94 - HG13 ILE 100 far 0 57 0 - 9.4-13.4 Violated in 20 structures by 1.08 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 9 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.3-5.7 3375=98, 2731/2.1=71...(30) HD3 PRO 98 - HG12 ILE 100 poor 17 68 53 47 5.6-8.5 4.2/3476=26, 245/3492=15...(4) HA VAL 104 - HG12 ILE 100 far 14 96 15 - 5.5-7.3 HD3 PRO 58 - HG12 ILE 100 far 7 99 8 - 5.9-9.8 HA GLU 54 - HG12 ILE 100 far 0 78 0 - 6.9-15.9 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 7.8-16.7 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 8.2-60.2 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 8.4-11.6 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 8.6-15.1 Violated in 5 structures by 0.16 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 2.5-4.0 2732/2.1=78, 4.2=78...(22) Violated in 2 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 2 out of 9 assignments used, quality = 0.88: HD2 PRO 97 + HB ILE 100 OK 83 98 85 100 2.0-6.7 1.8/3378=87, 3375/3.0=67...(25) HA VAL 104 + HB ILE 100 OK 30 96 33 96 5.4-7.0 3590/3463=41...(15) HD3 PRO 98 - HB ILE 100 poor 15 68 30 74 5.2-8.1 4.2/3393=50, 4.2/3456=21...(5) HD2 PRO 126 - HB ILE 100 far 0 95 0 - 6.4-14.1 QA GLY 128 - HB ILE 100 far 0 60 0 - 7.1-15.7 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 7.2-10.1 HA GLU 54 - HB ILE 100 far 0 78 0 - 7.5-17.5 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 8.1-13.1 HA GLU 54 - HB ILE 400 far 0 78 0 - 9.5-62.0 Violated in 13 structures by 0.48 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 1 out of 7 assignments used, quality = 0.75: HA ARG 123 + QD1 ILE 100 OK 75 89 90 94 2.6-6.1 4.6/2729=55, 2.5/4039=37...(15) HA LEU 122 - QD1 ILE 100 poor 20 100 20 - 5.1-7.6 HA GLN 107 - QD1 ILE 100 far 0 87 0 - 7.7-12.3 HA ARG 108 - QD1 ILE 100 far 0 99 0 - 8.1-13.0 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 8.7-12.0 HB THR 56 - QD1 ILE 100 far 0 85 0 - 9.2-12.5 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 9.3-26.5 Violated in 10 structures by 0.44 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + QD1 ILE 100 OK 95 100 95 100 2.3-13.0 2.2/3486=63, 240/3472=58...(15) QE TYR 52 - QD1 ILE 400 far 5 100 5 - 2.6-16.7 Violated in 5 structures by 0.49 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + QD1 ILE 100 OK 90 98 93 100 3.7-13.4 2.2/3485=78, 252/3472=68...(12) QD TYR 52 - QD1 ILE 400 far 2 98 3 - 4.0-15.4 Violated in 11 structures by 0.84 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.85: H LEU 96 + QD1 ILE 100 OK 63 95 68 99 4.5-7.3 1189/3472=75...(10) QD PHE 92 + QD1 ILE 100 OK 61 100 65 93 5.4-8.1 153/3472=65, 140/3485=57...(8) HE22 GLN 107 - QD1 ILE 100 far 6 78 8 - 5.7-8.9 HE22 GLN 59 - QD1 ILE 100 far 2 99 3 - 4.9-10.5 Violated in 17 structures by 0.65 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.6-4.1 4.4=69, 3.0/2732=67...(28) H ARG 103 + QD1 ILE 100 OK 21 98 25 87 3.9-6.1 238/2732=30, 3490/2.1=26...(14) Violated in 3 structures by 0.03 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 1.0-3.9 3.6/2732=71, 3491/2.1=64...(21) H GLN 59 - QD1 ILE 100 far 0 100 0 - 6.5-9.2 H GLY 127 - QD1 ILE 100 far 0 100 0 - 6.6-13.8 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.9-10.0 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.98: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 3.5-4.0 3492/1.8=64, 233=64...(22) H ARG 103 + HG13 ILE 100 OK 59 89 73 92 4.0-6.1 233=31, 3572/3480=28...(16) Violated in 1 structures by 0.02 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 1.7-4.7 3489/2.1=81, 3494/3.0=79...(14) H GLY 127 - HG13 ILE 100 far 0 99 0 - 6.9-15.7 H ALA 116 - HG13 ILE 100 far 0 97 0 - 8.4-11.3 H GLN 59 - HG13 ILE 100 far 0 99 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 2.3-4.5 237=59, 3.0/3482=54...(22) H ARG 103 + HG12 ILE 100 OK 20 89 28 84 4.9-6.5 3490/1.8=27, 238/3482=23...(13) Violated in 10 structures by 0.28 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.6-4.9 3494/3.0=71, 1677/3.2=69...(19) H GLY 127 - HG12 ILE 100 far 0 81 0 - 8.3-15.2 H ALA 116 - HG12 ILE 100 far 0 100 0 - 8.4-11.2 H GLN 59 - HG12 ILE 100 far 0 81 0 - 8.6-11.8 Violated in 7 structures by 0.14 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.1-4.1 1136=74, 1677/2.1=67...(15) H GLY 127 - HB ILE 100 far 0 93 0 - 7.1-13.8 H ALA 116 - HB ILE 100 far 0 100 0 - 9.5-11.4 H GLN 59 - HB ILE 100 far 0 93 0 - 9.8-11.7 Violated in 10 structures by 0.05 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.7 4.1=70, 3492/3.0=43...(26) H ARG 103 + HB ILE 100 OK 47 98 55 87 4.7-5.4 238/3.0=30, 231/3494=25...(16) Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 96 98 100 98 3.0-3.7 238=47, 486/737=36...(17) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.76: H ALA 102 + HA ILE 100 OK 76 81 100 94 3.9-4.8 457/3.6=67, 230/3.0=46...(9) H GLY 106 - HA ILE 100 far 5 99 5 - 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 6.7-15.0 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 2 assignments used, quality = 0.00: H GLY 110 - QA GLY 128 far 0 100 0 - 7.3-20.6 H GLU 113 - QA GLY 128 far 0 97 0 - 9.7-21.8 Violated in 20 structures by 7.43 A. Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.4-2.5 3331=100, 3.2/3509=52...(35) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 4 out of 7 assignments used, quality = 0.99: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.7-2.8 3591/3331=44, 3597=41...(23) QD1 ILE 100 + HA GLN 101 OK 65 100 68 97 1.9-5.9 3489/2.9=35, 2725/3.0=33...(25) QG2 ILE 100 + HA GLN 101 OK 43 92 48 99 2.7-5.1 1609/3331=44...(29) QD1 LEU 122 + HA GLN 101 OK 26 90 73 40 3.3-5.2 726/738=11, 456/3598=8...(8) QD2 LEU 122 - HA GLN 101 far 2 89 3 - 4.6-7.2 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 9.3-11.8 QG1 VAL 77 - HA GLN 401 far 0 87 0 - 9.4-40.5 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 1.7-4.3 2.1/3331=99, 1752=96...(31) Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 2 out of 3 assignments used, quality = 0.95: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 1.5-4.8 4092/1.8=64, 3.2/4096=60...(30) QD1 LEU 96 + QG GLN 105 OK 28 61 63 74 3.9-6.3 1220/4.3=36...(9) Violated in 8 structures by 0.10 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 3 out of 17 assignments used, quality = 0.93: QQG VAL 104 + HG2 GLN 101 OK 81 94 93 92 2.3-4.8 3596=44, 3591/3503=25...(17) QQG VAL 104 + QG GLN 105 OK 54 62 100 86 2.0-4.1 3600/2.1=50, 3601/3.5=35...(10) QG2 ILE 100 + HG2 GLN 101 OK 22 92 28 88 3.4-6.9 1677/4109=30...(20) QD1 ILE 100 - HG2 GLN 101 far 17 100 18 - 3.7-7.5 QG1 VAL 77 - QG GLN 405 far 0 55 0 - 5.0-29.3 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 5.0-9.9 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.3-7.5 QG2 VAL 77 - QG GLN 405 far 0 71 0 - 5.8-29.4 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.9-7.5 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 6.3-8.8 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.3-9.3 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.4-9.2 QD2 LEU 86 - QG GLN 105 far 0 70 0 - 6.6-14.1 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 6.9-12.3 QG1 VAL 77 - QG GLN 105 far 0 55 0 - 8.5-23.5 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.5-13.2 Violated in 5 structures by 0.03 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 1.8-6.2 3.2/4096=90, 2.1/3503=75...(24) QD2 LEU 96 - QG GLN 105 poor 14 70 38 55 5.0-8.4 3592/3504=27...(5) Violated in 12 structures by 0.37 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 2.0-4.7 3331/3.0=80, 3513/1.8=76...(38) Violated in 1 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 1.9-4.1 2.1/3506=94, 4064/1.8=83...(38) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 104 + HA GLN 101 OK 83 92 100 90 1.8-4.4 3598=37, 728/738=33...(13) HB2 LEU 93 - HA GLN 101 far 0 83 0 - 5.1-7.3 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.0-8.7 HG LEU 118 - HA GLN 101 far 0 90 0 - 6.4-9.0 QB ARG 123 - HA GLN 101 far 0 76 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 96 + HA GLN 101 OK 97 99 98 100 2.5-5.4 3.2/3331=61, 3339=54...(31) QB ALA 117 - HA GLN 101 far 0 90 0 - 9.4-11.4 QG ARG 108 - HA GLN 101 far 0 97 0 - 9.5-13.0 Violated in 9 structures by 0.43 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 2.96 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.3-3.0 3.0=97, 437/1.8=69...(18) QG GLN 105 - HB3 GLN 101 far 2 60 3 - 3.6-7.3 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.9-8.0 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 8.3-12.8 HB2 PRO 58 - HB3 GLU 125 far 0 50 0 - 8.3-17.3 HG2 GLU 67 - HB3 GLU 125 far 0 72 0 - 9.5-30.6 Violated in 10 structures by 0.02 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 4 out of 15 assignments used, quality = 0.96: QQG VAL 104 + HB3 GLN 101 OK 68 71 100 96 2.7-4.5 3596/3511=28, ~3598=27...(17) QG2 ILE 100 + HB3 GLN 101 OK 58 100 60 96 3.7-6.0 1677/3531=41...(20) HB3 LEU 96 + HB3 GLN 101 OK 53 76 70 100 1.6-6.8 3.2/3513=36, ~4096=31...(29) QD1 ILE 100 + HB3 GLN 101 OK 39 89 48 93 2.8-6.9 2725/1.8=44, 3489/4.1=28...(18) QD2 LEU 122 - HB3 GLU 125 far 5 36 15 - 3.8-8.6 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.2-7.0 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 5.6-10.7 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.9-9.1 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 6.1-11.3 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.4-9.0 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 6.7-11.2 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 7.6-11.8 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.7-10.4 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 9.2-13.2 QG1 VAL 77 - HB3 GLN 401 far 0 99 0 - 9.6-39.2 Violated in 5 structures by 0.05 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 1.8-4.5 3331/3.0=81, 4062/1.8=81...(34) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 96 + HB3 GLN 101 OK 85 85 100 100 2.7-5.2 2.1/3513=93, 4060/1.8=84...(33) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 4 out of 14 assignments used, quality = 1.00: QG2 ILE 100 + HB2 GLN 101 OK 94 100 95 99 2.6-5.3 1677/3535=45...(23) QQG VAL 104 + HB2 GLN 101 OK 68 71 98 98 3.3-4.6 3.3/3534=48, 3596/437=32...(18) QD1 ILE 100 + HB2 GLN 101 OK 59 89 68 98 2.0-7.0 2725=54, 2.1/3474=34...(25) HB3 LEU 96 + HB2 GLN 101 OK 57 76 75 100 1.2-7.1 3.2/3506=42, ~4096=35...(35) QD2 LEU 122 - HB2 GLU 125 poor 9 44 20 - 4.1-9.2 QD1 LEU 122 - HB2 GLN 101 far 2 63 3 - 5.0-7.1 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 5.9-10.8 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.0-8.8 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 6.1-10.9 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 6.5-10.1 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.6-11.6 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 7.3-13.1 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 8.0-10.8 QG1 VAL 88 - HB2 GLN 101 far 0 97 0 - 9.9-12.5 Violated in 1 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - HG2 GLN 101 poor 10 100 25 40 4.3-7.1 4.9/4095=25, 1117/1.8=13 HA PRO 97 - QG GLN 105 far 0 71 0 - 9.2-11.2 Violated in 19 structures by 1.63 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 4 assignments used, quality = 0.98: H LEU 96 + HA GLN 101 OK 97 97 100 100 4.6-6.3 462=96, 1188/3331=82...(15) QD PHE 92 + HA GLN 101 OK 53 99 55 97 5.6-7.3 148/3331=83, 153/1752=58...(7) HE22 GLN 107 - HA GLN 101 poor 14 73 35 54 5.5-9.0 512/516=29, 1243/3598=26 HE22 GLN 59 - HA GLN 101 far 0 97 0 - 8.5-13.5 Violated in 9 structures by 0.12 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.8-4.5 486/738=60, 244=49...(19) H ILE 100 + HA GLN 101 OK 99 99 100 99 4.8-5.1 231/2.9=47, 244=47...(17) Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 1.8-4.9 475=100, 1194/434=87...(19) H ALA 95 - HA GLN 101 far 10 97 10 - 6.1-8.6 H LEU 122 - HA GLN 101 far 0 81 0 - 7.7-9.8 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 8.2-14.1 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.6-2.8 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 17 96 18 - 5.7-6.9 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 99 2.9-4.2 738=82, 728/3598=49...(14) H GLY 121 - HA GLN 101 far 0 90 0 - 8.7-10.9 Violated in 1 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 99 100 100 99 3.9-5.9 4.6/3531=55, 241=50...(11) H ARG 103 + HB3 GLN 101 OK 96 99 100 97 4.4-5.5 4.5/1214=59, 3532/1.8=40...(11) H ILE 100 - HB3 GLU 125 far 0 72 0 - 8.6-14.5 H ARG 103 - HB3 GLU 125 far 0 70 0 - 9.0-13.9 Violated in 7 structures by 0.13 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.0-4.0 1214=97, 3533/1.8=79...(16) H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.2-3.6 4.1=77, 3535/1.8=74...(19) H GLY 127 - HB3 GLU 125 poor 19 51 38 - 3.6-7.9 H GLN 59 - HB3 GLU 125 far 0 51 0 - 8.6-16.7 H GLN 101 - HB3 GLU 125 far 0 63 0 - 9.8-15.4 H ALA 116 - HB3 GLN 101 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.95: H ILE 100 + HB2 GLN 101 OK 85 100 88 97 4.1-5.7 241/1.8=49, 4.6/3535=44...(13) H ARG 103 + HB2 GLN 101 OK 69 99 73 96 4.3-5.7 486/3534=46, 4.5/3533=42...(14) H ILE 100 - HB2 GLU 125 far 0 84 0 - 8.7-14.7 H ARG 103 - HB2 GLU 125 far 0 82 0 - 9.0-15.0 Violated in 15 structures by 0.39 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.95: H ALA 102 + HB2 GLN 101 OK 95 96 100 100 2.0-4.0 1214/1.8=86, 4.6=67...(17) H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.3-9.1 Violated in 3 structures by 0.01 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.33: H VAL 104 + HB2 GLN 101 OK 33 81 45 92 5.1-6.1 738/3.0=49, 725/3506=29...(12) H GLY 128 - HB2 GLU 125 lone 1 83 25 4 2.8-9.9 4.6/4074=3 H GLY 121 - HB2 GLU 125 far 0 62 0 - 5.6-9.7 H VAL 104 - HB2 GLU 125 far 0 62 0 - 9.4-14.1 H GLN 91 - HB2 GLN 101 far 0 65 0 - 9.7-12.0 Violated in 20 structures by 1.54 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-3.6 4.1=66, 3531/1.8=65...(22) H GLY 127 - HB2 GLU 125 lone 2 44 53 9 2.1-7.3 3.6/1059=8 H GLN 59 - HB2 GLU 125 far 0 44 0 - 8.8-17.7 H ALA 116 - HB2 GLN 101 far 0 95 0 - 9.6-13.0 Violated in 3 structures by 0.01 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.9-2.9 2.9=100 HZ2 TRP 72 - HA LEU 386 far 3 67 5 - 4.2-59.2 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 5.4-22.9 H ILE 100 - HA ARG 103 far 0 100 0 - 6.8-7.9 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.1-21.1 QE PHE 47 - HA LEU 386 far 0 63 0 - 7.9-39.1 H TRP 72 - HA LEU 386 far 0 62 0 - 8.8-55.7 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H LEU 73 - HA LEU 386 far 0 54 0 - 7.1-57.7 H ALA 115 - HA LEU 86 far 0 38 0 - 8.4-13.4 H ARG 124 - HA ARG 103 far 0 63 0 - 9.1-13.5 H LEU 73 - HA LEU 86 far 0 54 0 - 9.5-20.1 H GLY 121 - HA ARG 103 far 0 99 0 - 9.5-11.2 H ARG 70 - HA LEU 86 far 0 62 0 - 9.6-19.6 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 8 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.3-9.4 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.0-9.5 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 7.3-12.0 HA3 GLY 39 - QB ARG 346 far 0 30 0 - 8.4-20.3 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 9.0-15.3 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 9.2-12.4 HA GLU 67 - QB ARG 46 far 0 29 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 4 out of 6 assignments used, quality = 0.99: QD1 LEU 122 + HB2 ARG 103 OK 79 85 100 93 1.8-3.3 4007/3.4=29, 3556/1.8=24...(25) QD2 LEU 122 + HB2 ARG 103 OK 76 83 100 91 1.9-4.0 4008/3.4=34, 4011/1.8=28...(21) QQG VAL 104 + HB2 ARG 103 OK 72 90 95 84 3.6-5.3 3.3/3569=38, 4.4/443=35...(12) QG2 ILE 100 + HB2 ARG 103 OK 32 96 45 76 3.4-6.1 1676/3569=22...(14) QD1 ILE 100 - HB2 ARG 103 far 15 99 15 - 3.7-6.9 QD2 LEU 118 - HB2 ARG 103 far 3 65 5 - 4.4-9.0 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.1-3.4 443/3.0=61, 4.2=57...(17) HA LEU 118 - HG3 ARG 103 far 0 97 0 - 5.9-11.2 HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 6.2-10.4 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.8-9.5 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.3-10.2 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.5-11.2 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.5-3.7 3544/1.8=73, 443/448=69...(16) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.5-3.8 827/2.1=63, 4.3=55...(14) HA LEU 86 - HG LEU 386 far 2 62 3 - 4.7-61.4 HA2 GLY 57 - HG2 ARG 123 far 0 62 0 - 6.0-10.1 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 6.2-11.3 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 6.3-9.5 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.9-9.8 HA GLU 76 - HG LEU 86 far 0 60 0 - 8.2-17.1 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 8.9-11.7 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 3 out of 10 assignments used, quality = 0.88: QD1 LEU 122 + QD ARG 103 OK 61 65 100 93 1.9-4.4 2.1/4008=53, 4007=31...(24) QD2 LEU 122 + QD ARG 103 OK 57 63 100 90 1.9-3.9 4008=42, 2.1/4007=41...(21) QG2 ILE 100 + QD ARG 103 OK 31 100 38 82 3.7-5.9 3.2/3551=26, 1614=23...(14) QQG VAL 104 - QD ARG 103 far 6 73 8 - 4.2-5.6 QD1 ILE 100 - QD ARG 103 far 5 90 5 - 4.5-6.8 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 5.3-9.4 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.0-11.3 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 8.9-21.5 QG2 VAL 77 - QD ARG 403 far 0 97 0 - 9.8-27.9 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.9-23.8 Violated in 4 structures by 0.04 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 12 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 HA LEU 73 - HG LEU 386 far 1 53 3 - 1.7-58.3 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 4.9-8.7 HD2 ARG 108 - HG LEU 86 far 0 47 0 - 5.4-21.5 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.4-8.2 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.8-9.6 HA LEU 73 - HG LEU 86 far 0 53 0 - 5.8-21.3 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.4-10.9 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 7.8-55.5 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 8.0-18.4 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 9.1-26.8 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 2 out of 14 assignments used, quality = 0.94: HA ILE 100 + HG2 ARG 103 OK 92 97 100 95 2.0-4.8 3551/2.5=43, 3549/1.8=42...(19) HA ILE 100 + HG2 ARG 123 OK 21 92 30 76 4.0-6.9 3549/1.8=21, 3.2/625=20...(13) QA GLY 121 - HG2 ARG 123 poor 15 67 23 - 4.2-7.5 HD2 PRO 75 - HG LEU 86 far 0 65 0 - 6.0-16.9 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 6.0-59.1 HB3 SER 79 - HG LEU 86 far 0 65 0 - 7.1-14.3 HB3 SER 79 - HG LEU 386 far 0 65 0 - 7.6-69.0 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 7.8-10.6 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.9-9.8 HB3 SER 111 - HG LEU 86 far 0 63 0 - 8.5-13.2 HA GLN 71 - HG LEU 386 far 0 44 0 - 8.9-53.7 HB3 SER 111 - HG LEU 386 far 0 63 0 - 9.1-63.0 HA GLN 105 - HG LEU 86 far 0 36 0 - 9.1-17.7 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.9-13.4 Violated in 8 structures by 0.09 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.97: HA ILE 100 + HG3 ARG 103 OK 95 100 98 97 2.8-5.6 3548/1.8=68, 3551/2.5=50...(16) HA ILE 100 + HG3 ARG 123 OK 48 98 73 67 4.1-6.9 3.2/3554=19, ~625=16...(10) Violated in 14 structures by 0.22 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.2-2.5 2.5=100 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.1-7.6 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 5.2-8.8 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 5.9-8.2 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.95: HA ILE 100 + QD ARG 103 OK 89 100 95 94 1.9-4.8 3548/2.5=41, 3549/2.5=30...(14) HA ARG 46 + QD ARG 46 OK 57 61 100 94 1.9-4.1 4.4=45, 3.0/661=45...(7) HA GLN 71 - QD ARG 46 far 0 55 0 - 7.6-13.2 HA ARG 46 - QD ARG 346 far 0 61 0 - 8.3-20.1 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 4 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.9-4.1 445=85, 3544/2.5=67...(16) HA GLU 99 - QD ARG 103 poor 18 76 70 35 3.0-7.2 3.6/3560=19, 2034/1614=9...(4) HA LEU 118 - QD ARG 103 far 0 87 0 - 5.5-10.5 HA PRO 98 - QD ARG 103 far 0 95 0 - 5.6-9.4 Violated in 9 structures by 0.12 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 4 out of 15 assignments used, quality = 0.98: QD1 ILE 100 + HG3 ARG 123 OK 74 86 98 88 1.9-4.2 2729/2.5=43, 631/1.8=29...(13) QG2 ILE 100 + HG3 ARG 123 OK 71 98 90 81 2.0-5.8 625/1.8=27, ~2729=18...(17) QD2 LEU 122 + HG3 ARG 103 OK 54 63 98 88 2.4-4.6 4008/2.5=32, ~4007=24...(17) QD1 LEU 122 + HG3 ARG 103 OK 52 65 88 91 2.9-5.0 ~4008=28, 4007/2.5=27...(19) QD1 LEU 122 - HG3 ARG 123 poor 18 61 70 41 3.4-6.4 ~4039=8, 1302/3563=8...(12) QD2 LEU 122 - HG3 ARG 123 poor 15 59 53 48 2.5-6.8 4039/2.5=15...(10) QQG VAL 104 - HG3 ARG 103 far 2 73 3 - 3.8-6.5 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 4.8-7.7 QG2 ILE 100 - HG3 ARG 103 far 0 100 0 - 4.9-7.3 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 5.1-8.1 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.5-10.5 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 5.7-10.3 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 6.1-10.5 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 7.9-12.4 QG2 VAL 77 - HG3 ARG 403 far 0 97 0 - 9.9-45.5 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 6 out of 21 assignments used, quality = 1.00: QD2 LEU 122 + HG2 ARG 103 OK 83 95 98 90 2.0-4.4 4008/2.5=42, 4012=22...(18) QD1 LEU 122 + HG2 ARG 103 OK 77 96 90 90 1.9-4.6 4007/2.5=34, ~4008=24...(20) QD1 ILE 100 + HG2 ARG 123 OK 71 97 83 90 2.0-5.3 2729/2.5=41, 631=35...(14) 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 43 78 68 81 1.9-5.2 625=25, 3.2/631=16...(17) QD2 LEU 122 + HG2 ARG 123 OK 28 89 55 58 2.5-7.0 3992/4044=19...(12) QD1 LEU 122 - HG2 ARG 123 poor 10 90 25 47 3.6-6.1 1302/3565=8, 4026/2.5=8...(13) QQG VAL 104 - HG2 ARG 103 far 5 98 5 - 4.2-6.5 QD2 LEU 86 - HG LEU 386 far 3 61 5 - 3.7-35.2 QD1 ILE 100 - HG2 ARG 103 far 2 100 3 - 4.4-7.6 QG2 ILE 100 - HG2 ARG 103 far 2 85 3 - 4.5-6.8 QG1 VAL 88 - HG LEU 86 far 2 37 5 - 4.4-9.3 ?HB3 LEU 73 - HG LEU 386 far 2 64 3 - 3.8-59.1 QG2 VAL 77 - HG LEU 86 far 2 64 3 - 3.8-15.0 QG1 VAL 77 - HG LEU 86 far 1 44 3 - 3.3-16.0 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.5-7.3 QG1 VAL 77 - HG LEU 386 far 0 44 0 - 7.1-39.5 QG2 VAL 77 - HG LEU 386 far 0 64 0 - 7.7-40.3 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 8.9-32.9 QQG VAL 104 - HG LEU 86 far 0 61 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 3 out of 15 assignments used, quality = 1.00: QD1 LEU 122 + HB3 ARG 103 OK 92 96 100 96 1.9-3.4 4007/3.4=35, 2.1/4011=27...(24) QD2 LEU 122 + HB3 ARG 103 OK 90 95 100 95 1.8-4.1 4008/3.4=42, 4011=31...(21) QQG VAL 104 + HB3 ARG 103 OK 49 98 60 83 3.8-5.5 3.3/3567=33, 3578/3.0=27...(8) QG2 ILE 100 - HB3 ARG 103 poor 19 85 30 76 3.6-7.2 1676/4.7=18, 1614/3.4=15...(14) QD1 ILE 100 - HB3 ARG 103 far 5 100 5 - 4.9-7.9 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.2-8.8 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 6.6-10.7 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 7.0-10.7 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 7.6-22.3 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 7.7-9.6 QD2 LEU 86 - QB ARG 346 far 0 58 0 - 8.5-09.1 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 9.4-07.5 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 9.4-11.9 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.6-19.7 QG2 VAL 77 - QB ARG 46 far 0 61 0 - 10.0-19.5 Violated in 2 structures by 0.02 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 9 assignments used, quality = 0.80: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-3.0 3.0=100 HB3 LEU 89 + HA LEU 86 OK 36 68 60 88 3.8-6.9 1886=52, 1.8/1888=43...(6) HB3 LEU 86 - HA LEU 386 far 0 69 0 - 5.6-62.5 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 8.6-21.1 HB3 LEU 89 - HA LEU 386 far 0 68 0 - 8.6-64.1 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 9.6-57.2 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 102 + HA ARG 103 OK 87 100 100 87 3.8-4.0 242/2.9=63, 727/3.6=28...(6) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.7-10.6 Violated in 11 structures by 0.02 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 4 out of 19 assignments used, quality = 0.94: QD2 LEU 86 + HA LEU 86 OK 68 69 100 99 1.8-3.7 827=79, 2.1/825=42...(13) QD1 LEU 122 + HA ARG 103 OK 56 85 85 78 3.7-4.6 4007/445=22, 3556/3.0=15...(16) QD2 LEU 122 + HA ARG 103 OK 38 83 58 80 3.6-5.6 4008/445=26, 827=19...(15) QQG VAL 104 + HA ARG 103 OK 28 90 35 90 4.4-5.1 4.4=35, 3582/3.6=33...(16) QG2 VAL 77 - HA LEU 86 far 2 69 3 - 4.6-14.1 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 4.7-7.2 QG2 VAL 77 - HA LEU 386 far 0 69 0 - 4.7-41.6 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 5.0-9.3 QG1 VAL 77 - HA LEU 86 far 0 58 0 - 5.2-15.7 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.3-7.7 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 5.6-8.2 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 5.7-35.8 QQG VAL 104 - HA LEU 86 far 0 57 0 - 7.2-12.4 QG1 VAL 77 - HA LEU 386 far 0 58 0 - 7.3-41.5 QG1 VAL 88 - HA LEU 386 far 0 52 0 - 7.6-34.0 QG1 VAL 77 - HA ARG 403 far 0 92 0 - 9.3-45.4 QG2 VAL 77 - HA ARG 403 far 0 100 0 - 9.5-45.2 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 2 out of 7 assignments used, quality = 0.99: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.0-4.2 3562/2.5=71, 2.9/445=67...(21) H ILE 100 + QD ARG 103 OK 75 100 80 94 4.2-7.2 3.0/3551=46, ~3548=29...(15) QE PHE 47 - QD ARG 46 far 0 97 0 - 6.4-9.3 H TRP 72 - QD ARG 46 far 0 75 0 - 7.0-11.8 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 8.2-13.0 H GLU 67 - QD ARG 46 far 0 75 0 - 8.4-13.7 HZ2 TRP 72 - QD ARG 346 far 0 97 0 - 9.5-27.2 Violated in 2 structures by 0.01 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 7 assignments used, quality = 0.96: H VAL 104 + QD ARG 103 OK 96 97 100 100 3.7-4.7 729=79, 3569/3.4=65...(15) H ARG 124 - QD ARG 103 far 0 71 0 - 6.0-9.4 H GLU 41 - QD ARG 46 far 0 88 0 - 6.8-11.7 H ARG 70 - QD ARG 46 far 0 87 0 - 7.0-12.1 H GLY 121 - QD ARG 103 far 0 97 0 - 7.2-10.4 H GLU 41 - QD ARG 346 far 0 88 0 - 7.3-20.1 H LEU 73 - QD ARG 46 far 0 87 0 - 8.6-13.4 Violated in 9 structures by 0.05 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.84: H ARG 103 + HG3 ARG 103 OK 84 85 100 99 2.0-4.1 2.9/3544=65, 3566/3.0=44...(15) H ILE 100 - HG3 ARG 103 far 9 93 10 - 4.7-7.6 H ILE 100 - HG3 ARG 123 far 9 89 10 - 4.9-7.2 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.3-9.7 Violated in 6 structures by 0.07 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.9-4.1 3565/1.8=79, 4048/2.5=79...(15) H ARG 123 - HG3 ARG 103 far 0 97 0 - 6.8-9.2 H LEU 118 - HG3 ARG 103 far 0 87 0 - 7.0-12.8 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 4 out of 10 assignments used, quality = 0.96: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 1.9-4.6 3562/1.8=79, 3.9/448=65...(15) HZ2 TRP 72 + HG LEU 86 OK 46 60 78 99 2.6-23.5 194/2.1=65, 193/2.1=63...(16) H ILE 100 + HG2 ARG 103 OK 29 93 35 87 4.1-7.3 3.0/3548=50, 1963/2.5=26...(10) HH2 TRP 72 + HG LEU 86 OK 28 44 65 97 3.3-24.2 ~194=39, ~193=38...(15) H ILE 100 - HG2 ARG 123 poor 17 87 20 - 4.7-8.6 HZ2 TRP 72 - HG LEU 386 far 7 60 13 - 3.0-57.7 HH2 TRP 72 - HG LEU 386 far 3 44 8 - 4.3-56.3 QE PHE 47 - HG LEU 86 far 0 63 0 - 5.9-21.5 QE PHE 47 - HG LEU 386 far 0 63 0 - 6.5-37.3 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.5-9.9 Violated in 1 structures by 0.00 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.9-4.0 4048/2.5=75, 4043/1.8=73...(13) H ARG 123 - HG2 ARG 103 far 0 97 0 - 6.3-9.0 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.5-12.7 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.9-10.8 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.8-13.3 Violated in 2 structures by 0.01 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.7 3.9=83, 3568/1.8=62...(18) H ILE 100 - HB3 ARG 103 far 10 100 10 - 4.3-7.8 QE PHE 47 - QB ARG 46 far 0 56 0 - 6.0-7.5 HZ2 TRP 72 - QB ARG 346 far 0 59 0 - 6.7-27.6 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 7.0-11.7 H TRP 72 - QB ARG 46 far 0 55 0 - 7.5-10.7 H GLU 67 - QB ARG 46 far 0 29 0 - 9.4-11.2 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 9 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.3-4.1 3569/1.8=75, 4.7=62...(15) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.6-4.0 4.0=97, 1339/2.5=46...(8) H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.9-9.3 H ARG 124 - HB3 ARG 103 far 0 71 0 - 6.7-11.9 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.4-10.2 H GLU 41 - QB ARG 46 far 0 53 0 - 7.6-9.8 H GLU 41 - QB ARG 346 far 0 53 0 - 7.8-20.7 H ARG 70 - QB ARG 46 far 0 52 0 - 8.1-10.1 H LEU 73 - QB ARG 46 far 0 52 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.6 3.9=77, 3566/1.8=70...(19) H ILE 100 + HB2 ARG 103 OK 23 100 33 70 4.3-7.0 3560/3.4=17, ~3548=17...(13) Violated in 1 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.1-3.6 3.6/443=66, 4.7=63...(15) H ARG 124 - HB2 ARG 103 far 0 71 0 - 7.5-10.7 H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 5 assignments used, quality = 0.98: HA ARG 103 + HA VAL 104 OK 93 93 100 99 4.8-4.9 2.9/3572=62, 3578/2.6=54...(15) HA LEU 118 + HA VAL 104 OK 69 73 95 99 4.2-6.3 4.1/3941=70, 3.0/3586=69...(11) HA GLU 99 - HA VAL 104 far 0 89 0 - 8.7-10.3 HA PRO 98 - HA VAL 104 far 0 99 0 - 9.4-10.4 HA GLU 76 - HA VAL 404 far 0 71 0 - 9.7-70.0 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.6-4.0 488=100, 1.7/489=97...(12) QD PHE 92 - HA VAL 104 far 0 87 0 - 7.1-9.1 HZ PHE 92 - HA VAL 104 far 0 99 0 - 7.4-9.3 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 8.1-13.9 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 4.8-5.2 486/3.0=97, 495/3.6=76...(14) H ILE 100 - HA VAL 104 far 0 100 0 - 7.5-8.5 Violated in 4 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 = 0.99: HE21 GLN 107 + HA VAL 104 OK 97 100 98 100 1.8-3.9 489=100, 1.7/488=81...(15) H GLN 107 + HA VAL 104 OK 79 81 100 98 2.9-4.6 528=68, 4.5/3588=46...(10) H SER 111 - HA VAL 104 far 0 60 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 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 - 5.6-8.1 H ARG 124 - HA VAL 104 far 0 71 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.1-2.8 728=97, 3582/1.9=73...(9) H GLY 121 - HB VAL 104 far 0 97 0 - 5.8-8.2 H ARG 124 - HB VAL 104 far 0 71 0 - 8.5-10.8 H VAL 104 - HB3 PRO 98 far 0 68 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.7-4.1 637/728=75, 4.6=64...(11) H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.4-10.9 H GLU 60 - HB VAL 104 far 0 100 0 - 9.8-13.9 Violated in 5 structures by 0.04 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 2 out of 7 assignments used, quality = 0.97: HA ARG 103 + QQG VAL 104 OK 92 93 100 99 4.4-5.1 4.4=69, 3.6/3582=58...(16) HA LEU 118 + QQG VAL 104 OK 59 73 98 82 3.4-5.3 3.0/3593=40, 3.0/3595=26...(10) HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.8-6.9 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.5-7.8 HA LEU 86 - QQG VAL 104 far 0 78 0 - 7.2-12.4 HA GLU 76 - QQG VAL 404 far 0 71 0 - 7.2-24.1 HA GLU 76 - QQG VAL 104 far 0 71 0 - 7.7-21.5 Violated in 10 structures by 0.12 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 4 assignments used, quality = 1.00: H LEU 96 + QQG VAL 104 OK 96 99 100 98 4.7-5.9 1188/3591=79...(9) QD PHE 92 + QQG VAL 104 OK 96 98 100 97 3.2-4.7 148/3591=76, 2.2/3580=69...(6) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 1.9-5.2 ~489=55, 488/2.6=50...(13) HE22 GLN 59 - QQG VAL 104 far 12 95 13 - 5.3-9.5 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + QQG VAL 104 OK 97 100 100 97 2.3-4.0 165/3591=84, 167/3592=65...(5) QD PHE 50 - QQG VAL 104 far 0 60 0 - 8.0-12.3 QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.4-01.4 Violated in 0 structures by 0.00 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.7-2.3 3.7=100 H GLU 60 - QQG VAL 104 far 0 100 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.8-2.9 3.3=99, 728/1.9=78...(16) H ALA 115 - QQG VAL 104 lone 3 81 25 14 4.1-5.8 3.1/1681=10, 1282/3595=2...(4) H GLY 121 - QQG VAL 104 far 2 100 3 - 4.6-6.5 H GLY 128 - QQG VAL 104 far 0 63 0 - 5.5-14.4 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 2 out of 5 assignments used, quality = 1.00: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.1-4.4 486/3.3=85, 3.6/1586=64...(23) H ILE 100 + QQG VAL 104 OK 95 100 100 95 4.7-5.9 ~737=35, 284/3592=35...(17) H GLU 67 - QQG VAL 104 far 0 81 0 - 8.1-13.5 QE PHE 47 - QQG VAL 104 far 0 100 0 - 8.8-12.0 HZ2 TRP 72 - QQG VAL 404 far 0 100 0 - 9.9-18.7 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 4 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 2.7-4.9 489/2.6=80, ~488=62...(16) H GLN 107 + QQG VAL 104 OK 94 96 100 99 3.2-4.5 528/2.6=83, 509/3.7=57...(9) H SER 111 - QQG VAL 104 poor 16 83 88 22 5.1-6.6 1263/1681=11...(4) H SER 111 - QQG VAL 404 far 0 83 0 - 9.8-24.5 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.27: H LEU 122 + QQG VAL 104 OK 27 89 100 31 4.1-6.2 2.9/3609=10, 617/1322=10...(4) HE21 GLN 64 - QQG VAL 104 far 0 97 0 - 10.0-14.6 Violated in 13 structures by 0.22 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 118 + HA VAL 104 OK 97 100 98 100 2.0-5.8 3.2/3941=80, 3.2/3938=67...(11) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.6-6.9 Violated in 3 structures by 0.19 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 126 - HA VAL 104 poor 18 83 25 89 4.0-17.7 1237/489=55, 3152/3.0=51 QG GLU 99 - HA VAL 104 far 0 99 0 - 7.4-9.2 QG GLU 125 - HA VAL 104 far 0 63 0 - 8.2-13.7 Violated in 19 structures by 2.68 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 2.2-4.7 2.7/489=73, 2.7/488=72...(10) HG3 GLN 59 - HA VAL 104 far 0 96 0 - 8.8-16.0 Violated in 3 structures by 0.03 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 2.0-4.0 3591/1.9=93, 725/728=50...(10) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 4.2-5.5 3591/2.6=100...(10) Violated in 7 structures by 0.09 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 96 + QQG VAL 104 OK 95 100 100 95 1.6-2.1 3589/1.9=42, 2.1/3592=37...(24) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 2.0-3.7 2.1/3591=94, ~3589=52...(22) Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.89: HB3 LEU 118 + QQG VAL 104 OK 77 92 100 84 1.6-4.0 1.8/3595=28, 3586/2.6=27...(13) QB ALA 102 + QQG VAL 104 OK 54 100 60 90 4.4-5.5 2.1/1586=44, 3558/4.4=29...(12) HG3 ARG 78 - QQG VAL 404 far 0 63 0 - 6.4-23.8 HG3 ARG 78 - QQG VAL 104 far 0 63 0 - 9.8-21.1 Violated in 4 structures by 0.08 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 2 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 HB3 GLN 101 + QQG VAL 104 OK 58 90 78 82 2.7-4.5 3.0/3596=22, 3.0/3597=19...(17) HB2 ARG 103 - QQG VAL 104 poor 20 60 53 63 3.6-5.3 4.7/3582=18, 3.0/3578=17...(11) HB2 PRO 109 - QQG VAL 104 far 13 73 18 - 2.7-5.5 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 5.7-14.3 QG PRO 75 - QQG VAL 404 far 0 83 0 - 5.7-08.3 QB GLU 76 - QQG VAL 404 far 0 73 0 - 5.8-10.4 QB GLU 76 - QQG VAL 104 far 0 73 0 - 6.0-20.6 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.0-7.9 QG PRO 75 - QQG VAL 104 far 0 83 0 - 6.1-17.5 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.5-8.6 QB ARG 70 - QQG VAL 104 far 0 96 0 - 7.6-13.9 QB ARG 70 - QQG VAL 404 far 0 96 0 - 8.1-05.3 HB3 GLU 81 - QQG VAL 404 far 0 65 0 - 8.3-24.9 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.3-10.7 HB3 GLU 81 - QQG VAL 104 far 0 65 0 - 9.1-17.8 HB2 LEU 65 - QQG VAL 404 far 0 83 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 3 out of 18 assignments used, quality = 0.99: QB GLN 105 + QQG VAL 104 OK 96 99 100 97 2.6-3.6 2.5/3601=51, 3600=50...(11) HB2 LEU 118 + QQG VAL 104 OK 71 85 100 83 1.7-4.2 1.8/3593=39, ~3586=22...(14) HG2 PRO 109 + QQG VAL 104 OK 21 100 90 24 2.6-4.9 2.3/3597=19, 1685/1681=3 HG3 PRO 97 - QQG VAL 104 far 15 100 15 - 4.5-6.6 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 4.8-8.5 QB GLU 114 - QQG VAL 104 far 0 96 0 - 5.1-6.6 QB GLN 59 - QQG VAL 104 far 0 99 0 - 5.1-9.3 QB GLU 67 - QQG VAL 104 far 0 83 0 - 6.3-13.5 QB GLU 85 - QQG VAL 104 far 0 81 0 - 6.5-10.5 QB PRO 75 - QQG VAL 404 far 0 95 0 - 6.7-09.5 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 6.9-8.9 QB PRO 75 - QQG VAL 104 far 0 95 0 - 7.3-18.8 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.0-9.3 QB GLU 114 - QQG VAL 404 far 0 96 0 - 8.2-12.3 QB GLU 67 - QQG VAL 404 far 0 83 0 - 8.8-03.9 HG3 PRO 40 - QQG VAL 104 far 0 98 0 - 9.2-22.2 QB GLU 85 - QQG VAL 404 far 0 81 0 - 9.4-10.7 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 9.8-12.2 Violated in 2 structures by 0.01 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 10 assignments used, quality = 0.97: HG2 GLN 101 + QQG VAL 104 OK 97 100 100 98 2.3-4.8 3504=48, 3503/3591=39...(16) HB2 PRO 58 - QQG VAL 104 poor 19 73 60 44 4.8-7.4 156/3580=29...(3) HG2 GLU 114 - QQG VAL 104 far 4 81 5 - 4.8-8.3 HG2 GLU 85 - QQG VAL 104 far 0 81 0 - 6.2-11.6 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.5-8.5 HG2 GLU 76 - QQG VAL 404 far 0 87 0 - 8.0-25.7 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 8.0-25.5 HG2 GLU 76 - QQG VAL 104 far 0 87 0 - 8.6-22.8 HG2 GLU 67 - QQG VAL 104 far 0 100 0 - 9.0-15.5 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 9.3-12.1 Violated in 5 structures by 0.16 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.93: HA GLN 101 + QQG VAL 104 OK 86 87 100 99 1.7-2.8 3598/1.9=56, 738/3.3=46...(22) HD3 PRO 109 + QQG VAL 104 OK 49 83 100 60 2.5-4.8 3.8/3634=42, 2.3/3595=8...(7) Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.86: HA GLN 101 + HB VAL 104 OK 86 87 100 99 1.8-4.4 738/728=66, 3597/1.9=56...(14) HD3 PRO 109 - HB VAL 104 far 6 83 8 - 5.3-8.2 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.4-8.4 Violated in 6 structures by 0.03 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 2 out of 19 assignments used, quality = 0.77: QD1 LEU 93 + QG GLN 105 OK 53 68 88 90 1.8-5.5 1224/2.9=33, 1230/2.9=26...(11) HB3 LEU 96 + HG2 GLN 101 OK 50 62 83 98 1.9-6.7 1.8/4096=28, 1208/3.5=22...(28) QG2 ILE 100 - HG2 GLN 101 poor 18 64 28 - 3.4-6.9 QD1 LEU 118 - QG GLN 105 far 11 76 15 - 4.6-6.5 QD1 ILE 100 - HG2 GLN 101 poor 7 34 20 - 3.7-7.5 QD1 LEU 93 - HG2 GLN 101 far 6 39 15 - 4.5-6.6 QG1 VAL 77 - QG GLN 405 far 0 99 0 - 5.0-29.3 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 5.0-9.9 QG2 VAL 77 - QG GLN 405 far 0 76 0 - 5.8-29.4 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 5.8-10.7 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 5.9-8.5 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 6.3-8.8 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.4-8.7 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 6.4-9.8 QD2 LEU 86 - QG GLN 105 far 0 85 0 - 6.6-14.1 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 6.9-12.3 QG1 VAL 77 - QG GLN 105 far 0 99 0 - 8.5-23.5 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.5-13.2 Violated in 7 structures by 0.16 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 10 assignments used, quality = 0.56: QQG VAL 104 + QB GLN 105 OK 56 60 100 94 2.6-3.6 3.7/1216=49, 3.3/3604=37...(11) QG1 VAL 77 - QB GLN 405 far 2 100 3 - 4.1-27.8 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 5.2-8.8 QG2 VAL 77 - QB GLN 405 far 0 92 0 - 5.6-28.1 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 5.6-9.4 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 5.8-7.9 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 5.8-8.5 QD2 LEU 86 - QB GLN 105 far 0 97 0 - 7.6-14.6 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 8.5-12.3 QG1 VAL 77 - QB GLN 105 far 0 100 0 - 9.3-25.0 Violated in 6 structures by 0.05 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 7 assignments used, quality = 0.93: QQG VAL 104 + HA GLN 105 OK 93 100 100 93 2.6-3.1 1219/2.9=40, 4.9=37...(10) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.7-7.6 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 5.9-9.9 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 6.2-9.7 QG2 VAL 77 - HA GLN 405 far 0 92 0 - 6.4-44.3 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 6.8-9.7 QD2 LEU 86 - HA GLN 105 far 0 85 0 - 7.3-14.8 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.0-2.5 1216=99, 1215/2.1=47...(10) Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.86: H VAL 104 + QB GLN 105 OK 86 89 100 97 4.3-4.8 494/1216=79, 3.3/3600=71...(5) H GLU 41 - QB GLN 105 far 0 83 0 - 9.8-26.3 Violated in 20 structures by 0.32 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 2 out of 2 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 98 99 100 99 2.0-3.7 1216/2.1=85, 1215=73...(12) H GLN 105 + HG2 GLN 101 OK 27 65 55 76 3.8-6.6 516/4.2=27, 1215=24...(10) Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 12 assignments used, quality = 0.74: QG GLN 105 + QA GLY 106 OK 74 87 100 86 2.8-5.3 460/4.6=52, 4108/2.5=27...(7) HG2 GLU 76 - QA GLY 406 far 5 100 5 - 3.7-57.0 HG2 GLU 67 - QA GLY 121 far 3 67 5 - 5.0-21.8 HG2 GLU 60 - QA GLY 121 far 0 44 0 - 6.8-15.7 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 6.8-10.3 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.6-10.3 HG3 GLU 60 - QA GLY 121 far 0 37 0 - 8.4-15.5 HG2 GLU 76 - QA GLY 106 far 0 100 0 - 8.6-31.0 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 8.8-13.3 HG2 GLU 114 - QA GLY 406 far 0 99 0 - 9.2-56.4 HG2 GLU 85 - QA GLY 106 far 0 99 0 - 9.3-16.0 QG GLN 105 - QA GLY 121 far 0 55 0 - 9.9-12.9 Violated in 8 structures by 0.09 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 15 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.9-5.2 1324/2.9=91, 4003=88...(17) HG LEU 118 - QA GLY 121 poor 17 69 25 - 6.1-6.8 HB3 ARG 103 - QA GLY 106 lone 3 73 85 4 4.6-6.7 3556/3609=3 HB VAL 104 - QA GLY 106 far 2 71 3 - 6.3-7.0 HB3 GLU 125 - QA GLY 121 lone 2 69 88 3 1.9-7.2 1337/3613=2 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.8-8.9 HG LEU 118 - QA GLY 106 far 0 99 0 - 7.0-8.9 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 7.1-9.7 HG LEU 122 - QA GLY 106 far 0 99 0 - 7.2-9.8 HB2 ARG 74 - QA GLY 406 far 0 85 0 - 7.7-49.1 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 7.8-11.3 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.0-10.0 HB2 ARG 74 - QA GLY 106 far 0 85 0 - 9.4-28.4 HB3 GLU 113 - QA GLY 406 far 0 78 0 - 9.5-54.0 HB3 GLU 81 - QA GLY 406 far 0 100 0 - 9.9-55.9 Violated in 11 structures by 0.09 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 1 out of 7 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.4-5.7 1327/2.9=93, ~1326=81...(15) HG12 ILE 100 - QA GLY 121 far 11 61 18 - 6.5-10.0 HB3 LEU 122 - QA GLY 106 far 8 78 10 - 5.5-10.4 QG ARG 74 - QA GLY 406 far 5 100 5 - 6.3-31.7 QG ARG 66 - QA GLY 121 far 0 71 0 - 8.8-17.4 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.5-11.0 QB ALA 43 - QA GLY 121 far 0 55 0 - 9.8-22.2 Violated in 20 structures by 0.23 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 4 out of 16 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 96 97 100 99 4.7-5.1 3601/4.6=65, ~528=53...(10) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.5-5.4 3995/2.9=90, 2.1/4003=80...(17) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 4.7-5.6 3991/2.9=83, 2.1/4003=80...(17) QQG VAL 104 + QA GLY 121 OK 42 65 90 71 5.3-7.2 3585/2.9=66, 1322/2.5=14 QG2 ILE 100 - QA GLY 121 poor 15 55 28 - 6.1-7.7 QG1 VAL 77 - QA GLY 406 far 14 81 18 - 5.8-31.5 QD1 LEU 122 - QA GLY 106 lone 11 95 95 12 5.2-6.6 1219/514=4, 1235/2.9=4 QG2 VAL 77 - QA GLY 406 far 7 100 8 - 6.1-31.7 QD1 ILE 100 - QA GLY 121 poor 7 70 33 33 5.5-7.4 ~1675=19, ~1676=8...(4) QD2 LEU 122 - QA GLY 106 lone 3 93 53 6 5.0-7.9 ~1235=3, 3052/4.4=1, 4011/3607=1 QG2 ILE 100 - QA GLY 106 far 2 87 3 - 6.6-9.8 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 7.2-9.8 QG1 VAL 77 - QA GLY 106 far 0 81 0 - 9.0-26.2 QD2 LEU 86 - QA GLY 106 far 0 99 0 - 9.2-16.0 QG2 VAL 77 - QA GLY 106 far 0 100 0 - 9.3-24.2 QG1 VAL 88 - QA GLY 421 far 0 43 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.9=100 HE21 GLN 107 + QA GLY 106 OK 72 87 93 90 2.5-6.0 506=43, ~1232=38...(8) HE21 GLN 107 - QA GLY 121 far 1 55 3 - 5.7-9.5 H GLN 107 - QA GLY 121 far 0 69 0 - 7.6-12.4 H SER 111 - QA GLY 106 far 0 93 0 - 9.6-11.2 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 4 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.7-2.9 2.9=100 HE21 GLN 64 - QA GLY 121 far 0 70 0 - 6.0-20.0 H LEU 122 - QA GLY 106 far 0 100 0 - 7.5-11.5 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 7.5-11.9 Violated in 0 structures by 0.00 A. Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 1 out of 8 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.3 2.5=100 H ARG 124 - QA GLY 121 lone 5 39 100 13 3.5-5.0 1337/4003=10...(3) H VAL 104 - QA GLY 106 far 2 98 3 - 5.1-6.1 H VAL 104 - QA GLY 121 far 0 66 0 - 7.9-9.3 H GLY 121 - QA GLY 106 far 0 98 0 - 8.9-12.2 H ALA 115 - QA GLY 121 far 0 37 0 - 9.5-10.4 H ARG 124 - QA GLY 106 far 0 65 0 - 9.6-15.1 H ALA 115 - QA GLY 106 far 0 63 0 - 9.9-11.6 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 2 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 99 4.4-4.7 597/2.5=96, 594/2.9=73, ~614=42 H ASP 120 - QA GLY 106 far 0 98 0 - 9.9-12.2 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 12 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.6-4.9 3935=99, 2.1/3933=70...(13) QD2 LEU 118 + QB GLN 107 OK 92 97 95 100 1.7-5.8 3933=97, 2.1/3935=74...(12) QD1 LEU 93 - QB GLN 107 far 7 97 8 - 4.5-7.4 QG1 VAL 77 - QB GLN 407 far 4 78 5 - 3.2-30.5 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 5.3-11.3 QG1 VAL 77 - QB GLN 107 far 0 78 0 - 6.4-23.8 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 8.0-12.9 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.6-12.3 QD2 LEU 118 - QB GLN 407 far 0 97 0 - 9.3-30.7 QG1 VAL 88 - QB GLN 407 far 0 87 0 - 9.5-24.6 Violated in 1 structures by 0.05 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.67: HD3 PRO 109 + QB GLN 107 OK 67 73 98 94 2.3-6.3 529/3.4=65, 3709/4.0=40...(8) HA ARG 70 - QB GLN 107 far 0 99 0 - 7.6-21.5 HA ARG 70 - QB GLN 407 far 0 99 0 - 8.5-47.2 Violated in 1 structures by 0.08 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 31 assignments used, quality = 0.00: QQG VAL 104 - HA GLN 107 far 7 98 8 - 4.5-6.5 QG1 VAL 77 - HA ARG 408 far 6 41 15 - 3.7-46.9 QQG VAL 104 - HA ARG 108 far 6 57 10 - 4.2-6.4 QG2 VAL 77 - HA ARG 408 far 4 60 8 - 4.2-46.7 QG1 VAL 77 - HA GLN 407 far 4 78 5 - 3.0-48.5 QG2 VAL 77 - HA GLN 407 far 2 100 3 - 3.1-48.5 QD2 LEU 86 - HA ARG 108 far 1 57 3 - 4.7-15.4 QG1 VAL 77 - HA ARG 108 far 1 41 3 - 4.6-25.8 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 5.1-10.7 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 5.1-9.4 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 5.5-13.8 QG2 VAL 77 - HA ARG 108 far 0 60 0 - 6.0-23.7 QG1 VAL 88 - HA ARG 108 far 0 34 0 - 6.9-13.2 QG1 VAL 77 - HA GLN 107 far 0 78 0 - 7.3-28.2 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 7.4-10.0 QD1 ILE 100 - HA GLN 107 far 0 100 0 - 7.7-12.3 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 7.8-26.4 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 7.9-13.1 QD2 LEU 86 - HA GLN 107 far 0 98 0 - 7.9-18.6 QD1 ILE 100 - HA ARG 108 far 0 61 0 - 8.1-13.0 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 8.2-13.8 QD1 ILE 100 - HA ALA 61 far 0 96 0 - 8.7-12.0 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 8.7-12.1 QG2 VAL 77 - HA GLN 107 far 0 100 0 - 8.9-26.2 QQG VAL 104 - HA ALA 61 far 0 93 0 - 9.0-11.4 QD1 ILE 100 - HA ALA 361 far 0 96 0 - 9.3-26.5 QG1 VAL 88 - HA ARG 408 far 0 34 0 - 9.5-39.6 QD2 LEU 86 - HA ARG 408 far 0 57 0 - 9.8-40.9 QG2 ILE 100 - HA ALA 361 far 0 78 0 - 10.0-28.4 Violated in 19 structures by 0.88 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 1.9-3.6 3936=69, 3935/2.1=62...(16) QD2 LEU 118 + QG GLN 107 OK 97 97 100 99 1.7-4.1 3934=67, 3933/2.1=57...(15) QG1 VAL 77 - QG GLN 407 far 2 78 3 - 4.5-31.6 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 5.4-10.3 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.7-8.5 QG1 VAL 77 - QG GLN 107 far 0 78 0 - 7.2-25.1 QD2 LEU 118 - QG GLN 407 far 0 97 0 - 9.0-31.9 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.3-12.1 QG1 VAL 88 - QG GLN 107 far 0 87 0 - 9.4-13.0 QG1 VAL 88 - QG GLN 407 far 0 87 0 - 9.9-25.7 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QG GLN 107 far 2 63 3 - 5.7-8.8 Violated in 20 structures by 2.73 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 8 assignments used, quality = 0.00: QD ARG 74 - HA GLN 407 far 5 96 5 - 4.4-47.7 QD ARG 74 - HA ARG 108 far 4 74 5 - 5.0-25.6 HD3 PRO 75 - HA ARG 408 far 3 55 5 - 3.9-68.0 QD ARG 74 - HA ARG 408 far 2 74 3 - 5.5-45.8 QD ARG 74 - HA GLN 107 far 0 96 0 - 5.7-28.8 HD3 PRO 75 - HA ARG 108 far 0 55 0 - 6.3-24.0 HD3 PRO 75 - HA GLN 407 far 0 76 0 - 8.1-70.0 HD3 PRO 75 - HA GLN 107 far 0 76 0 - 9.0-28.4 Violated in 19 structures by 9.90 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-3.2 3.4=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.8-4.4 4.0=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.9-8.6 H SER 111 - QB GLN 407 far 0 95 0 - 9.9-54.3 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.73: H LEU 118 + QB GLN 107 OK 73 89 90 92 4.3-9.1 3921/3935=72, 3916/3933=72 HE21 GLN 71 - QB GLN 107 far 2 95 3 - 6.1-25.8 H GLU 114 - QB GLN 107 far 0 81 0 - 8.0-10.9 H GLU 114 - QB GLN 407 far 0 81 0 - 8.8-53.6 Violated in 12 structures by 0.62 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 3 out of 7 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 71 85 90 93 4.1-5.5 2.7/1424=63, 508=44...(6) H GLN 107 + HA ARG 108 OK 52 60 95 91 4.1-5.3 491/3.0=59, 529/3.8=38...(10) H SER 111 - HA ARG 108 far 3 53 5 - 5.0-7.1 HE21 GLN 107 - HA ARG 108 far 1 45 3 - 4.3-8.6 H SER 111 - HA ARG 408 far 0 53 0 - 8.4-72.9 H SER 111 - HA GLN 107 far 0 95 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.2-3.5 2.7=100 H GLN 107 + QG GLN 107 OK 94 95 100 100 1.7-3.9 1232=94, 1233/2.1=73...(13) H SER 111 - QG GLN 107 far 0 81 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 71 - QG GLN 107 far 2 100 3 - 5.0-26.7 Violated in 20 structures by 19.91 A. Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: H GLN 71 - QG GLN 107 far 0 90 0 - 7.5-24.6 H ARG 74 - QG GLN 107 far 0 68 0 - 8.5-24.5 H GLN 71 - QG GLN 407 far 0 90 0 - 9.6-45.5 H ARG 74 - QG GLN 407 far 0 68 0 - 9.7-48.7 Violated in 20 structures by 13.34 A. Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.1-4.1 3.4=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 8.6-12.7 H LEU 122 - HG3 GLN 64 far 0 92 0 - 9.2-20.2 Violated in 4 structures by 0.03 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 5 assignments used, quality = 0.00: H GLY 57 - HG3 GLN 64 far 0 99 0 - 7.7-11.1 HE21 GLN 59 - HG3 GLN 64 far 0 100 0 - 8.3-12.8 H PHE 47 - HG3 GLN 64 far 0 63 0 - 8.6-12.7 H LEU 122 - HG3 GLN 64 far 0 76 0 - 9.2-20.2 H ALA 95 - HG3 GLN 64 far 0 99 0 - 9.4-18.9 Violated in 20 structures by 4.37 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 15 assignments used, quality = 0.00: QG2 VAL 77 - QG ARG 408 poor 20 100 20 - 2.1-31.9 QG1 VAL 77 - QG ARG 108 poor 19 85 23 - 1.8-24.3 QG1 VAL 77 - QG ARG 408 poor 17 85 20 - 1.6-32.4 QG2 VAL 77 - QG ARG 108 far 12 100 13 - 3.6-22.5 QD2 LEU 86 - QG ARG 108 far 2 99 3 - 3.7-15.3 QQG VAL 104 - QG ARG 108 far 0 96 0 - 5.6-7.5 QG1 VAL 88 - QG ARG 108 far 0 76 0 - 7.3-12.7 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 7.6-11.1 QG1 VAL 88 - QG ARG 408 far 0 76 0 - 8.0-25.5 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 8.2-12.8 QD2 LEU 86 - QG ARG 408 far 0 99 0 - 8.8-26.7 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 8.9-14.3 QD1 ILE 100 - QG ARG 108 far 0 100 0 - 9.2-13.4 Violated in 14 structures by 1.03 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 ARG 70 - QG ARG 408 far 4 89 5 - 4.0-47.5 HD3 ARG 70 - QG ARG 108 far 0 89 0 - 5.8-23.8 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 2.1-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 13 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 poor 18 87 48 44 4.2-8.5 500/4.5=44 HD2 PRO 75 - QG ARG 408 far 10 99 10 - 2.9-51.5 HB3 SER 79 - QG ARG 408 far 5 100 5 - 3.9-58.9 HD2 PRO 75 - QG ARG 108 far 5 99 5 - 3.7-23.9 HA GLN 71 - QG ARG 108 far 2 95 3 - 4.8-26.4 HA GLN 71 - QG ARG 408 far 2 95 3 - 5.3-45.2 HB3 SER 111 - QG ARG 408 far 0 100 0 - 6.9-54.5 QA GLY 127 - QG ARG 108 far 0 73 0 - 7.4-18.1 HB3 SER 111 - QG ARG 108 far 0 100 0 - 7.7-12.0 HA PRO 112 - QG ARG 108 far 0 96 0 - 8.5-12.6 HB3 SER 79 - QG ARG 108 far 0 100 0 - 8.5-20.6 HA PRO 112 - QG ARG 408 far 0 96 0 - 9.2-51.4 QA GLY 121 - QG ARG 108 far 0 92 0 - 9.8-14.9 Violated in 18 structures by 1.35 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-3.0 3.4=100 HA GLN 107 - QG ARG 108 poor 13 97 25 55 3.6-6.1 3647/2.5=22, 3648/2.5=21...(6) HB2 SER 111 - QG ARG 408 far 0 99 0 - 6.4-54.9 HB2 SER 111 - QG ARG 108 far 0 99 0 - 6.7-11.2 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 31 assignments used, quality = 0.00: QQG VAL 104 - HA GLN 107 poor 16 54 30 - 4.5-6.5 QG2 VAL 77 - HA ARG 408 far 15 100 15 - 4.2-46.7 QG1 VAL 77 - HA ARG 408 far 13 85 15 - 3.7-46.9 QQG VAL 104 - HA ARG 108 poor 11 96 55 20 4.2-6.4 3597/3.8=16, 1235/525=4 QG1 VAL 77 - HA ARG 108 far 6 85 8 - 4.6-25.8 QG2 VAL 77 - HA GLN 407 far 3 61 5 - 3.1-48.5 QD2 LEU 86 - HA ARG 108 far 2 99 3 - 4.7-15.4 QG1 VAL 77 - HA GLN 407 far 2 45 5 - 3.0-48.5 QD1 LEU 122 - HA GLN 107 far 1 51 3 - 5.1-9.4 QD2 LEU 122 - HA GLN 107 far 1 49 3 - 5.1-10.7 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 5.5-13.8 QG2 VAL 77 - HA ARG 108 far 0 100 0 - 6.0-23.7 QG1 VAL 88 - HA ARG 108 far 0 76 0 - 6.9-13.2 QG1 VAL 77 - HA GLN 107 far 0 45 0 - 7.3-28.2 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.4-10.0 QD1 ILE 100 - HA GLN 107 far 0 60 0 - 7.7-12.3 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 7.8-26.4 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 7.9-13.1 QD2 LEU 86 - HA GLN 107 far 0 59 0 - 7.9-18.6 QD1 ILE 100 - HA ARG 108 far 0 100 0 - 8.1-13.0 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 8.2-13.8 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 8.7-12.0 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 8.7-12.1 QG2 VAL 77 - HA GLN 107 far 0 61 0 - 8.9-26.2 QQG VAL 104 - HA ALA 61 far 0 67 0 - 9.0-11.4 QD1 ILE 100 - HA ALA 361 far 0 74 0 - 9.3-26.5 QG1 VAL 88 - HA ARG 408 far 0 76 0 - 9.5-39.6 QD2 LEU 86 - HA ARG 408 far 0 99 0 - 9.8-40.9 QG2 ILE 100 - HA ALA 361 far 0 62 0 - 10.0-28.4 Violated in 18 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 = 0.99: HA ARG 108 + HD2 ARG 108 OK 99 100 100 99 1.8-4.3 1273/1.8=66, 3.0/3644=60...(6) HA GLN 107 - HD2 ARG 108 far 14 97 15 - 4.1-8.1 HB2 SER 111 - HD2 ARG 408 far 0 99 0 - 6.6-74.1 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 7.6-13.4 Violated in 6 structures by 0.09 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 2.0-4.5 1273=100, 3635/1.8=87...(6) HA GLN 107 - HD3 ARG 108 far 12 97 13 - 3.7-8.1 HB2 SER 111 - HD3 ARG 408 far 0 99 0 - 7.1-73.1 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 7.8-12.8 Violated in 4 structures by 0.02 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 12 assignments used, quality = 0.00: HA GLN 105 - HD3 ARG 108 far 13 73 18 - 3.6-9.8 HD2 PRO 75 - HD3 ARG 408 far 5 100 5 - 4.5-69.2 HA GLN 71 - HD3 ARG 408 far 2 85 3 - 5.0-63.0 HD2 PRO 75 - HD3 ARG 108 far 0 100 0 - 5.6-26.9 HB3 SER 79 - HD3 ARG 408 far 0 100 0 - 6.3-78.4 HA GLN 71 - HD3 ARG 108 far 0 85 0 - 6.9-31.1 HB3 SER 111 - HD3 ARG 408 far 0 100 0 - 6.9-73.4 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 8.0-13.5 HB3 SER 79 - HD3 ARG 108 far 0 100 0 - 8.5-24.4 QA GLY 127 - HD3 ARG 108 far 0 57 0 - 9.4-20.3 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 9.5-15.4 HA PRO 112 - HD3 ARG 408 far 0 87 0 - 9.7-70.1 Violated in 18 structures by 2.44 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 12 assignments used, quality = 0.00: HA GLN 105 - HD2 ARG 108 far 11 73 15 - 3.5-9.9 HD2 PRO 75 - HD2 ARG 408 far 2 100 3 - 4.7-69.7 HD2 PRO 75 - HD2 ARG 108 far 2 100 3 - 5.0-26.9 HA GLN 71 - HD2 ARG 108 far 0 85 0 - 5.7-30.6 HB3 SER 79 - HD2 ARG 408 far 0 100 0 - 6.0-77.8 HA GLN 71 - HD2 ARG 408 far 0 85 0 - 6.6-62.4 HB3 SER 111 - HD2 ARG 408 far 0 100 0 - 6.7-72.9 HB3 SER 79 - HD2 ARG 108 far 0 100 0 - 7.6-25.0 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 7.8-13.2 QA GLY 127 - HD2 ARG 108 far 0 57 0 - 8.3-19.5 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 8.7-14.8 HA PRO 112 - HD2 ARG 408 far 0 87 0 - 9.7-69.4 Violated in 20 structures by 2.86 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 14 assignments used, quality = 0.00: QG1 VAL 77 - HD2 ARG 408 poor 17 85 20 - 2.6-48.1 QG2 VAL 77 - HD2 ARG 408 far 12 100 13 - 3.8-47.7 QG1 VAL 77 - HD2 ARG 108 poor 12 85 25 56 2.3-28.2 3640/1.8=56 QG2 VAL 77 - HD2 ARG 108 far 10 100 10 - 3.7-26.1 QD2 LEU 86 - HD2 ARG 108 far 2 99 3 - 3.6-18.1 QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 5.5-8.9 QG1 VAL 88 - HD2 ARG 108 far 0 76 0 - 7.7-15.2 QG1 VAL 88 - HD2 ARG 408 far 0 76 0 - 7.8-40.4 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 8.8-12.7 QG2 ILE 100 - HD2 ARG 108 far 0 90 0 - 9.0-16.6 QD1 ILE 100 - HD2 ARG 108 far 0 100 0 - 9.2-15.5 QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 10.0-14.8 Violated in 17 structures by 1.61 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 15 assignments used, quality = 0.00: QG1 VAL 77 - HD3 ARG 108 poor 18 85 25 86 2.3-28.3 3639/1.8=86 QG1 VAL 77 - HD3 ARG 408 poor 17 85 20 - 2.2-48.0 QG2 VAL 77 - HD3 ARG 408 far 12 100 13 - 3.8-48.1 QG2 VAL 77 - HD3 ARG 108 far 10 100 10 - 4.0-26.2 QQG VAL 104 - HD3 ARG 108 far 5 96 5 - 4.7-9.5 QD2 LEU 86 - HD3 ARG 108 far 2 99 3 - 3.2-18.5 QG1 VAL 88 - HD3 ARG 108 far 0 76 0 - 7.6-16.1 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 7.9-12.7 QD1 ILE 100 - HD3 ARG 108 far 0 100 0 - 8.4-15.6 QG2 ILE 100 - HD3 ARG 108 far 0 90 0 - 8.5-16.9 QG1 VAL 88 - HD3 ARG 408 far 0 76 0 - 8.5-41.0 QD2 LEU 122 - HD3 ARG 108 far 0 90 0 - 9.0-14.5 QD2 LEU 86 - HD3 ARG 408 far 0 99 0 - 9.4-42.4 Violated in 15 structures by 1.28 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.0-3.8 4.0=80, 1.8/3642=74...(6) HD3 ARG 70 - HB3 ARG 408 far 4 89 5 - 2.4-66.3 HD3 ARG 70 - HB3 ARG 108 far 2 89 3 - 5.2-26.4 Violated in 1 structures by 0.01 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: HD2 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.0-4.2 4.0=80, 1.8/3641=74...(6) QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.7-13.7 Violated in 5 structures by 0.07 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 6 assignments used, quality = 0.99: HD3 ARG 108 + HB2 ARG 108 OK 98 100 100 98 2.0-4.2 1.8/3644=67, 4.0=63...(6) HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-2.9 3.0=100 HD3 ARG 70 - HB2 ARG 408 far 4 89 5 - 3.4-66.0 HD3 ARG 108 - HG2 ARG 370 far 0 79 0 - 5.1-67.2 HD3 ARG 70 - HB2 ARG 108 far 0 89 0 - 6.4-26.6 HD3 ARG 108 - HG2 ARG 70 far 0 79 0 - 7.2-27.1 Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.98: HD2 ARG 108 + HB2 ARG 108 OK 98 100 100 98 2.0-3.7 4.0=72, 3635/3.0=52...(6) HD2 ARG 108 - HG2 ARG 370 far 0 79 0 - 6.2-67.0 HD2 ARG 108 - HG2 ARG 70 far 0 79 0 - 6.7-26.6 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 8.4-13.5 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.6-13.9 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 9.4-15.9 Violated in 6 structures by 0.08 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 14 assignments used, quality = 0.00: QG1 VAL 77 - HB3 ARG 408 far 13 85 15 - 1.9-49.2 QG1 VAL 77 - HB3 ARG 108 far 11 85 13 - 4.2-26.0 QG2 VAL 77 - HB3 ARG 408 far 10 100 10 - 1.8-48.8 QD2 LEU 86 - HB3 ARG 108 far 2 99 3 - 3.8-16.3 QG2 VAL 77 - HB3 ARG 108 far 2 100 3 - 5.3-23.9 QQG VAL 104 - HB3 ARG 108 far 0 96 0 - 5.8-7.9 QD1 LEU 122 - HB3 ARG 108 far 0 92 0 - 8.4-11.8 QD2 LEU 86 - HB3 ARG 408 far 0 99 0 - 8.5-42.9 QG1 VAL 88 - HB3 ARG 108 far 0 76 0 - 8.5-13.8 QD2 LEU 122 - HB3 ARG 108 far 0 90 0 - 8.9-13.6 QG1 VAL 88 - HB3 ARG 408 far 0 76 0 - 9.2-41.6 QG2 ILE 100 - HB3 ARG 108 far 0 90 0 - 9.9-15.1 Violated in 18 structures by 1.61 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 28 assignments used, quality = 0.00: QG1 VAL 77 - HB2 ARG 408 far 14 96 15 - 1.7-49.0 QG2 VAL 77 - HB2 ARG 408 far 10 100 10 - 2.5-49.1 ?HB3 LEU 73 - HG2 ARG 70 poor 7 78 28 34 4.3-6.4 1004/3659=34 QG1 VAL 77 - HB2 ARG 108 far 7 96 8 - 3.8-26.9 QG2 VAL 77 - HB2 ARG 108 far 5 100 5 - 4.2-24.9 QD2 LEU 118 - HB2 ARG 108 far 4 73 5 - 4.4-8.0 QD2 LEU 118 - HG2 ARG 70 far 3 51 5 - 3.4-19.8 QG1 VAL 88 - HG2 ARG 70 far 2 66 3 - 4.9-11.6 QD2 LEU 86 - HB2 ARG 108 far 0 100 0 - 5.2-17.4 QG1 VAL 88 - HG2 ARG 370 far 0 66 0 - 5.4-30.4 QD2 LEU 118 - HG2 ARG 370 far 0 51 0 - 5.4-37.4 QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.6-7.7 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 6.6-11.4 QQG VAL 104 - HG2 ARG 70 far 0 61 0 - 7.1-17.1 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 7.6-12.1 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 7.7-13.2 QQG VAL 104 - HG2 ARG 370 far 0 61 0 - 7.9-19.1 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 8.1-11.9 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 8.6-13.7 QD2 LEU 86 - HG2 ARG 370 far 0 79 0 - 8.6-32.1 QD2 LEU 118 - HB2 ARG 408 far 0 73 0 - 8.7-48.9 QG1 VAL 88 - HB2 ARG 408 far 0 90 0 - 8.8-42.0 QG1 VAL 88 - HB2 ARG 108 far 0 90 0 - 9.3-13.6 QD1 ILE 100 - HB2 ARG 108 far 0 97 0 - 9.5-14.5 QG2 ILE 100 - HB2 ARG 108 far 0 98 0 - 9.8-15.4 QD2 LEU 86 - HB2 ARG 408 far 0 100 0 - 9.9-43.3 Violated in 17 structures by 0.79 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 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 OK 66 97 98 70 4.0-5.7 3648/1.8=29, 1275=24...(7) HB2 SER 111 - HB3 ARG 408 far 0 99 0 - 6.6-74.6 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 7.8-11.9 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 58 97 93 65 3.9-5.8 3647/1.8=30, ~468=16...(7) HA ARG 108 - HG2 ARG 370 far 2 79 3 - 5.5-66.0 HB2 SER 111 - HG2 ARG 70 far 2 77 3 - 5.5-16.1 HA ARG 108 - HG2 ARG 70 far 0 79 0 - 5.8-23.9 HB2 SER 111 - HB2 ARG 408 far 0 99 0 - 6.3-74.3 HA GLN 107 - HG2 ARG 370 far 0 73 0 - 6.7-68.0 HA GLN 107 - HG2 ARG 70 far 0 73 0 - 6.7-27.7 HB2 SER 111 - HG2 ARG 370 far 0 77 0 - 8.4-60.6 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 8.9-12.3 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 5 assignments used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.1-4.3 4.5=100 H ARG 78 - QG ARG 408 poor 18 90 20 - 4.2-56.1 H ARG 78 - QG ARG 108 far 7 90 8 - 4.8-25.1 H LEU 73 - QG ARG 408 far 6 85 8 - 6.2-47.5 H LEU 73 - QG ARG 108 far 4 85 5 - 5.7-23.5 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 2 assignments used, quality = 0.00: H ARG 74 - QG ARG 408 far 10 100 10 - 3.8-49.8 H ARG 74 - QG ARG 108 far 5 100 5 - 5.0-23.0 Violated in 19 structures by 11.03 A. Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 - HD3 ARG 408 far 7 99 8 - 4.0-67.4 H ARG 74 - HD3 ARG 108 far 0 99 0 - 6.1-27.2 Violated in 19 structures by 11.89 A. Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 4 assignments used, quality = 0.00: H LEU 73 - HD3 ARG 408 far 2 99 3 - 6.4-65.6 H LEU 73 - HD3 ARG 108 far 0 99 0 - 6.9-27.9 H ARG 70 - HD3 ARG 408 far 0 76 0 - 8.2-65.2 H VAL 104 - HD3 ARG 108 far 0 85 0 - 8.3-14.3 Violated in 20 structures by 5.71 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 2 assignments used, quality = 0.00: HZ2 TRP 72 - HD3 ARG 408 far 0 87 0 - 9.0-67.1 H ARG 103 - HD3 ARG 108 far 0 68 0 - 9.6-15.8 Violated in 20 structures by 7.85 A. Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 - HD2 ARG 408 far 2 100 3 - 5.7-67.6 H ARG 74 - HD2 ARG 108 far 0 100 0 - 5.7-27.2 Violated in 20 structures by 12.18 A. Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 5 assignments used, quality = 0.00: H LEU 73 - HD2 ARG 108 far 0 99 0 - 6.5-27.6 H LEU 73 - HD2 ARG 408 far 0 99 0 - 7.9-65.1 H VAL 104 - HD2 ARG 108 far 0 85 0 - 8.5-14.2 H ARG 70 - HD2 ARG 408 far 0 76 0 - 9.8-64.6 H ARG 70 - HD2 ARG 108 far 0 76 0 - 9.9-25.4 Violated in 20 structures by 6.08 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 4 assignments used, quality = 0.00: H TRP 72 - HD2 ARG 108 far 0 83 0 - 8.2-28.5 H TRP 72 - HD2 ARG 408 far 0 83 0 - 9.0-63.1 H ARG 103 - HD2 ARG 108 far 0 98 0 - 9.4-16.1 HZ2 TRP 72 - HD2 ARG 408 far 0 100 0 - 9.4-66.5 Violated in 20 structures by 8.09 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 - HB3 ARG 408 far 5 100 5 - 3.7-68.8 H ARG 74 - HB3 ARG 108 far 5 100 5 - 4.6-25.5 Violated in 18 structures by 12.94 A. Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.75: H ARG 74 + HG2 ARG 70 OK 75 79 95 100 2.1-6.2 997/1.8=78, 314/4.1=61...(9) H ARG 74 - HB2 ARG 108 far 5 100 5 - 4.7-26.0 H ARG 74 - HB2 ARG 408 far 5 100 5 - 5.2-68.6 Violated in 9 structures by 0.22 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: H ARG 74 - HA ARG 408 far 0 97 0 - 5.8-66.0 H ARG 74 - HA ARG 108 far 0 97 0 - 7.4-23.9 H ARG 74 - HA GLN 407 far 0 56 0 - 9.1-67.9 H ARG 74 - HA GLN 107 far 0 56 0 - 9.2-27.7 Violated in 20 structures by 12.41 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 8 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.1-3.5 3.6=100 H ARG 78 - HA ARG 408 far 2 99 3 - 5.6-73.6 H ARG 78 - HA ARG 108 far 0 99 0 - 7.2-26.6 H LEU 84 - HA ARG 408 far 0 60 0 - 8.0-69.5 H LEU 73 - HA ARG 408 far 0 65 0 - 8.2-64.0 H ARG 78 - HA GLN 407 far 0 58 0 - 8.5-75.8 H LEU 73 - HA ARG 108 far 0 65 0 - 8.9-24.4 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.9 3.0=100 H VAL 77 - HA ARG 408 far 5 96 5 - 4.3-73.4 H VAL 77 - HA ARG 108 far 5 96 5 - 4.9-27.3 H VAL 77 - HA GLN 407 far 0 54 0 - 6.9-75.5 H VAL 77 - HA GLN 107 far 0 54 0 - 9.0-30.6 H GLY 94 - HA ALA 61 far 0 59 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 1.9-3.7 71=100, 266/2.1=90...(7) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 5 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 70 74 100 96 3.4-4.4 908/2349=52, 909/2330=51...(9) H LEU 93 - HA ALA 61 far 0 70 0 - 8.5-16.9 H LEU 93 - HA ARG 108 far 0 97 0 - 8.7-13.1 H LEU 93 - HA ALA 361 far 0 70 0 - 9.4-50.7 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.63: H LEU 65 + HA ALA 61 OK 63 63 100 99 3.8-5.4 207=84, 931/2330=57...(8) H CYS 69 - HA ALA 61 far 0 46 0 - 9.1-11.4 Violated in 4 structures by 0.08 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 6 assignments used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HB2 SER 79 - HD3 PRO 409 far 2 85 3 - 6.2-74.3 HA PRO 126 - HD3 PRO 109 far 0 65 0 - 8.3-20.1 HA SER 79 - HD3 PRO 409 far 0 85 0 - 9.0-74.0 HA SER 79 - HD3 PRO 109 far 0 85 0 - 9.1-24.1 HA PRO 109 - HD3 PRO 409 far 0 100 0 - 9.5-74.8 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 6 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 HA SER 79 - HD2 PRO 109 far 0 71 0 - 7.3-23.1 HB2 SER 79 - HD2 PRO 409 far 0 71 0 - 7.4-74.0 HA SER 79 - HD2 PRO 409 far 0 71 0 - 9.2-73.7 HA PRO 109 - HD2 PRO 409 far 0 99 0 - 9.5-74.5 HB2 SER 79 - HD2 PRO 109 far 0 71 0 - 9.7-20.9 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 2 out of 15 assignments used, quality = 0.99: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-3.0 2.3=100 HB2 ARG 108 + HD3 PRO 109 OK 85 100 100 85 3.6-5.1 4.6=56, 3669/1.8=37...(5) QD LYS 80 - HD3 PRO 109 far 2 81 3 - 5.1-20.7 HG2 ARG 70 - HD3 PRO 109 far 0 87 0 - 6.2-22.9 HG2 ARG 70 - HD3 PRO 409 far 0 87 0 - 6.4-64.0 QE MET 83 - HD3 PRO 409 far 0 97 0 - 6.7-39.2 QD LYS 80 - HD3 PRO 409 far 0 81 0 - 6.8-52.4 HB2 LEU 86 - HD3 PRO 109 far 0 100 0 - 7.2-18.0 HG2 ARG 78 - HD3 PRO 409 far 0 99 0 - 7.4-72.1 QB LEU 84 - HD3 PRO 409 far 0 99 0 - 8.2-49.0 QE MET 83 - HD3 PRO 109 far 0 97 0 - 8.2-18.3 QB LEU 84 - HD3 PRO 109 far 0 99 0 - 8.8-15.4 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 9.7-12.6 HG2 ARG 78 - HD3 PRO 109 far 0 99 0 - 9.8-26.9 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 2 out of 17 assignments used, quality = 0.97: HB2 ARG 108 + HD2 PRO 109 OK 83 99 100 83 4.2-4.9 4.6=53, 3.9/3706=36...(5) HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-2.7 2.3=100 QD LYS 80 - HD2 PRO 109 far 9 63 15 - 3.6-20.0 QD LYS 80 - HD2 PRO 409 far 0 63 0 - 5.6-52.2 HG2 ARG 78 - HD2 PRO 409 far 0 100 0 - 5.7-71.9 HB3 ARG 74 - HD2 PRO 109 far 0 63 0 - 6.3-26.3 HB3 ARG 74 - HD2 PRO 409 far 0 63 0 - 6.4-64.0 HG2 ARG 70 - HD2 PRO 409 far 0 71 0 - 6.7-64.1 HG2 ARG 70 - HD2 PRO 109 far 0 71 0 - 6.9-22.4 QE MET 83 - HD2 PRO 109 far 0 100 0 - 7.2-17.6 QB LEU 84 - HD2 PRO 409 far 0 93 0 - 7.6-48.7 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 7.9-12.7 QE MET 83 - HD2 PRO 409 far 0 100 0 - 8.1-39.4 QB LEU 84 - HD2 PRO 109 far 0 93 0 - 8.6-15.1 HB2 LEU 86 - HD2 PRO 109 far 0 100 0 - 8.7-16.9 HG2 ARG 78 - HD2 PRO 109 far 0 100 0 - 9.0-26.2 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 3 out of 12 assignments used, quality = 0.99: QD2 LEU 118 + HD3 PRO 109 OK 92 100 93 99 2.6-6.5 3939/1.8=57, ~3940=46...(20) QD1 LEU 118 + HD3 PRO 109 OK 82 83 100 99 1.7-5.0 3940/1.8=62, ~3939=38...(20) QD1 LEU 93 + HD3 PRO 109 OK 58 76 85 91 3.5-5.6 3275=51, 2.1/3276=42...(8) QD2 LEU 86 - HD3 PRO 109 far 2 78 3 - 4.4-15.2 QG1 VAL 77 - HD3 PRO 409 far 0 98 0 - 5.4-45.3 QG2 VAL 77 - HD3 PRO 409 far 0 68 0 - 5.4-45.3 QG1 VAL 77 - HD3 PRO 109 far 0 98 0 - 6.0-25.3 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 6.2-11.9 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 6.5-12.6 QG2 VAL 77 - HD3 PRO 109 far 0 68 0 - 8.3-23.3 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.2-11.6 Violated in 1 structures by 0.01 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.4-4.3 1686/1.8=90, 3686/3.0=83...(20) HG LEU 62 - HD3 PRO 109 far 0 87 0 - 9.0-15.5 Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 3 out of 13 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 118 + HD3 PRO 109 OK 73 96 83 92 4.2-9.1 ~3940=36, ~3939=32...(15) QB GLU 114 + HD3 PRO 109 OK 64 100 75 86 4.9-6.6 3856/3.6=45, 477/3.0=33...(7) QB GLN 105 - HD3 PRO 109 lone 5 93 25 20 4.5-7.4 4.8/3597=12, 1216/516=8 QB PRO 75 - HD3 PRO 409 far 2 83 3 - 5.3-50.9 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 5.5-12.7 QB GLU 114 - HD3 PRO 409 far 0 100 0 - 7.0-54.5 QB PRO 75 - HD3 PRO 109 far 0 83 0 - 7.0-24.2 QB GLU 67 - HD3 PRO 109 far 0 95 0 - 7.9-19.3 QB GLU 85 - HD3 PRO 409 far 0 93 0 - 8.7-52.5 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 8.8-12.0 QB GLU 67 - HD3 PRO 409 far 0 95 0 - 9.3-43.1 QB GLN 59 - HD3 PRO 109 far 0 100 0 - 9.6-14.1 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 5 assignments used, quality = 0.00: HA ARG 74 - HD3 PRO 409 far 0 99 0 - 6.1-65.2 HA ARG 74 - HD3 PRO 109 far 0 99 0 - 7.1-24.2 HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 7.9-10.8 HA ALA 102 - HD3 PRO 109 far 0 99 0 - 8.3-11.0 HD2 PRO 112 - HD3 PRO 409 far 0 99 0 - 9.0-68.5 Violated in 20 structures by 4.63 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.3-5.0 1686=93, 3686/3.0=84...(17) HG LEU 62 - HD2 PRO 109 far 0 87 0 - 9.1-16.7 Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 3 out of 14 assignments used, quality = 0.98: QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 1.8-4.1 3940=63, 2.1/3939=41...(18) QD2 LEU 118 + HD2 PRO 109 OK 79 100 80 99 2.9-5.6 2.1/3940=53, 3939=47...(18) QD1 LEU 93 + HD2 PRO 109 OK 53 76 80 88 2.9-5.5 3275/1.8=48, ~3276=40...(7) QG1 VAL 77 - HD2 PRO 409 far 7 98 8 - 4.5-45.3 QG2 VAL 77 - HD2 PRO 409 far 0 68 0 - 5.4-45.2 QG1 VAL 77 - HD2 PRO 109 far 0 98 0 - 5.4-24.9 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 5.7-12.1 QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 5.8-14.3 QG2 VAL 77 - HD2 PRO 109 far 0 68 0 - 7.4-22.8 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 7.4-12.7 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.7-12.7 QD2 LEU 118 - HD2 PRO 409 far 0 100 0 - 9.9-45.0 QG1 VAL 88 - HD2 PRO 409 far 0 100 0 - 10.0-38.1 Violated in 0 structures by 0.00 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 11 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 - HD2 PRO 109 far 5 100 5 - 4.9-7.0 HB2 LEU 118 - HD2 PRO 109 far 5 96 5 - 4.9-7.6 QB PRO 75 - HD2 PRO 409 far 4 83 5 - 3.7-50.7 QB GLN 105 - HD2 PRO 109 lone 1 93 23 6 4.2-7.4 ~516=5, 3672/1.8=1 QB GLU 85 - HD2 PRO 109 far 0 93 0 - 5.7-11.8 QB PRO 75 - HD2 PRO 109 far 0 83 0 - 6.5-23.3 QB GLU 114 - HD2 PRO 409 far 0 100 0 - 7.1-54.4 QB GLU 85 - HD2 PRO 409 far 0 93 0 - 8.4-52.4 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 8.8-12.3 QB GLU 67 - HD2 PRO 109 far 0 95 0 - 9.3-19.5 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 70 - HD2 PRO 409 far 0 85 0 - 8.1-63.4 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 2 assignments used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HA MET 83 - HD3 PRO 109 far 0 100 0 - 9.9-20.6 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 5 assignments used, quality = 0.00: HA ARG 74 - HD2 PRO 409 far 0 99 0 - 5.3-65.3 HA ARG 74 - HD2 PRO 109 far 0 99 0 - 7.0-23.9 HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 7.9-10.7 HA ALA 102 - HD2 PRO 109 far 0 99 0 - 8.6-11.4 HD2 PRO 112 - HD2 PRO 409 far 0 99 0 - 9.0-68.6 Violated in 20 structures by 4.68 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 12 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 + HG3 PRO 109 OK 62 100 75 83 3.7-6.5 477/2.3=31, 3856/3.8=29...(10) QB GLN 105 - HG3 PRO 109 far 12 93 13 - 3.0-8.5 HB2 LEU 118 - HG3 PRO 109 far 7 96 8 - 4.6-7.3 QB PRO 75 - HG3 PRO 409 far 0 83 0 - 5.1-49.1 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 6.5-11.6 QB GLU 114 - HG3 PRO 409 far 0 100 0 - 6.7-52.7 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.4-10.4 QB PRO 75 - HG3 PRO 109 far 0 83 0 - 7.5-22.5 QB GLU 85 - HG3 PRO 409 far 0 93 0 - 8.0-50.8 QB GLU 67 - HG3 PRO 109 far 0 95 0 - 9.2-17.6 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 3 out of 14 assignments used, quality = 0.99: QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 98 1.8-3.4 3940/2.3=50, 3689/2.3=33...(20) QD2 LEU 118 + HG3 PRO 109 OK 81 100 83 98 3.3-5.6 3939/2.3=46, 3689/2.3=42...(20) QD1 LEU 93 + HG3 PRO 109 OK 70 76 100 92 2.6-4.0 3270=53, 2.1/3266=43...(9) QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 5.4-10.7 QG2 VAL 77 - HG3 PRO 409 far 0 68 0 - 6.1-43.6 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 6.1-13.6 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 6.3-11.7 QG1 VAL 77 - HG3 PRO 409 far 0 98 0 - 6.4-43.7 QG1 VAL 77 - HG3 PRO 109 far 0 98 0 - 6.4-24.0 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.1-10.6 QG2 VAL 77 - HG3 PRO 109 far 0 68 0 - 8.9-21.9 QD2 LEU 118 - HG3 PRO 409 far 0 100 0 - 9.6-43.7 QG1 VAL 88 - HG3 PRO 409 far 0 100 0 - 9.9-36.7 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 HB2 SER 79 - HG3 PRO 409 far 0 71 0 - 8.4-72.3 HA PRO 109 - HG3 PRO 409 far 0 99 0 - 8.5-72.9 HA SER 79 - HG3 PRO 109 far 0 71 0 - 9.0-22.9 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HA ARG 70 - HG3 PRO 409 far 0 85 0 - 9.7-61.6 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 16 assignments used, quality = 0.99: QD2 LEU 118 + HB3 PRO 109 OK 96 97 100 99 1.7-4.7 3689/1.8=50, 3939/3.0=43...(20) QD1 LEU 118 + HB3 PRO 109 OK 64 65 100 98 1.6-3.7 3689/1.8=40, 3940/3.0=36...(18) QG1 VAL 77 - HB3 PRO 109 far 0 100 0 - 5.5-23.0 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 5.8-11.9 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 6.5-9.1 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 6.9-14.1 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 7.0-10.9 QG2 VAL 77 - HB3 PRO 409 far 0 85 0 - 7.6-44.7 QG1 VAL 77 - HB3 PRO 409 far 0 100 0 - 7.6-44.7 QG1 VAL 88 - HB3 PRO 409 far 0 100 0 - 7.7-38.0 QG2 VAL 77 - HB3 PRO 109 far 0 85 0 - 8.1-21.0 QD2 LEU 118 - HB3 PRO 409 far 0 97 0 - 8.4-44.9 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 9.2-11.4 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 9.7-43.4 QD2 LEU 86 - HB3 PRO 409 far 0 92 0 - 9.9-39.1 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 1.9-3.1 1284/1283=66...(16) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 6.8-14.0 QB ALA 115 - HB3 PRO 409 far 0 99 0 - 10.0-40.4 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 6 assignments used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 109 - HB3 PRO 409 far 0 100 0 - 7.5-74.2 HB2 SER 79 - HB3 PRO 409 far 0 85 0 - 7.5-73.6 HA PRO 126 - HB3 PRO 109 far 0 65 0 - 9.3-20.4 HA SER 79 - HB3 PRO 409 far 0 85 0 - 9.9-73.3 HA SER 79 - HB3 PRO 109 far 0 85 0 - 10.0-20.7 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 5 assignments used, quality = 0.00: HD3 PRO 75 - HB3 PRO 409 far 3 65 5 - 5.5-65.3 HD2 ARG 70 - HB3 PRO 409 far 0 76 0 - 7.1-61.6 HD3 PRO 75 - HB3 PRO 109 far 0 65 0 - 7.9-22.1 QD ARG 74 - HB3 PRO 109 far 0 97 0 - 9.5-23.3 HD2 ARG 70 - HB3 PRO 109 far 0 76 0 - 9.8-21.9 Violated in 20 structures by 9.50 A. Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 19 assignments used, quality = 0.88: QD2 LEU 118 + HB2 PRO 109 OK 73 97 83 90 3.0-5.8 3685/1.8=28, 3939/3.0=26...(19) QD1 LEU 118 + HB2 PRO 109 OK 57 65 100 87 1.7-3.5 3940/3.0=23, 3924/2.3=22...(18) QG1 VAL 77 - HB2 PRO 109 far 0 100 0 - 4.8-23.3 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 4.9-15.0 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 5.4-9.5 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 5.8-15.4 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.6-14.1 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 6.7-12.4 QG1 VAL 77 - HB2 PRO 409 far 0 100 0 - 7.2-44.4 QG2 VAL 77 - HB2 PRO 109 far 0 85 0 - 7.4-21.3 QD2 LEU 86 - HB2 PRO 109 far 0 92 0 - 7.4-13.7 QG2 VAL 77 - HB2 PRO 409 far 0 85 0 - 7.5-44.3 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 7.6-14.9 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 7.9-11.8 QD2 LEU 118 - HB2 PRO 409 far 0 97 0 - 8.1-44.4 QG1 VAL 88 - HB2 PRO 409 far 0 100 0 - 8.5-37.4 QD1 LEU 118 - HB2 PRO 409 far 0 65 0 - 9.0-43.1 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 9.1-11.5 Violated in 15 structures by 0.12 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 12 assignments used, quality = 0.00: QE MET 83 - HB2 PRO 109 far 0 90 0 - 6.2-16.9 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.3-7.8 HB ILE 100 - HB3 PRO 126 far 0 66 0 - 6.7-16.0 HG LEU 84 - HB2 PRO 409 far 0 60 0 - 6.9-66.3 HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 7.6-10.7 HG2 ARG 78 - HB2 PRO 409 far 0 81 0 - 7.7-70.8 HG LEU 84 - HB2 PRO 109 far 0 60 0 - 8.0-15.6 HB2 ARG 108 - HB2 PRO 409 far 0 68 0 - 8.2-76.6 QE MET 83 - HB2 PRO 409 far 0 90 0 - 8.5-38.3 HB3 ARG 74 - HB2 PRO 109 far 0 99 0 - 8.7-24.2 HB3 ARG 74 - HB2 PRO 409 far 0 99 0 - 9.3-62.8 HB2 ARG 108 - HB3 PRO 126 far 0 64 0 - 9.6-23.4 Violated in 20 structures by 3.34 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.38: HA LEU 118 + HB3 PRO 109 OK 38 68 85 66 5.3-8.7 4.1/3685=44, 4.1/3685=29 HA GLU 76 - HB3 PRO 109 far 3 65 5 - 5.4-25.3 HA GLU 76 - HB3 PRO 409 far 0 65 0 - 7.7-70.0 HA LEU 86 - HB3 PRO 109 far 0 73 0 - 7.9-14.0 HA ARG 103 - HB3 PRO 109 far 0 90 0 - 8.6-11.9 Violated in 20 structures by 1.34 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 8 assignments used, quality = 0.00: HA ARG 103 - HB3 PRO 126 far 14 94 15 - 4.2-19.4 HA LEU 118 - HB3 PRO 126 far 0 78 0 - 5.3-15.2 HA GLU 76 - HB2 PRO 109 far 0 81 0 - 6.4-24.2 HA LEU 118 - HB2 PRO 109 far 0 83 0 - 6.6-8.1 HA GLU 76 - HB2 PRO 409 far 0 81 0 - 7.9-69.6 HA LEU 86 - HB2 PRO 109 far 0 87 0 - 8.4-14.4 HA GLU 99 - HB3 PRO 126 far 0 76 0 - 8.8-19.5 HA ARG 103 - HB2 PRO 109 far 0 97 0 - 9.3-13.3 Violated in 20 structures by 2.54 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.96: H GLY 110 + HA PRO 109 OK 96 97 100 100 2.2-3.6 560=93, 1255/2.3=43...(14) H GLU 113 - HA PRO 109 far 0 100 0 - 5.9-8.6 H GLY 110 - HA PRO 409 far 0 97 0 - 7.3-74.4 H GLU 113 - HA PRO 409 far 0 100 0 - 8.5-69.6 Violated in 20 structures by 0.20 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.6-4.3 4.3=100 H GLU 113 - HB3 PRO 109 far 10 98 10 - 5.8-7.5 H GLY 110 - HB3 PRO 409 far 0 85 0 - 8.3-72.4 H VAL 88 - HB3 PRO 109 far 0 78 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.99: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 1.8-4.4 4.3=100 H GLU 113 + HB2 PRO 109 OK 63 100 85 74 5.3-7.7 543/3704=59...(3) H GLY 110 - HB2 PRO 409 far 0 97 0 - 7.0-71.7 H GLU 113 - HB2 PRO 409 far 0 100 0 - 9.7-67.1 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 5 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.4-5.6 3704/2.3=88, 3703/2.3=80...(22) H VAL 104 - HG3 PRO 109 far 2 100 3 - 6.3-9.1 H GLY 121 - HG3 PRO 109 far 0 100 0 - 8.8-11.2 H GLY 128 - HG3 PRO 109 far 0 60 0 - 8.9-22.0 H ALA 115 - HG3 PRO 409 far 0 78 0 - 9.9-68.3 Violated in 3 structures by 0.09 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 6 assignments used, quality = 0.00: H VAL 104 - HG3 PRO 97 far 2 95 3 - 5.9-8.6 H VAL 104 - HG2 PRO 109 far 0 97 0 - 7.1-10.0 H ARG 124 - HG3 PRO 97 far 0 69 0 - 7.7-11.2 H GLY 121 - HG3 PRO 97 far 0 95 0 - 8.5-10.6 H GLY 121 - HG2 PRO 109 far 0 97 0 - 8.9-12.3 H VAL 104 - HG3 PRO 98 far 0 93 0 - 9.3-11.3 Violated in 20 structures by 1.91 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.4-4.3 1261=100, 553/2.3=92...(14) H GLN 107 + HB3 PRO 109 OK 51 100 55 92 5.3-7.5 529/3.0=78, ~3616=35...(5) HE21 GLN 107 - HB3 PRO 109 far 7 65 10 - 3.3-8.9 H SER 111 - HB3 PRO 409 far 0 100 0 - 8.0-71.0 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.5-3.7 3704/1.8=91, 1283=89...(18) H VAL 104 - HB3 PRO 109 far 0 99 0 - 6.3-9.6 H GLY 128 - HB3 PRO 109 far 0 83 0 - 6.7-19.2 H GLY 121 - HB3 PRO 109 far 0 99 0 - 8.1-11.0 H ARG 70 - HB3 PRO 409 far 0 100 0 - 9.7-61.2 H ALA 115 - HB3 PRO 409 far 0 95 0 - 9.8-69.6 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 6 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 2.2-4.2 1261/1.8=97, 553/2.3=92...(13) HE21 GLN 107 - HB3 PRO 126 poor 20 61 33 - 2.2-17.4 H GLN 107 - HB2 PRO 109 far 15 100 15 - 4.9-8.2 H GLN 107 - HB3 PRO 126 far 15 98 15 - 4.7-20.6 HE21 GLN 107 - HB2 PRO 109 far 5 65 8 - 4.4-10.4 H SER 111 - HB2 PRO 409 far 0 100 0 - 6.8-70.3 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.5-3.7 3704/1.8=91, 1283=89...(18) H VAL 104 - HB3 PRO 109 far 0 99 0 - 6.3-9.6 H GLY 128 - HB3 PRO 109 far 0 83 0 - 6.7-19.2 H GLY 121 - HB3 PRO 109 far 0 99 0 - 8.1-11.0 H ARG 70 - HB3 PRO 409 far 0 100 0 - 9.7-61.2 H ALA 115 - HB3 PRO 409 far 0 95 0 - 9.8-69.6 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 9 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.3-3.6 1283/1.8=74, 573/2.3=46...(20) H GLY 128 - HB3 PRO 126 lone 2 78 30 9 2.4-7.9 3152/1.8=8 H VAL 104 - HB3 PRO 126 far 0 97 0 - 5.8-18.2 H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.1-10.9 H GLY 121 - HB3 PRO 126 far 0 97 0 - 7.3-14.1 H GLY 128 - HB2 PRO 109 far 0 83 0 - 8.2-20.8 H GLY 121 - HB2 PRO 109 far 0 99 0 - 9.0-10.4 H ALA 115 - HB2 PRO 409 far 0 95 0 - 9.1-69.2 H ARG 70 - HB2 PRO 409 far 0 100 0 - 9.8-60.8 Violated in 0 structures by 0.00 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.99: H ARG 108 + HD2 PRO 109 OK 99 100 100 99 2.6-4.4 4.8=84, 3709/1.8=72...(10) H ARG 78 - HD2 PRO 409 far 0 98 0 - 6.8-71.8 H LEU 84 - HD2 PRO 409 far 0 57 0 - 8.2-67.6 H ARG 78 - HD2 PRO 109 far 0 98 0 - 8.2-25.7 H LEU 73 - HD2 PRO 409 far 0 68 0 - 9.8-62.2 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 3.8-5.4 529/1.8=98, 491/3706=78...(7) H SER 111 + HD2 PRO 109 OK 95 95 100 100 3.9-6.0 1261/3.0=88, 1262/2.3=88...(10) HE21 GLN 107 - HD2 PRO 109 far 15 85 18 - 4.4-8.5 H SER 111 - HD2 PRO 409 far 0 95 0 - 8.5-71.1 Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 4 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 2.6-5.5 529=97, 491/4.8=74...(10) H SER 111 + HD3 PRO 109 OK 95 95 100 100 3.7-6.3 1261/3.0=88, 1262/2.3=88...(12) HE21 GLN 107 + HD3 PRO 109 OK 61 85 90 79 3.4-6.9 4.0/3616=51, 6.9/529=40...(5) H SER 111 - HD3 PRO 409 far 0 95 0 - 8.4-71.4 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 4 assignments used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.2-4.6 4.8=100 H ARG 78 - HD3 PRO 409 far 0 98 0 - 8.4-72.0 H LEU 84 - HD3 PRO 409 far 0 57 0 - 9.3-67.5 H ARG 78 - HD3 PRO 109 far 0 98 0 - 9.5-26.4 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.98: HA PRO 109 + HA2 GLY 110 OK 98 100 100 98 4.4-4.6 3693/2.9=78, 553/3.5=54...(8) HA PRO 109 - HA2 GLY 410 far 5 100 5 - 5.2-76.1 HB2 SER 79 - HA2 GLY 410 far 5 95 5 - 3.9-75.4 HA SER 79 - HA2 GLY 410 far 0 95 0 - 5.8-75.1 HA SER 79 - HA2 GLY 110 far 0 95 0 - 5.8-17.8 HB2 SER 79 - HA2 GLY 110 far 0 95 0 - 7.8-15.8 Violated in 20 structures by 0.39 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 3 out of 13 assignments used, quality = 1.00: HG2 PRO 109 + HA2 GLY 110 OK 95 98 98 100 4.5-6.5 3.8/3711=76, 2.3/3714=72...(9) QB GLU 114 + HA2 GLY 110 OK 88 89 100 99 3.2-5.0 3857/3.5=78...(11) QB GLU 85 + HA2 GLY 110 OK 54 68 90 89 4.4-7.2 3041/3.5=54, 3043/2.9=54...(6) QB PRO 75 - HA2 GLY 110 poor 20 99 20 - 3.2-20.3 QB GLU 114 - HA2 GLY 410 far 9 89 10 - 2.9-55.6 QB GLU 85 - HA2 GLY 410 far 7 68 10 - 5.7-53.8 QB PRO 75 - HA2 GLY 410 far 5 99 5 - 2.8-52.0 HG2 PRO 109 - HA2 GLY 410 far 0 98 0 - 6.9-73.0 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 7.7-12.3 HB2 PRO 112 - HA2 GLY 410 far 0 100 0 - 7.9-66.9 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 8.4-11.1 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.2-10.0 QB GLU 67 - HA2 GLY 410 far 0 71 0 - 9.6-44.0 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 7 assignments used, quality = 0.75: QD1 LEU 89 + HA2 GLY 110 OK 75 93 83 98 3.2-6.9 3715/1.8=77, 1264/3.5=72...(5) ?HB3 LEU 73 - HA2 GLY 410 far 5 98 5 - 5.3-65.9 QD1 LEU 89 - HA2 GLY 410 far 5 93 5 - 4.6-44.1 QD2 LEU 93 - HA2 GLY 110 far 2 100 3 - 6.1-10.8 HG LEU 73 - HA2 GLY 410 far 0 97 0 - 7.8-64.9 QD2 LEU 93 - HA2 GLY 410 far 0 100 0 - 7.9-41.4 Violated in 11 structures by 0.50 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.2-6.0 2.3/3711=96, 1261/3.5=87...(10) HB2 LYS 80 - HA2 GLY 110 far 13 87 15 - 3.7-16.5 HB2 LYS 80 - HA2 GLY 410 far 9 87 10 - 3.4-71.6 HB3 PRO 109 - HA2 GLY 410 far 5 100 5 - 6.0-73.9 HB3 GLU 113 - HA2 GLY 410 far 3 65 5 - 6.4-71.0 HB3 GLU 113 - HA2 GLY 110 far 2 65 3 - 6.1-9.6 HB3 PRO 112 - HA2 GLY 410 far 0 89 0 - 8.0-66.7 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 9.0-9.6 Violated in 17 structures by 0.24 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.87: QD1 LEU 89 + HA3 GLY 110 OK 87 93 95 98 1.9-6.2 3713/1.8=81, 1264/3.5=74...(5) QD1 LEU 89 - HA3 GLY 410 far 5 93 5 - 5.2-43.4 QD2 LEU 93 - HA3 GLY 110 far 2 100 3 - 5.2-10.5 HG LEU 73 - HA3 GLY 410 far 0 97 0 - 8.0-64.5 QD2 LEU 93 - HA3 GLY 410 far 0 100 0 - 8.7-40.9 Violated in 4 structures by 0.19 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 2.9-3.4 3.5=100 H SER 111 - HA2 GLY 410 far 5 99 5 - 2.8-72.7 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.0-10.7 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 2.3-3.0 2.9=100 H GLY 110 - HA2 GLY 410 far 5 100 5 - 4.8-74.1 H GLU 113 - HA2 GLY 410 far 0 99 0 - 5.4-69.4 H GLU 113 - HA2 GLY 110 far 0 99 0 - 5.4-8.2 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.8-3.5 3.5=100 H SER 111 - HA3 GLY 410 far 5 99 5 - 4.1-72.1 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.9-10.1 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 6 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.5 2.9=100 H GLU 113 - HA3 GLY 410 far 0 100 0 - 5.2-68.5 H GLU 113 - HA3 GLY 110 far 0 100 0 - 6.1-8.7 H GLY 110 - HA3 GLY 410 far 0 96 0 - 6.4-73.6 H VAL 88 - HA3 GLY 110 far 0 60 0 - 8.6-11.4 H VAL 88 - HA3 GLY 410 far 0 60 0 - 9.0-65.4 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 411 far 3 60 5 - 3.3-70.6 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 5.0-6.0 HB2 SER 111 - HB3 SER 411 far 0 100 0 - 5.4-66.8 HA ARG 108 - HB3 SER 411 far 0 99 0 - 7.6-72.0 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.40: HA2 GLY 110 + HB3 SER 111 OK 40 76 63 85 4.3-5.4 3728/1.8=40, 3.5/557=29...(10) HA2 GLY 110 - HB3 SER 411 far 8 76 10 - 3.7-71.5 HA GLU 81 - HB3 SER 111 lone 0 98 23 0 3.8-14.0 HA GLU 81 - HB3 SER 411 far 0 98 0 - 6.0-66.7 QA GLY 128 - HB3 SER 111 far 0 100 0 - 9.6-22.3 QA GLY 128 - HB3 SER 411 far 0 100 0 - 9.9-40.5 Violated in 20 structures by 1.39 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 2.3-3.0 3.0=100 HA SER 111 - HB3 SER 411 far 0 100 0 - 6.0-66.6 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.5-4.0 4.1=100 H SER 111 - HB3 SER 411 far 5 100 5 - 6.0-68.3 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 2 out of 6 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 2.1-4.3 550/1.8=93, 545/3.0=66...(11) H GLY 110 + HB3 SER 111 OK 83 96 88 99 5.0-6.5 2.9/3722=79, 537/4.1=70...(11) H GLY 110 - HB3 SER 411 far 5 96 5 - 5.6-69.7 H VAL 88 - HB3 SER 111 far 2 60 3 - 6.1-10.7 H GLU 113 - HB3 SER 411 far 0 100 0 - 6.5-65.1 H VAL 88 - HB3 SER 411 far 0 60 0 - 6.6-61.9 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA SER 111 - HB2 SER 411 far 5 100 5 - 4.9-66.2 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 5 90 5 - 4.7-5.9 HD2 PRO 75 - HB2 SER 111 far 2 100 3 - 4.8-16.8 HB3 SER 111 - HB2 SER 411 far 0 100 0 - 5.4-66.8 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 5.6-14.3 HA PRO 112 - HB2 SER 411 far 0 90 0 - 6.4-63.4 HB3 SER 79 - HB2 SER 411 far 0 100 0 - 9.0-71.5 HD2 PRO 75 - HB2 SER 411 far 0 100 0 - 9.1-63.4 HA PHE 92 - HB2 SER 111 far 0 100 0 - 9.7-12.6 HA GLN 105 - HB2 SER 111 far 0 78 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.92: HA2 GLY 110 + HB2 SER 111 OK 81 90 93 97 3.8-5.5 3722/1.8=77, 3.5/554=57...(8) HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 1.8-4.5 1.8/3734=76, 4.6=66...(16) HA2 GLY 110 - HB2 SER 411 far 9 90 10 - 2.0-71.1 HD3 PRO 112 - HB2 SER 411 far 3 60 5 - 3.6-64.0 HA GLU 81 - HB2 SER 111 lone 0 100 28 1 3.1-12.3 HA GLU 81 - HB2 SER 411 far 0 100 0 - 5.6-66.5 Violated in 0 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA3 GLY 110 + HA SER 111 OK 46 60 98 79 4.4-4.6 1.8/3730=25, ~3722=22...(11) HA3 GLY 110 - HA SER 411 far 2 60 3 - 4.5-70.3 HB2 SER 111 - HA SER 411 far 0 100 0 - 4.9-66.2 HA ARG 108 - HA SER 111 far 0 99 0 - 6.8-9.7 HA ARG 108 - HA SER 411 far 0 99 0 - 9.2-71.3 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 2 out of 13 assignments used, quality = 0.99: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.4-2.9 3.8=98, 1.8/3732=77...(20) HA2 GLY 110 + HA SER 111 OK 90 100 98 93 4.5-5.0 3713/3737=35, 2.9/559=31...(10) HA GLU 81 - HA SER 111 far 7 93 8 - 4.8-13.0 HA2 GLY 110 - HA SER 411 far 5 100 5 - 4.1-71.1 HD3 PRO 112 - HA SER 411 far 5 95 5 - 5.2-63.9 HA GLU 81 - HA SER 411 far 5 93 5 - 4.4-66.3 HA LYS 80 - HA SER 111 far 3 60 5 - 4.7-13.1 HA ARG 66 - HA SER 111 far 0 85 0 - 5.8-14.1 HA GLU 113 - HA SER 111 far 0 81 0 - 6.9-7.5 HA LYS 80 - HA SER 411 far 0 60 0 - 7.4-66.7 HA ARG 66 - HA SER 411 far 0 85 0 - 8.0-60.2 HA GLU 113 - HA SER 411 far 0 81 0 - 8.8-64.4 HA VAL 104 - HA SER 111 far 0 78 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 2 out of 11 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 112 + HA SER 111 OK 96 98 100 98 4.4-4.4 3.6/3732=50, 4.8=46...(11) HB3 SER 111 - HA SER 411 far 0 100 0 - 6.0-66.6 HD2 PRO 75 - HA SER 111 far 0 97 0 - 6.5-17.0 HB3 SER 79 - HA SER 111 far 0 99 0 - 7.3-15.2 HA GLN 105 - HA SER 111 far 0 92 0 - 8.0-11.7 HA PRO 112 - HA SER 411 far 0 98 0 - 8.3-63.4 HD2 PRO 75 - HA SER 411 far 0 97 0 - 8.7-62.3 HA PHE 92 - HA SER 111 far 0 100 0 - 8.8-11.1 HB3 SER 79 - HA SER 411 far 0 99 0 - 9.1-71.7 HA GLN 91 - HA SER 111 far 0 85 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.5-3.0 3.8=87, 3733/3.0=47...(18) HD2 PRO 112 - HA SER 411 far 5 100 5 - 4.7-64.9 HA ARG 74 - HA SER 111 far 0 100 0 - 8.1-16.8 HA ARG 74 - HA SER 411 far 0 100 0 - 9.9-61.5 Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 1.4-3.5 3763/1.8=69, 4.6=64...(16) HD2 PRO 112 - HB3 SER 411 far 5 99 5 - 5.2-65.5 HA ARG 74 - HB3 SER 111 far 0 99 0 - 7.2-16.9 HA ALA 63 - HB3 SER 111 far 0 73 0 - 7.3-13.5 HA ALA 63 - HB3 SER 411 far 0 73 0 - 8.0-59.6 HA ARG 74 - HB3 SER 411 far 0 99 0 - 8.6-62.0 Violated in 0 structures by 0.00 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.4-3.4 3763=87, 3732/3.0=64...(15) HD2 PRO 112 - HB2 SER 411 far 5 99 5 - 3.6-65.2 HA ARG 74 - HB2 SER 111 far 0 98 0 - 6.1-17.1 Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.1-4.1 4.1=100 H SER 111 - HB2 SER 411 far 5 100 5 - 4.3-67.9 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 2 out of 6 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.6-4.6 550=100, 545/3.0=61...(5) H GLY 110 + HB2 SER 111 OK 61 96 65 99 4.5-6.8 537/554=71, ~3722=51...(9) H GLU 113 - HB2 SER 411 far 5 100 5 - 5.1-65.5 H GLY 110 - HB2 SER 411 far 5 96 5 - 4.1-69.3 H VAL 88 - HB2 SER 111 far 2 60 3 - 5.8-9.8 H VAL 88 - HB2 SER 411 far 0 60 0 - 6.4-61.6 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.88: QD1 LEU 89 + HA SER 111 OK 88 92 98 98 1.9-4.8 3193=76, 1264/2.9=60...(8) QD2 LEU 93 - HA SER 111 far 0 100 0 - 5.4-9.6 QD1 LEU 89 - HA SER 411 far 0 92 0 - 5.6-40.1 HG LEU 73 - HA SER 111 far 0 98 0 - 7.6-16.8 HG LEU 73 - HA SER 411 far 0 98 0 - 8.5-60.2 Violated in 8 structures by 0.38 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 4 out of 16 assignments used, quality = 1.00: HB2 PRO 112 + HB3 SER 111 OK 95 100 95 100 5.0-6.9 3.0/3733=87, 1.8/3739=66...(15) QB GLU 114 + HB3 SER 111 OK 85 95 100 90 2.2-5.0 3857/4.1=75, ~572=36...(5) QB GLU 85 + HB3 SER 111 OK 48 78 90 68 1.9-7.2 3041/4.1=55...(3) HG2 PRO 109 + HB3 SER 111 OK 37 100 48 78 5.2-7.7 ~3740=50, 1260/4.1=39...(4) QB PRO 75 - HB3 SER 111 far 17 96 18 - 5.2-17.7 QB GLU 85 - HB3 SER 411 far 6 78 8 - 5.7-49.8 HB2 PRO 112 - HB3 SER 411 far 5 100 5 - 5.6-62.6 QB GLU 114 - HB3 SER 411 far 5 95 5 - 6.6-51.8 QB PRO 75 - HB3 SER 411 far 0 96 0 - 6.7-47.9 QB GLU 67 - HB3 SER 411 far 0 81 0 - 7.9-40.0 QB GLU 67 - HB3 SER 111 far 0 81 0 - 8.2-14.3 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.9-12.1 QB GLN 59 - HB3 SER 111 far 0 98 0 - 8.9-11.6 HG2 PRO 109 - HB3 SER 411 far 0 100 0 - 9.4-68.8 HB3 PRO 58 - HB3 SER 111 far 0 68 0 - 9.5-12.8 QB GLN 105 - HB3 SER 111 far 0 99 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 2 out of 10 assignments used, quality = 0.92: HB3 PRO 112 + HB3 SER 111 OK 89 93 95 100 5.0-6.8 3.0/3733=80, ~3734=56...(16) HB3 GLU 113 + HB3 SER 111 OK 31 73 93 45 4.7-6.6 4.1/3725=31, 3773/3733=20 HB3 PRO 109 - HB3 SER 111 far 15 99 15 - 5.1-7.8 HB3 PRO 112 - HB3 SER 411 far 5 93 5 - 5.5-62.3 HB2 LYS 80 - HB3 SER 111 far 4 81 5 - 4.9-16.1 HB2 LYS 80 - HB3 SER 411 far 0 81 0 - 6.8-67.0 HB3 GLU 113 - HB3 SER 411 far 0 73 0 - 7.0-66.7 HB2 ARG 74 - HB3 SER 111 far 0 65 0 - 9.1-19.1 QB ALA 61 - HB3 SER 111 far 0 100 0 - 9.2-13.3 HB3 PRO 109 - HB3 SER 411 far 0 99 0 - 9.4-69.6 Violated in 3 structures by 0.02 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 0 out of 7 assignments used, quality = 0.00: HB3 PRO 109 - HB2 SER 111 poor 19 92 25 82 5.1-7.9 1261/554=70, 4.3/3736=23...(4) HB2 LYS 80 - HB2 SER 111 far 12 100 13 - 3.6-14.5 HB2 LYS 80 - HB2 SER 411 far 5 100 5 - 5.2-66.7 QB ARG 66 - HB2 SER 411 far 5 97 5 - 4.2-43.7 QB ARG 66 - HB2 SER 111 lone 4 97 38 10 3.1-9.5 185/3762=9 HB3 PRO 109 - HB2 SER 411 far 0 92 0 - 7.7-69.1 QB ALA 61 - HB2 SER 111 far 0 78 0 - 10.0-14.0 Violated in 12 structures by 0.62 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 2 out of 9 assignments used, quality = 0.87: HB2 LEU 89 + HA PRO 112 OK 81 100 95 85 2.2-5.9 3.2/3744=52, 4.0/3805=30...(6) HG3 GLU 85 + HA PRO 112 OK 33 99 48 71 4.9-8.1 3030/3743=49...(4) HG3 GLU 114 - HA PRO 112 poor 20 100 20 - 4.5-7.9 HB VAL 119 - HA PRO 112 far 0 100 0 - 6.8-9.9 HG3 GLU 85 - HA PRO 412 far 0 99 0 - 7.4-64.5 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 8.0-10.4 HB2 GLN 64 - HA PRO 112 far 0 90 0 - 8.6-16.3 HG3 GLU 114 - HA PRO 412 far 0 100 0 - 9.1-66.6 HG3 GLU 76 - HA PRO 112 far 0 89 0 - 9.6-24.0 Violated in 6 structures by 0.22 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 115 + HA PRO 112 OK 95 100 100 95 2.2-3.3 3.1/3804=41...(16) HG LEU 62 + HA PRO 112 OK 91 99 93 99 2.4-11.8 2.1/3746=49, 2.1/3745=46...(24) HG LEU 62 - HA PRO 412 far 0 99 0 - 6.0-57.7 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 2.4-4.5 3796/2.3=80, 3794/2.3=79...(14) QD1 LEU 93 - HA PRO 112 poor 13 60 50 44 3.1-7.3 3299/3804=14, 150/108=11...(7) QD1 LEU 118 - HA PRO 112 far 7 68 10 - 5.5-6.8 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.6-8.1 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 6.7-10.8 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 6.9-11.5 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 7.2-33.2 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 7.5-12.0 QG1 VAL 77 - HA PRO 112 far 0 100 0 - 7.7-19.4 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 8.0-11.5 QG2 VAL 77 - HA PRO 412 far 0 83 0 - 8.9-40.1 QG1 VAL 77 - HA PRO 412 far 0 100 0 - 9.6-40.0 QG2 VAL 77 - HA PRO 112 far 0 83 0 - 9.8-17.2 Violated in 3 structures by 0.01 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 2 out of 8 assignments used, quality = 0.91: QD2 LEU 89 + HA PRO 112 OK 81 90 100 89 2.0-4.3 1287/3804=31...(15) QD1 LEU 65 + HA PRO 112 OK 55 100 58 95 3.5-11.3 2394=35, 3776/3.8=33...(16) QD1 LEU 65 - HA PRO 412 far 3 100 3 - 4.1-29.3 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 5.4-10.0 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 6.8-10.1 QD1 LEU 84 - HA PRO 412 far 0 93 0 - 8.7-32.3 QD2 LEU 89 - HA PRO 412 far 0 90 0 - 9.7-35.9 Violated in 9 structures by 0.17 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.81: QD1 LEU 62 + HA PRO 112 OK 81 85 95 100 2.0-8.0 3792/2.3=81, 2.1/3746=77...(24) QD1 LEU 62 - HA PRO 412 far 4 85 5 - 5.0-32.8 Violated in 3 structures by 0.20 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 62 + HA PRO 112 OK 95 100 95 100 1.4-10.0 3752/2.3=78, 3751/2.3=71...(29) QD2 LEU 62 - HA PRO 412 far 5 100 5 - 3.2-31.7 QD1 LEU 73 - HA PRO 112 far 0 100 0 - 7.8-13.9 Violated in 1 structures by 0.30 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 8 assignments used, quality = 0.95: QD2 LEU 62 + HG3 PRO 112 OK 95 100 95 100 3.6-10.3 3752/2.3=74...(25) QD1 LEU 73 - HG3 PRO 112 far 10 100 10 - 5.1-14.7 QD2 LEU 62 - HG3 PRO 412 far 5 100 5 - 3.9-31.0 QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 6.9-29.8 HB3 ARG 44 - HG3 PRO 112 far 0 96 0 - 9.0-21.7 HB3 ARG 44 - HG3 PRO 412 far 0 96 0 - 9.2-52.1 Violated in 2 structures by 0.33 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.81: QD1 LEU 62 + HG3 PRO 112 OK 81 85 95 100 3.4-8.4 2.1/3747=83, 3792/2.3=83...(20) QD1 LEU 62 - HG3 PRO 412 far 6 85 8 - 5.3-31.9 Violated in 16 structures by 0.83 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 62 + HG2 PRO 112 OK 95 100 95 100 3.6-8.9 3747/1.8=93, 3752/2.3=90...(25) QD1 LEU 73 - HG2 PRO 112 far 7 100 8 - 6.1-13.4 QD2 LEU 62 - HG2 PRO 412 far 5 100 5 - 3.1-31.9 QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 7.5-30.6 Violated in 1 structures by 0.21 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 62 + HG2 PRO 112 OK 91 96 95 100 3.9-7.2 3792/2.3=91, 3791/2.3=90...(21) QD1 LEU 62 - HG2 PRO 412 far 5 96 5 - 4.7-32.8 Violated in 4 structures by 0.14 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 62 + HB3 PRO 112 OK 95 100 95 100 1.6-10.4 3752/1.8=85, 2.1/3791=76...(33) QD2 LEU 62 - HB3 PRO 412 far 5 100 5 - 3.1-30.4 QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 6.4-15.1 QD1 LEU 73 - HB3 PRO 412 far 0 100 0 - 8.7-29.2 HB3 ARG 44 - HB3 PRO 112 far 0 96 0 - 9.9-22.0 Violated in 1 structures by 0.32 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.95: QD2 LEU 62 + HB2 PRO 112 OK 95 100 95 100 1.6-9.0 2.1/3792=70, 2266=68...(33) QD2 LEU 62 - HB2 PRO 412 far 5 100 5 - 1.9-30.7 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 6.5-11.8 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 7.3-14.3 QD1 LEU 73 - HB3 PRO 38 far 0 87 0 - 8.4-15.5 QD1 LEU 73 - HB2 PRO 412 far 0 100 0 - 8.9-29.4 Violated in 1 structures by 0.27 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 7 assignments used, quality = 0.61: QD1 LEU 89 + HD3 PRO 112 OK 61 68 90 99 3.4-6.1 3775/1.8=74, 3737/3.8=60...(10) QD2 LEU 93 - HD3 PRO 112 far 10 99 10 - 5.9-9.7 QD1 LEU 89 - HD3 PRO 412 far 0 68 0 - 6.6-38.2 HG LEU 73 - HD3 PRO 112 far 0 100 0 - 6.8-18.5 HG LEU 73 - HD3 PRO 412 far 0 100 0 - 9.4-57.7 QD2 LEU 93 - HD3 PRO 412 far 0 99 0 - 9.6-35.5 Violated in 14 structures by 0.60 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 3 out of 8 assignments used, quality = 0.99: HB3 LEU 89 + HD3 PRO 112 OK 97 100 98 99 2.0-6.2 3.2/3753=76, 1.8/3758=64...(10) HB3 LEU 65 + HD3 PRO 112 OK 64 95 70 97 3.4-16.6 3787/2.3=52, ~3776=48...(12) HB3 LEU 62 + HD3 PRO 112 OK 51 78 65 100 4.7-12.2 ~3747=52, ~3748=49...(23) HB3 LEU 65 - HD3 PRO 412 far 2 95 3 - 5.9-56.5 ?HB3 LEU 73 - HD3 PRO 112 far 2 84 3 - 6.4-15.7 HB3 LEU 89 - HD3 PRO 412 far 0 100 0 - 6.7-63.4 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.5-10.4 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 8.8-58.6 Violated in 2 structures by 0.03 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 8 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG LEU 84 - HD3 PRO 112 poor 17 99 55 31 3.2-8.3 ~3776=12, 3772/1.8=9...(6) HG3 PRO 112 - HD3 PRO 412 far 5 100 5 - 4.3-60.0 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 6.7-11.0 HG LEU 84 - HD3 PRO 412 far 0 99 0 - 7.0-61.7 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.1-10.6 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 7.7-10.1 HB3 ARG 74 - HD3 PRO 112 far 0 60 0 - 9.8-16.8 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 12 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 4 85 5 - 5.2-63.9 HB3 GLU 113 - HD3 PRO 112 far 4 85 5 - 5.6-7.4 HB2 LYS 80 - HD3 PRO 112 far 0 68 0 - 6.6-15.6 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.7-8.5 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 6.7-59.5 HB2 LYS 80 - HD3 PRO 412 far 0 68 0 - 7.3-64.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.8-13.9 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 8.8-13.4 HB2 ARG 74 - HD3 PRO 112 far 0 78 0 - 9.2-16.4 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 9.7-28.1 HB3 PRO 109 - HD3 PRO 412 far 0 95 0 - 9.9-66.8 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 4 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 112 - HD3 PRO 412 far 5 97 5 - 4.7-61.1 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 6.5-17.2 HB3 CYS 69 - HD3 PRO 412 far 0 87 0 - 8.2-56.4 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 2 out of 8 assignments used, quality = 0.83: HB2 LEU 89 + HD3 PRO 112 OK 76 78 100 97 1.6-5.6 3.2/3753=67, ~3775=46...(9) HG3 GLU 85 + HD3 PRO 112 OK 30 60 98 51 2.5-5.7 3036/4.8=29...(5) HG3 GLU 114 - HD3 PRO 112 poor 20 87 23 - 4.9-8.8 HG3 GLU 85 - HD3 PRO 412 far 2 60 3 - 4.2-65.2 HG3 GLU 76 - HD3 PRO 112 far 0 100 0 - 6.9-20.6 HB2 LEU 89 - HD3 PRO 412 far 0 78 0 - 7.7-63.5 HB2 GLN 64 - HD3 PRO 112 far 0 100 0 - 8.3-18.7 HG3 GLU 114 - HD3 PRO 412 far 0 87 0 - 8.4-67.0 Violated in 1 structures by 0.02 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 58 - HD3 PRO 112 far 0 73 0 - 9.2-12.4 HG LEU 68 - HD3 PRO 112 far 0 97 0 - 9.8-20.2 Violated in 20 structures by 5.69 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 66 - HD2 PRO 112 far 17 97 18 - 4.2-13.3 HD3 PRO 112 - HD2 PRO 412 far 5 100 5 - 3.5-62.7 HA2 GLY 110 - HD2 PRO 412 far 5 98 5 - 4.7-69.8 HA GLU 81 - HD2 PRO 112 lone 0 76 30 0 3.6-12.9 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.7 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 5.9-13.4 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.2-6.9 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 6.3-63.4 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 6.7-14.1 HA GLU 81 - HD2 PRO 412 far 0 76 0 - 6.7-65.1 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 6.8-58.8 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 8.0-57.9 HA LYS 80 - HD2 PRO 412 far 0 83 0 - 9.8-65.2 HA3 GLY 94 - HD2 PRO 112 far 0 78 0 - 10.0-14.9 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 HD2 PRO 112 - HD3 PRO 412 far 5 100 5 - 3.5-62.7 HA ARG 74 - HD3 PRO 112 far 0 100 0 - 7.0-14.8 HA GLN 64 - HD3 PRO 112 far 0 93 0 - 8.8-18.0 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 1.8-4.5 4.6=90, 3734/1.8=86...(17) HB2 SER 111 - HD3 PRO 412 far 5 98 5 - 3.6-64.0 HA3 GLY 110 - HD3 PRO 412 far 4 83 5 - 5.7-67.9 HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.6-7.2 HA ARG 108 - HD3 PRO 112 far 0 92 0 - 8.9-12.1 HA ALA 61 - HD3 PRO 112 far 0 90 0 - 9.9-17.8 HA ARG 108 - HD3 PRO 412 far 0 92 0 - 9.9-69.2 Violated in 1 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.4-3.4 3734=99, 1.8/3733=80...(15) HB2 SER 111 - HD2 PRO 412 far 5 100 5 - 3.6-65.2 HA3 GLY 110 - HD2 PRO 412 far 3 65 5 - 4.3-68.9 HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.5-7.1 HA ARG 108 - HD2 PRO 412 far 0 99 0 - 8.2-70.4 HA ARG 108 - HD2 PRO 112 far 0 99 0 - 9.4-11.8 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 2.4-2.9 3.8=100 HA SER 111 - HD3 PRO 412 far 5 99 5 - 5.2-63.9 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 2.5-3.0 3.8=100 HA SER 111 - HD2 PRO 412 far 5 100 5 - 4.7-64.9 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 4.6-5.1 3732/2.3=86, 3767/1.8=68...(18) HA SER 111 - HG3 PRO 412 far 5 90 5 - 4.9-62.2 Violated in 2 structures by 0.01 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 4.5-5.0 3732/2.3=95, 3766/1.8=65...(18) HA SER 111 - HG2 PRO 412 far 5 100 5 - 4.6-63.3 Violated in 14 structures by 0.04 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 9 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 1.4-3.5 3733=96, 1.8/3734=79...(16) HD2 PRO 75 - HD2 PRO 112 far 7 90 8 - 5.2-15.4 HB3 SER 111 - HD2 PRO 412 far 5 97 5 - 5.2-65.5 HA PRO 112 - HD2 PRO 412 far 0 100 0 - 6.1-62.1 HB3 SER 79 - HD2 PRO 112 far 0 95 0 - 7.2-15.1 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 8.3-10.6 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 8.5-11.4 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 9 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 1.8-4.6 3733/1.8=79, 4.6=73...(15) HB3 SER 111 - HD3 PRO 412 far 5 97 5 - 5.1-64.4 HD2 PRO 75 - HD3 PRO 112 far 0 90 0 - 5.9-15.2 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 7.3-9.5 HA PRO 112 - HD3 PRO 412 far 0 100 0 - 7.5-61.1 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 7.7-10.2 HB3 SER 79 - HD3 PRO 112 far 0 95 0 - 8.2-15.2 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 4 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 5 100 5 - 3.0-62.2 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 7.7-15.7 HB3 CYS 69 - HD2 PRO 412 far 0 71 0 - 8.5-57.5 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.58: HB2 GLU 113 + HD2 PRO 112 OK 58 65 100 89 4.1-5.4 1268/549=72, 1.8/3773=27...(7) HB2 GLU 113 - HD2 PRO 412 far 3 65 5 - 4.5-65.0 Violated in 8 structures by 0.13 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 8 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 84 - HD2 PRO 112 poor 12 99 40 30 3.3-8.4 ~3776=11, 3755/1.8=11...(4) HG3 PRO 112 - HD2 PRO 412 far 5 100 5 - 2.6-61.2 HG LEU 84 - HD2 PRO 412 far 0 99 0 - 6.3-62.8 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 7.5-11.6 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 8.3-11.7 HB3 ARG 74 - HD2 PRO 112 far 0 60 0 - 9.1-17.1 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 2 out of 12 assignments used, quality = 0.99: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.0-3.9 3.0=100 HB3 GLU 113 + HD2 PRO 112 OK 52 85 65 95 4.1-6.0 1.8/3771=77, 4.1/549=58...(7) HB3 PRO 112 - HD2 PRO 412 far 5 98 5 - 5.1-60.6 HB3 GLU 113 - HD2 PRO 412 far 4 85 5 - 4.5-65.0 HB2 LYS 80 - HD2 PRO 112 far 3 68 5 - 5.9-15.8 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.5-8.3 HB2 LYS 80 - HD2 PRO 412 far 0 68 0 - 7.4-65.3 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 8.3-13.1 HB2 ARG 74 - HD2 PRO 112 far 0 78 0 - 8.4-16.8 HB3 PRO 109 - HD2 PRO 412 far 0 95 0 - 9.4-67.8 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 9.7-14.2 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 9.8-29.0 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 3 out of 8 assignments used, quality = 0.92: HB3 LEU 89 + HD2 PRO 112 OK 71 100 73 98 3.2-7.7 3.2/3775=76, ~3753=58...(7) HB3 LEU 62 + HD2 PRO 112 OK 60 92 65 100 4.7-11.1 ~3747=55, ~3748=52...(22) HB3 LEU 65 + HD2 PRO 112 OK 27 83 35 95 4.5-15.1 ~3776=50, ~3790=45...(10) HB3 LEU 89 - HD2 PRO 412 far 5 100 5 - 5.8-64.4 ?HB3 LEU 73 - HD2 PRO 112 far 4 85 5 - 6.6-14.2 HB3 LEU 65 - HD2 PRO 412 far 2 83 3 - 6.4-57.6 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 7.0-59.8 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 7.9-11.9 Violated in 4 structures by 0.09 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 6 assignments used, quality = 0.49: QD1 LEU 89 + HD2 PRO 112 OK 49 68 73 99 4.2-6.9 3753/1.8=82...(8) QD1 LEU 89 - HD2 PRO 412 far 3 68 5 - 5.7-39.1 QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.7-10.5 HG LEU 73 - HD2 PRO 112 far 0 100 0 - 7.8-17.0 QD2 LEU 93 - HD2 PRO 412 far 0 99 0 - 8.7-36.5 Violated in 17 structures by 0.95 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 1 out of 10 assignments used, quality = 0.25: QD1 LEU 65 + HG3 PRO 112 OK 25 100 28 92 2.7-12.0 3793/2.3=30...(13) QD2 LEU 89 - HG3 PRO 112 far 9 90 10 - 3.9-6.7 QD1 LEU 84 - HG3 PRO 112 poor 6 93 25 27 3.7-8.2 2.5/321=8, 2431/3780=7...(6) QD1 LEU 65 - HG3 PRO 412 far 3 100 3 - 2.9-28.1 QD1 LEU 87 - HG3 PRO 112 far 2 93 3 - 4.5-9.2 QD2 LEU 89 - HG3 PRO 412 far 0 90 0 - 6.6-35.1 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 9.0-31.5 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 9.6-31.1 Violated in 19 structures by 2.30 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 15 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 1.6-3.4 3796/2.3=59, 3794/2.3=58...(16) QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 5.2-32.0 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 5.9-9.5 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 6.7-10.6 QG1 VAL 77 - HG3 PRO 112 far 0 100 0 - 7.7-16.3 QD1 LEU 93 - HG3 PRO 412 far 0 60 0 - 8.4-35.0 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.7-9.9 QD2 LEU 118 - HG3 PRO 412 far 0 98 0 - 8.7-39.1 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 9.1-11.3 QG2 VAL 77 - HG3 PRO 112 far 0 83 0 - 9.2-14.5 QD1 LEU 118 - HG3 PRO 412 far 0 68 0 - 9.3-37.8 HB3 LEU 96 - HG3 PRO 112 far 0 93 0 - 9.9-14.3 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 9.9-33.5 Violated in 0 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 88 + HG3 PRO 112 OK 99 99 100 100 1.7-5.2 3149/1.8=91, 2.1/3777=86...(12) QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 7.0-30.4 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.4-10.5 Violated in 3 structures by 0.09 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.79: HB3 LEU 65 + HG3 PRO 112 OK 71 90 80 98 2.0-16.2 3787/1.8=68, 3.2/3776=57...(13) HG LEU 62 + HG3 PRO 112 OK 27 63 43 100 3.7-12.5 2.1/3747=71, 2.1/3748=62...(23) HB3 LEU 65 - HG3 PRO 412 far 2 90 3 - 3.8-54.9 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 5.9-12.3 HG LEU 62 - HG3 PRO 412 far 0 63 0 - 6.0-56.3 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 8.0-12.6 Violated in 11 structures by 0.86 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 3 out of 16 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 OK 57 97 75 78 2.2-15.0 2430/3777=41...(10) HA LEU 62 + HG3 PRO 112 OK 32 60 63 86 3.9-13.9 4.0/3747=37, 4.0/3748=33...(13) HA GLU 113 - HG3 PRO 112 far 14 96 15 - 4.2-6.1 HA GLU 81 - HG3 PRO 112 far 9 76 13 - 4.9-13.9 HD3 PRO 112 - HG3 PRO 412 far 5 100 5 - 4.3-60.0 HA GLU 113 - HG3 PRO 412 far 5 96 5 - 4.6-60.7 HA ARG 66 - HG3 PRO 412 far 2 97 3 - 4.8-56.1 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 6.0-55.2 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 6.7-15.1 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 7.1-67.1 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.2-9.4 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 8.8-62.4 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 9.2-14.6 HA ARG 48 - HG3 PRO 412 far 0 73 0 - 9.5-50.8 HA ARG 48 - HG3 PRO 112 far 0 73 0 - 9.8-23.4 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 2.3-2.7 2.3=100 HD2 PRO 112 - HG3 PRO 412 far 5 100 5 - 2.6-61.2 HA ARG 74 - HG3 PRO 112 far 0 100 0 - 6.7-14.9 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 6.7-18.0 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 10.0-51.2 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 4 out of 13 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 + HG2 PRO 112 OK 80 96 85 98 4.1-5.9 3.0/3812=48, ~549=35...(15) HA ARG 66 + HG2 PRO 112 OK 36 97 43 88 3.5-13.2 2429/3149=59...(9) HA LEU 62 + HG2 PRO 112 OK 33 60 63 87 3.9-12.3 4.0/3749=37, 4.0/3750=35...(12) HA GLU 81 - HG2 PRO 112 far 9 76 13 - 5.1-13.0 HD3 PRO 112 - HG2 PRO 412 far 5 100 5 - 4.7-61.1 HA ARG 66 - HG2 PRO 412 far 2 97 3 - 5.2-57.1 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 5.8-56.3 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 6.0-61.8 HA2 GLY 110 - HG2 PRO 412 far 0 98 0 - 6.5-68.2 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 7.1-15.5 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.1-9.2 HA GLU 81 - HG2 PRO 412 far 0 76 0 - 8.2-63.4 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 4 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 112 - HG2 PRO 412 far 5 100 5 - 3.0-62.2 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 6.5-16.4 HA ARG 74 - HG2 PRO 112 far 0 100 0 - 6.8-14.5 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 1 out of 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 114 - HG2 PRO 412 far 5 96 5 - 4.3-48.8 QB GLU 85 - HG2 PRO 112 far 2 81 3 - 5.1-8.2 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 5.7-12.3 QB PRO 75 - HG2 PRO 112 far 0 95 0 - 5.9-16.1 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.0-7.8 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.2-59.2 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 7.1-46.8 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 7.2-10.5 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 7.3-9.4 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 8.4-10.9 QB PRO 75 - HG2 PRO 412 far 0 95 0 - 8.4-44.9 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 9.0-37.0 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 9.1-40.9 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 12 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB3 GLU 113 - HG2 PRO 412 far 4 85 5 - 3.5-63.5 HB3 GLU 113 - HG2 PRO 112 far 2 85 3 - 4.9-6.8 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 5.4-16.8 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 6.6-58.9 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 6.8-11.7 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.6-9.7 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 8.1-27.7 HB3 PRO 109 - HG2 PRO 412 far 0 95 0 - 8.3-66.3 HB2 ARG 74 - HG2 PRO 112 far 0 78 0 - 8.7-16.4 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 8.9-14.3 HB2 LYS 80 - HG2 PRO 412 far 0 68 0 - 9.7-63.6 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 8 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HG2 PRO 112 far 15 99 15 - 3.7-8.3 HG3 PRO 112 - HG2 PRO 412 far 5 100 5 - 4.0-59.6 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 7.4-11.5 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 8.6-13.3 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 8.7-12.0 HG LEU 84 - HG2 PRO 412 far 0 99 0 - 8.9-61.1 HB3 ARG 74 - HG2 PRO 112 far 0 60 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 8 assignments used, quality = 0.41: HB3 LEU 65 + HG2 PRO 112 OK 41 98 43 98 2.1-14.4 3779/1.8=60, 3.2/3790=51...(13) HB3 LEU 89 - HG2 PRO 112 poor 16 71 23 - 4.5-8.8 HB3 LEU 65 - HG2 PRO 412 far 2 98 3 - 4.7-55.9 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 6.1-13.0 HB3 LEU 89 - HG2 PRO 412 far 0 71 0 - 6.7-62.8 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 8.9-12.5 Violated in 19 structures by 2.32 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 3.0-4.5 3149=99, 3778/1.8=94...(11) QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 7.6-31.3 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.7-3.9 3777/1.8=90, 2.1/3149=88...(14) QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 5.8-32.9 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 5.9-9.8 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 7.3-11.7 QG1 VAL 77 - HG2 PRO 112 far 0 100 0 - 7.4-16.9 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.3-9.9 QD1 LEU 93 - HG2 PRO 412 far 0 60 0 - 8.7-35.9 QD2 LEU 118 - HG2 PRO 412 far 0 98 0 - 8.8-40.0 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.8-11.3 QG2 VAL 77 - HG2 PRO 112 far 0 83 0 - 9.0-15.0 QD1 LEU 118 - HG2 PRO 412 far 0 68 0 - 9.4-38.7 QG2 VAL 77 - HG2 PRO 412 far 0 83 0 - 10.0-39.7 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 1 out of 10 assignments used, quality = 0.60: QD1 LEU 65 + HG2 PRO 112 OK 60 92 65 100 3.1-10.5 3776/1.8=65, 3.2/3787=65...(15) QD1 LEU 84 - HG2 PRO 112 poor 9 60 40 36 4.1-7.3 3776/1.8=16, ~321=8...(5) QD1 LEU 65 - HG2 PRO 412 far 5 92 5 - 3.2-29.0 QD1 LEU 87 - HG2 PRO 112 far 3 60 5 - 6.0-10.6 QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.9-10.5 QD2 LEU 93 - HG2 PRO 412 far 0 60 0 - 8.8-35.1 HG LEU 73 - HG2 PRO 112 far 0 76 0 - 8.9-17.8 QD1 LEU 84 - HG2 PRO 412 far 0 60 0 - 9.1-32.4 Violated in 16 structures by 1.49 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 62 + HB3 PRO 112 OK 91 96 95 100 3.1-8.3 3792/1.8=79, 2.1/3751=69...(29) QD1 LEU 62 - HB3 PRO 412 far 2 96 3 - 5.3-31.5 Violated in 9 structures by 0.34 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.81: QD1 LEU 62 + HB2 PRO 112 OK 81 85 95 100 2.0-6.9 2.1/3752=72, 3791/1.8=69...(32) QD1 LEU 62 - HB2 PRO 412 far 4 85 5 - 3.9-31.8 Violated in 1 structures by 0.16 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 2 out of 10 assignments used, quality = 0.91: QD1 LEU 65 + HB2 PRO 112 OK 84 100 85 99 2.7-10.8 3776/2.3=67...(17) QD2 LEU 89 + HB2 PRO 112 OK 45 90 53 95 4.4-6.5 3744/2.3=50, 3795/1.8=34...(11) QD1 LEU 65 - HB2 PRO 412 far 5 100 5 - 1.9-28.0 QD2 LEU 45 - HB3 PRO 38 far 1 57 3 - 2.6-11.0 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 5.8-8.8 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.3-10.6 QD2 LEU 45 - HB3 PRO 338 far 0 57 0 - 8.1-13.9 QD2 LEU 89 - HB2 PRO 412 far 0 90 0 - 8.4-34.9 QD1 LEU 87 - HB3 PRO 38 far 0 76 0 - 9.6-26.4 Violated in 11 structures by 0.34 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 2.1-4.5 3796/1.8=76, 3777/2.3=74...(17) QD1 LEU 93 - HB2 PRO 112 far 2 60 3 - 5.2-9.4 QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 7.1-31.9 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.6-8.9 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 8.3-12.8 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 8.4-12.1 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.4-10.0 QG1 VAL 77 - HB2 PRO 112 far 0 100 0 - 8.7-18.4 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 9.0-13.4 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 9.1-12.9 QD2 LEU 118 - HB2 PRO 412 far 0 98 0 - 9.2-39.0 QG2 VAL 77 - HB3 PRO 38 far 0 66 0 - 9.5-22.4 QD1 LEU 93 - HB2 PRO 412 far 0 60 0 - 10.0-34.8 Violated in 4 structures by 0.09 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PRO 112 OK 92 100 93 100 1.8-12.1 3776/2.3=71, 3793/1.8=54...(17) QD2 LEU 89 + HB3 PRO 112 OK 87 90 100 96 3.2-5.6 3744/2.3=53, ~3753=37...(12) QD1 LEU 65 - HB3 PRO 412 far 5 100 5 - 2.5-27.8 QD1 LEU 84 - HB3 PRO 112 far 5 93 5 - 5.0-8.3 QD1 LEU 87 - HB3 PRO 112 far 5 93 5 - 5.2-9.2 QD2 LEU 89 - HB3 PRO 412 far 0 90 0 - 8.7-34.7 QD1 LEU 84 - HB3 PRO 412 far 0 93 0 - 9.6-31.0 Violated in 4 structures by 0.04 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 13 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.5-3.3 3794/1.8=74, 3777/2.3=73...(18) QD1 LEU 93 - HB3 PRO 112 far 6 60 10 - 4.5-8.4 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.0-10.8 QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 7.2-31.7 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.4-8.8 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 7.6-12.1 QG1 VAL 77 - HB3 PRO 112 far 0 100 0 - 8.3-18.0 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.6-10.0 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 8.7-13.3 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 9.2-12.9 QG2 VAL 77 - HB3 PRO 412 far 0 83 0 - 9.6-38.7 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 10.0-38.8 Violated in 0 structures by 0.00 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 4.8-58.1 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 5.2-9.8 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 7.5-10.5 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 8.7-12.3 HG LEU 84 - HB2 PRO 412 far 0 99 0 - 9.8-59.7 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 HB3 GLU 113 - HB2 PRO 412 far 5 100 5 - 2.7-62.1 QB ARG 46 - HB3 PRO 38 lone 0 80 28 0 3.7-12.1 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 4.8-6.0 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 4.8-10.4 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 4.9-11.1 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 6.4-26.6 QB ARG 46 - HB3 PRO 338 far 0 80 0 - 6.5-19.3 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.5-9.0 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.7-57.7 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 8.4-16.6 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.9-9.7 HB3 GLU 81 - HB2 PRO 412 far 0 68 0 - 9.3-63.9 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 4 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 112 - HB3 PRO 412 far 5 100 5 - 5.1-60.6 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 7.1-17.2 HA ARG 74 - HB3 PRO 112 far 0 100 0 - 9.0-15.4 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 4 out of 17 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 113 + HB3 PRO 112 OK 95 96 100 99 5.4-5.7 3837/3791=49...(16) HA LEU 62 + HB3 PRO 112 OK 54 60 95 95 2.5-13.6 4.0/3791=50, 4.0/3751=49...(15) HA ARG 66 + HB3 PRO 112 OK 43 97 60 73 3.7-15.0 2430/3796=52...(7) HA LEU 62 - HB3 PRO 412 far 3 60 5 - 5.4-54.9 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 6.3-55.7 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 6.7-59.5 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 6.8-14.3 HA GLU 113 - HB3 PRO 412 far 0 96 0 - 7.0-60.1 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 7.4-12.4 HA2 GLY 110 - HB3 PRO 412 far 0 98 0 - 8.0-66.7 HA GLU 81 - HB3 PRO 412 far 0 76 0 - 8.5-61.8 HA LYS 80 - HB3 PRO 112 far 0 83 0 - 8.9-16.3 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.0-9.6 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 9.4-23.5 HA ARG 48 - HB3 PRO 412 far 0 73 0 - 9.4-50.3 HD2 PRO 97 - HB3 PRO 112 far 0 99 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 3 out of 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 94 96 100 98 3.9-4.3 3837/3792=41...(17) HA LEU 62 + HB2 PRO 112 OK 53 60 95 93 2.0-11.9 4.0/3752=47, 4.0/3792=46...(15) HA ARG 66 - HB2 PRO 112 poor 20 97 30 68 4.6-13.7 2430/3794=45...(6) HA LEU 62 - HB2 PRO 412 far 3 60 5 - 4.2-55.1 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 5.5-60.4 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 5.9-55.9 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.6-59.8 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 7.2-15.3 HA2 GLY 110 - HB2 PRO 412 far 0 98 0 - 7.9-66.9 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 8.9-13.8 HA LYS 80 - HB2 PRO 112 far 0 83 0 - 9.0-17.4 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.2-10.0 HA GLU 81 - HB2 PRO 412 far 0 76 0 - 9.7-62.0 HA3 GLY 94 - HB3 PRO 338 far 0 62 0 - 10.0-43.9 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 112 - HB2 PRO 412 far 5 100 5 - 4.9-60.8 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 6.6-15.9 HA ARG 74 - HB2 PRO 112 far 0 100 0 - 8.9-15.7 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 9.5-50.9 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 4 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 4.4-4.8 535/3.6=85, 534/3804=76...(11) H LEU 118 - HA PRO 112 far 0 90 0 - 7.1-8.3 H GLU 114 - HA PRO 412 far 0 96 0 - 7.4-64.4 H ALA 61 - HA PRO 112 far 0 63 0 - 8.0-12.8 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 = 0.96: H ALA 115 + HA PRO 112 OK 96 98 100 98 3.4-3.9 543/3.6=50, 534/3803=44...(14) H ARG 70 - HA PRO 112 far 0 99 0 - 9.0-14.6 H ALA 115 - HA PRO 412 far 0 98 0 - 9.7-63.9 Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.95: H ALA 116 + HA PRO 112 OK 79 81 100 98 3.4-4.5 565/3804=54, 634/3.6=41...(14) H LEU 89 + HA PRO 112 OK 77 85 93 97 3.3-6.2 3813/3.8=49...(12) H LEU 68 - HA PRO 112 far 0 93 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 2 out of 7 assignments used, quality = 0.98: H GLU 114 + HB2 PRO 112 OK 97 99 100 98 4.9-5.7 535/4.3=80, 3803/2.3=57...(7) H ALA 43 + HB3 PRO 38 OK 32 59 88 61 3.9-8.4 ~1528=38, ~1585=30...(4) HE21 GLN 71 - HB3 PRO 38 poor 14 48 30 - 2.8-23.7 H GLU 114 - HB2 PRO 412 far 5 99 5 - 4.9-63.2 HE21 GLN 71 - HB3 PRO 338 far 2 48 5 - 5.3-35.3 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.9-9.9 H GLN 82 - HB2 PRO 112 far 0 93 0 - 9.4-14.8 Violated in 2 structures by 0.02 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.95: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.7-4.4 4.3=100 H VAL 88 + HB3 PRO 112 OK 30 89 40 85 4.3-7.0 4.1/3796=57, 3814/2.3=29...(8) H GLU 113 - HB3 PRO 412 far 5 93 5 - 5.4-60.2 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.0-9.5 Violated in 1 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 2 out of 5 assignments used, quality = 0.95: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.3-3.6 3.6=100 H GLY 110 + HA PRO 112 OK 23 73 38 85 6.3-7.7 559/4.8=36, 539/3803=34...(8) H VAL 88 - HA PRO 112 far 9 89 10 - 5.7-8.6 H GLU 113 - HA PRO 412 far 5 93 5 - 6.3-61.7 H GLY 110 - HA PRO 412 far 0 73 0 - 9.3-66.7 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 2.6-3.7 4.3=100 H GLU 113 - HB2 PRO 412 far 5 93 5 - 4.4-60.5 H VAL 88 - HB2 PRO 112 far 4 89 5 - 5.9-8.6 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.6-9.7 H GLY 110 - HB2 PRO 412 far 0 73 0 - 9.8-65.1 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 7 assignments used, quality = 0.74: H LEU 89 + HG2 PRO 112 OK 74 100 75 99 3.8-6.5 3813/1.8=76, 4.2/3149=66...(8) H ALA 116 - HG2 PRO 112 far 12 100 13 - 6.1-7.2 H LEU 68 - HG2 PRO 112 far 2 100 3 - 5.8-15.6 H ALA 116 - HG2 PRO 412 far 0 100 0 - 7.7-62.3 H LEU 89 - HG2 PRO 412 far 0 100 0 - 8.5-60.8 H LEU 68 - HG2 PRO 412 far 0 100 0 - 8.8-53.1 H GLN 59 - HG2 PRO 112 far 0 85 0 - 9.2-11.2 Violated in 17 structures by 1.06 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-3.8 549/2.3=84, 1269/2.3=45...(13) H VAL 88 - HG2 PRO 112 far 16 89 18 - 5.6-7.8 H GLU 113 - HG2 PRO 412 far 5 93 5 - 3.7-61.9 H GLY 110 - HG2 PRO 412 far 0 73 0 - 8.0-66.4 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 1 out of 8 assignments used, quality = 0.85: H LEU 89 + HG3 PRO 112 OK 85 97 88 99 2.6-6.6 3811/1.8=75, 4.2/3777=65...(10) H LEU 68 - HG3 PRO 112 far 7 100 8 - 5.6-17.2 H ALA 116 - HG3 PRO 112 far 7 96 8 - 6.0-7.5 H ALA 116 - HG3 PRO 412 far 0 96 0 - 6.9-61.2 H LEU 68 - HG3 PRO 412 far 0 100 0 - 8.3-52.0 H LEU 89 - HG3 PRO 412 far 0 97 0 - 8.4-59.7 H SER 79 - HG3 PRO 112 far 0 76 0 - 9.6-15.8 H GLN 59 - HG3 PRO 112 far 0 63 0 - 9.6-12.1 Violated in 14 structures by 0.55 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 2 out of 5 assignments used, quality = 0.98: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.8-4.3 549/2.3=84, 3812/1.8=78...(14) H VAL 88 + HG3 PRO 112 OK 72 89 83 98 4.1-8.2 4.1/3777=66, 4.1/3778=58...(13) H GLU 113 - HG3 PRO 412 far 5 93 5 - 2.5-60.8 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.5-9.5 H GLY 110 - HG3 PRO 412 far 0 73 0 - 8.7-65.3 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 2 out of 6 assignments used, quality = 0.95: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-3.0 549=92, 3812/2.3=78...(13) H VAL 88 + HD2 PRO 112 OK 23 89 35 73 5.3-8.0 3814/2.3=34, 3816/1.8=34...(6) H GLU 113 - HD2 PRO 412 far 5 93 5 - 3.9-63.5 H GLY 110 - HD2 PRO 412 far 0 73 0 - 6.5-68.0 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.6-7.3 H VAL 88 - HD2 PRO 412 far 0 89 0 - 8.3-60.3 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.98: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 2.6-4.0 549/1.8=93, 3812/2.3=82...(15) H VAL 88 + HD3 PRO 112 OK 74 89 95 88 3.9-6.9 3814/2.3=36, 405/411=31...(10) H GLU 113 - HD3 PRO 412 far 5 93 5 - 5.0-62.3 H GLY 110 - HD3 PRO 112 far 4 73 5 - 6.5-7.9 H GLY 110 - HD3 PRO 412 far 0 73 0 - 8.0-67.0 H VAL 88 - HD3 PRO 412 far 0 89 0 - 9.2-59.2 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 2.4-5.0 3819/1.8=76, 1280/3.0=74...(7) H GLU 114 - HG2 GLU 413 far 0 93 0 - 6.1-64.8 H GLU 85 - HG2 GLU 113 far 0 60 0 - 7.2-12.8 H LEU 118 - HG2 GLU 113 far 0 97 0 - 8.6-10.1 H LEU 118 - HG2 GLU 413 far 0 97 0 - 8.6-66.0 H GLN 82 - HG2 GLU 113 far 0 99 0 - 9.1-16.3 Violated in 13 structures by 0.23 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.7-4.4 1266=86, 1267/1.8=81...(14) H GLU 113 - HG2 GLU 413 far 5 93 5 - 4.7-62.8 H GLY 110 - HG2 GLU 113 far 0 73 0 - 6.1-11.2 H GLY 110 - HG2 GLU 413 far 0 73 0 - 7.8-66.7 H VAL 88 - HG2 GLU 113 far 0 89 0 - 8.7-14.1 Violated in 1 structures by 0.03 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 1.9-5.2 3817/1.8=79, 1280/3.0=75...(5) H GLU 114 - HG3 GLU 413 far 5 93 5 - 4.5-65.2 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.0-10.7 H GLU 85 - HG3 GLU 113 far 0 60 0 - 7.2-13.5 H LEU 118 - HG3 GLU 413 far 0 97 0 - 7.8-66.4 H GLN 82 - HG3 GLU 113 far 0 99 0 - 8.1-16.5 Violated in 17 structures by 0.43 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.0-4.2 1267=100, 1266/1.8=84...(11) H GLU 113 - HG3 GLU 413 far 7 100 8 - 5.1-63.0 H GLY 110 - HG3 GLU 113 far 0 92 0 - 5.8-11.8 H GLY 110 - HG3 GLU 413 far 0 92 0 - 7.7-67.0 H VAL 88 - HG3 GLU 113 far 0 68 0 - 8.8-14.2 Violated in 3 structures by 0.02 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 2 out of 10 assignments used, quality = 0.95: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 3.0=100 H VAL 88 + HA ARG 66 OK 28 46 73 84 4.0-18.4 1121/3844=46...(12) H GLU 113 - HA GLU 413 far 5 93 5 - 4.9-63.5 H VAL 88 - HA ARG 366 far 2 46 5 - 5.0-55.3 H GLU 113 - HA ARG 66 far 0 49 0 - 5.5-11.4 H GLU 113 - HA ARG 366 far 0 49 0 - 6.9-58.3 H GLY 110 - HA GLU 113 far 0 73 0 - 8.2-9.7 H GLY 110 - HA GLU 413 far 0 73 0 - 8.4-67.5 H GLY 110 - HA ARG 366 far 0 35 0 - 8.8-63.7 H VAL 88 - HA GLU 113 far 0 89 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 8 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.6 3.5=100 H LEU 118 - HA GLU 113 far 0 100 0 - 6.4-7.6 H GLU 114 - HA GLU 413 far 0 99 0 - 6.4-65.8 H GLU 114 - HA ARG 366 far 0 56 0 - 6.8-61.0 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.5-10.4 H GLN 82 - HA ARG 66 far 0 49 0 - 7.6-17.0 H GLU 114 - HA ARG 66 far 0 56 0 - 8.0-11.8 H LEU 118 - HA ARG 66 far 0 58 0 - 8.4-16.6 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 10 assignments used, quality = 0.70: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.6 3.5=100 QE PHE 47 + HA ARG 66 OK 32 34 100 95 2.6-5.5 316/3844=39, 311/2541=33...(15) HH2 TRP 72 - HA ARG 66 far 0 57 0 - 7.2-12.0 H GLU 67 - HA GLU 113 far 0 99 0 - 7.3-11.7 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 7.7-12.5 HZ2 TRP 72 - HA ARG 366 far 0 28 0 - 8.9-54.7 HH2 TRP 72 - HA ARG 366 far 0 57 0 - 9.1-53.4 H GLU 67 - HA GLU 413 far 0 99 0 - 9.2-56.1 QE PHE 47 - HA GLU 113 far 0 71 0 - 9.4-12.3 QE PHE 47 - HA GLU 413 far 0 71 0 - 9.8-38.7 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 2 out of 9 assignments used, quality = 0.88: H ALA 116 + HA GLU 113 OK 80 81 100 100 3.3-3.9 3.0/3842=72, 565/567=50...(16) H LEU 68 + HA ARG 66 OK 38 49 100 77 3.4-4.9 217/3.5=63, 3163/3844=20...(5) H LEU 89 - HA ARG 66 far 2 43 5 - 5.0-16.6 H LEU 89 - HA ARG 366 far 0 43 0 - 6.2-57.5 H LEU 89 - HA GLU 113 far 0 85 0 - 7.5-10.2 H ALA 116 - HA GLU 413 far 0 81 0 - 8.0-63.6 H ALA 116 - HA ARG 66 far 0 40 0 - 9.4-12.1 H LEU 68 - HA GLU 113 far 0 93 0 - 9.7-13.6 H SER 79 - HA ARG 66 far 0 49 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.9 3.0=100 H ARG 66 - HA GLU 113 far 0 98 0 - 6.2-9.4 H GLU 81 - HA ARG 66 far 0 37 0 - 7.2-15.8 H ARG 66 - HA GLU 413 far 0 98 0 - 7.6-57.2 H GLU 81 - HA GLU 113 far 0 76 0 - 9.4-19.0 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 2 out of 18 assignments used, quality = 0.86: H GLU 114 + HB3 GLU 113 OK 74 76 100 98 2.7-3.8 1280=76, 3817/3.0=46...(5) H GLN 82 + HB3 GLU 81 OK 45 47 100 97 2.3-4.2 4.5=58, 2922/1.8=55...(6) H GLU 85 - HB3 GLU 81 poor 9 33 28 - 4.3-9.5 H GLU 114 - HB3 GLU 413 far 2 76 3 - 5.2-67.4 H GLU 85 - HB3 GLU 381 far 0 33 0 - 5.6-68.2 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 6.6-13.5 H GLU 114 - HB3 GLU 81 far 0 30 0 - 6.8-17.9 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.2-8.7 H GLN 82 - HB3 GLU 381 far 0 47 0 - 7.2-71.2 H GLN 82 - HB2 ARG 74 far 0 75 0 - 7.7-14.9 H GLU 85 - HB3 GLU 113 far 0 83 0 - 8.5-11.8 H GLU 85 - HB3 GLU 413 far 0 83 0 - 8.9-65.8 H GLU 85 - HB2 ARG 74 far 0 56 0 - 9.1-16.1 H GLN 82 - HB3 GLU 113 far 0 100 0 - 9.3-16.1 H GLU 114 - HB3 GLU 381 far 0 30 0 - 9.4-69.2 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.6-19.3 H LEU 118 - HB2 ARG 74 far 0 57 0 - 9.7-26.9 H LEU 118 - HB3 GLU 413 far 0 85 0 - 9.9-68.7 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 15 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.2-3.7 1268/1.8=88, 4.1=79...(12) H GLU 113 - HB3 GLU 413 far 10 100 10 - 3.1-65.2 H GLU 113 - HB3 GLU 81 far 0 46 0 - 6.5-16.5 H VAL 88 - HB3 GLU 381 far 0 26 0 - 6.5-63.8 H GLY 110 - HB3 GLU 381 far 0 39 0 - 6.8-71.4 H GLY 110 - HB3 GLU 413 far 0 92 0 - 6.8-69.3 H GLY 110 - HB2 ARG 374 far 0 64 0 - 7.5-63.7 H GLY 110 - HB3 GLU 81 far 0 39 0 - 7.7-18.5 H VAL 88 - HB3 GLU 81 far 0 26 0 - 7.9-12.1 H GLY 110 - HB3 GLU 113 far 0 92 0 - 8.0-10.2 H GLY 110 - HB2 ARG 74 far 0 64 0 - 8.5-22.6 H GLU 113 - HB3 GLU 381 far 0 46 0 - 9.0-67.1 H VAL 88 - HB2 ARG 74 far 0 44 0 - 9.2-18.9 H GLU 113 - HB2 ARG 74 far 0 74 0 - 9.7-18.7 H VAL 88 - HB3 GLU 413 far 0 68 0 - 9.8-61.3 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 = 0.97: H GLU 114 + HB2 GLU 113 OK 91 93 100 98 2.3-4.1 1280/1.8=75, 4.6=51...(7) H GLN 82 + HB2 GLU 81 OK 64 65 100 98 2.0-4.6 1062/1.8=77, 4.5=53...(6) H GLU 85 - HB2 GLU 81 poor 7 33 23 - 4.3-9.2 H GLU 114 - HB2 GLU 413 far 2 93 3 - 4.7-67.3 H GLU 114 - HB2 GLU 81 far 0 57 0 - 5.5-17.6 H GLU 85 - HB2 GLU 381 far 0 33 0 - 6.1-67.3 H GLU 85 - HB2 GLU 113 far 0 60 0 - 6.9-10.7 H GLN 82 - HB2 GLU 113 far 0 99 0 - 7.7-14.5 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.8-9.2 H GLN 82 - HB2 GLU 381 far 0 65 0 - 7.8-69.9 H GLU 85 - HB2 GLU 413 far 0 60 0 - 9.3-65.8 H LEU 118 - HB2 GLU 413 far 0 97 0 - 9.4-68.5 H GLU 114 - HB2 GLU 381 far 0 57 0 - 9.8-68.2 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 11 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.2-3.1 4.1=79, 3827/1.8=71...(11) H GLU 113 - HB2 GLU 413 far 5 93 5 - 2.7-65.3 H GLU 113 - HB2 GLU 81 far 3 57 5 - 4.8-16.0 H GLY 110 - HB2 GLU 413 far 0 73 0 - 5.5-69.2 H GLY 110 - HB2 GLU 381 far 0 42 0 - 5.6-70.4 H VAL 88 - HB2 GLU 381 far 0 53 0 - 6.2-62.8 H VAL 88 - HB2 GLU 81 far 0 53 0 - 6.6-11.0 H GLY 110 - HB2 GLU 113 far 0 73 0 - 7.3-10.1 H GLY 110 - HB2 GLU 81 far 0 42 0 - 7.7-18.2 H VAL 88 - HB2 GLU 113 far 0 89 0 - 8.5-11.6 H GLU 113 - HB2 GLU 381 far 0 57 0 - 9.4-65.9 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.6 3.9=97, 3831/1.8=73...(9) H ARG 66 - HB3 GLU 413 far 0 89 0 - 6.2-58.8 H ARG 66 - HB3 GLU 113 far 0 89 0 - 6.9-10.7 H GLU 81 - HB2 ARG 74 far 0 64 0 - 7.0-16.3 H ARG 66 - HB3 GLU 81 far 0 37 0 - 8.0-18.0 H GLU 81 - HB3 GLU 113 far 0 92 0 - 8.5-18.6 H GLU 81 - HB3 GLU 381 far 0 39 0 - 8.7-70.5 H ARG 66 - HB2 ARG 74 far 0 61 0 - 8.8-14.4 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.1-3.6 3.9=96, 3830/1.8=72...(9) H ARG 66 - HB2 GLU 113 far 0 98 0 - 5.8-10.3 H ARG 66 - HB2 GLU 81 far 0 63 0 - 6.3-18.8 H GLU 81 - HB2 GLU 113 far 0 76 0 - 7.0-16.9 H ARG 66 - HB2 GLU 413 far 0 98 0 - 7.2-58.8 H GLU 81 - HB2 GLU 381 far 0 43 0 - 9.4-69.6 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HG2 GLU 113 OK 99 99 100 100 2.5-5.6 3835/1.8=85, 3837/492=74...(13) QD1 LEU 62 - HG2 GLU 413 far 10 99 10 - 1.8-33.1 Violated in 6 structures by 0.15 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 62 + HG2 GLU 113 OK 95 100 95 100 4.2-7.4 3834/1.8=82, 2.1/3832=82...(14) QD2 LEU 62 - HG2 GLU 413 far 10 100 10 - 2.4-32.6 QD1 LEU 73 - HG2 GLU 113 far 0 98 0 - 7.6-13.1 QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 9.7-31.4 Violated in 8 structures by 0.31 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.87: QD2 LEU 62 + HG3 GLU 113 OK 87 95 93 100 5.1-6.9 2.1/3835=85, 3833/1.8=72...(9) QD2 LEU 62 - HG3 GLU 413 far 9 95 10 - 3.8-32.8 QD1 LEU 73 - HG3 GLU 113 far 0 87 0 - 8.0-13.5 QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 9.1-31.3 Violated in 20 structures by 0.89 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.86: QD1 LEU 62 + HG3 GLU 113 OK 86 89 98 100 3.7-5.6 3837/1431=66...(9) QD1 LEU 62 - HG3 GLU 413 far 9 89 10 - 3.3-33.4 Violated in 12 structures by 0.33 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.96: QD2 LEU 62 + HA GLU 113 OK 95 100 95 100 3.7-6.0 2.1/3837=79...(20) QD1 LEU 73 + HA ARG 66 OK 25 54 88 53 3.3-6.4 3148/3844=26, 948/3.0=13...(8) QD2 LEU 62 - HA ARG 66 poor 14 57 25 - 4.1-6.7 QD2 LEU 62 - HA GLU 413 far 5 100 5 - 2.2-33.2 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 6.5-12.3 QD1 LEU 73 - HA GLU 113 far 0 98 0 - 9.5-12.6 Violated in 5 structures by 0.05 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 62 + HA GLU 113 OK 99 99 100 100 1.7-4.3 1619/1623=65...(22) QD1 LEU 62 - HA GLU 413 far 10 99 10 - 1.6-33.9 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 5.9-8.3 QD1 LEU 62 - HA ARG 366 far 0 55 0 - 8.6-30.0 Violated in 3 structures by 0.05 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 1 out of 6 assignments used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 3.8-5.7 3839/1.8=84, 3842/492=80...(8) QB ALA 116 - HG2 GLU 413 far 9 93 10 - 4.2-34.5 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 8.2-12.9 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 8.6-26.4 HB2 LEU 73 - HG2 GLU 113 far 0 100 0 - 9.4-17.2 Violated in 11 structures by 0.32 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 116 + HG3 GLU 113 OK 99 100 100 99 4.3-5.6 3842/1431=73...(6) QB ALA 116 - HG3 GLU 413 far 10 100 10 - 4.1-34.8 HB2 LEU 73 - HG3 GLU 113 far 0 100 0 - 9.9-17.7 Violated in 17 structures by 0.61 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 2 out of 5 assignments used, quality = 0.77: HG LEU 62 + HG2 GLU 113 OK 62 99 63 100 2.9-8.9 2.1/3832=79, 2.1/3833=74...(10) QB ALA 115 + HG2 GLU 113 OK 41 99 45 91 4.9-7.7 4.7/3838=52...(5) HG LEU 62 - HG2 GLU 413 far 10 99 10 - 2.1-57.7 QB ALA 115 - HG2 GLU 413 far 0 99 0 - 7.4-35.7 Violated in 12 structures by 0.50 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 10 assignments used, quality = 0.26: QB ALA 63 + HG2 GLU 113 OK 26 100 55 47 3.8-10.0 3.0/896=43, 1697/880=7 QB ALA 117 - HG2 GLU 113 far 7 71 10 - 5.4-7.9 QB ALA 63 - HG2 GLU 413 far 5 100 5 - 5.2-29.4 QB ALA 117 - HG2 GLU 413 far 4 71 5 - 5.3-39.2 QG ARG 108 - HG2 GLU 413 far 2 85 3 - 5.3-52.5 HG3 ARG 70 - HG2 GLU 113 far 0 85 0 - 7.5-16.4 QG ARG 108 - HG2 GLU 113 far 0 85 0 - 7.9-14.6 HG3 ARG 70 - HG2 GLU 413 far 0 85 0 - 9.9-58.0 HB3 ARG 78 - HG2 GLU 113 far 0 85 0 - 9.9-20.1 Violated in 17 structures by 1.70 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 11 assignments used, quality = 0.93: QB ALA 116 + HA GLU 113 OK 93 93 100 100 2.3-3.0 1623=86, 1619/3837=41...(15) HB2 LEU 73 - HA ARG 66 far 0 57 0 - 5.7-8.4 QB ALA 116 - HA GLU 413 far 0 93 0 - 6.1-35.3 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 6.5-20.8 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 6.5-50.8 QB ALA 116 - HA ARG 66 far 0 49 0 - 8.0-10.1 QG2 THR 56 - HA GLU 113 far 0 78 0 - 8.3-10.5 QB ALA 116 - HA ARG 366 far 0 49 0 - 8.9-31.5 QG2 THR 56 - HA GLU 413 far 0 78 0 - 9.0-27.2 QG2 THR 56 - HA ARG 66 far 0 38 0 - 9.1-11.7 Violated in 1 structures by 0.01 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.51: QG2 VAL 88 + HA ARG 66 OK 51 53 95 100 1.5-14.3 2425/2.5=51, 2.1/3845=50...(24) QG2 VAL 88 - HA ARG 366 far 3 53 5 - 1.9-28.5 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 6.0-8.4 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.3-8.1 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 8.0-32.2 Violated in 1 structures by 0.54 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 1 out of 23 assignments used, quality = 0.55: QG1 VAL 88 + HA ARG 66 OK 55 58 95 100 2.0-12.9 2.1/3844=86, 3147/2.5=83...(25) QG1 VAL 88 - HA GLU 113 far 13 100 13 - 5.2-7.2 QD2 LEU 86 - HA ARG 66 far 3 46 8 - 5.3-15.7 QG1 VAL 88 - HA ARG 366 far 3 58 5 - 1.8-30.6 ?HB3 LEU 73 - HA ARG 66 far 3 57 5 - 5.4-9.4 QD2 LEU 118 - HA ARG 66 far 0 55 0 - 6.5-14.5 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 6.6-10.3 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.7-8.8 QG1 VAL 88 - HA GLU 413 far 0 100 0 - 6.9-33.9 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.3-7.6 QG1 VAL 77 - HA GLU 113 far 0 100 0 - 7.3-20.1 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 7.6-32.2 QD2 LEU 118 - HA ARG 366 far 0 55 0 - 7.9-37.3 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 8.4-12.7 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 8.5-12.2 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.9-13.0 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 8.9-14.1 QD1 LEU 118 - HA ARG 66 far 0 34 0 - 9.0-13.8 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.0-13.2 QG2 VAL 77 - HA GLU 113 far 0 81 0 - 9.0-18.3 QD1 LEU 118 - HA ARG 366 far 0 34 0 - 9.2-36.0 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 9.8-41.1 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 10.0-13.9 Violated in 1 structures by 0.44 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 HG2 GLU 113 - HG3 GLU 413 far 5 98 5 - 3.4-62.0 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 6.1-11.0 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 6.4-11.3 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 6.9-16.8 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 7.3-60.8 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 7.8-61.0 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 8.8-15.1 HG3 GLN 71 - HG3 GLU 113 far 0 71 0 - 9.7-19.7 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 7 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 5 99 5 - 3.4-62.0 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 5.2-17.8 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 5.3-11.3 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 8.7-16.9 HB2 MET 83 - HG2 GLU 113 far 0 97 0 - 8.8-15.5 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 9.2-65.1 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 15 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.3-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 14 22 65 - 3.2-5.6 HG2 GLU 113 - HB3 GLU 413 far 5 98 5 - 2.7-64.2 QB GLU 90 - HB3 GLU 381 far 0 47 0 - 4.8-47.0 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 5.3-10.2 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 5.7-54.7 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 6.3-18.7 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 6.5-13.4 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 6.6-10.2 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 6.7-9.7 QB GLU 90 - HB2 ARG 374 far 0 75 0 - 6.7-40.1 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 6.8-13.9 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 7.1-16.0 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 8.9-63.0 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 9.0-63.2 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 19 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-2.9 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.4-3.0 3.0=99, 2907/3.0=39...(9) HG3 GLU 113 - HB3 GLU 413 far 5 99 5 - 1.7-64.5 HG3 GLU 85 - HB3 GLU 381 far 1 23 3 - 2.6-69.9 HG3 GLU 85 - HB3 GLU 81 far 1 23 3 - 3.5-13.2 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 4.7-17.5 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 5.2-18.1 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 6.2-19.6 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 6.4-17.8 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 6.5-11.0 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.5-8.8 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 6.9-13.6 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 7.5-67.6 HB2 MET 83 - HB3 GLU 381 far 0 43 0 - 7.7-67.2 HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 7.9-59.6 HG3 GLU 85 - HB2 ARG 374 far 0 40 0 - 8.2-62.2 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 8.4-70.7 HG3 GLU 113 - HB2 ARG 74 far 0 73 0 - 9.4-19.9 HG3 GLU 67 - HB3 GLU 81 far 0 30 0 - 10.0-20.6 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 2.2-2.9 3.0=100 HB3 GLU 113 - HG3 GLU 413 far 5 100 5 - 1.7-64.5 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 5.1-11.7 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.5-7.9 HB3 PRO 112 - HG3 GLU 413 far 0 97 0 - 5.6-59.5 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 6.2-19.6 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 6.6-55.9 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 7.5-11.0 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 7.6-10.5 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 7.6-28.3 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 8.5-66.5 HB2 ARG 74 - HG3 GLU 113 far 0 100 0 - 9.4-19.9 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 9 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 99 2.2-3.0 3.0=97, 3.0/1431=40...(7) HB2 GLU 113 - HG3 GLU 413 far 7 99 8 - 3.4-64.5 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 5.1-19.1 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 8.6-16.9 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 8.7-13.5 HG LEU 68 - HG3 GLU 113 far 0 90 0 - 8.8-17.8 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 9.1-54.6 HG LEU 93 - HG3 GLU 413 far 0 65 0 - 9.6-62.5 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 9.6-14.1 Violated in 11 structures by 0.02 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 12 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 113 - HG2 GLU 413 far 5 100 5 - 2.7-64.2 HB3 PRO 112 - HG2 GLU 413 far 0 97 0 - 4.7-59.2 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.9-8.2 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 5.1-12.1 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 6.2-55.6 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 6.3-18.7 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 6.5-28.0 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 6.6-11.0 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 8.2-10.7 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 9.1-13.5 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 9.5-66.1 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 8 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 GLU 113 - HG2 GLU 413 far 7 99 8 - 3.7-64.4 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 5.2-18.0 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 8.0-13.6 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 8.6-53.9 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 8.7-13.4 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 9.2-16.6 HG LEU 68 - HG2 GLU 113 far 0 90 0 - 9.3-17.7 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 23 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 113 - HA GLU 413 far 10 100 10 - 3.5-65.1 HB3 PRO 112 - HA ARG 66 far 9 52 18 - 3.7-15.0 HB2 LEU 65 - HA ARG 66 poor 7 31 23 - 4.3-5.0 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.4-5.7 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 5.8-9.3 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 6.3-55.7 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.3-8.9 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 6.6-12.1 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 6.6-56.5 QB ALA 61 - HA GLU 413 far 0 68 0 - 6.7-28.7 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 6.8-17.1 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 7.0-60.1 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.1-8.1 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 7.3-12.4 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 7.4-59.8 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.5-9.8 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 8.1-11.6 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 8.8-19.2 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.2-11.9 HG LEU 118 - HA ARG 66 far 0 48 0 - 9.5-16.0 HB2 LEU 93 - HA ARG 66 far 0 52 0 - 9.8-15.8 HB2 LEU 93 - HA ARG 366 far 0 52 0 - 10.0-57.3 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 26 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 113 - HB2 GLU 413 far 10 100 10 - 2.5-66.7 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 4.8-61.7 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 4.8-8.6 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 5.7-17.0 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.8-6.7 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 6.1-17.4 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 6.1-69.4 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 6.5-10.1 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.6-18.6 HG LEU 122 - QB GLU 99 far 0 49 0 - 6.7-9.4 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 6.9-58.1 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 7.1-12.7 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 7.2-15.7 HB2 LEU 93 - HB2 GLU 381 far 0 61 0 - 7.3-64.7 HB3 PRO 112 - HB2 GLU 381 far 0 61 0 - 8.1-62.8 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 8.1-13.2 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 8.2-30.0 HB2 LEU 93 - HB2 GLU 81 far 0 61 0 - 8.4-18.9 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.4-9.7 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 8.6-10.8 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 8.7-19.8 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 8.9-12.2 HB2 ARG 74 - HB2 GLU 113 far 0 100 0 - 9.1-19.6 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 9.8-68.6 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: HA PRO 109 + QB GLU 114 OK 100 100 100 100 2.2-3.9 553/3857=59, 3867/2.5=59...(11) HA PRO 109 - QB GLU 414 far 5 100 5 - 4.2-55.8 HB2 SER 79 - QB GLU 414 far 0 85 0 - 7.1-55.0 HA SER 79 - QB GLU 114 far 0 85 0 - 7.8-17.2 HA SER 79 - QB GLU 414 far 0 85 0 - 8.7-54.7 HB2 SER 79 - QB GLU 114 far 0 85 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: H SER 111 + QB GLU 114 OK 99 100 100 99 2.0-3.6 1260=53, 563/1277=45...(17) H SER 111 - QB GLU 414 far 0 100 0 - 5.1-52.7 H GLN 107 - QB GLU 114 far 0 98 0 - 7.6-9.7 H GLN 107 - QB GLU 414 far 0 98 0 - 9.6-55.8 Violated in 1 structures by 0.05 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.9 3.5=96, 1276/2.5=60...(15) H LEU 118 - QB GLU 114 far 0 100 0 - 4.9-6.0 H GLU 114 - QB GLU 414 far 0 100 0 - 6.3-52.3 H GLN 82 - QB GLU 114 far 0 90 0 - 7.8-14.1 H LEU 118 - QB GLU 414 far 0 100 0 - 8.8-53.4 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 9 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.6-3.1 4.0=71, 534/1277=62...(17) H ARG 70 - QB GLU 414 far 0 90 0 - 6.2-44.2 H ALA 115 - QB GLU 414 far 0 100 0 - 7.1-51.8 H GLY 128 - QB GLU 114 far 0 99 0 - 7.3-18.7 H ARG 70 - QB GLU 114 far 0 90 0 - 7.7-15.5 H GLY 121 - QB GLU 114 far 0 83 0 - 8.8-10.1 H GLY 128 - QB GLU 414 far 0 99 0 - 9.4-45.3 H GLN 91 - QB GLU 414 far 0 63 0 - 9.6-46.4 H VAL 104 - QB GLU 114 far 0 83 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.5-5.2 3874/2.5=95, 565/3859=88...(7) H LEU 68 - QB GLU 414 far 0 99 0 - 6.9-42.2 H LEU 89 - QB GLU 114 far 0 100 0 - 7.3-9.4 H LEU 89 - QB GLU 414 far 0 100 0 - 7.7-49.0 H GLY 127 - QB GLU 114 far 0 92 0 - 9.0-19.2 H ALA 116 - QB GLU 414 far 0 100 0 - 9.2-50.5 H LEU 68 - QB GLU 114 far 0 99 0 - 9.4-15.5 H GLN 59 - QB GLU 114 far 0 92 0 - 9.7-11.1 Violated in 2 structures by 0.01 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 2 out of 6 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 98 100 100 98 4.0-5.1 535/1277=66, 3875/2.5=56...(9) H GLY 110 + QB GLU 114 OK 94 95 100 99 2.5-4.8 537/3857=63...(15) H GLY 110 - QB GLU 414 far 5 95 5 - 4.8-54.0 H GLU 113 - QB GLU 414 far 0 100 0 - 6.5-49.9 H VAL 88 - QB GLU 414 far 0 63 0 - 7.3-47.0 H VAL 88 - QB GLU 114 far 0 63 0 - 9.3-11.9 Violated in 1 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.95: HA PRO 109 + HG3 GLU 114 OK 95 100 95 100 1.9-6.3 3867/1.8=83, 3856/2.5=82...(7) HA PRO 109 - HG3 GLU 414 far 5 100 5 - 2.6-74.5 HA SER 79 - HG3 GLU 114 far 0 85 0 - 8.9-20.1 HB2 SER 79 - HG3 GLU 114 far 0 85 0 - 9.2-18.1 HB2 SER 79 - HG3 GLU 414 far 0 85 0 - 9.2-73.5 Violated in 17 structures by 0.54 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.4-5.1 3857/2.5=86, 3868/1.8=76...(8) H SER 111 - HG3 GLU 414 far 5 100 5 - 4.4-71.1 H GLN 107 - HG3 GLU 114 far 0 98 0 - 7.6-12.7 H GLN 107 - HG3 GLU 414 far 0 98 0 - 8.6-74.4 Violated in 12 structures by 0.30 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.7-4.4 1276/1.8=84, 1277/2.5=82...(11) H LEU 118 - HG3 GLU 114 far 5 99 5 - 4.7-8.2 H GLU 114 - HG3 GLU 414 far 0 99 0 - 6.2-70.3 H ARG 123 - QG GLU 54 far 0 60 0 - 7.4-17.2 H GLN 82 - HG3 GLU 114 far 0 89 0 - 7.6-15.2 H LEU 118 - HG3 GLU 414 far 0 99 0 - 8.2-71.8 H ARG 123 - QG GLU 354 far 0 60 0 - 9.1-46.6 Violated in 2 structures by 0.06 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 10 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.7-5.1 1281/1.8=82, 3859/2.5=81...(10) H ARG 70 - HG3 GLU 414 far 0 89 0 - 6.3-61.4 H ALA 115 - HG3 GLU 414 far 0 99 0 - 6.4-69.8 H GLY 128 - QG GLU 54 far 0 99 0 - 8.9-26.2 H VAL 104 - QG GLU 54 far 0 83 0 - 9.1-20.4 H GLY 121 - HG3 GLU 114 far 0 81 0 - 9.3-12.7 H GLY 121 - QG GLU 54 far 0 83 0 - 9.5-15.6 H GLY 128 - HG3 GLU 114 far 0 98 0 - 9.5-23.3 H ARG 70 - HG3 GLU 114 far 0 89 0 - 9.6-18.5 H GLY 121 - QG GLU 354 far 0 83 0 - 10.0-44.5 Violated in 10 structures by 0.11 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.95: H GLU 113 + HG3 GLU 114 OK 83 99 85 99 3.7-6.7 535/3864=73, 3875/502=63...(6) H GLY 110 + HG3 GLU 114 OK 71 93 78 99 4.1-7.0 537/3863=62...(9) H GLY 110 - HG3 GLU 414 far 5 93 5 - 3.7-72.5 H GLU 113 - HG3 GLU 414 far 0 99 0 - 7.5-67.6 H VAL 88 - HG3 GLU 414 far 0 61 0 - 8.3-64.4 H VAL 88 - HG3 GLU 114 far 0 61 0 - 9.5-13.7 Violated in 5 structures by 0.06 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.99: HA PRO 109 + HG2 GLU 114 OK 99 100 100 99 1.8-5.7 3856/2.5=78, 3862/1.8=75...(6) HA PRO 109 - HG2 GLU 414 far 5 100 5 - 3.7-74.1 HA SER 79 - HG2 GLU 114 far 0 85 0 - 7.8-20.8 HB2 SER 79 - HG2 GLU 414 far 0 85 0 - 8.1-73.2 HB2 SER 79 - HG2 GLU 114 far 0 85 0 - 8.8-18.9 HA SER 79 - HG2 GLU 414 far 0 85 0 - 9.8-72.8 Violated in 14 structures by 0.39 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.0-4.9 3857/2.5=88, 3863/1.8=81...(8) H SER 111 - HG2 GLU 414 far 7 100 8 - 4.7-70.6 H GLN 107 - HG2 GLU 114 far 0 98 0 - 6.9-12.0 H GLN 107 - HG2 GLU 414 far 0 98 0 - 8.5-74.1 Violated in 2 structures by 0.06 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 2.0-3.9 1276=74, 1277/2.5=69...(11) H LEU 118 - HG2 GLU 114 far 0 98 0 - 5.4-8.5 H GLU 114 - HG2 GLU 414 far 0 95 0 - 6.2-70.3 H GLN 82 - HG2 GLU 114 far 0 99 0 - 6.6-16.2 H LEU 118 - HG2 GLU 414 far 0 98 0 - 9.3-71.3 Violated in 2 structures by 0.04 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 6 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.6-4.6 1281=92, 3859/2.5=79...(11) H ALA 115 - HG2 GLU 414 far 0 100 0 - 7.4-69.6 H ARG 70 - HG2 GLU 414 far 0 90 0 - 7.9-61.0 H VAL 104 - HG2 GLU 114 far 0 83 0 - 9.7-14.7 H GLY 128 - HG2 GLU 114 far 0 99 0 - 9.8-22.7 H GLN 91 - HG2 GLU 114 far 0 63 0 - 10.0-12.8 Violated in 7 structures by 0.07 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 6 assignments used, quality = 0.98: H GLU 113 + HG2 GLU 114 OK 93 95 100 98 3.4-6.0 536/3869=70, 3875/504=64...(6) H GLY 110 + HG2 GLU 114 OK 67 76 90 98 2.9-6.2 3.6/3867=58, 537/3868=51...(9) H GLY 110 - HG2 GLU 414 far 4 76 5 - 3.2-72.1 H GLU 113 - HG2 GLU 414 far 0 95 0 - 8.2-67.9 H VAL 88 - HG2 GLU 114 far 0 87 0 - 9.1-13.2 H VAL 88 - HG2 GLU 414 far 0 87 0 - 9.9-64.3 Violated in 2 structures by 0.04 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 118 + HA GLU 114 OK 39 100 58 68 4.3-5.7 574/577=43, 4.9/3882=29...(4) H GLU 114 - HA GLU 414 far 0 100 0 - 8.6-70.4 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 9 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.5 3.6=100 H GLY 128 - HA GLU 114 far 0 100 0 - 7.4-21.3 H ARG 70 - HA GLU 114 far 0 71 0 - 7.7-18.1 H ARG 70 - HA GLU 414 far 0 71 0 - 8.6-61.0 H GLY 121 - HA GLU 114 far 0 60 0 - 8.6-10.1 H GLN 91 - HA TYR 352 far 0 52 0 - 9.5-48.8 H GLN 91 - HA TYR 52 far 0 52 0 - 9.5-22.5 H GLY 128 - HA GLU 414 far 0 100 0 - 9.6-62.6 H ALA 115 - HA GLU 414 far 0 97 0 - 9.9-69.7 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.96: H ALA 116 + HA GLU 114 OK 96 100 100 96 4.0-4.7 565/3.6=53, 962=41...(8) H GLN 59 - HA TYR 52 far 0 58 0 - 7.7-10.3 H LEU 68 - HA GLU 414 far 0 99 0 - 8.6-58.9 H GLN 59 - HA GLU 114 far 0 92 0 - 8.8-10.6 H LEU 68 - HA GLU 114 far 0 99 0 - 9.0-17.7 H GLN 59 - HA TYR 352 far 0 58 0 - 9.0-49.5 H LEU 89 - HA GLU 114 far 0 100 0 - 9.5-11.8 Violated in 20 structures by 0.79 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HA GLU 114 OK 93 95 100 98 4.9-5.4 536/2.9=75, 543/3.6=52...(7) H GLY 110 - HA GLU 114 far 2 76 3 - 5.1-7.5 H GLY 110 - HA GLU 414 far 0 76 0 - 6.5-72.2 H GLU 113 - HA GLU 414 far 0 95 0 - 7.5-67.8 Violated in 20 structures by 0.80 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 1 out of 26 assignments used, quality = 0.22: QD1 ILE 100 + QG GLU 54 OK 22 66 63 53 3.2-14.1 3485/2190=26...(6) QG1 VAL 77 - HG3 GLU 114 far 12 100 13 - 3.5-22.0 QG2 ILE 100 - QG GLU 54 poor 10 98 35 30 3.5-14.6 237/2190=13, 1614/3380=6...(6) QD2 LEU 118 - HG3 GLU 114 far 10 98 10 - 2.4-8.8 QD1 LEU 118 - HG3 GLU 114 far 7 68 10 - 3.7-7.0 QD2 LEU 118 - HG3 GLU 414 far 5 98 5 - 4.9-45.1 QD1 ILE 100 - QG GLU 354 far 2 66 3 - 5.1-19.2 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 5.1-9.0 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 5.4-21.5 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 5.5-43.7 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 5.5-17.0 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.5-40.9 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 5.5-38.0 QG2 VAL 77 - HG3 GLU 114 far 0 83 0 - 5.7-19.9 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.2-9.8 QD1 LEU 93 - HG3 GLU 414 far 0 60 0 - 8.1-40.9 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 8.1-39.3 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 8.3-14.4 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 8.7-17.0 QG2 VAL 77 - HG3 GLU 414 far 0 83 0 - 8.8-44.7 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 8.9-14.8 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.3-16.4 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 9.5-15.3 QG1 VAL 77 - HG3 GLU 414 far 0 100 0 - 9.7-44.9 Violated in 19 structures by 1.81 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 17 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 81 - HG3 GLU 114 far 2 76 3 - 3.2-15.7 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 4.9-10.4 HG2 GLU 114 - HG3 GLU 414 far 0 100 0 - 4.9-72.1 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 5.5-40.3 HG2 GLU 76 - HG3 GLU 114 far 0 99 0 - 5.5-28.1 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 5.9-10.6 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 6.5-35.1 HG2 GLU 85 - HG3 GLU 414 far 0 100 0 - 7.0-70.8 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 7.4-20.9 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 8.2-13.9 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 8.5-24.1 HG2 GLU 67 - HG3 GLU 414 far 0 83 0 - 8.6-58.1 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 9.7-12.3 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 9.8-11.3 HG2 GLU 81 - HG3 GLU 414 far 0 76 0 - 9.9-72.6 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 10.0-42.4 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HG2 GLU 114 far 5 96 5 - 3.0-11.0 HG3 GLU 114 - HG2 GLU 414 far 0 100 0 - 4.9-72.1 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.0-10.3 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 5.3-8.9 HG3 GLU 76 - HG2 GLU 114 far 0 95 0 - 5.6-26.9 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 6.3-55.2 HG3 GLU 85 - HG2 GLU 414 far 0 96 0 - 7.5-70.6 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 8.8-12.9 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 9.0-68.6 HG3 GLU 67 - HG2 GLU 414 far 0 89 0 - 10.0-57.1 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 0 out of 18 assignments used, quality = 0.00: QG1 VAL 77 - HG2 GLU 114 far 17 100 18 - 3.5-22.1 QD2 LEU 118 - HG2 GLU 114 far 12 98 13 - 2.9-8.7 QD1 LEU 118 - HG2 GLU 114 far 7 68 10 - 3.5-6.9 QD1 LEU 93 - HG2 GLU 114 far 3 60 5 - 5.0-9.3 QD2 LEU 118 - HG2 GLU 414 far 0 98 0 - 5.6-44.7 QG2 VAL 77 - HG2 GLU 114 far 0 83 0 - 5.6-20.2 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 5.9-8.6 QD1 LEU 118 - HG2 GLU 414 far 0 68 0 - 6.1-43.4 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 6.4-37.7 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 7.7-13.4 QD1 LEU 93 - HG2 GLU 414 far 0 60 0 - 8.0-40.7 QG2 VAL 77 - HG2 GLU 414 far 0 83 0 - 8.4-44.5 QG1 VAL 77 - HG2 GLU 414 far 0 100 0 - 8.8-44.8 QG2 ILE 100 - HG2 GLU 114 far 0 99 0 - 9.3-15.4 QD2 LEU 86 - HG2 GLU 414 far 0 90 0 - 9.4-39.0 QD1 ILE 100 - HG2 GLU 114 far 0 68 0 - 9.6-14.5 Violated in 16 structures by 0.92 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 18 assignments used, quality = 0.93: QD2 LEU 118 + QB GLU 114 OK 80 98 85 96 2.8-6.2 3882/2.5=50...(13) QD1 LEU 118 + QB GLU 114 OK 64 68 100 94 3.7-4.9 ~3882=45, 3924/3856=32...(13) QG1 VAL 77 - QB GLU 114 poor 20 100 20 - 3.3-19.0 QD1 LEU 93 - QB GLU 114 far 6 60 10 - 4.4-7.6 QG1 VAL 88 - QB GLU 414 far 5 100 5 - 4.0-23.2 QG2 VAL 77 - QB GLU 114 far 4 83 5 - 5.4-17.2 QG1 VAL 88 - QB GLU 114 far 2 100 3 - 5.5-7.7 QD2 LEU 118 - QB GLU 414 far 2 98 3 - 5.6-29.5 QD1 LEU 118 - QB GLU 414 far 0 68 0 - 6.5-28.3 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 7.2-12.7 QD2 LEU 86 - QB GLU 414 far 0 90 0 - 7.5-24.3 QG1 VAL 77 - QB GLU 414 far 0 100 0 - 7.5-29.5 QG2 VAL 77 - QB GLU 414 far 0 83 0 - 7.6-29.3 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.3-12.5 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 8.4-12.3 QD1 LEU 93 - QB GLU 414 far 0 60 0 - 8.6-25.8 Violated in 1 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 8 assignments used, quality = 0.00: QG2 VAL 88 - HA GLU 414 far 0 98 0 - 5.9-36.1 QG1 VAL 119 - HA GLU 114 far 0 98 0 - 7.0-8.3 QG1 VAL 119 - HA TYR 52 far 0 65 0 - 7.3-13.4 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 8.0-26.7 QG2 VAL 88 - HA TYR 52 far 0 65 0 - 8.1-17.0 QG2 VAL 88 - HA GLU 114 far 0 98 0 - 8.7-11.1 QG2 VAL 88 - HA TYR 352 far 0 65 0 - 9.9-23.8 Violated in 20 structures by 2.36 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 21 assignments used, quality = 0.44: QD2 LEU 118 + HA GLU 114 OK 44 63 85 83 3.6-7.1 1278/2.9=30, 1681/5.0=24...(9) QG1 VAL 77 - HA GLU 114 far 2 90 3 - 5.5-22.2 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 6.0-37.7 QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.1-7.4 QD2 LEU 118 - HA GLU 414 far 0 63 0 - 7.1-44.9 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.2-8.8 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 7.3-14.9 QG2 VAL 77 - HA GLU 114 far 0 100 0 - 7.7-20.1 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 7.8-15.4 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 7.8-25.7 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 7.9-27.7 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 8.2-15.2 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 8.5-30.4 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.6-13.9 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.8-10.1 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.1-14.7 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.3-13.5 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 9.4-12.8 QD2 LEU 86 - HA GLU 414 far 0 100 0 - 9.7-38.9 QQG VAL 104 - HA GLU 414 far 0 92 0 - 9.8-25.6 Violated in 13 structures by 0.78 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 2.0-4.3 2.1/3960=71, 3959=66...(15) QG1 VAL 119 + HA ALA 115 OK 56 92 93 66 3.4-4.8 3959=30, 3969/584=24...(6) QG2 VAL 88 - HA ALA 415 far 0 92 0 - 8.1-34.7 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 8.3-10.5 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 8.6-11.1 Violated in 2 structures by 0.01 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 22 assignments used, quality = 0.95: QD2 LEU 118 + HA ALA 115 OK 88 92 100 97 2.3-3.8 2.1/3942=53, 3937=39...(18) QD1 LEU 118 + HA ALA 115 OK 57 61 100 94 1.7-2.1 3942=54, 2.1/3937=32...(17) QD1 LEU 93 - HA ALA 115 poor 15 53 28 - 3.7-6.0 QD1 LEU 118 - HA ALA 116 far 3 68 5 - 4.6-5.8 QD1 LEU 93 - HA ALA 116 far 2 60 3 - 4.4-8.5 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 4.9-8.2 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.0-8.6 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.4-6.1 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 5.7-10.4 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 5.8-9.7 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 6.1-9.0 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 6.3-9.1 QG1 VAL 77 - HA ALA 115 far 0 95 0 - 6.8-23.2 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.0-9.4 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.3-9.9 QG1 VAL 88 - HA ALA 415 far 0 95 0 - 8.6-36.7 QD2 LEU 86 - HA ALA 115 far 0 82 0 - 8.8-14.6 QG1 VAL 77 - HA ALA 415 far 0 95 0 - 8.8-43.4 QG2 VAL 77 - HA ALA 415 far 0 75 0 - 9.1-43.4 QG2 VAL 77 - HA ALA 115 far 0 75 0 - 9.3-21.3 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 9.6-33.6 QD2 LEU 118 - HA ALA 415 far 0 92 0 - 9.8-43.6 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 62 + HA ALA 116 OK 87 92 95 100 1.6-6.6 1619/2.1=96, 978/2.9=68...(21) QD1 LEU 62 + HA ALA 115 OK 54 84 65 100 4.2-8.9 978/3.6=61, 1288/3.0=60...(11) QD1 LEU 62 - HA ALA 416 far 5 92 5 - 4.1-33.5 QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.8-36.4 Violated in 1 structures by 0.10 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + HA ALA 116 OK 92 97 95 100 3.8-8.4 ~1619=85, 1618/2.1=77...(22) QD2 LEU 62 + HA ALA 115 OK 85 89 95 100 4.8-10.0 1678/2.1=84, 977/3.6=59...(12) QD2 LEU 62 - HA ALA 416 far 5 97 5 - 4.2-32.3 QD2 LEU 62 - HA ALA 415 far 2 89 3 - 6.7-35.2 QD1 LEU 73 - HA ALA 415 far 0 82 0 - 9.4-33.9 Violated in 1 structures by 0.15 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 2 out of 23 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 2.1-4.0 3698/3.0=44, 1682/2.1=43...(20) HB2 LEU 62 + HA ALA 116 OK 20 94 23 95 3.5-7.5 ~1619=38, ~1618=36...(13) HG LEU 89 - HA ALA 115 far 2 68 3 - 5.1-9.8 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.4-8.4 HG2 ARG 70 - HA ALA 115 far 0 95 0 - 6.6-20.6 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 7.0-8.8 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.2-13.3 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.3-10.1 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.4-10.6 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 7.5-59.0 QD LYS 80 - HA ALA 115 far 0 90 0 - 7.6-20.2 HG LEU 89 - HA ALA 116 far 0 61 0 - 7.7-11.3 HG2 ARG 70 - HA ALA 415 far 0 95 0 - 7.7-61.6 QB LEU 84 - HA ALA 415 far 0 100 0 - 7.8-47.1 QE MET 83 - HA ALA 115 far 0 90 0 - 8.6-17.1 QD LYS 80 - HA ALA 415 far 0 90 0 - 8.6-50.4 QE MET 83 - HA ALA 415 far 0 90 0 - 8.8-37.2 QB LEU 84 - HA ALA 115 far 0 100 0 - 9.1-13.1 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 9.3-14.3 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 9.4-62.6 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.8-12.3 HG2 ARG 78 - HA ALA 415 far 0 97 0 - 9.9-69.8 HG2 ARG 70 - HA ALA 116 far 0 87 0 - 9.9-19.6 Violated in 0 structures by 0.00 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 22 assignments used, quality = 0.97: HG LEU 118 + HA ALA 115 OK 91 92 100 99 1.8-2.4 2.1/3942=76, 2.1/3937=55...(12) HG LEU 118 + HA ALA 116 OK 63 84 100 75 4.4-5.2 1293/3.6=43, 974/2.9=37...(5) QB ALA 61 - HA ALA 116 far 5 61 8 - 5.2-8.9 QB ALA 61 - HA ALA 416 far 0 61 0 - 6.3-28.5 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.4-8.9 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.4-7.7 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 6.8-10.3 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.1-8.1 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.3-9.4 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.4-8.3 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.4-9.0 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.5-8.1 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 8.0-64.2 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 8.1-10.7 QB ALA 61 - HA ALA 115 far 0 68 0 - 8.3-11.8 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 8.6-11.4 HB2 ARG 74 - HA ALA 115 far 0 100 0 - 9.1-24.5 HB3 GLU 125 - HA ALA 116 far 0 82 0 - 9.3-15.1 HB3 GLU 113 - HA ALA 415 far 0 100 0 - 9.5-67.7 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.5-56.3 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.7-12.4 HB2 LEU 65 - HA ALA 115 far 0 65 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 3 out of 17 assignments used, quality = 0.99: HG2 PRO 109 + HA ALA 115 OK 91 92 100 99 2.0-4.8 1.8/3887=47, ~3686=30...(17) HB3 PRO 58 + HA ALA 116 OK 77 82 95 99 1.5-6.8 2138/2.1=55, 1.8/2136=46...(20) QB GLU 114 + HA ALA 115 OK 69 76 100 91 3.8-4.6 3859/3.0=39, ~1281=21...(13) QB GLN 59 - HA ALA 116 poor 19 77 25 - 2.8-6.6 QB GLN 105 - HA ALA 115 far 0 100 0 - 5.7-9.5 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.1-11.6 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.2-7.0 QB GLN 59 - HA ALA 115 far 0 85 0 - 6.4-10.2 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.5-9.2 QB PRO 75 - HA ALA 115 far 0 100 0 - 6.6-22.9 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.9-7.5 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.3-8.2 QB PRO 75 - HA ALA 415 far 0 100 0 - 7.6-48.7 QB GLU 114 - HA ALA 415 far 0 76 0 - 7.8-52.5 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 8.1-10.0 QB GLN 105 - HA ALA 116 far 0 95 0 - 8.4-12.3 QB PRO 75 - HA ALA 116 far 0 95 0 - 9.8-23.0 Violated in 1 structures by 0.01 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 2 out of 17 assignments used, quality = 1.00: HB VAL 119 + HA ALA 116 OK 98 98 100 100 2.6-4.5 3960=96, 2.1/1759=55...(14) HG2 PRO 58 + HA ALA 116 OK 93 100 95 98 2.6-6.5 2.3/2136=50, ~2138=36...(18) HG3 GLU 114 - HA ALA 115 far 11 92 13 - 3.8-6.6 HB VAL 119 - HA ALA 115 far 2 92 3 - 5.1-7.4 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 5.2-9.5 HG3 GLU 114 - HA ALA 415 far 0 92 0 - 6.7-70.9 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 6.9-11.3 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 7.0-11.2 HG3 GLU 85 - HA ALA 115 far 0 95 0 - 7.2-12.5 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.7-9.7 QG GLU 54 - HA ALA 416 far 0 100 0 - 7.7-39.1 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 8.1-9.9 HG3 GLU 76 - HA ALA 115 far 0 68 0 - 8.3-28.2 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.7-14.5 HG3 GLU 67 - HA ALA 115 far 0 93 0 - 9.9-20.2 HG3 GLU 85 - HA ALA 415 far 0 95 0 - 10.0-68.5 HG3 GLU 67 - HA ALA 116 far 0 99 0 - 10.0-17.9 Violated in 2 structures by 0.03 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 4 out of 8 assignments used, quality = 1.00: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 2.0-3.6 117=93, 176/2.1=66...(19) QD PHE 92 + HA ALA 116 OK 75 93 83 98 3.9-5.4 3.8/117=50, ~1657=37...(18) HE22 GLN 59 + HA ALA 116 OK 58 97 63 96 2.0-5.9 856/2.1=60, ~850=46...(14) QD PHE 92 + HA ALA 115 OK 46 86 58 93 4.7-6.8 1687/2.1=54, ~1688=41...(12) HE22 GLN 107 - HA ALA 115 far 12 95 13 - 4.2-8.3 HZ PHE 92 - HA ALA 115 far 0 88 0 - 5.7-8.1 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.5-10.7 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 7.8-11.2 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 3 assignments used, quality = 0.94: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.0-3.7 2.2/117=84, 1657/2.1=71...(20) QE PHE 92 + HA ALA 115 OK 68 75 93 98 3.7-6.0 1688/2.1=55, ~1687=52...(14) QD PHE 50 - HA ALA 116 far 0 100 0 - 9.7-13.3 Violated in 1 structures by 0.01 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 3 out of 9 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.7-2.8 2.9=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 60 89 75 91 3.7-5.8 840/2.1=46, 4.3/2136=31...(14) H GLY 127 - HA ALA 115 far 0 81 0 - 8.1-17.7 H GLN 59 - HA ALA 115 far 0 81 0 - 8.5-10.4 H LEU 89 - HA ALA 115 far 0 95 0 - 8.5-10.9 H GLN 101 - HA ALA 116 far 0 97 0 - 8.6-10.4 H LEU 89 - HA ALA 116 far 0 100 0 - 9.1-11.3 H GLN 101 - HA ALA 115 far 0 91 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 3 out of 6 assignments used, quality = 1.00: H GLU 114 + HA ALA 115 OK 94 99 100 95 4.9-5.3 534/3.0=76, 1689/2.1=37...(8) H LEU 118 + HA ALA 115 OK 91 97 100 94 2.9-3.6 586=53, 3921/3942=41...(7) H LEU 118 + HA ALA 116 OK 81 89 100 90 4.0-4.8 574/3.6=65, 586=43...(5) H GLU 114 - HA ALA 116 far 0 93 0 - 6.5-6.9 H ARG 123 - HA ALA 116 far 0 79 0 - 8.1-9.1 H ARG 123 - HA ALA 115 far 0 87 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 2 out of 8 assignments used, quality = 0.99: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.9 3.0=100 H ALA 115 + HA ALA 116 OK 50 92 58 95 5.0-5.2 1285/2.1=61, 565/2.9=61...(9) H GLY 121 - HA ALA 116 far 0 91 0 - 5.7-6.7 H VAL 104 - HA ALA 115 far 0 97 0 - 6.9-8.7 H GLY 121 - HA ALA 115 far 0 97 0 - 7.0-7.9 H VAL 104 - HA ALA 116 far 0 91 0 - 7.7-9.9 H GLY 128 - HA ALA 115 far 0 90 0 - 7.9-19.0 H GLY 128 - HA ALA 116 far 0 82 0 - 8.1-18.7 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 2 out of 7 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.7-3.9 1624=91, 1294/2.9=78...(10) QG2 THR 56 + HA GLU 53 OK 60 70 93 93 4.2-6.8 ~2101=33, ~2120=32...(13) QG2 THR 56 - HA ALA 117 far 0 73 0 - 7.3-11.9 QB ALA 116 - HA ALA 417 far 0 96 0 - 8.7-38.4 QB ALA 116 - HA GLU 353 far 0 93 0 - 9.0-26.3 QB ALA 116 - HA GLU 53 far 0 93 0 - 9.9-12.2 HG3 GLN 91 - HA GLU 53 far 0 79 0 - 9.9-23.3 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 11 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.5-2.6 3.0=100 QB ARG 70 - HA ALA 117 far 0 100 0 - 6.5-19.2 HB VAL 104 - HA ALA 117 far 0 97 0 - 7.3-9.8 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 7.6-13.0 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.6-9.2 QG PRO 75 - HA ALA 117 far 0 97 0 - 7.8-24.6 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.9-8.9 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.1-9.9 QB ARG 123 - HA GLU 53 far 0 98 0 - 9.2-15.5 HG LEU 93 - HA ALA 117 far 0 83 0 - 9.4-13.1 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.57: HB3 ASP 120 + HA ALA 117 OK 57 60 98 97 4.3-5.2 1.8/1492=73, 1485=58...(5) HG2 GLN 64 - HA ALA 117 far 0 78 0 - 6.4-15.0 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 8.7-11.5 Violated in 20 structures by 1.07 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASP 120 + HA ALA 117 OK 99 100 100 99 2.9-3.8 1492=91, 1.8/1485=70...(5) QB TYR 52 + HA GLU 53 OK 65 79 100 81 4.7-4.9 ~2073=26, ~799=26...(9) Violated in 1 structures by 0.01 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.52: HG2 GLN 64 + QB ALA 63 OK 52 54 100 97 2.5-4.3 907/3.7=54, 895/3.0=42...(10) HB3 ASP 120 - QB ALA 117 far 4 78 5 - 5.5-6.3 HB3 ASP 120 - QB ALA 63 far 2 43 5 - 2.8-11.3 HG2 GLN 64 - QB ALA 117 far 0 92 0 - 6.3-13.5 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 8.7-32.0 HA ARG 44 - QB ALA 117 far 0 99 0 - 9.8-20.0 Violated in 1 structures by 0.01 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 61 - HA ALA 117 far 0 71 0 - 6.4-11.6 H ALA 61 - HA GLU 53 far 0 67 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 71 - HA ALA 117 far 0 99 0 - 8.4-25.1 Violated in 20 structures by 18.90 A. Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 71 - QB ALA 117 far 0 99 0 - 6.0-21.5 HE21 GLN 71 - QB ALA 63 far 0 61 0 - 6.7-11.0 H GLU 85 - QB ALA 417 far 0 100 0 - 8.6-41.0 Violated in 20 structures by 6.66 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.96: H ASP 120 + HA ALA 117 OK 82 96 100 85 3.7-4.3 625=54, 1494/1485=44 H ALA 55 + HA GLU 53 OK 79 100 100 79 3.4-3.9 810/3.0=32, 4.7/718=29...(7) Violated in 17 structures by 0.06 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 71 - HB2 LEU 118 far 0 100 0 - 7.8-27.7 Violated in 20 structures by 20.87 A. Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.94: H GLY 121 + HB2 LEU 118 OK 83 87 100 95 5.0-5.9 1857/3.0=77, 3909/1.8=43...(7) H VAL 104 + HB2 LEU 118 OK 67 87 80 97 4.8-8.0 ~3586=47, ~3941=39...(9) H GLY 128 - HB2 LEU 118 poor 20 99 20 - 4.5-15.2 H ALA 115 - HB2 LEU 118 far 5 100 5 - 5.2-7.5 Violated in 18 structures by 0.36 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 8 assignments used, quality = 0.00: H GLN 82 -?HB3 LEU 73 far 1 47 3 - 5.4-14.8 HE21 GLN 71 - HB3 LEU 118 far 0 100 0 - 9.4-27.5 Violated in 20 structures by 2.23 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.95: H GLY 121 + HB3 LEU 118 OK 83 87 100 96 4.9-5.8 1857/3.0=77, 3907/1.8=44...(7) H VAL 104 + HB3 LEU 118 OK 71 87 83 99 4.5-8.2 3.0/3586=65, 3.3/3593=45...(10) H ALA 115 - HB3 LEU 118 far 12 100 13 - 4.7-7.4 H GLY 128 - HB3 LEU 118 far 12 99 13 - 4.3-16.0 Violated in 8 structures by 0.24 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 6 assignments used, quality = 0.00: HA ARG 108 - HG LEU 118 far 0 87 0 - 6.7-8.4 HA LEU 122 - HG LEU 118 far 0 95 0 - 7.0-9.1 HB2 SER 111 - HG LEU 118 far 0 96 0 - 8.2-10.6 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 8.3-10.1 HA ARG 123 - HG LEU 118 far 0 60 0 - 9.1-11.6 HA3 GLY 110 - HG LEU 418 far 0 89 0 - 9.9-72.5 Violated in 20 structures by 2.21 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 - HG LEU 118 far 5 96 5 - 5.4-7.0 Violated in 20 structures by 2.53 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.4-2.8 3916/2.1=71, 3921/2.1=67...(13) H GLU 114 - HG LEU 118 far 0 97 0 - 6.0-7.3 HE21 GLN 71 - HG LEU 118 far 0 76 0 - 9.6-25.0 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: H ALA 115 + HG LEU 118 OK 98 99 100 99 4.2-5.1 565/974=68, ~3942=48...(11) H GLY 121 + HG LEU 118 OK 80 97 88 95 5.2-6.1 619/888=59, 621/3943=45...(7) H VAL 104 - HG LEU 118 far 5 97 5 - 5.8-8.1 H GLY 128 - HG LEU 118 far 0 92 0 - 7.0-17.1 H ARG 70 - HG LEU 118 far 0 99 0 - 9.8-19.7 Violated in 5 structures by 0.07 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.2-3.9 2.7/3934=84, 4.0/3933=68...(13) HE22 GLN 59 - QD2 LEU 118 far 7 93 8 - 6.1-10.4 HZ PHE 92 - QD2 LEU 118 far 5 99 5 - 5.5-8.4 QD PHE 92 - QD2 LEU 118 far 2 87 3 - 6.0-8.1 Violated in 1 structures by 0.01 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 3 out of 4 assignments used, quality = 1.00: HE21 GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.3-5.2 2.7/3934=80, 1.7/3914=74...(14) H GLN 107 + QD2 LEU 118 OK 80 85 95 100 3.5-6.5 3.4/3933=73...(13) H SER 111 + QD2 LEU 118 OK 32 65 55 89 5.1-7.6 1261/3685=24...(14) H SER 111 - QD2 LEU 418 far 0 65 0 - 8.1-43.8 Violated in 0 structures by 0.00 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.8-4.0 3.0/887=69, 3921/2.1=64...(16) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.1-8.0 HE21 GLN 71 - QD2 LEU 118 far 0 76 0 - 6.3-22.2 H GLU 114 - QD2 LEU 418 far 0 97 0 - 7.9-43.3 H LEU 118 - QD2 LEU 418 far 0 99 0 - 10.0-44.5 Violated in 4 structures by 0.12 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 2 out of 7 assignments used, quality = 0.94: H ALA 115 + QD2 LEU 118 OK 84 99 85 100 3.9-6.2 3.0/3937=55, 1286=45...(19) H GLY 121 + QD2 LEU 118 OK 63 97 73 89 4.5-5.9 619/887=65, 3913/2.1=28...(6) H VAL 104 - QD2 LEU 118 far 14 97 15 - 3.7-7.4 H GLY 128 - QD2 LEU 118 far 11 92 13 - 4.3-14.0 H ARG 70 - QD2 LEU 118 far 0 99 0 - 6.5-17.7 H ARG 70 - QD2 LEU 418 far 0 99 0 - 8.2-35.7 H ALA 115 - QD2 LEU 418 far 0 99 0 - 9.1-42.8 Violated in 18 structures by 0.31 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-4.8 2.7/3936=92, 3914/2.1=86...(15) QD PHE 92 - QD1 LEU 118 lone 12 87 93 15 4.4-6.9 3892/3942=11, 148/3317=2 HZ PHE 92 - QD1 LEU 118 lone 10 99 63 16 5.2-8.3 627/1313=12, 182/3317=2 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 4 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-5.3 2.7/3936=84, 4.0/3935=69...(13) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 2.1-4.6 3.4/3935=79...(11) H SER 111 + QD1 LEU 118 OK 55 65 100 84 4.8-5.9 553/3924=36, 1265=19...(12) H SER 111 - QD1 LEU 418 far 0 65 0 - 8.5-42.3 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.2-3.6 3916/2.1=72, 3912/2.1=69...(14) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.7-6.3 HE21 GLN 71 - QD1 LEU 118 far 0 76 0 - 8.1-21.4 H GLU 114 - QD1 LEU 418 far 0 97 0 - 8.2-41.9 Violated in 1 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 2 out of 8 assignments used, quality = 0.99: H VAL 104 + QD1 LEU 118 OK 93 100 100 93 4.3-5.5 3.0/3941=67, ~3938=37...(9) H ALA 115 + QD1 LEU 118 OK 90 90 100 99 4.0-4.4 3.0/3942=71, 3917/2.1=40...(18) H GLY 128 - QD1 LEU 118 far 4 76 5 - 4.6-15.1 H GLY 121 - QD1 LEU 118 far 0 100 0 - 5.6-6.6 H ARG 70 - QD1 LEU 118 far 0 100 0 - 8.7-17.0 H ARG 70 - QD1 LEU 418 far 0 100 0 - 9.4-34.5 H LEU 73 - QD1 LEU 118 far 0 60 0 - 9.4-19.6 H ALA 115 - QD1 LEU 418 far 0 90 0 - 9.8-41.5 Violated in 2 structures by 0.01 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 - QD1 LEU 118 far 0 100 0 - 6.4-8.3 H LEU 62 - QD1 LEU 118 far 0 97 0 - 9.1-10.7 H GLN 64 - QD1 LEU 118 far 0 100 0 - 9.7-13.9 Violated in 20 structures by 2.60 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.96: HA PRO 109 + QD1 LEU 118 OK 96 100 100 97 2.2-3.7 3.6/3940=60, ~3689=32...(12) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 5.9-15.2 HA PRO 109 - QD1 LEU 418 far 0 100 0 - 8.3-45.2 HB2 SER 79 - QD1 LEU 418 far 0 96 0 - 8.6-44.7 HA SER 79 - QD1 LEU 118 far 0 96 0 - 9.4-20.7 Violated in 0 structures by 0.00 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 4.2-7.0 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 7.8-10.3 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.9-9.7 QG1 VAL 88 - HG LEU 418 far 0 65 0 - 9.5-37.4 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 9 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 4.2-7.0 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 4.3-9.4 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 7.8-10.3 QG1 VAL 77 - HG LEU 118 far 0 95 0 - 7.9-24.6 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.9-9.7 QG1 VAL 88 - HG LEU 418 far 0 98 0 - 9.5-37.4 QG1 VAL 77 - HG LEU 418 far 0 95 0 - 9.7-44.2 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 102 - HG LEU 118 far 0 81 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.0-2.5 3.2=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.4-8.3 HG3 ARG 78 - QD1 LEU 418 far 0 96 0 - 7.4-41.5 HG3 ARG 78 - QD1 LEU 118 far 0 96 0 - 9.4-23.7 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 13 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 122 - QD2 LEU 118 far 10 100 10 - 2.5-7.7 HB VAL 104 - QD2 LEU 118 far 10 65 15 - 1.8-6.4 HB3 ARG 103 - QD2 LEU 118 far 4 78 5 - 4.0-8.9 HB2 ARG 74 - QD2 LEU 118 far 0 89 0 - 5.8-22.6 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 6.7-11.2 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 7.0-9.7 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.1-10.0 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 7.6-11.8 HB2 ARG 74 - QD2 LEU 418 far 0 89 0 - 8.2-37.5 HB2 LEU 65 - QD2 LEU 118 far 0 99 0 - 8.4-12.8 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 8.7-42.5 HB2 LEU 65 - QD2 LEU 418 far 0 99 0 - 9.7-35.9 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 2 out of 13 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 + QD1 LEU 118 OK 24 65 70 52 3.4-4.4 3.0/3941=27, ~3938=12...(6) HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.8-7.1 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 5.6-7.6 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.9-7.6 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 6.5-9.0 HB2 ARG 74 - QD1 LEU 118 far 0 89 0 - 6.5-22.0 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.0-8.7 HB2 ARG 74 - QD1 LEU 418 far 0 89 0 - 8.1-36.3 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 8.7-41.2 HB3 GLU 81 - QD1 LEU 418 far 0 100 0 - 9.0-42.7 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 9.4-12.3 HB2 LEU 65 - QD1 LEU 118 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 3 out of 15 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 2.0-2.8 3.2=85, 3.0/886=38...(12) HG2 PRO 109 + QD1 LEU 118 OK 82 92 95 94 1.7-4.6 2.3/3940=44, 3.8/3924=25...(20) QB GLU 114 + QD1 LEU 118 OK 58 99 80 73 3.7-4.9 3856/3924=22, ~3882=21...(13) QB GLN 105 - QD1 LEU 118 far 3 68 5 - 3.9-6.2 QB GLU 67 - QD1 LEU 118 far 0 100 0 - 5.7-15.4 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 6.5-10.0 QB GLU 114 - QD1 LEU 418 far 0 99 0 - 6.5-28.3 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 7.2-11.3 QB GLU 67 - QD1 LEU 418 far 0 100 0 - 7.2-18.8 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.6-8.9 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 8.1-10.5 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 8.5-11.2 QB GLN 71 - QD1 LEU 118 far 0 83 0 - 8.6-19.4 QB GLU 85 - QD1 LEU 418 far 0 100 0 - 9.5-26.6 HG3 MET 83 - QD1 LEU 418 far 0 60 0 - 9.8-38.8 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 17 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.0-3.2 3.2=100 QB GLU 114 + QD2 LEU 118 OK 66 95 85 82 2.8-6.2 2.5/3882=28, 3880=24...(12) HG2 PRO 109 + QD2 LEU 118 OK 35 81 45 97 3.2-5.9 2.3/3939=40, 2.3/3689=38...(20) QB GLU 67 - QD2 LEU 118 far 5 100 5 - 3.4-16.0 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 5.2-10.2 QB GLU 67 - QD2 LEU 418 far 0 100 0 - 5.6-20.0 QB GLU 114 - QD2 LEU 418 far 0 95 0 - 5.6-29.5 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 6.4-11.5 QB GLN 71 - QD2 LEU 118 far 0 93 0 - 6.9-20.1 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.4-10.0 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 8.8-11.8 HB3 GLN 64 - QD2 LEU 118 far 0 93 0 - 9.1-17.1 HB2 PRO 112 - QD2 LEU 418 far 0 60 0 - 9.2-39.0 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 9.3-23.0 QB GLN 71 - QD2 LEU 418 far 0 93 0 - 9.5-17.7 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 9.5-13.3 HG3 MET 83 - QD2 LEU 418 far 0 76 0 - 9.6-40.1 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 1 out of 10 assignments used, quality = 0.94: QB GLN 107 + QD2 LEU 118 OK 94 100 95 99 1.7-5.8 3935/2.1=71, 2.1/3934=63...(12) HB2 PRO 126 - QD2 LEU 118 far 10 97 10 - 4.3-14.6 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 6.4-11.8 HG3 GLU 76 - QD2 LEU 118 far 0 87 0 - 6.7-25.5 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 6.9-11.4 QB GLN 107 - QD2 LEU 418 far 0 100 0 - 9.3-30.7 HG3 GLU 76 - QD2 LEU 418 far 0 87 0 - 9.3-44.5 HB VAL 88 - QD2 LEU 418 far 0 81 0 - 9.4-39.0 HB2 GLN 64 - QD2 LEU 118 far 0 85 0 - 9.5-16.9 HB VAL 88 - QD2 LEU 118 far 0 81 0 - 9.9-12.7 Violated in 2 structures by 0.12 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 9 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.7-4.1 2.1/3933=73, 3936/2.1=69...(15) HG3 GLN 71 - QD2 LEU 118 far 0 97 0 - 5.7-21.3 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 7.1-11.6 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.7-10.9 HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 7.9-40.3 HG3 GLN 71 - QD2 LEU 418 far 0 97 0 - 8.6-33.2 HG2 GLU 81 - QD2 LEU 118 far 0 81 0 - 8.8-20.4 QG GLN 107 - QD2 LEU 418 far 0 100 0 - 9.0-31.9 HG2 GLU 81 - QD2 LEU 418 far 0 81 0 - 9.0-45.2 Violated in 1 structures by 0.02 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.93: QB GLN 107 + QD1 LEU 118 OK 93 100 95 98 1.6-4.9 3933/2.1=62, 2.1/3936=58...(13) HG3 GLU 76 - QD1 LEU 118 far 0 87 0 - 5.7-24.9 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 5.8-15.4 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 7.6-12.4 HG3 GLU 76 - QD1 LEU 418 far 0 87 0 - 7.9-43.3 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.4-9.9 HB VAL 88 - QD1 LEU 118 far 0 81 0 - 8.5-11.9 Violated in 1 structures by 0.08 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 9 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.9-3.6 2.1/3935=77, 3934/2.1=68...(16) HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 7.4-9.4 HG2 GLU 81 - QD1 LEU 418 far 0 81 0 - 7.7-43.8 HG3 GLN 71 - QD1 LEU 118 far 0 97 0 - 7.9-20.7 QG GLN 82 - QD1 LEU 118 far 0 99 0 - 8.2-15.6 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 8.5-11.4 HG2 GLU 81 - QD1 LEU 118 far 0 81 0 - 8.7-17.9 HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 9.6-39.0 HG3 GLN 71 - QD1 LEU 418 far 0 97 0 - 9.9-31.9 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 12 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 99 2.3-3.8 3942/2.1=77, 3884=41...(18) QA GLY 121 - QD2 LEU 118 poor 16 68 43 55 4.8-5.9 2.5/3917=25, ~3913=15...(5) QA GLY 127 - QD2 LEU 118 far 13 89 15 - 4.1-11.9 HA GLN 105 - QD2 LEU 118 far 8 76 10 - 4.9-7.2 QA GLY 106 - QD2 LEU 118 far 2 100 3 - 5.2-7.5 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.4-6.1 HA GLN 71 - QD2 LEU 118 far 0 63 0 - 6.1-22.1 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.6-8.1 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 7.3-9.7 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 7.4-9.8 HA GLN 71 - QD2 LEU 418 far 0 63 0 - 9.3-33.9 HA ALA 115 - QD2 LEU 418 far 0 93 0 - 9.8-43.6 Violated in 4 structures by 0.04 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 16 assignments used, quality = 0.86: HA VAL 104 + QD2 LEU 118 OK 86 89 100 97 1.7-5.4 3941/2.1=43, 3586/3.2=39...(14) QA GLY 128 - QD2 LEU 118 far 11 73 15 - 3.2-13.0 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 5.7-8.9 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 6.0-11.4 HA ARG 66 - QD2 LEU 118 far 0 93 0 - 6.5-14.5 HA2 GLY 110 - QD2 LEU 418 far 0 100 0 - 6.7-46.3 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.7-8.8 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 7.3-13.8 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 7.5-10.7 HA ARG 66 - QD2 LEU 418 far 0 93 0 - 7.9-37.3 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.6-10.5 HA LYS 80 - QD2 LEU 118 far 0 73 0 - 9.3-20.1 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 9.6-12.9 HA LYS 80 - QD2 LEU 418 far 0 73 0 - 9.6-42.4 HA GLU 113 - QD2 LEU 418 far 0 90 0 - 9.8-41.1 HA GLU 54 - QD2 LEU 118 far 0 89 0 - 9.8-14.2 Violated in 16 structures by 0.54 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.74: HD2 PRO 109 + QD2 LEU 118 OK 74 76 98 100 2.9-5.6 3940/2.1=87, 3.0/3689=47...(18) HA ARG 70 - QD2 LEU 118 far 0 78 0 - 6.6-18.5 HA ARG 70 - QD2 LEU 418 far 0 78 0 - 8.0-37.0 HD2 PRO 109 - QD2 LEU 418 far 0 76 0 - 9.9-45.0 Violated in 17 structures by 0.60 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.74: HD2 PRO 109 + QD1 LEU 118 OK 74 76 100 98 1.8-4.1 3939/2.1=52, 3.6/3924=42...(18) HA ARG 70 - QD1 LEU 118 far 0 78 0 - 8.4-17.9 HA ARG 70 - QD1 LEU 418 far 0 78 0 - 8.5-35.7 Violated in 2 structures by 0.03 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 13 assignments used, quality = 0.94: HA VAL 104 + QD1 LEU 118 OK 94 99 100 94 1.8-3.7 3586/3.2=38...(15) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 5.9-7.1 HA2 GLY 110 - QD1 LEU 418 far 0 63 0 - 6.9-45.0 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.3-7.6 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 7.3-10.2 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.7-8.9 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 7.9-11.5 HA LYS 80 - QD1 LEU 118 far 0 100 0 - 8.0-18.5 HA LYS 80 - QD1 LEU 418 far 0 100 0 - 8.3-41.3 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 8.5-11.0 HA ARG 66 - QD1 LEU 118 far 0 98 0 - 9.0-13.8 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 9.1-10.6 HA ARG 66 - QD1 LEU 418 far 0 98 0 - 9.2-36.0 Violated in 1 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 8 assignments used, quality = 0.92: HA ALA 115 + QD1 LEU 118 OK 92 99 100 93 1.7-2.1 3937/2.1=45, 3888/2.1=31...(16) QA GLY 106 - QD1 LEU 118 far 5 99 5 - 4.3-6.1 HA GLN 105 - QD1 LEU 118 lone 4 60 85 7 2.5-5.1 503/3919=3, 527/3920=3 HA ALA 116 - QD1 LEU 118 far 2 83 3 - 4.6-5.8 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 4.9-12.9 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 5.3-8.6 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 8.2-9.6 HA GLN 82 - QD1 LEU 118 far 0 99 0 - 8.9-15.9 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.76: HA VAL 119 + HG LEU 118 OK 76 100 100 77 3.2-5.8 ~1310=37, ~1311=36...(5) Violated in 16 structures by 0.84 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 96 - HA VAL 119 far 11 76 15 - 5.1-7.8 HB3 ARG 103 - HA VAL 119 far 11 85 13 - 5.0-7.1 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 7.1-9.9 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 8.2-10.8 QB ALA 61 - HA VAL 119 far 0 100 0 - 8.4-11.1 QB ALA 61 - HA VAL 419 far 0 100 0 - 9.1-30.0 Violated in 20 structures by 1.54 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HA VAL 119 OK 99 100 100 99 1.8-5.4 3953/3958=75...(12) HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 3.9-5.1 1879=97, 1.8/1882=82...(10) QB ALA 63 - HA VAL 119 far 3 63 5 - 6.0-14.2 Violated in 0 structures by 0.00 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 5 out of 8 assignments used, quality = 0.97: QG2 ILE 100 + HA VAL 119 OK 69 100 80 87 1.7-4.9 1610/3.2=48, 3.2/2730=27...(11) QD1 LEU 122 + HA VAL 119 OK 58 63 100 92 1.8-2.8 4006=51, 2.1/4002=41...(10) QD1 ILE 100 + HA VAL 119 OK 54 89 88 70 1.8-4.9 2730=30, ~3953=19...(7) QD2 LEU 122 + HA VAL 119 OK 36 60 65 92 3.0-5.0 2.1/4006=58, 2.1/4002=41...(10) QQG VAL 104 + HA VAL 119 OK 30 71 100 43 1.9-3.9 3591/3947=17...(5) QD2 LEU 118 - HA VAL 119 far 13 87 15 - 2.2-6.0 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.6-7.7 QG1 VAL 88 - HA VAL 119 far 0 97 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 3.9-5.2 3319/3958=89...(14) Violated in 5 structures by 0.02 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 3.6-4.8 1744/3958=95...(14) Violated in 0 structures by 0.00 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.6-2.8 1744=92, 2.1/3951=67...(17) Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.71: QD2 LEU 62 + QG1 VAL 119 OK 71 100 85 83 3.6-8.9 166/163=57, 147/151=34...(7) QD2 LEU 62 - QG1 VAL 419 far 5 100 5 - 5.0-09.9 Violated in 19 structures by 0.91 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.6-2.8 3319=87, 2.1/3949=62...(17) Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.90: HG LEU 96 + QG1 VAL 119 OK 79 85 95 99 2.3-4.7 2.1/3951=71, 2.1/3949=69...(9) HB2 LEU 122 + QG1 VAL 119 OK 53 99 60 89 3.9-5.3 1882/3958=36...(11) HG2 ARG 103 - QG1 VAL 119 far 2 78 3 - 4.3-8.0 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 7.8-11.8 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 9.0-11.5 QB ARG 66 - QG1 VAL 419 far 0 99 0 - 9.4-18.1 Violated in 10 structures by 0.21 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.94: HG12 ILE 100 + QG1 VAL 119 OK 94 100 100 94 1.8-4.1 3468/3951=44...(11) HB3 LEU 122 - QG1 VAL 119 far 7 99 8 - 5.1-6.3 QB ALA 63 - QG1 VAL 119 far 3 63 5 - 5.3-10.8 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 8.5-13.2 QG ARG 66 - QG1 VAL 419 far 0 93 0 - 9.4-17.2 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 9.7-07.8 Violated in 2 structures by 0.01 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 3 out of 11 assignments used, quality = 0.82: QB ARG 123 + QG2 VAL 119 OK 46 81 73 78 3.6-6.3 2.6/4025=67...(3) HG LEU 122 + QG2 VAL 119 OK 45 87 58 90 3.2-5.9 4002/3.2=43, ~4006=32...(9) HB VAL 104 + QG2 VAL 119 OK 40 95 95 44 3.5-5.6 3589/1754=42, ~3946=4 HG LEU 118 - QG2 VAL 119 poor 14 87 38 42 2.9-6.4 3943/3.2=40, 3888/1759=3 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 5.7-7.7 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.0-9.0 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.6-10.6 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 8.3-11.1 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.3-12.1 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 8.4-13.9 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 8.9-28.7 Violated in 5 structures by 0.06 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 2 out of 5 assignments used, quality = 0.87: HG LEU 96 + QG2 VAL 119 OK 72 85 85 100 3.3-5.5 2.1/1753=77, 2.1/1754=77...(11) HB2 LEU 122 + QG2 VAL 119 OK 55 99 60 93 3.5-5.6 1882/3.2=45...(9) HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 6.5-9.5 QB ARG 66 - QG2 VAL 119 far 0 99 0 - 8.6-12.4 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.4-12.6 Violated in 11 structures by 0.28 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.98: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 3.3-4.9 1491=84, 804/806=81...(7) QB TYR 52 + QG2 VAL 119 OK 84 100 85 99 4.9-11.9 2.3/250=90, 229/238=76...(7) QB TYR 52 - QG2 VAL 419 far 5 100 5 - 6.1-13.9 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 1.9-2.4 3.2=93, 2.9/3969=52...(14) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 116 + QG1 VAL 119 OK 98 98 100 100 2.0-4.3 3960/2.1=69, 1759/2.1=58...(15) HA ALA 115 + QG1 VAL 119 OK 44 81 88 62 3.4-4.8 3883=32, 584/3969=17...(6) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.2-8.3 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 7.5-9.3 Violated in 2 structures by 0.03 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.96: HA ALA 116 + HB VAL 119 OK 96 98 100 97 2.6-4.5 1759/2.1=56, 3890=47...(14) HA ALA 115 - HB VAL 119 far 0 81 0 - 5.1-7.4 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.2-11.3 Violated in 3 structures by 0.18 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.2-3.7 616=99, 3995/4006=80...(12) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 3 out of 5 assignments used, quality = 1.00: HZ PHE 92 + HB VAL 119 OK 99 99 100 100 2.7-4.5 174/2.1=95, 181/2.1=91...(14) QD PHE 92 + HB VAL 119 OK 43 83 53 100 5.4-6.9 151/2.1=71, ~163=64...(13) HE22 GLN 59 + HB VAL 119 OK 30 90 53 64 2.5-7.2 3976/2.1=16...(8) HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.6-9.7 HE22 GLN 64 - HB VAL 119 far 0 65 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 1 assignment used, quality = 0.99: H VAL 119 + HB VAL 119 OK 99 100 100 99 2.2-3.6 1312/2.1=75, 1309=70...(10) Violated in 3 structures by 0.02 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 1.9-2.8 806/2.1=67, 3970/2.1=65...(11) H ALA 55 - HB VAL 119 far 0 100 0 - 10.0-14.8 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 3 assignments used, quality = 0.98: H VAL 119 + QG1 VAL 119 OK 98 99 100 100 1.8-3.0 1312=96, 3967/2.1=49...(13) H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.1-15.3 H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.5-9.8 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 3 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 3.4-3.9 807=94, 3968/2.1=74...(11) H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.8-14.0 H ALA 55 - QG1 VAL 419 far 0 100 0 - 9.3-30.7 Violated in 0 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.99: QD PHE 92 + QG1 VAL 119 OK 94 97 98 99 3.5-5.0 2.2/163=66, 3.8/174=44...(16) HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 1.9-3.4 174=92, 2.2/163=66...(17) HE22 GLN 59 - QG1 VAL 119 far 12 99 13 - 3.1-7.4 HE22 GLN 107 - QG1 VAL 119 lone 6 99 43 15 4.3-6.6 627/1312=13, 503/3883=2 H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.1-6.5 Violated in 1 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 1.8-3.5 163=99, 2.2/174=69...(20) Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.91: QE TYR 52 + QG2 VAL 119 OK 91 96 95 100 1.9-10.8 238=94, 2.2/250=77...(20) QE TYR 52 - QG2 VAL 419 far 5 96 5 - 2.9-16.4 Violated in 2 structures by 0.35 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.91: QE TYR 52 + QG1 VAL 119 OK 91 96 95 100 2.1-11.7 238/2.1=95, 240/3949=83...(13) QE TYR 52 - QG1 VAL 419 far 5 96 5 - 3.2-15.7 Violated in 1 structures by 0.34 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 3 out of 5 assignments used, quality = 0.98: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 1.8-3.7 181=89, 174/2.1=75...(17) QD PHE 92 + QG2 VAL 119 OK 63 97 65 100 3.9-5.8 151/2.1=65, 2.2/3977=58...(18) HE22 GLN 59 + QG2 VAL 119 OK 36 99 50 72 3.2-6.7 164/841=26, 866/2156=23...(9) HE22 GLN 107 - QG2 VAL 119 far 10 99 10 - 5.2-8.2 H LEU 96 - QG2 VAL 119 far 0 63 0 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.0-4.2 163/2.1=92, 2.2/181=85...(20) QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.1-4.9 616/3.2=85, 1328/2.1=82...(7) HE21 GLN 101 - QG2 VAL 119 poor 14 60 35 65 5.9-7.7 1201/1754=37...(4) HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 7.7-14.5 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.7-3.8 1312/2.1=83, 3967/2.1=74...(14) H GLN 91 - QG2 VAL 119 far 0 89 0 - 9.4-11.5 Violated in 17 structures by 0.06 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.7-3.2 806=95, 3968/2.1=72...(13) H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.2-12.4 H ALA 55 - QG2 VAL 419 far 0 100 0 - 7.7-30.5 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 5 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.7-2.9 2.9=100 HE21 GLN 64 - QA GLY 121 far 0 100 0 - 6.0-20.0 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.0-10.3 H LEU 122 - QA GLY 106 far 0 70 0 - 7.5-11.5 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 7.5-11.9 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.3 2.5=100 H VAL 104 - QA GLY 106 far 2 69 3 - 5.1-6.1 H VAL 104 - QA GLY 121 far 0 99 0 - 7.9-9.3 H GLY 121 - QA GLY 106 far 0 69 0 - 8.9-12.2 H ALA 115 - QA GLY 121 far 0 71 0 - 9.5-10.4 H ALA 115 - QA GLY 106 far 0 43 0 - 9.9-11.6 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 3.0=100 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.3-3.6 3.6=98, 603/3.0=58...(10) Violated in 8 structures by 0.01 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.1-2.5 1326=86, 1327/1.8=81...(22) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.4-3.7 3.9=100 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 2.2-3.0 1324=99, 3995/2.1=77...(18) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 7.7-13.5 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.9-4.7 593/1324=72, 3992/2.1=72...(16) H LEU 118 - HG LEU 122 far 3 100 3 - 5.5-7.8 Violated in 10 structures by 0.20 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H GLY 128 - HG LEU 122 far 15 99 15 - 4.3-14.2 Violated in 19 structures by 3.78 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.6-4.1 1324/2.1=91, 3995/2.1=79...(20) HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 6.8-10.8 H PHE 47 - QD2 LEU 86 far 0 78 0 - 7.3-23.2 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 7.9-12.8 H PHE 47 - QD2 LEU 386 far 0 78 0 - 8.9-25.3 Violated in 17 structures by 0.09 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 8 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.7-4.8 3989/2.1=72, 593/3991=58...(19) H GLN 82 - QD2 LEU 86 poor 18 65 28 - 2.4-9.7 H GLN 82 - QD2 LEU 386 far 5 65 8 - 4.1-39.3 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.5-8.2 H ALA 43 - QD2 LEU 86 far 0 48 0 - 7.6-23.4 H GLU 114 - QD2 LEU 86 far 0 77 0 - 8.4-13.5 H ALA 43 - QD2 LEU 386 far 0 48 0 - 9.5-25.6 H GLU 114 - QD2 LEU 386 far 0 77 0 - 9.5-37.4 Violated in 10 structures by 0.22 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.99: H ARG 103 + QD1 LEU 122 OK 96 99 100 96 3.1-4.0 5.4/4007=40...(22) H ILE 100 + QD1 LEU 122 OK 85 100 100 85 4.4-5.5 3.0/4005=44...(16) Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 2.8-3.7 1324/2.1=75...(19) HE21 GLN 64 - QD1 LEU 122 far 0 100 0 - 9.7-18.3 Violated in 13 structures by 0.08 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 - QD1 LEU 122 lone 2 99 25 7 4.5-12.7 ~4003=4, 1885/3.2=2 H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.8-9.0 Violated in 20 structures by 2.43 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 3 assignments used, quality = 0.00: H SER 79 - QD2 LEU 86 far 17 100 18 - 5.1-11.4 H SER 79 - QD2 LEU 386 far 10 100 10 - 4.9-41.6 H LEU 68 - QD2 LEU 86 far 0 60 0 - 7.9-18.3 Violated in 20 structures by 3.21 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 poor 12 100 25 48 2.7-7.6 4013/4014=13...(10) QB ALA 63 - HB2 LEU 122 far 0 65 0 - 7.1-16.4 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HB3 LEU 122 OK 21 81 43 60 3.4-6.0 4012/3.2=14, ~4008=11...(14) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.2-11.3 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.9-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 44 65 85 80 1.8-6.3 4011/3.2=24, 568/1.8=18...(17) HB3 GLU 125 - HB3 LEU 122 far 10 99 10 - 4.4-9.4 HB VAL 104 - HB3 LEU 122 far 10 78 13 - 4.8-7.2 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 6.5-9.0 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.3-10.3 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 122 far 0 100 0 - 5.4-9.3 QB ALA 63 - HA LEU 122 far 0 65 0 - 7.8-17.7 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HG LEU 122 OK 99 100 100 100 1.9-4.1 4006/2.1=87, 616/1324=69...(11) Violated in 1 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.9-5.2 2.9/1324=89, 3607=68...(17) QA GLY 127 - HG LEU 122 poor 10 95 25 44 3.3-11.4 ~3996=42, ~1885=3 QA GLY 106 - HG LEU 122 far 0 100 0 - 7.2-9.8 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.3-9.4 HA GLN 105 - HG LEU 122 far 0 85 0 - 8.6-11.1 Violated in 12 structures by 0.37 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.74: HA LEU 118 + HG LEU 122 OK 74 100 83 90 3.1-6.5 3.0/4017=68, 619/1318=43...(4) HA ARG 103 - HG LEU 122 far 0 96 0 - 6.0-7.7 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 8.4-13.9 HA GLU 60 - HG LEU 122 far 0 60 0 - 9.4-17.7 Violated in 11 structures by 0.66 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.96: HA ILE 100 + QD1 LEU 122 OK 86 96 100 90 1.8-3.6 3551/4007=26...(23) QA GLY 121 + QD1 LEU 122 OK 68 78 88 99 4.5-5.4 2.9/3995=66, ~1324=38...(14) HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.7-7.6 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.9-10.7 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.92: HA VAL 119 + QD1 LEU 122 OK 92 100 100 93 1.8-2.8 4002/2.1=48, 616/3995=41...(11) Violated in 0 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 1.9-4.4 4008/2.1=77, 3546=27...(25) HD3 PRO 97 - QD1 LEU 122 poor 8 100 28 31 4.6-7.3 3377/4013=11...(5) QD ARG 124 - QD1 LEU 122 far 0 87 0 - 7.2-9.6 Violated in 6 structures by 0.06 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 13 assignments used, quality = 0.95: QD ARG 103 + QD2 LEU 122 OK 95 100 100 95 1.9-3.9 4007/2.1=54, 2.5/4012=28...(22) HA LEU 73 - QD2 LEU 86 far 7 72 10 - 4.7-16.0 HA LEU 73 - QD2 LEU 386 far 4 72 5 - 3.1-33.3 HD2 ARG 108 - QD2 LEU 86 far 1 48 3 - 3.6-18.1 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 5.5-13.9 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.7-9.3 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 6.1-21.4 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 6.4-9.0 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 7.4-31.0 HB2 PHE 47 - QD2 LEU 386 far 0 44 0 - 8.5-26.7 HB2 PHE 50 - QD2 LEU 86 far 0 69 0 - 9.5-22.7 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.9-23.8 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 10.0-14.8 Violated in 3 structures by 0.02 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 2 out of 9 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 1.9-2.3 3.2=97, 1.8/4012=50...(23) HG12 ILE 100 + QD2 LEU 122 OK 30 100 53 57 2.2-6.8 4013/2.1=22, 4016/2.1=8...(16) ?HB3 LEU 73 - QD2 LEU 86 far 4 34 13 - 3.7-14.8 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 5.5-18.4 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 6.6-14.4 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 6.7-17.4 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 6.9-12.6 QB ALA 63 - QD2 LEU 122 far 0 65 0 - 7.7-15.6 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 18 assignments used, quality = 1.00: HG LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD2 LEU 122 OK 64 83 95 81 1.8-4.1 3.4/4008=25, 4015/2.1=17...(20) HB3 GLU 81 - QD2 LEU 86 far 12 78 15 - 3.7-11.4 HB VAL 104 - QD2 LEU 122 far 6 60 10 - 3.7-6.2 HB3 GLU 125 - QD2 LEU 122 far 5 100 5 - 3.8-8.6 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 4.2-32.5 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 5.2-39.0 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.9-8.0 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.4-9.0 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.0-10.8 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 7.1-14.7 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 7.3-10.9 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 7.6-22.3 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 8.1-16.5 QB ARG 46 - QD2 LEU 386 far 0 71 0 - 8.5-09.1 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 9.2-11.7 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 10.0-36.5 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 2 out of 11 assignments used, quality = 0.98: HB2 LEU 122 + QD2 LEU 122 OK 95 96 100 99 3.0-3.2 3.2=71, 4014/2.1=64...(20) HG2 ARG 103 + QD2 LEU 122 OK 52 65 95 84 2.0-4.4 2.5/4008=37, 3.0/4011=18...(17) HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 4.4-12.6 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 4.9-38.1 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 5.7-12.8 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.8-10.2 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 6.9-14.1 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 7.5-11.1 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 7.7-18.5 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.0-11.0 HB3 PRO 109 - QD2 LEU 386 far 0 46 0 - 9.9-39.1 Violated in 9 structures by 0.07 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.4-2.7 3.2=83, 1.8/4014=78...(23) HG12 ILE 100 + QD1 LEU 122 OK 51 99 83 62 2.1-4.8 4.2/4005=13, 4010/2.1=13...(17) HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.3-7.2 QB ALA 63 - QD1 LEU 122 far 0 83 0 - 6.5-13.8 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 6 assignments used, quality = 0.82: HB2 LEU 122 + QD1 LEU 122 OK 82 85 100 97 1.9-2.3 3.2=55, 1.8/4013=35...(22) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.4-7.7 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 5.8-8.8 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 8.3-10.7 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 8.7-09.4 QB ARG 66 - QD1 LEU 122 far 0 99 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 3 out of 7 assignments used, quality = 0.99: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD1 LEU 122 OK 45 65 95 73 1.9-3.4 4011/2.1=18, 3.4/4007=16...(20) HB VAL 104 + QD1 LEU 122 OK 26 78 98 35 1.8-3.8 456=12, 3.0/452=8...(8) HG LEU 118 - QD1 LEU 122 far 10 98 10 - 3.6-5.6 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.2-7.0 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.9-9.1 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.3-9.4 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 4 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 poor 18 99 28 66 2.2-7.7 4013/2.1=27, 4010/2.1=17...(12) HB2 LEU 96 - HG LEU 122 far 0 71 0 - 7.0-10.7 QB ALA 63 - HG LEU 122 far 0 83 0 - 7.2-16.9 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.42: HB3 LEU 118 + HG LEU 122 OK 42 76 70 79 3.4-7.5 3.0/4004=56, 1.8/534=26...(4) QB ALA 102 - HG LEU 122 far 0 100 0 - 7.3-8.8 Violated in 16 structures by 1.04 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HG LEU 122 far 10 100 10 - 3.2-5.7 QD1 ILE 100 - HG LEU 122 poor 10 97 35 28 3.0-6.4 2730/4002=11, ~4013=6...(7) Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 99 100 100 99 1.9-2.3 3.2=99 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 99 2.4-2.7 3.2=99 QD1 ILE 100 - HB3 LEU 122 poor 20 89 23 - 3.2-6.5 QQG VAL 104 - HB3 LEU 122 far 10 98 10 - 4.2-6.6 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + HA ARG 123 OK 99 99 100 100 2.2-5.8 3992/2.9=66, 3079/3.6=64...(18) QD1 LEU 122 + HA ARG 123 OK 98 99 100 99 4.6-5.7 ~3992=42, ~3989=41...(19) QD1 ILE 100 + HA ARG 123 OK 81 100 83 98 2.6-6.1 3484=77, 2729/1235=59...(14) QG2 ILE 100 + HA ARG 123 OK 54 71 88 86 2.4-6.3 3.2/3484=50, 4039/2.5=25...(11) QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 7.9-10.7 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB ILE 100 - QD ARG 123 poor 18 97 30 63 3.4-5.8 3.2/2729=30, 4037/2.5=8...(15) HB2 LEU 122 - QD ARG 123 far 14 78 18 - 3.6-7.2 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.1-7.6 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 6.8-10.0 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.5 2.6=100 HB VAL 104 - QD ARG 123 far 0 99 0 - 5.6-8.5 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 6.7-9.5 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 7.3-11.0 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 8.2-12.5 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 9.0-13.6 HG LEU 93 - QD ARG 123 far 0 73 0 - 9.0-12.2 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 119 + QD ARG 123 OK 90 99 98 93 1.8-5.0 1756=63, 1761/4027=40...(7) Violated in 3 structures by 0.14 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 3 out of 4 assignments used, quality = 0.99: QD1 ILE 100 + QD ARG 123 OK 96 97 100 100 2.1-3.8 2729=97, 3484/4.6=38...(18) QD1 LEU 122 + QD ARG 123 OK 47 100 85 56 3.9-6.2 933/4.6=14, 1302/612=14...(12) QD2 LEU 122 + QD ARG 123 OK 38 100 55 70 4.0-7.2 3992/4041=41...(11) QQG VAL 104 - QD ARG 123 lone 1 100 35 2 5.0-6.8 431/4023=2 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.93: HA ASP 120 + QD ARG 123 OK 93 98 100 95 1.8-3.7 4032/2.5=47, 4031/2.6=45...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 6.3-9.9 Violated in 2 structures by 0.02 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 4 out of 6 assignments used, quality = 0.97: HB VAL 119 + QD ARG 123 OK 87 99 98 90 2.8-5.4 2.1/4025=80...(5) HG2 PRO 58 + QD ARG 123 OK 50 100 90 56 2.7-6.1 1755/4025=30...(3) QG GLU 54 + QD ARG 123 OK 33 100 65 51 3.7-13.2 2190/4040=33, 3876/2729=26 HG2 PRO 97 + QD ARG 123 OK 23 81 83 34 3.2-6.1 3429/4040=20...(3) QG GLU 54 - QD ARG 423 far 5 100 5 - 5.1-29.0 HG3 GLU 67 - QD ARG 123 far 0 98 0 - 9.4-20.9 Violated in 3 structures by 0.04 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.5 2.6=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 2.5-3.8 4027/2.6=69, 4035/2.5=63...(6) HA GLU 125 - QB ARG 123 far 6 60 10 - 5.0-7.8 Violated in 0 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG3 ARG 123 OK 99 100 100 100 2.3-4.7 4027/2.5=81, 4035/1.8=76...(5) HA GLU 125 - HG3 ARG 103 far 0 72 0 - 6.1-15.9 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 7.6-10.1 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 9.9-12.5 Violated in 6 structures by 0.08 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.3-3.3 1232=100, 4034/1.8=75...(15) HA LEU 122 - HG3 ARG 103 far 2 83 3 - 5.0-8.2 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.1-7.0 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 6.3-9.4 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 7.7-10.5 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 10 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.3-3.7 1232/1.8=76, 1231=63...(14) HA LEU 122 - HG2 ARG 103 far 0 80 0 - 5.1-8.0 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.3-7.1 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 5.5-8.8 HA ARG 108 - HG LEU 86 far 0 81 0 - 7.1-18.4 HB2 SER 111 - HG LEU 86 far 0 71 0 - 7.6-12.8 HA PRO 75 - HG LEU 386 far 0 67 0 - 7.6-62.7 HA PRO 75 - HG LEU 86 far 0 67 0 - 7.7-14.8 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 8.5-10.9 HB2 SER 111 - HG LEU 386 far 0 71 0 - 9.1-62.7 Violated in 4 structures by 0.02 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.9-5.5 4032/1.8=76, 4027/2.5=74...(5) HA GLU 125 - HG2 ARG 103 far 1 54 3 - 5.2-14.2 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.9-10.0 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 9.2-12.1 Violated in 12 structures by 0.43 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 6 out of 11 assignments used, quality = 1.00: QD2 LEU 122 + HG3 ARG 103 OK 87 96 98 93 2.4-4.6 4008/2.5=51, 4012/1.8=29...(17) QD1 ILE 100 + HG3 ARG 123 OK 87 100 98 89 1.9-4.2 2729/2.5=47, 631/1.8=32...(13) QD1 LEU 122 + HG3 ARG 103 OK 79 97 88 93 2.9-5.0 4007/2.5=41, ~4008=28...(19) QG2 ILE 100 + HG3 ARG 123 OK 50 71 90 79 2.0-5.8 625/1.8=19, ~2729=17...(17) QD1 LEU 122 + HG3 ARG 123 OK 35 99 70 50 3.4-6.4 933/1232=11, 4026/2.5=10...(12) QD2 LEU 122 + HG3 ARG 123 OK 30 99 53 59 2.5-6.8 3992/4043=24...(10) QQG VAL 104 - HG3 ARG 103 far 2 98 3 - 3.8-6.5 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 4.8-7.7 QG2 ILE 100 - HG3 ARG 103 far 0 67 0 - 4.9-7.3 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 5.1-8.1 QG2 VAL 77 - HG3 ARG 403 far 0 93 0 - 9.9-45.5 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 3 out of 9 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 HB ILE 100 + HG3 ARG 123 OK 29 97 58 51 2.1-6.1 2.1/3554=8, ~2729=7...(15) HB2 LEU 122 - HG3 ARG 123 poor 7 78 38 23 3.1-7.0 4.5/4043=12, 566/1232=4...(6) HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 4.9-7.1 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.9-7.9 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 5.5-7.7 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 6.0-9.4 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 7.0-10.6 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 5 out of 15 assignments used, quality = 1.00: QD2 LEU 122 + HG2 ARG 103 OK 84 97 98 89 2.0-4.4 4008/2.5=45, 4011/3.0=21...(18) QD1 LEU 122 + HG2 ARG 103 OK 77 97 90 89 1.9-4.6 4007/2.5=35, ~4008=24...(20) QD1 ILE 100 + HG2 ARG 123 OK 72 97 83 90 2.0-5.3 2729/2.5=40, 631=39...(14) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 123 OK 32 100 55 59 2.5-7.0 3992/4044=21...(12) QD1 LEU 122 - HG2 ARG 123 poor 12 100 25 48 3.6-6.1 4026/2.5=9, 933/4.2=8...(13) QQG VAL 104 - HG2 ARG 103 far 5 96 5 - 4.2-6.5 QD2 LEU 86 - HG LEU 386 far 3 67 5 - 3.7-35.2 QD1 ILE 100 - HG2 ARG 103 far 2 91 3 - 4.4-7.6 ?HB3 LEU 73 - HG LEU 386 far 2 89 3 - 3.8-59.1 QG2 VAL 77 - HG LEU 86 far 2 75 3 - 3.8-15.0 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.5-7.3 QG2 VAL 77 - HG LEU 386 far 0 75 0 - 7.7-40.3 QQG VAL 104 - HG LEU 86 far 0 90 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 3 out of 6 assignments used, quality = 0.89: QD1 ILE 100 + QB ARG 123 OK 64 99 73 89 3.5-5.6 2729/2.6=48, 3484/2.5=35...(18) QG2 ILE 100 + QB ARG 123 OK 49 95 63 82 3.3-6.2 625/2.5=21, ~2729=18...(24) QD2 LEU 122 + QB ARG 123 OK 42 85 55 90 3.7-6.4 3079/4.0=37, 3992/3.5=29...(22) QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.9-6.0 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.0-7.9 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 6.6-9.5 Violated in 17 structures by 0.20 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + QD ARG 123 OK 92 99 95 98 2.8-12.4 238/4025=86...(6) QE TYR 52 - QD ARG 423 far 5 99 5 - 5.8-26.6 Violated in 4 structures by 0.40 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.6-4.3 4044/2.5=81, 4043/2.5=80...(14) H LEU 118 - QD ARG 123 far 0 99 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.3-4.9 3.0/4027=94, 806/4025=85...(7) H ALA 55 - QD ARG 123 far 10 97 10 - 6.4-13.0 H ALA 55 - QD ARG 423 far 0 97 0 - 8.5-43.6 Violated in 0 structures by 0.00 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.9-4.1 4044/1.8=78, 4048/2.5=74...(15) H ARG 123 - HG3 ARG 103 far 0 88 0 - 6.8-9.2 H LEU 118 - HG3 ARG 103 far 0 89 0 - 7.0-12.8 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.0-11.0 Violated in 1 structures by 0.00 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.9-4.0 4043/1.8=73, 4048/2.5=72...(13) H ARG 123 - HG2 ARG 103 far 0 86 0 - 6.3-9.0 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.5-12.7 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.9-10.8 Violated in 2 structures by 0.01 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 3.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-2.9 3.5=96, 3565/2.5=49...(15) H LEU 118 - QB ARG 123 far 0 76 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.1-2.9 3.4=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.89: HB2 ARG 124 + QD ARG 124 OK 89 99 100 90 2.0-2.8 1.8/4052=62, 3.4=54...(5) HB3 ARG 103 - QD ARG 124 far 0 71 0 - 9.2-14.0 Violated in 3 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.94: HB3 ARG 124 + QD ARG 124 OK 94 100 100 94 2.1-2.9 1.8/4051=70, 3.4=61...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.4-8.2 HB ILE 100 - QD ARG 124 far 0 92 0 - 8.3-12.0 Violated in 3 structures by 0.01 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 0 78 0 - 4.6-7.3 HB ILE 100 - QG ARG 124 far 0 92 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 7.7-13.1 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.7-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.6-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 6.7-11.9 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.5-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.72: QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 1.9-4.1 2.1/4062=92, 4064/1.8=81...(38) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 2.0-4.7 3331/3.0=80, 3513/1.8=77...(38) Violated in 1 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 9 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 59 64 100 92 2.2-3.0 3.0=52, ~437=24...(13) QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.2-7.1 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 4.9-6.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.2-8.2 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 7.1-12.7 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 7.9-13.5 HB3 PRO 58 - HB3 GLU 125 far 0 98 0 - 8.2-18.4 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.61: QD2 LEU 96 + HB3 GLN 101 OK 61 61 100 100 2.7-5.2 2.1/4065=91, 4060/1.8=83...(33) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 1.8-4.5 4062/1.8=80, 3331/3.0=79...(34) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.4-3.0 3.0=100 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 8.7-15.4 HA PRO 58 - HB3 GLU 125 far 0 92 0 - 9.7-18.7 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 10 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.7-9.9 HB2 ARG 74 - HG3 GLU 76 far 0 69 0 - 5.0-11.2 HB3 GLU 81 - HG3 GLU 76 far 0 83 0 - 6.7-17.1 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 7.2-14.5 HB3 GLU 113 - HG3 GLU 76 far 0 64 0 - 8.2-25.1 HG LEU 118 - QG GLU 125 far 0 100 0 - 8.4-13.1 HG LEU 118 - HG3 GLU 76 far 0 82 0 - 9.0-30.3 HB3 PRO 112 - HG3 GLU 76 far 0 43 0 - 9.7-22.2 HB VAL 104 - QG GLU 125 far 0 63 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 8 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.2-2.5 2.5=100 QG PRO 126 - QG GLU 125 poor 17 100 45 37 2.8-5.4 ~4082=9, ~4083=9...(8) QB PRO 75 - HG3 GLU 76 far 6 56 10 - 3.6-7.0 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 5.3-30.8 QB GLN 105 - HG3 GLU 376 far 0 43 0 - 5.9-51.9 QB GLN 105 - HG3 GLU 76 far 0 43 0 - 6.6-30.1 QB GLU 99 - QG GLU 125 far 0 83 0 - 8.0-12.2 HB3 PRO 58 - QG GLU 125 far 0 98 0 - 8.3-18.0 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 7 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 4.2-7.4 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.6-7.2 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 8.0-11.4 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 8.2-15.0 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 9.6-17.0 HB2 PRO 126 - HB3 GLN 101 far 0 71 0 - 10.0-22.2 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 6 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 4 59 8 - 3.9-8.2 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.3 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.3-11.9 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 8.8-17.3 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.6-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.2-3.6 4.1=87, 4074/1.8=74...(18) H GLY 127 - HB3 GLU 125 lone 3 89 40 9 3.6-7.9 4074/1.8=9 H GLN 59 - HB3 GLU 125 far 0 89 0 - 8.6-16.7 H GLN 101 - HB3 GLU 125 far 0 73 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-3.6 4.1=68, 4073/1.8=60...(20) H GLY 127 - HB2 GLU 125 lone 6 89 53 13 2.1-7.3 3.6/1059=9, 4073/1.8=4 H GLN 59 - HB2 GLU 125 far 0 89 0 - 8.8-17.7 Violated in 3 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.7 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.7 2.3=100 HA VAL 77 - HB2 PRO 109 far 0 78 0 - 6.1-27.3 HA PRO 109 - HB2 PRO 409 far 0 84 0 - 6.8-73.7 HB2 SER 79 - HB2 PRO 409 far 0 98 0 - 8.0-73.0 HA SER 79 - HB2 PRO 109 far 0 98 0 - 9.0-22.3 HA VAL 77 - HB2 PRO 409 far 0 78 0 - 9.4-71.2 HA PRO 126 - HB2 PRO 109 far 0 95 0 - 9.5-21.1 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.52 A): 2 out of 14 assignments used, quality = 1.00: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-4.0 3.0=100 HA2 GLY 110 + HB2 PRO 109 OK 73 97 80 94 4.2-5.9 3711/2.3=50, ~1255=29...(10) QA GLY 128 - HB3 PRO 126 far 11 73 15 - 3.9-8.0 HA2 GLY 110 - HB2 PRO 409 far 5 97 5 - 4.5-73.5 HA VAL 104 - HB3 PRO 126 far 4 89 5 - 4.8-17.5 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.0-8.8 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 5.8-19.1 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 6.2-8.0 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 6.3-8.4 HA LYS 80 - HB2 PRO 109 far 0 69 0 - 6.9-19.7 HA LYS 80 - HB2 PRO 409 far 0 69 0 - 7.8-69.1 HA GLU 81 - HB2 PRO 409 far 0 80 0 - 8.7-68.7 HA GLU 81 - HB2 PRO 109 far 0 80 0 - 8.8-17.9 HA ARG 66 - HB2 PRO 409 far 0 89 0 - 9.2-62.6 Violated in 20 structures by 0.20 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 6.6-9.7 HA VAL 88 - HB2 PRO 109 far 0 90 0 - 9.6-12.9 Violated in 9 structures by 0.01 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 + HD2 PRO 40 OK 27 38 93 76 5.3-6.3 ~1558=37, ~1562=33...(4) HA3 GLY 57 - HD2 PRO 126 far 0 93 0 - 9.0-19.2 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 9.1-30.1 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 2 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA3 GLY 57 - QG PRO 126 far 0 78 0 - 8.8-18.2 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 = 0.89: HA GLU 125 + HD3 PRO 126 OK 89 100 100 89 2.2-2.8 4083/1.8=65, 3.8=48...(8) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 125 + HD2 PRO 126 OK 92 100 100 92 1.9-2.5 4082/1.8=69, 3.8=51...(8) HA ASP 120 - HD2 PRO 126 far 0 60 0 - 6.8-11.9 Violated in 1 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 5 96 5 - 5.1-10.3 H GLN 105 - HB3 PRO 126 far 0 99 0 - 6.7-20.6 Violated in 20 structures by 4.08 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 7 71 10 - 3.9-7.8 HB2 PRO 98 - HG3 GLN 101 far 4 73 5 - 3.8-8.2 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 8.2-13.3 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 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-4.0 434/1.8=78, 4.2=70...(31) Violated in 7 structures by 0.05 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.87: HB2 LEU 96 + HG3 GLN 101 OK 78 87 90 100 2.7-6.6 4096/1.8=89, 3.2/4092=60...(30) HG12 ILE 100 + HG3 GLN 101 OK 42 92 48 97 4.6-8.8 3493/4105=44...(18) HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 8.3-11.5 Violated in 7 structures by 0.17 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.74: QB ALA 102 + HG3 GLN 101 OK 74 76 98 100 3.1-5.7 4097/1.8=64, 3.0/4104=60...(16) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 8.7-13.1 Violated in 8 structures by 0.27 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 1.5-5.1 3503/1.8=67...(33) Violated in 11 structures by 0.22 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 4 out of 8 assignments used, quality = 0.97: QQG VAL 104 + HG3 GLN 101 OK 79 83 100 96 2.2-5.3 3596/1.8=54...(16) HB3 LEU 96 + HG3 GLN 101 OK 50 63 80 100 3.4-6.8 ~4096=57, 3.2/4092=52...(32) QG2 ILE 100 + HG3 GLN 101 OK 48 99 50 98 3.7-6.9 1609/4092=48...(25) QD1 ILE 100 + HG3 GLN 101 OK 39 96 43 96 3.9-7.4 2725/3.0=44...(21) QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.6-7.4 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 6.1-11.3 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 6.3-8.9 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 3 out of 4 assignments used, quality = 1.00: HA PRO 98 + HG3 GLN 101 OK 99 100 100 99 1.6-5.5 469/4105=61, 476/3.5=52...(14) HA ALA 102 + HG3 GLN 101 OK 53 71 75 100 2.9-6.5 2.1/4091=71, 2.9/4104=59...(14) HA GLU 99 + HG3 GLN 101 OK 22 99 30 75 5.3-8.6 2032/5.2=38...(7) HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 3 out of 10 assignments used, quality = 0.92: HA PRO 98 + HG2 GLN 101 OK 80 100 83 97 1.7-5.6 469/4109=49, 476/1194=39...(11) HA ALA 102 + HG2 GLN 101 OK 49 71 70 99 2.7-6.5 2.1/4097=46, ~4091=37...(18) HA ALA 102 + QG GLN 105 OK 27 43 65 96 2.5-5.9 1587/2.1=54, 513/4.3=36...(11) HA ARG 103 - QG GLN 105 poor 11 43 25 - 3.7-7.1 HA GLU 99 - HG2 GLN 101 far 2 99 3 - 5.1-8.8 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 6.3-8.9 HA PRO 98 - QG GLN 105 far 0 70 0 - 6.7-9.3 HA ARG 74 - QG GLN 405 far 0 43 0 - 7.5-47.3 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.9-11.4 HD2 PRO 112 - QG GLN 105 far 0 45 0 - 9.8-14.5 Violated in 1 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.65: HB2 LEU 96 + HG2 GLN 101 OK 65 71 93 100 2.8-6.6 3.2/3503=40, 3337=39...(26) HG12 ILE 100 - HG2 GLN 101 far 2 99 3 - 4.6-8.7 QG ARG 74 - QG GLN 405 far 1 57 3 - 4.4-29.3 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.6-10.0 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 7.1-11.4 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 8.1-10.1 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 8.3-12.0 Violated in 15 structures by 0.49 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.63: QB ALA 102 + HG2 GLN 101 OK 53 76 70 99 3.2-6.1 4091/1.8=61, 5.0/434=37...(17) QB ALA 102 + QG GLN 105 OK 22 46 50 93 3.8-6.7 ~1587=49, 2.1/1588=31...(11) HB3 LEU 118 - QG GLN 105 far 0 70 0 - 6.3-10.3 HB3 LYS 80 - QG GLN 105 far 0 35 0 - 6.5-22.7 HB3 LYS 80 - QG GLN 405 far 0 35 0 - 7.0-53.4 HG3 ARG 78 - QG GLN 405 far 0 66 0 - 7.9-51.9 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 8.1-12.2 Violated in 11 structures by 0.14 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 12 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HG2 GLN 101 OK 96 100 100 96 2.3-3.0 437=64, 1.8/3511=48...(17) HB2 GLN 101 - QG GLN 105 far 2 71 3 - 3.3-7.9 HG3 GLN 101 - QG GLN 105 far 2 70 3 - 3.9-7.8 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 4.8-8.4 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.1-9.0 QG PRO 126 - QG GLN 105 far 0 63 0 - 6.7-18.7 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 8.2-12.4 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.6-11.5 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.2-12.4 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 9.9-15.4 QG PRO 126 - HG2 GLN 101 far 0 96 0 - 9.9-19.1 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 8 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 PRO 98 - HG3 GLN 101 poor 19 68 28 - 4.0-7.4 HB VAL 104 - HG3 GLN 101 far 2 100 3 - 4.3-8.0 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 8.4-14.5 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 8.5-10.9 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 8.7-11.9 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.5-12.7 QB GLU 76 - HG3 GLN 401 far 0 63 0 - 9.6-44.7 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.5-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 56 97 68 87 2.0-8.9 1229=51, 1228/1.8=33...(8) Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.95: H LEU 96 + HG3 GLN 101 OK 95 97 98 100 3.8-6.7 1183/1.8=88...(15) QD PHE 92 - HG3 GLN 101 far 2 99 3 - 6.2-9.5 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.5-11.6 Violated in 12 structures by 0.36 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + HG3 GLN 101 OK 99 100 100 99 4.5-6.0 3.7/4091=68, 4.5/4104=56...(17) H ILE 100 + HG3 GLN 101 OK 92 100 93 99 3.4-6.6 4.6/4105=61, 241/3.0=49...(16) Violated in 5 structures by 0.07 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-3.5 3.5=100 H ALA 95 - HG3 GLN 101 far 5 97 5 - 4.7-8.5 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 1.8-4.3 1214/3.0=85, 3.6/4089=72...(20) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.6-9.3 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-4.6 4109/1.8=82, 2.9/4089=67...(27) Violated in 9 structures by 0.15 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 3.4-4.1 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.5 2.9=100 HE22 GLN 105 + HG2 GLN 101 OK 54 97 65 85 1.9-8.3 1228=35, 1229/1.8=30...(11) HE22 GLN 101 - QG GLN 105 far 10 68 15 - 1.9-9.3 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.5 3.5=100 H ALA 95 - HG2 GLN 101 far 12 97 13 - 4.4-8.3 HE21 GLN 101 - QG GLN 105 far 9 70 13 - 3.3-8.8 H ALA 95 - QG GLN 105 far 0 65 0 - 7.2-11.0 H LEU 122 - QG GLN 105 far 0 52 0 - 9.1-12.3 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.37 A): 3 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 1.9-4.8 1214/3.0=79, 4104/1.8=70...(14) H GLY 106 + QG GLN 105 OK 63 63 100 99 2.4-4.6 4.6=87, 2.5/3606=56...(6) H ALA 102 + QG GLN 105 OK 28 70 43 94 4.1-7.2 ~1587=47, 2.9/1588=32...(10) H GLY 106 - HG2 GLN 101 far 0 96 0 - 5.9-9.3 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.0-4.5 4105/1.8=68, 2.9/434=61...(20) H GLN 101 - QG GLN 105 far 0 70 0 - 5.4-8.6 H LEU 89 - QG GLN 105 far 0 69 0 - 7.2-13.0 H GLY 127 - QG GLN 105 far 0 63 0 - 8.6-19.6 H ALA 116 - HG2 GLN 101 far 0 100 0 - 8.7-13.3 H ALA 116 - QG GLN 105 far 0 70 0 - 8.8-12.1 Violated in 13 structures by 0.33 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 2 out of 15 assignments used, quality = 0.99: HD2 PRO 97 + QD TYR 52 OK 94 100 95 99 2.0-16.8 1.8/241=55, 3413/252=32...(21) HA GLU 54 + QD TYR 52 OK 91 97 98 96 4.0-4.6 2183/2.2=48, 2184=32...(18) HD2 PRO 97 - QD TYR 352 far 5 100 5 - 2.8-37.6 HD3 PRO 58 - QD TYR 52 far 2 100 3 - 4.7-9.1 HD3 PRO 58 - QD TYR 352 far 0 100 0 - 6.4-37.3 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 7.1-21.5 QA GLY 128 - QD TYR 52 far 0 87 0 - 7.6-22.5 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 7.9-40.8 HA GLU 113 - QD TYR 352 far 0 78 0 - 8.3-38.6 HA GLU 113 - QD TYR 52 far 0 78 0 - 8.8-11.6 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.1-17.1 HA VAL 104 - QD TYR 352 far 0 76 0 - 9.8-42.4 HA ARG 48 - QD TYR 52 far 0 93 0 - 9.8-11.5 HD3 PRO 112 - QD TYR 352 far 0 93 0 - 9.9-37.9 HD3 PRO 112 - QD TYR 52 far 0 93 0 - 10.0-17.2 Violated in 10 structures by 0.16 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.92: HA TYR 52 + QD TYR 52 OK 92 100 100 92 2.1-2.4 3.7=47, 2.9/62=35...(10) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 4.9-9.5 HD2 PRO 58 - QD TYR 352 far 0 98 0 - 5.4-36.7 HA GLN 64 - QD TYR 52 far 0 83 0 - 8.9-10.8 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.90: HA PRO 58 + QD TYR 52 OK 90 96 95 100 3.4-7.5 46/2.2=80, 1605/244=65...(11) HA PRO 58 - QD TYR 352 far 0 96 0 - 5.7-34.4 Violated in 2 structures by 0.21 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.45: HB THR 56 + QD TYR 52 OK 45 73 65 94 3.1-5.9 2.1/248=50, 47/2.2=37...(8) HA THR 56 - QD TYR 52 far 0 95 0 - 5.4-7.3 HA ALA 55 - QD TYR 52 far 0 95 0 - 7.1-7.8 HA ALA 117 - QD TYR 52 far 0 71 0 - 9.7-11.0 HA ALA 117 - QD TYR 352 far 0 71 0 - 10.0-41.8 Violated in 19 structures by 1.29 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 58 + QE TYR 52 OK 93 99 95 99 2.1-6.2 2.3/230=52, 42/2.2=51...(13) HA PRO 58 - QE TYR 352 far 2 99 3 - 4.3-35.9 Violated in 4 structures by 0.17 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.65: HB THR 56 + QE TYR 52 OK 46 73 65 96 3.7-5.9 44/2.2=69, 2.1/236=59...(7) HA THR 56 + QE TYR 52 OK 36 95 40 95 4.8-7.1 704/236=49, 2106/235=33...(8) HA ALA 55 - QE TYR 52 far 0 95 0 - 5.7-6.7 HA ALA 117 - QE TYR 52 far 0 71 0 - 8.3-10.8 HA ALA 117 - QE TYR 352 far 0 71 0 - 8.6-43.1 Violated in 20 structures by 0.99 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: HA TYR 52 + QE TYR 52 OK 98 100 100 99 4.4-4.7 41/2.2=77, 2.5/229=59...(10) HD2 PRO 58 + QE TYR 52 OK 85 92 95 97 3.1-8.3 3.0/230=48, 3.6/46=47...(11) HD2 PRO 58 - QE TYR 352 far 5 92 5 - 3.3-38.3 HA ALA 63 - QE TYR 52 far 0 100 0 - 9.6-11.0 Violated in 16 structures by 0.38 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 3 out of 13 assignments used, quality = 1.00: HA GLU 54 + QE TYR 52 OK 96 99 100 97 2.0-3.1 2183=55, 101/2190=34...(18) HD2 PRO 97 + QE TYR 52 OK 91 99 95 97 2.4-16.1 1.8/228=37, 40/2.2=29...(20) HD3 PRO 58 + QE TYR 52 OK 88 97 95 95 2.9-8.3 3.0/230=37, 3.6/46=36...(15) HD2 PRO 97 - QE TYR 352 far 5 99 5 - 2.7-39.2 HD3 PRO 58 - QE TYR 352 far 5 97 5 - 4.2-38.8 QA GLY 128 - QE TYR 52 far 0 95 0 - 5.9-23.3 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 7.1-20.7 HD3 PRO 98 - QE TYR 352 far 0 97 0 - 8.0-42.4 HA GLU 113 - QE TYR 352 far 0 65 0 - 8.3-39.8 HA VAL 104 - QE TYR 52 far 0 63 0 - 8.4-17.4 HA VAL 104 - QE TYR 352 far 0 63 0 - 8.4-43.6 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.7-11.4 HA GLU 54 - QE TYR 352 far 0 99 0 - 9.8-39.4 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.64: HA TRP 72 + HD1 TRP 72 OK 64 85 95 79 2.5-4.5 1632/223=41, 3.0/220=31...(6) Violated in 18 structures by 0.58 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.26: HA PRO 40 + HD1 TRP 72 OK 26 99 30 87 3.8-15.2 1631/223=53, 2.2/1567=44...(5) HA PRO 40 - HD1 TRP 372 far 5 99 5 - 3.4-47.0 Violated in 20 structures by 2.45 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.44: HA GLU 41 + HD1 TRP 72 OK 44 99 65 68 2.7-16.1 160/54=60, 650/648=20 HA GLU 41 - HD1 TRP 372 far 2 99 3 - 6.0-47.6 HA LEU 87 - HD1 TRP 372 far 0 76 0 - 7.1-52.9 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 7.5-26.0 HB2 SER 79 - HD1 TRP 72 far 0 65 0 - 8.5-18.6 HA SER 79 - HD1 TRP 72 far 0 65 0 - 8.8-17.2 Violated in 18 structures by 1.91 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 8 assignments used, quality = 0.00: HA ALA 43 - HD1 TRP 72 poor 20 100 20 - 5.2-11.7 HA LEU 68 - HD1 TRP 72 far 4 73 5 - 6.0-11.4 HA GLU 90 - HD1 TRP 372 far 2 99 3 - 6.0-55.9 HA2 GLY 39 - HD1 TRP 372 far 0 85 0 - 6.9-42.5 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.1-15.3 HA ALA 43 - HD1 TRP 372 far 0 100 0 - 7.2-44.3 HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 7.8-19.4 HA ALA 42 - HD1 TRP 372 far 0 90 0 - 8.9-43.6 Violated in 20 structures by 2.12 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.31: H ARG 44 + HD1 TRP 72 OK 31 87 38 96 2.9-12.6 3.7/223=65, 647=58...(9) H ARG 44 - HD1 TRP 372 far 4 87 5 - 4.7-47.0 Violated in 16 structures by 2.22 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: H ILE 100 - QE TYR 52 far 0 81 0 - 6.2-19.4 H ILE 100 - QE TYR 352 far 0 81 0 - 6.8-43.0 H ARG 103 - QE TYR 352 far 0 90 0 - 8.8-42.8 H ARG 103 - QE TYR 52 far 0 90 0 - 9.1-20.4 Violated in 20 structures by 2.79 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 7 assignments used, quality = 0.00: H ALA 63 - QE TYR 52 far 0 87 0 - 7.4-8.6 H ALA 117 - QE TYR 52 far 0 93 0 - 8.1-11.8 H GLY 94 - QE TYR 352 far 0 60 0 - 8.3-35.5 H GLY 94 - QE TYR 52 far 0 60 0 - 8.3-18.3 H ALA 117 - QE TYR 352 far 0 93 0 - 8.4-42.4 H HIS 51 - QE TYR 52 far 0 81 0 - 8.7-9.1 H ALA 63 - QE TYR 352 far 0 87 0 - 9.0-35.0 Violated in 20 structures by 2.62 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 101 - QE TYR 52 far 0 63 0 - 6.4-19.0 HE21 GLN 101 - QE TYR 352 far 0 63 0 - 6.5-37.5 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 7.1-12.4 H LEU 122 - QE TYR 52 far 0 100 0 - 7.5-15.6 H LEU 122 - QE TYR 352 far 0 100 0 - 9.0-43.1 Violated in 20 structures by 1.88 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.99: H GLU 53 + QE TYR 52 OK 96 99 100 97 3.6-4.2 150/2.2=61, 4.0/229=53...(9) H GLU 54 + QE TYR 52 OK 85 87 100 98 2.8-4.5 2.9/2183=65, 4.6/2190=42...(13) Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.87: QE PHE 50 + QD TYR 52 OK 87 93 100 93 3.5-4.6 266/244=55, 262/2.3=47...(6) Violated in 20 structures by 0.77 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 2 assignments used, quality = 0.99: H GLU 53 + QD TYR 52 OK 97 99 100 98 1.8-2.3 2073/41=61, 150=51...(11) H GLU 54 + QD TYR 52 OK 79 87 98 94 3.8-4.9 2.9/2184=38, ~2183=27...(13) Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 99 4.0-4.2 2.9/41=71, 791/2.3=67...(9) Violated in 20 structures by 0.45 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.94: H THR 56 + QD TYR 52 OK 94 99 100 95 3.9-5.2 4.0/44=60, 818/248=51...(5) H HIS 51 - QD TYR 52 far 0 100 0 - 6.5-6.9 H ALA 63 - QD TYR 52 far 0 100 0 - 6.8-8.4 Violated in 15 structures by 0.26 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 0 out of 1 assignment used, quality = 0.00: HA GLU 53 - HE1 HIS 51 far 0 78 0 - 7.9-10.5 Violated in 20 structures by 5.28 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 - HD2 HIS 51 far 0 100 0 - 8.0-11.4 Violated in 20 structures by 5.78 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 3 assignments used, quality = 0.00: HA GLU 53 - HD2 HIS 51 far 0 100 0 - 6.1-8.7 HA THR 56 - HD2 HIS 51 far 0 90 0 - 8.4-14.6 HA GLU 60 - HD2 HIS 51 far 0 93 0 - 8.9-15.0 Violated in 20 structures by 3.29 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.88: HA PHE 50 + HD2 HIS 51 OK 88 96 100 92 3.7-4.6 796/320=56, 2041/4.0=46...(5) HA TYR 52 - HD2 HIS 51 poor 11 63 38 45 5.2-7.2 2.9/152=22, 2084/2089=20...(4) HA GLN 64 - HD2 HIS 51 far 0 98 0 - 8.5-13.3 Violated in 13 structures by 0.09 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 50 far 11 89 13 - 3.8-11.6 HD2 HIS 51 - QE PHE 50 far 5 100 5 - 4.0-7.1 QE PHE 92 - QE PHE 350 far 0 89 0 - 4.4-18.0 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 1.9-3.7 2.1/266=75, 2258=69...(7) HB THR 56 - QE PHE 50 far 3 65 5 - 4.4-7.7 Violated in 1 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 3 out of 6 assignments used, quality = 0.97: HA PHE 50 + QE PHE 50 OK 84 87 100 96 4.5-5.0 81/2.2=61, 3.0/263=46...(7) HA TYR 52 + QE PHE 50 OK 74 78 100 94 2.0-3.4 2.5/262=54, 3.7/60=45...(8) HA GLN 64 + QE PHE 50 OK 39 100 45 87 4.6-6.3 3.0/264=52, 3.0/265=28...(7) HA ALA 63 - QE PHE 50 far 0 78 0 - 6.7-8.2 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 9.7-16.0 HD2 PRO 112 - QE PHE 350 far 0 97 0 - 9.7-36.1 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 98 2.0-3.5 796/81=65, 4.7=51...(10) H ALA 63 - QD PHE 50 far 0 90 0 - 7.2-8.1 H THR 56 - QD PHE 50 far 0 100 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 7 assignments used, quality = 0.77: H HIS 51 + QE PHE 50 OK 77 81 100 95 3.6-4.5 4.4/263=48, 4.4/261=46...(8) H ALA 63 - QE PHE 50 far 7 87 8 - 5.5-6.7 H GLY 94 - QE PHE 50 far 3 60 5 - 5.6-19.1 H GLY 94 - QE PHE 350 far 0 60 0 - 7.3-31.6 H GLU 90 - QE PHE 50 far 0 100 0 - 8.5-20.8 H GLU 90 - QE PHE 350 far 0 100 0 - 9.5-34.1 H ALA 117 - QE PHE 50 far 0 93 0 - 9.8-12.8 Violated in 2 structures by 0.02 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 LEU 68 - QE PHE 50 far 2 99 3 - 5.6-7.6 H GLN 59 - QE PHE 50 far 0 90 0 - 7.6-9.0 H LEU 89 - QE PHE 50 far 0 100 0 - 8.1-19.1 H ALA 116 - QE PHE 50 far 0 100 0 - 8.6-12.0 H LEU 89 - QE PHE 350 far 0 100 0 - 9.1-34.7 H GLN 59 - QE PHE 350 far 0 90 0 - 9.4-32.8 H GLN 101 - QE PHE 50 far 0 98 0 - 9.5-18.2 H ALA 116 - QE PHE 350 far 0 100 0 - 9.8-36.2 Violated in 20 structures by 1.98 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.68: H LEU 62 + QE PHE 50 OK 68 71 100 97 4.4-5.6 3.7/266=76, 3.6/71=74...(5) Violated in 17 structures by 0.30 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 - QD PHE 50 far 0 76 0 - 6.2-7.4 H ALA 55 - QD PHE 50 far 0 99 0 - 9.6-10.9 Violated in 20 structures by 2.33 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.47: H GLN 64 + QD PHE 50 OK 47 87 58 94 5.4-6.5 909/275=61, 4.0/276=41...(10) H LEU 93 - QD PHE 50 far 9 95 10 - 5.6-18.5 HE1 HIS 51 - QD PHE 50 far 5 97 5 - 6.0-8.6 H LEU 93 - QD PHE 350 far 0 95 0 - 6.2-32.7 H LEU 62 - QD PHE 50 far 0 65 0 - 6.3-7.1 Violated in 20 structures by 1.46 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.96: HA PHE 50 + QD PHE 50 OK 96 100 100 96 2.1-3.2 3.7=60, 796/75=38...(13) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.0-6.8 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 9.7-35.7 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 9.9-17.2 Violated in 3 structures by 0.02 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 91 - QD PHE 50 far 14 96 15 - 4.7-22.3 HA GLN 91 - QD PHE 350 far 5 96 5 - 4.6-29.9 HA ARG 46 - QD PHE 50 far 0 76 0 - 6.9-9.3 HA LEU 89 - QD PHE 50 far 0 78 0 - 6.9-19.1 HA LEU 89 - QD PHE 350 far 0 78 0 - 7.4-34.7 HA PRO 112 - QD PHE 350 far 0 78 0 - 8.0-34.2 HA PRO 112 - QD PHE 50 far 0 78 0 - 8.2-16.8 HA GLN 59 - QD PHE 50 far 0 100 0 - 9.4-10.3 QA GLY 121 - QD PHE 50 far 0 85 0 - 10.0-16.2 Violated in 20 structures by 1.50 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 9 assignments used, quality = 0.87: HA PHE 92 + QE PHE 50 OK 87 96 93 98 1.7-16.8 3240/2.2=71, 3230/271=62...(5) HA PHE 92 - QE PHE 350 far 5 96 5 - 3.4-30.3 HA GLN 91 - QE PHE 50 far 0 97 0 - 6.0-20.6 HA GLN 91 - QE PHE 350 far 0 97 0 - 6.6-30.2 HA PRO 112 - QE PHE 50 far 0 100 0 - 7.3-15.3 HA GLN 59 - QE PHE 50 far 0 71 0 - 7.5-8.6 HA PRO 112 - QE PHE 350 far 0 100 0 - 7.6-34.5 QA GLY 121 - QE PHE 50 far 0 100 0 - 8.9-15.1 HA ARG 46 - QE PHE 50 far 0 100 0 - 9.0-11.5 Violated in 7 structures by 0.73 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.95: H GLN 91 + HZ PHE 47 OK 95 100 95 100 3.2-23.7 1150=87, 3.0/87=65...(14) H GLN 91 - HZ PHE 347 far 5 100 5 - 4.4-53.2 Violated in 2 structures by 1.03 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.89: H CYS 69 + HZ PHE 47 OK 89 96 98 96 2.3-5.9 3.0/285=63, 91/2.2=63...(4) Violated in 19 structures by 0.54 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 11 assignments used, quality = 0.84: HA GLN 91 + HZ PHE 47 OK 84 100 88 96 4.0-25.6 3.0/85=63, 3.8/295=56...(7) HA GLN 91 - HZ PHE 347 far 5 100 5 - 5.6-51.0 HA PHE 92 - HZ PHE 47 far 2 73 3 - 5.8-22.2 HA PRO 112 - HZ PHE 47 far 0 97 0 - 7.5-18.6 HA PHE 92 - HZ PHE 347 far 0 73 0 - 8.0-50.9 HA GLN 82 - HZ PHE 347 far 0 90 0 - 8.9-61.6 HB3 SER 111 - HZ PHE 347 far 0 71 0 - 9.0-59.1 HB3 SER 111 - HZ PHE 47 far 0 71 0 - 9.1-16.7 HA PRO 112 - HZ PHE 347 far 0 97 0 - 9.1-55.6 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.4-10.5 HA GLN 71 - HZ PHE 47 far 0 97 0 - 9.5-12.2 Violated in 13 structures by 1.40 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.90: HA VAL 88 + HZ PHE 47 OK 90 96 95 99 1.7-22.5 3153=56, 95/2.2=51...(13) HA VAL 88 - HZ PHE 347 far 5 96 5 - 2.5-52.6 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 7.9-25.9 HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 8.6-51.2 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.3-21.5 Violated in 4 structures by 0.99 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 6 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 far 11 89 13 - 3.5-9.9 H GLU 67 - HZ PHE 47 far 5 99 5 - 4.2-8.9 HZ2 TRP 72 - HZ PHE 47 far 2 90 3 - 4.4-11.3 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 7.3-53.0 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 7.5-51.9 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 1.9-4.2 200/2.2=71, 986/311=59...(13) Violated in 1 structures by 0.02 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 61 - QE PHE 47 far 0 99 0 - 6.9-9.6 HB2 SER 111 - QE PHE 47 far 0 93 0 - 7.0-15.0 HB2 SER 111 - QE PHE 347 far 0 93 0 - 9.0-40.5 Violated in 20 structures by 3.27 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 8 assignments used, quality = 0.87: HA GLN 91 + QE PHE 47 OK 66 73 93 97 4.2-22.7 2.5/314=39, 3.6/425=38...(9) HA LEU 65 + QE PHE 47 OK 63 63 100 100 1.7-4.3 102/2.2=74, 3.0/315=66...(13) HA GLN 91 - QE PHE 347 far 4 73 5 - 5.2-33.6 HA LEU 89 - QE PHE 47 far 0 97 0 - 5.8-18.2 HA LEU 89 - QE PHE 347 far 0 97 0 - 6.3-38.3 HA GLN 82 - QE PHE 347 far 0 99 0 - 8.8-43.0 QD PRO 38 - QE PHE 347 far 0 87 0 - 9.4-10.0 HA GLN 82 - QE PHE 47 far 0 99 0 - 9.4-21.3 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 6 assignments used, quality = 0.91: HA VAL 88 + QE PHE 47 OK 91 96 95 100 1.9-20.0 88/2.2=82, 3154=76...(16) HA VAL 88 - QE PHE 347 far 5 96 5 - 2.0-34.9 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 7.6-22.8 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 8.1-33.7 HA LEU 93 - QE PHE 47 far 0 73 0 - 8.9-18.6 HA LEU 93 - QE PHE 347 far 0 73 0 - 9.5-36.8 Violated in 2 structures by 0.82 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.98: H CYS 69 + QD PHE 47 OK 96 97 100 100 2.2-4.1 200=76, 91/2.2=65...(12) H LEU 65 + QD PHE 47 OK 45 60 78 96 4.3-6.9 3.0/102=61, 4.0/302=46...(9) Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.88: H ARG 70 + QD PHE 47 OK 88 100 93 95 4.6-6.2 194/200=55, 4.6/2547=44...(7) H LEU 73 - QD PHE 47 far 0 60 0 - 6.7-9.8 H GLU 41 - QD PHE 47 far 0 100 0 - 8.4-10.8 Violated in 20 structures by 0.71 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.95: H ARG 70 + QE PHE 47 OK 87 90 98 98 4.4-6.0 194/91=55, 97/2.2=55...(11) H GLN 91 + QE PHE 47 OK 59 63 95 100 4.0-21.0 1150/2.2=51, 403/402=47...(15) H GLN 91 - QE PHE 347 far 3 63 5 - 4.5-35.5 H GLU 41 - QE PHE 47 far 0 89 0 - 9.5-12.5 Violated in 2 structures by 0.07 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - QD PHE 47 poor 17 60 28 - 3.5-9.8 HZ2 TRP 72 - QD PHE 47 far 2 100 3 - 2.1-8.4 HH2 TRP 72 - QD PHE 347 far 2 60 3 - 4.0-32.5 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 4.5-33.4 H GLU 67 - QD PHE 47 far 0 85 0 - 5.1-6.8 H TRP 72 - QD PHE 47 far 0 76 0 - 6.0-8.3 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.7-3.6 3.7=86, 3.0/131=42...(11) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.1-9.3 Violated in 4 structures by 0.01 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.7-4.6 3.0/302=57, 2386=55...(12) HA GLN 91 - QD PHE 47 far 3 60 5 - 4.0-23.4 HA GLN 91 - QD PHE 347 far 0 60 0 - 5.6-31.7 HA LEU 89 - QD PHE 47 far 0 100 0 - 7.8-19.0 HA LEU 89 - QD PHE 347 far 0 100 0 - 8.2-36.4 QD PRO 38 - QD PHE 47 far 0 95 0 - 8.8-15.3 QD PRO 38 - QD PHE 347 far 0 95 0 - 9.6-08.2 Violated in 1 structures by 0.03 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 12 assignments used, quality = 0.78: HA LEU 45 + QD PHE 47 OK 56 90 93 67 4.2-7.6 673/131=37, 1958/137=36...(4) HA ARG 66 + QD PHE 47 OK 50 81 68 92 3.9-6.4 3844/3165=41...(13) HA LEU 84 - QD PHE 47 far 2 90 3 - 5.4-21.6 HA LEU 62 - QD PHE 47 far 0 100 0 - 6.2-7.6 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 7.5-23.3 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 7.7-18.2 HA LEU 84 - QD PHE 347 far 0 90 0 - 8.3-35.5 HD3 PRO 112 - QD PHE 347 far 0 65 0 - 8.7-36.4 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 8.8-22.9 HA2 GLY 94 - QD PHE 347 far 0 78 0 - 9.0-31.8 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.6-18.9 HA LYS 80 - QD PHE 47 far 0 97 0 - 9.9-17.8 Violated in 16 structures by 0.26 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: H GLN 91 - HD1 TRP 372 far 0 100 0 - 7.3-53.2 H GLN 91 - HD1 TRP 72 far 0 100 0 - 9.9-24.2 Violated in 20 structures by 7.56 A. Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 7.9-17.9 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 8.2-28.3 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.3-3.6 444/2.7=76, 4.9=65...(22) H LEU 62 + QD PHE 92 OK 93 98 95 100 3.6-9.6 187/2.2=60, 888/147=58...(14) H LEU 62 - QD PHE 392 far 5 98 5 - 4.3-36.7 H GLN 64 - QD PHE 92 far 3 100 3 - 5.6-11.8 H GLN 64 - QD PHE 392 far 0 100 0 - 6.1-34.6 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 14 assignments used, quality = 0.98: HA LEU 62 + QD PHE 92 OK 94 100 95 99 2.4-11.1 1852=58, 147/147=51...(16) HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.4-4.1 3332/148=39, 3.0/440=33...(19) HA LEU 62 - QD PHE 392 far 5 100 5 - 2.4-37.2 HA GLU 113 - QD PHE 92 far 2 85 3 - 4.9-7.5 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 5.7-7.1 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 6.4-7.4 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 6.6-7.3 HA ARG 66 - QD PHE 92 far 0 81 0 - 6.6-13.1 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.1-9.1 HA ARG 66 - QD PHE 392 far 0 81 0 - 7.3-38.0 HA GLU 113 - QD PHE 392 far 0 85 0 - 9.2-41.7 HA LEU 84 - QD PHE 92 far 0 90 0 - 9.2-11.5 HA LYS 80 - QD PHE 392 far 0 97 0 - 9.7-43.5 HA LYS 80 - QD PHE 92 far 0 97 0 - 9.7-18.2 Violated in 1 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 10 assignments used, quality = 1.00: HA PHE 92 + QD PHE 92 OK 94 96 100 99 2.1-3.1 3.7=76, 3230/2395=38...(13) HA PRO 112 + QD PHE 92 OK 93 100 100 93 2.5-4.4 3746/147=32, 111/2.2=26...(18) HA GLN 59 - QD PHE 92 far 0 71 0 - 5.8-7.3 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.4-6.7 HA GLN 59 - QD PHE 392 far 0 71 0 - 6.8-39.1 HA GLN 105 - QD PHE 92 far 0 99 0 - 6.9-9.2 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.9-8.4 HA ILE 100 - QD PHE 92 far 0 57 0 - 8.8-10.6 HB3 SER 111 - QD PHE 392 far 0 95 0 - 9.2-43.5 QA GLY 106 - QD PHE 92 far 0 60 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 52 + QE PHE 92 OK 89 93 95 100 2.7-10.4 233/158=68, 115/2.2=64...(18) QE TYR 52 - QE PHE 392 far 5 93 5 - 3.2-21.8 Violated in 2 structures by 0.32 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 1.7-4.8 2.3/156=77, 2.3/159=76...(16) HA PRO 58 - QE PHE 392 far 0 87 0 - 6.4-37.8 Violated in 1 structures by 0.02 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 2 out of 10 assignments used, quality = 0.81: HA PHE 92 + QE PHE 92 OK 62 73 93 91 4.4-5.0 3.0/154=47, 108/2.2=30...(9) HA PRO 112 + QE PHE 92 OK 51 97 63 85 4.0-5.3 3746/166=31, 108/2.2=30...(14) HA GLN 59 - QE PHE 92 far 7 95 8 - 4.7-6.1 HA GLN 59 - QE PHE 392 far 0 95 0 - 6.2-39.5 HA GLN 105 - QE PHE 92 far 0 100 0 - 6.7-9.1 HB3 SER 111 - QE PHE 92 far 0 71 0 - 7.7-9.2 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.3-8.7 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.3-9.2 QA GLY 127 - QE PHE 92 far 0 100 0 - 9.2-16.3 QA GLY 106 - QE PHE 92 far 0 89 0 - 9.5-11.0 Violated in 20 structures by 0.73 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 2 out of 11 assignments used, quality = 0.87: HA LEU 62 + QE PHE 92 OK 66 100 68 98 3.5-9.9 1852/2.2=55, 147/166=52...(11) HA LEU 93 + QE PHE 92 OK 62 65 100 95 3.5-5.0 4.0/3290=44, 3332/165=42...(10) HA LEU 62 - QE PHE 392 far 5 100 5 - 3.5-37.5 HA GLU 113 - QE PHE 92 far 4 85 5 - 5.1-7.4 HA VAL 104 - QE PHE 92 far 0 87 0 - 5.7-7.7 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 7.3-8.5 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 7.4-8.8 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 8.1-8.8 HA ARG 66 - QE PHE 92 far 0 81 0 - 8.4-12.2 HA ARG 66 - QE PHE 392 far 0 81 0 - 9.0-38.4 HA GLU 113 - QE PHE 392 far 0 85 0 - 9.0-42.0 Violated in 12 structures by 0.22 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 7 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 5 93 5 - 3.2-6.9 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 6.4-12.1 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 7.2-10.2 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 8.2-30.8 HE22 GLN 59 - QE PHE 392 far 0 93 0 - 9.2-38.8 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 52 + HZ PHE 92 OK 89 93 95 100 2.8-11.4 109/2.2=77, 233/171=60...(13) QE TYR 52 - HZ PHE 392 far 5 93 5 - 3.3-37.0 Violated in 2 structures by 0.36 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + HZ PHE 92 OK 99 99 100 100 2.0-5.4 2.3/170=86, 2.3/168=86...(12) HA PRO 58 - HZ PHE 392 far 0 99 0 - 7.0-55.0 Violated in 1 structures by 0.05 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.96: HA ALA 116 + HZ PHE 92 OK 96 97 100 99 2.0-3.6 2.1/176=58, 2136/168=34...(20) HA GLN 59 - HZ PHE 92 far 0 81 0 - 5.1-6.4 HA ALA 115 - HZ PHE 92 far 0 100 0 - 5.7-8.1 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.7-8.5 HA GLN 59 - HZ PHE 392 far 0 81 0 - 7.8-57.0 HA LEU 65 - HZ PHE 92 far 0 89 0 - 9.9-14.5 Violated in 4 structures by 0.06 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.99: HE3 TRP 72 + HZ2 TRP 72 OK 91 100 100 91 5.0-5.0 5.0=40, 211/198=37...(11) HZ3 TRP 72 + HZ2 TRP 72 OK 85 89 100 96 4.3-4.3 4.3=64, 215/192=37...(13) HZ3 TRP 72 - HZ2 TRP 372 far 4 89 5 - 4.1-52.0 HE3 TRP 72 - HZ2 TRP 372 far 0 100 0 - 5.8-51.2 Violated in 20 structures by 0.35 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.59: HA LEU 87 + HH2 TRP 72 OK 59 96 65 95 3.0-26.9 847/204=65, 121/2.5=53...(6) HA LEU 87 - HH2 TRP 372 far 5 96 5 - 3.3-53.7 Violated in 11 structures by 2.14 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.69: HA LEU 87 + HZ2 TRP 72 OK 69 100 73 95 4.7-26.0 120/2.5=75, 847/192=70...(5) HA LEU 87 - HZ2 TRP 372 far 10 100 10 - 2.3-54.7 Violated in 20 structures by 2.16 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.96: HB2 TRP 72 + HE3 TRP 72 OK 96 97 100 99 2.4-3.9 4.2=72, 1.8/124=72...(10) Violated in 4 structures by 0.01 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.71: HA CYS 69 + HE3 TRP 72 OK 71 98 78 93 2.0-7.8 213/2.5=58, 3.6/136=41...(7) HD3 ARG 108 - HE3 TRP 372 far 0 83 0 - 9.7-63.1 HA CYS 69 - HE3 TRP 372 far 0 98 0 - 9.9-46.8 Violated in 6 structures by 0.94 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 2.4-4.1 4.2=77, 1.8/122=77...(12) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 6.2-17.8 HB2 ASP 37 - HE3 TRP 72 far 0 81 0 - 8.2-19.4 HB3 TRP 72 - HE3 TRP 372 far 0 99 0 - 9.8-46.7 Violated in 5 structures by 0.06 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 11 assignments used, quality = 0.72: QB ALA 43 + HE3 TRP 72 OK 72 98 75 98 1.8-7.0 2633/124=58, 223/5.1=52...(7) ?HB3 LEU 73 - HE3 TRP 72 far 7 46 15 - 5.1-7.2 QB ALA 43 - HE3 TRP 372 far 5 98 5 - 2.3-20.0 QG ARG 46 - HE3 TRP 72 far 5 60 8 - 5.9-13.4 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 6.6-12.6 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 7.4-13.0 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 7.8-57.5 QG ARG 48 - HE3 TRP 372 far 0 100 0 - 8.3-28.1 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.3-13.1 HG LEU 45 - HE3 TRP 372 far 0 100 0 - 9.3-41.3 QG ARG 46 - HE3 TRP 372 far 0 60 0 - 9.5-22.8 Violated in 7 structures by 0.57 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 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 - 9.7-55.3 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.9-4.2 4.6=92, 429/2.7=68...(20) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 2 out of 6 assignments used, quality = 0.87: H ALA 117 + QE PHE 92 OK 72 100 73 99 4.7-6.3 1295/1688=66, 533/964=54...(11) H ALA 61 + QE PHE 92 OK 54 57 95 99 4.0-8.2 3.1/158=82, 4.6/187=43...(10) H ALA 61 - QE PHE 392 far 3 57 5 - 4.8-35.6 H GLY 94 - QE PHE 92 far 0 90 0 - 6.4-7.1 H GLU 90 - QE PHE 92 far 0 96 0 - 7.5-9.4 H ALA 117 - QE PHE 392 far 0 100 0 - 9.7-44.7 Violated in 4 structures by 0.06 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 99 4.0-5.2 4.1/163=65, 582=54...(12) Violated in 8 structures by 0.14 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.99: H LEU 62 + QE PHE 92 OK 94 99 95 100 3.6-8.1 187=83, 882/158=75...(16) H LEU 93 + QE PHE 92 OK 78 78 100 99 4.5-5.4 4.6/154=51, 3357/165=44...(14) H LEU 62 - QE PHE 392 far 5 99 5 - 3.9-37.2 H GLN 64 - QE PHE 92 far 0 89 0 - 6.5-10.1 H GLN 64 - QE PHE 392 far 0 89 0 - 7.0-35.0 H ALA 102 - QE PHE 92 far 0 57 0 - 8.3-9.8 Violated in 6 structures by 0.05 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 5 assignments used, quality = 1.00: H GLN 59 + QE PHE 92 OK 99 99 100 100 4.6-5.4 3.6/110=62, 4.3/156=56...(14) H ALA 116 + QE PHE 92 OK 97 97 100 100 3.0-4.9 964=82, 1691/1688=75...(21) H GLN 101 - QE PHE 92 far 2 100 3 - 5.9-8.0 H LEU 89 - QE PHE 92 far 0 96 0 - 7.2-9.1 H GLN 59 - QE PHE 392 far 0 99 0 - 7.8-38.9 Violated in 1 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 poor 20 100 20 - 5.5-10.8 HE ARG 48 - HH2 TRP 372 far 0 100 0 - 6.6-49.4 Violated in 20 structures by 3.12 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 - 7.5-53.8 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 = 0.44: H ARG 70 + HE3 TRP 72 OK 44 100 60 73 5.0-9.2 3.6/123=67, 990/3094=8...(4) H GLU 41 - HE3 TRP 72 lone 2 100 28 8 3.4-13.4 730/4.2=7 H GLU 41 - HE3 TRP 372 far 0 100 0 - 8.8-43.5 Violated in 20 structures by 1.99 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: H ARG 78 - HE3 TRP 72 far 0 89 0 - 6.8-16.3 H CYS 49 - HE3 TRP 72 far 0 90 0 - 7.4-15.4 H LEU 84 - HE3 TRP 72 far 0 100 0 - 7.8-22.0 H LEU 84 - HE3 TRP 372 far 0 100 0 - 8.9-54.6 Violated in 20 structures by 3.48 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 1 out of 5 assignments used, quality = 0.21: HA LEU 86 + HZ2 TRP 72 OK 21 76 28 100 5.4-22.9 3.0/191=81, 4.0/194=64...(10) HA LEU 86 - HZ2 TRP 372 far 6 76 8 - 4.2-59.2 HA GLU 76 - HZ2 TRP 72 far 0 83 0 - 8.8-16.2 HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 9.2-14.5 HA3 GLY 39 - HZ2 TRP 72 far 0 100 0 - 9.8-15.3 Violated in 20 structures by 2.88 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 90 - HZ2 TRP 372 far 4 71 5 - 6.2-57.6 HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 6.6-11.1 HA LEU 68 - HZ2 TRP 72 far 0 100 0 - 6.7-11.4 HA ALA 43 - HZ2 TRP 372 far 0 92 0 - 7.2-46.2 HA GLU 85 - HZ2 TRP 372 far 0 97 0 - 7.8-60.0 HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 7.9-19.7 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 8.4-12.5 HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 9.4-26.1 Violated in 20 structures by 2.37 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + QD PHE 92 OK 87 92 95 100 4.1-11.7 109/2.2=86, 115/3.8=61...(16) QE TYR 52 - QD PHE 392 far 5 92 5 - 4.8-21.4 Violated in 18 structures by 0.78 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.5 2.7=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.7-10.7 HD2 ARG 78 - QD PHE 392 far 0 85 0 - 8.0-45.6 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 8.6-38.2 HE2 LYS 80 - QD PHE 392 far 0 100 0 - 9.7-44.7 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 1 out of 6 assignments used, quality = 0.21: HB VAL 88 + QD PHE 92 OK 21 100 25 82 4.7-8.4 2.1/2760=63, 1165/4.6=35...(4) QB GLN 107 - QD PHE 92 far 0 65 0 - 7.3-11.3 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 7.4-10.2 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 8.5-10.7 QG GLU 99 - QD PHE 92 far 0 96 0 - 9.6-10.9 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 9.7-32.5 Violated in 20 structures by 2.36 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 3 out of 10 assignments used, quality = 0.98: QB ALA 61 + QD PHE 92 OK 83 89 95 99 1.8-9.2 158/2.2=71, 171/3.8=36...(16) HB3 PRO 112 + QD PHE 92 OK 70 100 75 93 3.4-5.4 3751/147=35, 2.3/108=33...(14) HB2 LEU 93 + QD PHE 92 OK 66 83 88 91 2.9-5.2 3.2/149=25, 3.0/3284=24...(13) QB ALA 61 - QD PHE 392 far 4 89 5 - 3.3-12.0 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.6-7.7 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.7-7.8 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.1-9.5 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 7.2-43.2 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.3-11.5 HB3 GLU 81 - QD PHE 392 far 0 60 0 - 9.3-44.9 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 115 + QD PHE 92 OK 97 99 100 99 1.9-4.0 1687=74, 1688/2.2=53...(21) HG LEU 62 + QD PHE 92 OK 77 83 95 98 2.8-9.8 2.1/147=54, ~166=29...(22) HG LEU 62 - QD PHE 392 far 4 83 5 - 3.1-38.2 QB ALA 55 - QD PHE 92 far 0 83 0 - 9.2-13.4 QB ALA 55 - QD PHE 392 far 0 83 0 - 9.6-12.7 Violated in 1 structures by 0.02 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 62 + QD PHE 92 OK 95 100 95 100 1.9-9.0 166/2.2=64, 2308=56...(33) QD2 LEU 62 - QD PHE 392 far 5 100 5 - 2.3-15.3 QD1 LEU 73 - QD PHE 92 far 0 99 0 - 9.3-14.0 Violated in 1 structures by 0.26 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 2.3-3.7 165/2.2=70, 2.1/153=55...(29) Violated in 1 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 3 assignments used, quality = 0.91: QD1 LEU 65 + QD PHE 92 OK 77 83 95 98 1.8-10.1 2395=52, 2.1/2402=37...(21) QD2 LEU 93 + QD PHE 92 OK 61 73 95 87 1.8-5.0 3318/148=31, 3290/2.2=25...(13) QD1 LEU 65 - QD PHE 392 far 4 83 5 - 1.8-13.2 Violated in 2 structures by 0.04 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 3 out of 12 assignments used, quality = 0.93: QG1 VAL 88 + QD PHE 92 OK 74 100 75 98 3.6-6.2 2262/147=54, 2.1/142=50...(15) QD1 LEU 93 + QD PHE 92 OK 58 63 98 95 1.8-5.1 2.1/149=36, ~3290=34...(16) HB3 LEU 96 + QD PHE 92 OK 37 95 40 97 3.5-6.5 3.2/148=51, 3.2/153=42...(15) QG2 ILE 100 - QD PHE 92 far 5 99 5 - 5.1-8.5 QD1 LEU 118 - QD PHE 92 lone 3 71 35 11 4.4-6.9 3942/3892=4, 3919=2...(4) QD1 ILE 100 - QD PHE 92 far 0 65 0 - 5.4-8.1 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 6.0-8.1 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.2-11.5 QG1 VAL 77 - QD PHE 92 far 0 100 0 - 8.7-19.2 QG2 VAL 77 - QD PHE 392 far 0 81 0 - 8.8-22.8 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 9.3-16.7 QG1 VAL 77 - QD PHE 392 far 0 100 0 - 9.3-22.7 Violated in 12 structures by 0.19 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.65: QG1 VAL 119 + QD PHE 92 OK 65 65 100 99 3.5-5.0 3973/2.2=54, 3319/148=45...(16) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 6.2-14.0 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 7.5-09.1 Violated in 8 structures by 0.10 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 11 assignments used, quality = 0.99: HB3 PRO 58 + QD PHE 92 OK 98 98 100 100 4.3-5.4 159/2.2=70, 170/3.8=59...(20) HB2 PRO 112 + QD PHE 92 OK 73 93 80 97 3.6-6.1 3752/147=52, 2.3/108=43...(14) HG2 PRO 109 - QD PHE 92 poor 7 78 43 21 4.7-9.0 1685/1687=12, 159/2.2=5...(4) QB GLN 59 - QD PHE 92 far 0 68 0 - 5.8-8.0 QB GLN 105 - QD PHE 92 far 0 97 0 - 6.0-10.0 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.4-8.1 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 6.5-8.7 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 7.5-8.9 QB GLN 59 - QD PHE 392 far 0 68 0 - 7.7-23.3 QB GLU 114 - QD PHE 392 far 0 57 0 - 8.3-30.4 QB PRO 75 - QD PHE 392 far 0 100 0 - 8.7-27.1 Violated in 16 structures by 0.33 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 3.3-5.4 2.1/148=87, 167/2.2=81...(24) Violated in 6 structures by 0.18 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.76: HB2 PHE 92 + QE PHE 92 OK 76 83 100 92 4.4-4.4 4.5=60, 3.0/111=34...(10) HD2 ARG 66 - QE PHE 92 far 0 99 0 - 6.9-11.8 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 9.3-38.8 HD2 ARG 78 - QE PHE 392 far 0 85 0 - 9.9-45.8 Violated in 20 structures by 0.61 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.43: HD3 PRO 97 + QE PHE 92 OK 43 65 80 82 4.6-6.2 3327/167=42, 3325/165=36...(7) QD ARG 124 - QE PHE 92 far 0 96 0 - 9.9-13.6 Violated in 20 structures by 1.16 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 2.5-3.6 168/2.2=83, 1.8/159=76...(25) HG2 GLN 101 - QE PHE 92 far 2 92 3 - 5.5-8.9 QG GLN 105 - QE PHE 92 far 0 97 0 - 6.6-9.7 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.7-9.9 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 7.5-8.9 HB2 PRO 58 - QE PHE 392 far 0 100 0 - 8.2-39.5 HG2 GLU 85 - QE PHE 92 far 0 100 0 - 8.3-12.6 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 9.0-33.8 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 13 assignments used, quality = 1.00: HB VAL 119 + QE PHE 92 OK 98 98 100 100 3.1-4.9 2.1/163=82, 2.1/3977=61...(15) HG2 PRO 58 + QE PHE 92 OK 87 87 100 100 4.2-5.2 2.3/156=65, 2.3/159=65...(17) HB2 LEU 89 - QE PHE 92 far 2 95 3 - 5.2-8.8 QG GLU 54 - QE PHE 392 far 2 92 3 - 5.5-23.2 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 5.7-7.7 QG GLU 54 - QE PHE 92 far 0 92 0 - 5.9-11.8 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.7-10.8 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 7.0-32.0 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.4-12.9 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 7.8-9.9 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 8.4-11.5 QG GLU 125 - QE PHE 92 far 0 71 0 - 9.5-15.0 HG2 PRO 58 - QE PHE 392 far 0 87 0 - 9.9-40.5 Violated in 3 structures by 0.01 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 11 assignments used, quality = 0.82: QB ALA 61 + QE PHE 92 OK 82 89 95 98 2.0-7.9 171/2.2=44, 1666=40...(17) HG LEU 118 - QE PHE 92 poor 17 73 23 - 4.1-6.6 QB ALA 61 - QE PHE 392 far 4 89 5 - 1.8-12.5 HB2 LEU 93 - QE PHE 92 far 4 83 5 - 4.3-6.9 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 5.3-6.5 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.4-7.7 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.4-9.5 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.4-9.4 HB3 GLU 113 - QE PHE 392 far 0 99 0 - 7.6-43.6 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.7-10.8 HB3 GLU 125 - QE PHE 92 far 0 71 0 - 9.5-15.5 Violated in 1 structures by 0.23 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 1 out of 11 assignments used, quality = 0.92: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 2.0-3.4 170/2.2=78, 1.8/156=70...(22) HB2 PRO 112 - QE PHE 92 far 7 99 8 - 5.0-6.8 HG2 PRO 109 - QE PHE 92 poor 6 90 28 26 4.5-9.5 1685/1688=14...(4) QB GLN 59 - QE PHE 92 far 4 83 5 - 4.1-6.9 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 6.1-7.9 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.4-8.0 QB GLN 105 - QE PHE 92 far 0 100 0 - 6.6-9.7 QB GLN 59 - QE PHE 392 far 0 83 0 - 7.4-23.7 HB3 PRO 58 - QE PHE 392 far 0 92 0 - 8.5-39.7 QB GLU 114 - QE PHE 392 far 0 73 0 - 9.3-30.7 QB PRO 75 - QE PHE 392 far 0 100 0 - 9.5-27.3 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.83: QB ALA 95 + QE PHE 92 OK 83 98 90 94 4.6-6.1 3311/167=46, 1712/164=35...(12) HG2 LYS 80 - QE PHE 392 far 0 100 0 - 9.0-43.3 Violated in 20 structures by 0.82 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 2 out of 5 assignments used, quality = 0.94: QB ALA 116 + QE PHE 92 OK 90 90 100 100 2.7-4.4 176/2.2=70, 1657=54...(21) QG2 THR 56 + QE PHE 92 OK 38 83 65 70 4.7-8.3 1768/158=48, 1769/109=28...(4) QG2 THR 56 - QE PHE 392 far 4 83 5 - 4.5-11.1 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.1-9.7 QB ALA 116 - QE PHE 392 far 0 90 0 - 7.4-18.1 Violated in 9 structures by 0.09 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 1.8-3.5 3973=95, 174/2.2=67...(20) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 6.3-8.5 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 2 out of 6 assignments used, quality = 0.82: QD1 LEU 65 + QE PHE 92 OK 65 92 73 98 3.5-9.3 2395/2.2=54, 1598/158=32...(15) QD2 LEU 93 + QE PHE 92 OK 49 60 93 87 2.4-4.9 3318/165=32, 149/2.2=30...(11) QD1 LEU 65 - QE PHE 392 far 5 92 5 - 3.6-13.5 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.6-11.4 QD1 LEU 84 - QE PHE 92 far 0 60 0 - 9.0-11.9 QD1 LEU 84 - QE PHE 392 far 0 60 0 - 9.8-16.0 Violated in 14 structures by 0.23 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 2.0-3.5 148/2.2=66, 3354=64...(24) Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 62 + QE PHE 92 OK 95 100 95 100 2.5-8.4 147/2.2=72, 2309=50...(30) QD2 LEU 62 - QE PHE 392 far 5 100 5 - 3.1-15.6 Violated in 1 structures by 0.22 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 2.2-4.5 3349=89, 2.1/165=78...(23) Violated in 5 structures by 0.06 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 1.5-2.7 1.8/170=73, 156/2.2=54...(19) HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 6.8-10.1 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 7.4-10.7 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 8.3-11.7 QG GLN 105 - HZ PHE 92 far 0 97 0 - 8.5-11.9 HB2 PRO 58 - HZ PHE 392 far 0 100 0 - 9.1-56.9 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 2 out of 11 assignments used, quality = 1.00: HB VAL 119 + HZ PHE 92 OK 98 98 100 100 2.7-4.5 2.1/174=74, 2.1/181=68...(15) HG2 PRO 58 + HZ PHE 92 OK 87 87 100 100 3.6-4.3 2.3/170=69, 2.3/168=68...(15) QG GLU 54 - HZ PHE 392 far 0 92 0 - 5.4-39.2 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 5.8-8.1 QG GLU 54 - HZ PHE 92 far 0 92 0 - 6.5-13.0 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 7.5-11.1 QB GLN 107 - HZ PHE 92 far 0 83 0 - 8.1-12.7 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 9.4-11.6 HB2 GLN 64 - HZ PHE 92 far 0 100 0 - 9.5-13.5 HB2 GLN 64 - HZ PHE 392 far 0 100 0 - 9.6-48.5 QG GLU 125 - HZ PHE 92 far 0 71 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 9 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 1.5-3.9 1.8/168=72, 159/2.2=54...(20) QB GLN 59 - HZ PHE 92 far 4 83 5 - 3.7-7.4 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 5.7-8.2 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.2-8.1 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 6.8-12.0 QB GLU 114 - HZ PHE 92 far 0 73 0 - 8.4-9.6 QB GLN 105 - HZ PHE 92 far 0 100 0 - 8.7-11.2 QB GLN 59 - HZ PHE 392 far 0 83 0 - 9.0-39.2 HB3 PRO 58 - HZ PHE 392 far 0 92 0 - 9.1-57.3 Violated in 1 structures by 0.01 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 11 assignments used, quality = 0.84: QB ALA 61 + HZ PHE 92 OK 84 89 95 99 3.9-8.2 158/2.2=88, 233/115=55...(12) QB ALA 61 - HZ PHE 392 far 4 89 5 - 3.6-26.7 HG LEU 118 - HZ PHE 92 far 4 73 5 - 5.3-8.0 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 6.4-8.7 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 6.7-7.9 HG LEU 122 - HZ PHE 92 far 0 73 0 - 7.4-9.8 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 7.6-10.0 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.5-10.9 HB3 GLU 113 - HZ PHE 392 far 0 99 0 - 8.9-61.5 HB3 GLU 125 - HZ PHE 92 far 0 71 0 - 9.5-16.7 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 9.8-12.0 Violated in 17 structures by 0.49 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 1.9-3.4 163/2.2=64, 2.1/181=61...(17) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 7.8-10.3 Violated in 2 structures by 0.01 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 100 2.7-4.5 2.1/117=77, 1657/2.2=53...(16) QG2 THR 56 - HZ PHE 92 far 0 83 0 - 5.9-8.4 QG2 THR 56 - HZ PHE 392 far 0 83 0 - 6.0-25.2 QB ALA 116 - HZ PHE 392 far 0 90 0 - 8.4-32.9 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 9.1-12.0 Violated in 11 structures by 0.24 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 115 + HZ PHE 92 OK 94 100 95 99 3.8-5.8 1688/2.2=82, 1687/3.8=60...(8) HG LEU 62 + HZ PHE 92 OK 59 92 68 95 3.1-9.3 ~166=49, ~2302=38...(9) HG LEU 62 - HZ PHE 392 far 5 92 5 - 3.5-56.2 QB ALA 55 - HZ PHE 392 far 0 71 0 - 9.4-29.0 QB ALA 55 - HZ PHE 92 far 0 71 0 - 10.0-12.6 Violated in 5 structures by 0.11 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 115 + QE PHE 92 OK 98 100 100 98 1.8-3.8 1688=66, 1687/2.2=54...(15) HG LEU 62 + QE PHE 92 OK 55 92 63 95 2.5-8.7 2.1/166=48, ~147=29...(15) HG LEU 62 - QE PHE 392 far 5 92 5 - 2.5-38.8 QB ALA 55 - QE PHE 392 far 0 71 0 - 8.4-14.2 QB ALA 55 - QE PHE 92 far 0 71 0 - 8.7-11.8 Violated in 1 structures by 0.04 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 1.8-3.7 2.1/174=75, 3977/2.2=50...(18) HG LEU 65 - HZ PHE 92 far 0 90 0 - 6.7-13.4 HG LEU 65 - HZ PHE 392 far 0 90 0 - 7.5-51.6 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 2.7-4.3 165/2.2=85, 2.1/183=79...(13) Violated in 0 structures by 0.00 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 2.1-4.7 2.1/182=67, 167/2.2=66...(12) Violated in 5 structures by 0.07 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.70: HD2 ARG 44 + HH2 TRP 72 OK 70 81 90 97 2.0-6.6 185/2.5=72, 1.8/200=48...(7) HD2 ARG 44 - HH2 TRP 372 far 4 81 5 - 3.7-51.9 HD3 PRO 75 - HH2 TRP 72 far 3 68 5 - 4.9-12.1 QD ARG 74 - HH2 TRP 72 far 0 98 0 - 7.4-12.6 HD2 ARG 70 - HH2 TRP 72 far 0 73 0 - 8.8-12.5 Violated in 11 structures by 0.46 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.78: HD2 ARG 44 + HZ2 TRP 72 OK 78 83 95 99 2.3-8.8 1.8/186=66, 184/2.5=64...(11) HD2 ARG 44 - HZ2 TRP 372 far 4 83 5 - 2.2-53.0 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 5.9-11.6 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.7-11.3 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 8.2-11.7 Violated in 13 structures by 0.65 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.93: HD3 ARG 44 + HZ2 TRP 72 OK 91 100 93 98 2.4-8.1 1.8/185=65, 3.0/199=49...(13) HB2 CYS 69 + HZ2 TRP 72 OK 26 99 30 88 2.3-8.4 1.8/188=72, 200/2.5=23...(10) HD3 ARG 44 - HZ2 TRP 372 far 5 100 5 - 2.0-52.7 HG2 MET 83 - HZ2 TRP 72 far 2 93 3 - 5.2-18.3 HB2 CYS 69 - HZ2 TRP 372 far 0 99 0 - 7.0-52.0 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 8.2-15.4 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 8.5-58.7 HB3 PHE 50 - HZ2 TRP 372 far 0 100 0 - 9.5-47.2 Violated in 1 structures by 0.18 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.31: HB3 CYS 69 + HZ2 TRP 72 OK 31 68 80 57 3.4-9.5 1.8/186=17, ~200=16...(8) QB GLU 90 - HZ2 TRP 372 far 5 97 5 - 3.2-39.7 QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 6.0-24.0 HB3 CYS 69 - HZ2 TRP 372 far 0 68 0 - 6.5-53.2 Violated in 19 structures by 1.22 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLU 41 - HZ2 TRP 72 far 2 71 3 - 5.5-15.6 HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 6.3-14.5 HG3 GLU 76 - HZ2 TRP 72 far 0 99 0 - 6.5-17.3 HB2 LEU 89 - HZ2 TRP 372 far 0 71 0 - 7.4-59.9 HG2 PRO 40 - HZ2 TRP 372 far 0 73 0 - 8.9-48.9 HB2 LEU 89 - HZ2 TRP 72 far 0 71 0 - 9.3-21.0 HG2 GLU 41 - HZ2 TRP 372 far 0 71 0 - 9.8-47.2 Violated in 20 structures by 3.60 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 4 out of 17 assignments used, quality = 0.92: HG LEU 87 + HZ2 TRP 72 OK 61 68 90 99 2.1-26.5 2.1/192=72, ~204=46...(16) HG LEU 86 + HZ2 TRP 72 OK 59 76 78 100 2.6-23.5 2.1/194=66, 2.1/193=64...(19) HB2 LEU 86 + HZ2 TRP 72 OK 32 87 38 100 3.0-23.6 1.8/191=76, 3.2/194=54...(18) QE MET 83 + HZ2 TRP 72 OK 28 98 38 76 3.0-16.6 2937/198=47, 1635/195=19...(8) HG LEU 86 - HZ2 TRP 372 far 9 76 13 - 3.0-57.7 HB2 LEU 86 - HZ2 TRP 372 far 9 87 10 - 3.5-59.7 HG LEU 87 - HZ2 TRP 372 far 7 68 10 - 2.3-54.5 QB LEU 84 - HZ2 TRP 72 far 5 65 8 - 5.1-19.0 QB ARG 48 - HZ2 TRP 72 far 3 100 3 - 4.5-11.4 QE MET 83 - HZ2 TRP 372 far 2 98 3 - 5.1-32.1 QB LEU 84 - HZ2 TRP 372 far 2 65 3 - 5.0-40.9 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 5.8-15.2 QB ARG 48 - HZ2 TRP 372 far 0 100 0 - 6.6-32.2 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 7.2-17.8 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 7.7-12.1 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 8.6-12.2 HB2 LEU 45 - HZ2 TRP 372 far 0 65 0 - 8.7-44.9 Violated in 2 structures by 0.77 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.87: HB3 LEU 86 + HZ2 TRP 72 OK 87 100 88 99 3.2-23.1 3.2/194=53, 3.2/193=52...(17) HB3 LEU 86 - HZ2 TRP 372 far 13 100 13 - 2.8-57.9 ?HB3 LEU 73 - HZ2 TRP 72 far 2 84 3 - 5.2-7.7 HB3 LEU 89 - HZ2 TRP 372 far 0 100 0 - 7.8-59.8 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 8.0-13.6 HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 8.4-53.1 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 9.3-20.9 Violated in 17 structures by 1.83 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 87 + HZ2 TRP 72 OK 94 100 95 99 1.5-21.9 204/2.5=78, 3134/198=50...(15) QD2 LEU 87 - HZ2 TRP 372 far 12 100 13 - 1.8-30.1 ?HB3 LEU 73 - HZ2 TRP 72 far 2 100 3 - 5.2-7.7 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 7.5-14.1 HG LEU 65 - HZ2 TRP 372 far 0 65 0 - 8.1-50.5 Violated in 3 structures by 0.98 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 1 out of 8 assignments used, quality = 0.87: QD2 LEU 86 + HZ2 TRP 72 OK 87 99 88 100 1.9-18.0 2.1/194=74, 3.2/191=63...(17) QD2 LEU 86 - HZ2 TRP 372 far 12 99 13 - 3.2-32.7 ?HB3 LEU 73 - HZ2 TRP 72 far 10 100 10 - 5.2-7.7 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 5.9-13.9 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 6.2-18.0 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 7.4-14.4 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 7.7-30.7 QQG VAL 104 - HZ2 TRP 372 far 0 73 0 - 9.9-18.7 Violated in 17 structures by 1.76 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.64: QD1 LEU 86 + HZ2 TRP 72 OK 64 71 90 100 1.8-20.5 2.1/193=70, 3.2/191=61...(21) ?HB3 LEU 73 - HZ2 TRP 72 far 9 92 10 - 5.2-7.7 QD1 LEU 86 - HZ2 TRP 372 far 9 71 13 - 2.1-32.0 Violated in 3 structures by 1.35 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 2.7-6.0 2.1/198=90, 3110/192=60...(26) HB3 ARG 44 + HZ2 TRP 72 OK 77 100 78 100 3.1-9.4 3.0/199=72, 4.0/185=61...(17) ?HB3 LEU 73 - HZ2 TRP 72 poor 13 41 33 - 5.2-7.7 HB3 ARG 44 - HZ2 TRP 372 far 5 100 5 - 2.6-51.0 QD1 LEU 73 - HZ2 TRP 372 far 0 96 0 - 6.5-28.5 QD2 LEU 62 - HZ2 TRP 372 far 0 99 0 - 9.4-28.9 Violated in 1 structures by 0.07 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.3-3.8 207/2.5=64, 3134/192=56...(24) QD2 LEU 73 - HZ2 TRP 372 far 0 99 0 - 6.3-30.4 Violated in 2 structures by 0.02 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.92: HG3 ARG 44 + HZ2 TRP 72 OK 92 97 95 99 3.2-9.7 3.0/185=64, 3.0/186=55...(17) HG3 ARG 44 - HZ2 TRP 372 far 5 97 5 - 3.6-51.5 Violated in 10 structures by 0.48 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 2 out of 7 assignments used, quality = 0.97: HD3 ARG 44 + HH2 TRP 72 OK 91 100 93 99 1.9-5.7 1.8/184=74, 186/2.5=59...(10) HB2 CYS 69 + HH2 TRP 72 OK 62 99 70 90 2.9-9.2 ~188=51, ~213=34...(10) HD3 ARG 44 - HH2 TRP 372 far 2 100 3 - 3.3-51.3 HB2 CYS 69 - HH2 TRP 372 far 0 99 0 - 6.1-51.0 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 6.5-18.7 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 7.6-57.3 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 8.9-15.2 Violated in 2 structures by 0.09 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 3 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 72 poor 11 100 23 49 4.7-24.8 3204/120=33, 3205=23 QB GLU 90 - HH2 TRP 372 far 5 100 5 - 5.2-38.8 HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 8.4-12.7 Violated in 20 structures by 2.39 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 6 assignments used, quality = 0.00: HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 7.0-13.0 HG3 GLU 76 - HH2 TRP 72 far 0 90 0 - 8.7-18.6 HB2 LEU 89 - HH2 TRP 372 far 0 100 0 - 8.9-58.9 HB2 LEU 89 - HH2 TRP 72 far 0 100 0 - 9.2-22.1 HG3 GLU 85 - HH2 TRP 372 far 0 98 0 - 9.8-60.7 HG3 GLU 85 - HH2 TRP 72 far 0 98 0 - 9.8-17.4 Violated in 20 structures by 3.92 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 3 out of 18 assignments used, quality = 0.86: HG LEU 87 + HH2 TRP 72 OK 65 68 95 100 1.4-27.3 2.1/204=91, 2.1/205=77...(14) HG LEU 86 + HH2 TRP 72 OK 51 76 68 99 3.3-24.2 ~194=43, ~193=42...(18) HB2 LEU 86 + HH2 TRP 72 OK 21 87 25 99 3.8-24.0 ~191=49, 3114/204=33...(17) HG LEU 86 - HH2 TRP 372 far 8 76 10 - 4.3-56.3 QE MET 83 - HH2 TRP 72 far 7 98 8 - 2.7-17.2 HG LEU 87 - HH2 TRP 372 far 7 68 10 - 1.9-53.3 HB2 LEU 86 - HH2 TRP 372 far 7 87 8 - 4.2-58.6 QB ARG 48 - HH2 TRP 72 lone 4 100 50 7 4.7-10.8 2.8/1982=3, 2.1/1988=2 QB LEU 84 - HH2 TRP 72 far 3 65 5 - 5.3-19.8 QE MET 83 - HH2 TRP 372 far 2 98 3 - 4.7-31.2 HB3 GLU 41 - HH2 TRP 72 far 2 95 3 - 4.9-13.2 HG2 ARG 78 - HH2 TRP 72 far 0 93 0 - 6.2-18.3 QB LEU 84 - HH2 TRP 372 far 0 65 0 - 6.5-39.8 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 7.3-13.1 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 7.6-12.6 QB ARG 48 - HH2 TRP 372 far 0 100 0 - 7.9-31.2 HB2 LEU 45 - HH2 TRP 372 far 0 65 0 - 8.9-43.7 HB3 GLU 41 - HH2 TRP 372 far 0 95 0 - 9.7-46.9 Violated in 3 structures by 0.88 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.94: QD2 LEU 87 + HH2 TRP 72 OK 94 100 95 99 1.7-22.4 3090=61, 2.1/205=48...(14) QD2 LEU 87 - HH2 TRP 372 far 10 100 10 - 3.0-29.2 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.5-14.6 HG LEU 65 - HH2 TRP 372 far 0 65 0 - 9.3-49.4 Violated in 5 structures by 1.07 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 12 assignments used, quality = 0.95: QD1 LEU 87 + HH2 TRP 72 OK 95 100 95 100 1.9-20.8 2.1/204=86, 3.9/120=47...(18) QD1 LEU 87 - HH2 TRP 372 far 10 100 10 - 3.1-29.0 QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 5.4-15.9 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 5.9-10.8 QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 6.8-29.2 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 7.4-13.2 QD2 LEU 45 - HH2 TRP 372 far 0 97 0 - 8.5-21.7 QD2 LEU 89 - HH2 TRP 372 far 0 100 0 - 8.7-32.5 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 8.9-25.6 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 9.1-19.2 Violated in 8 structures by 0.93 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HH2 TRP 72 OK 96 96 100 100 2.6-5.5 2.1/207=82, 3110/204=64...(18) HB3 ARG 44 + HH2 TRP 72 OK 71 100 75 95 2.1-7.6 4.0/184=53, ~199=38...(13) HB3 ARG 44 - HH2 TRP 372 far 5 100 5 - 4.3-49.9 QD1 LEU 73 - HH2 TRP 372 far 5 96 5 - 5.2-27.7 ?HB3 LEU 73 - HH2 TRP 72 far 2 41 5 - 5.5-8.0 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 9.7-13.6 Violated in 5 structures by 0.09 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.8-4.2 198/2.5=69, 3134/204=68...(20) QD2 LEU 73 - HH2 TRP 372 far 5 99 5 - 4.7-29.5 Violated in 3 structures by 0.03 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HE3 TRP 72 far 7 100 8 - 5.1-7.2 QD2 LEU 68 - HE3 TRP 72 far 5 90 5 - 5.2-11.3 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 8.0-15.8 QD1 LEU 93 - HE3 TRP 372 far 0 87 0 - 9.8-30.2 Violated in 20 structures by 1.75 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 2 out of 9 assignments used, quality = 0.81: QD1 LEU 87 + HE3 TRP 72 OK 63 76 85 98 4.1-21.8 ~215=44, 216/2.5=42...(12) HG LEU 73 + HE3 TRP 72 OK 50 60 85 98 3.4-6.0 2.1/211=68, 2.1/210=47...(11) ?HB3 LEU 73 - HE3 TRP 72 far 7 96 8 - 5.1-7.2 QD1 LEU 87 - HE3 TRP 372 far 2 76 3 - 5.5-26.6 QD1 LEU 84 - HE3 TRP 72 far 2 76 3 - 5.6-17.3 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 8.0-13.8 QD1 LEU 84 - HE3 TRP 372 far 0 76 0 - 8.5-26.7 HG LEU 73 - HE3 TRP 372 far 0 60 0 - 9.7-50.7 QD2 LEU 89 - HE3 TRP 372 far 0 71 0 - 9.9-30.1 Violated in 7 structures by 0.08 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.8-5.1 2.1/211=71, 1925=55...(14) HB3 ARG 44 + HE3 TRP 72 OK 48 99 68 73 2.3-8.2 217/2.5=22, 1825/125=21...(9) ?HB3 LEU 73 - HE3 TRP 72 far 4 40 10 - 5.1-7.2 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 5.7-46.9 QD1 LEU 73 - HE3 TRP 372 far 0 99 0 - 8.1-25.1 Violated in 5 structures by 0.10 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + HE3 TRP 72 OK 98 99 100 100 2.5-5.2 218/2.5=66, 2.1/210=50...(14) QD2 LEU 73 - HE3 TRP 372 far 0 99 0 - 7.0-27.0 Violated in 15 structures by 0.29 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.32: HB2 TRP 72 + HZ3 TRP 72 OK 32 100 33 98 4.8-6.1 1.8/214=73, 122/2.5=61...(8) HB2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 7.7-47.2 Violated in 20 structures by 1.52 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.69: HA CYS 69 + HZ3 TRP 72 OK 69 90 80 95 2.0-9.1 123/2.5=73, 2637/214=42...(9) HA CYS 69 - HZ3 TRP 372 far 0 90 0 - 7.6-47.9 Violated in 10 structures by 1.28 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.67: HB3 TRP 72 + HZ3 TRP 72 OK 67 100 68 99 4.8-6.3 1.8/212=79, 124/2.5=72...(11) QB PRO 40 - HZ3 TRP 72 poor 13 57 23 - 3.5-8.8 HD3 ARG 78 - HZ3 TRP 72 far 2 99 3 - 5.2-18.4 HB3 TRP 72 - HZ3 TRP 372 far 0 100 0 - 7.4-47.5 QB PRO 40 - HZ3 TRP 372 far 0 57 0 - 7.5-30.7 Violated in 20 structures by 1.25 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 87 + HZ3 TRP 72 OK 95 100 95 100 1.8-23.1 204/2.4=80, 3134/218=48...(13) QD2 LEU 87 - HZ3 TRP 372 far 13 100 13 - 4.4-27.5 HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 6.6-16.2 Violated in 13 structures by 1.28 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 2 out of 11 assignments used, quality = 0.85: QD1 LEU 87 + HZ3 TRP 72 OK 72 76 95 99 3.0-21.6 2.1/215=74, ~204=49...(11) HG LEU 73 + HZ3 TRP 72 OK 46 60 78 99 4.0-6.1 2.1/218=66, 2.1/217=41...(15) QD1 LEU 87 - HZ3 TRP 372 far 8 76 10 - 4.3-27.3 QD1 LEU 84 - HZ3 TRP 72 far 2 76 3 - 5.5-16.9 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 6.9-14.3 HG LEU 73 - HZ3 TRP 372 far 0 60 0 - 7.4-51.6 QD1 LEU 84 - HZ3 TRP 372 far 0 76 0 - 8.1-27.6 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.7-19.5 QD2 LEU 89 - HZ3 TRP 372 far 0 71 0 - 10.0-30.8 Violated in 12 structures by 0.14 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 3.1-5.3 2.1/218=76, 3110/215=61...(16) HB3 ARG 44 + HZ3 TRP 72 OK 52 97 78 69 1.8-8.2 206/2.4=28, 210/2.5=24...(8) HB3 ARG 44 - HZ3 TRP 372 far 2 97 3 - 5.6-47.8 ?HB3 LEU 73 - HZ3 TRP 72 far 2 40 5 - 5.5-8.2 QD1 LEU 73 - HZ3 TRP 372 far 0 100 0 - 6.2-26.0 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.6-14.9 Violated in 5 structures by 0.15 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.6-5.3 207/2.4=70, 211/2.5=66...(16) QD2 LEU 73 - HZ3 TRP 372 far 5 100 5 - 5.1-27.9 Violated in 14 structures by 0.27 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 2.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.96: HB3 TRP 72 + HD1 TRP 72 OK 92 97 100 95 2.6-3.9 3.9=59, 3.0/50=53...(9) QB PRO 40 + HD1 TRP 72 OK 43 89 55 89 2.5-14.4 2.2/51=55, 2.2/222=44...(7) HA ARG 44 - HD1 TRP 72 far 10 83 13 - 3.2-10.6 QB PRO 40 - HD1 TRP 372 far 4 89 5 - 2.1-32.0 HD3 ARG 78 - HD1 TRP 72 far 2 85 3 - 4.6-17.8 HA ARG 44 - HD1 TRP 372 far 0 83 0 - 6.1-48.2 Violated in 9 structures by 0.13 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 0 out of 7 assignments used, quality = 0.00: HG2 PRO 40 - HD1 TRP 72 poor 15 76 20 - 3.9-18.5 HG3 GLU 76 - HD1 TRP 72 far 7 99 8 - 3.6-16.4 HG2 PRO 40 - HD1 TRP 372 far 4 76 5 - 4.2-46.9 HG2 GLU 41 - HD1 TRP 72 far 3 68 5 - 3.2-18.9 HG2 GLU 41 - HD1 TRP 372 far 0 68 0 - 7.0-45.7 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 8.7-18.5 HB2 LEU 89 - HD1 TRP 372 far 0 73 0 - 9.2-58.0 Violated in 20 structures by 2.58 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 0 out of 8 assignments used, quality = 0.00: HG3 PRO 40 - HD1 TRP 72 poor 19 99 23 84 4.2-18.2 2.2/1567=58, 1546/51=57, ~251=10 HG3 PRO 40 - HD1 TRP 372 far 5 99 5 - 4.7-46.6 QB PRO 75 - HD1 TRP 72 far 2 90 3 - 5.6-10.3 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 7.2-17.5 QB GLN 105 - HD1 TRP 372 far 0 97 0 - 7.9-42.5 QB GLU 85 - HD1 TRP 372 far 0 87 0 - 8.5-42.9 QB GLU 67 - HD1 TRP 72 far 0 89 0 - 8.5-12.2 HB3 PRO 38 - HD1 TRP 372 far 0 71 0 - 9.0-42.4 Violated in 20 structures by 1.75 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 10 assignments used, quality = 0.28: QB ALA 43 + HD1 TRP 72 OK 28 95 30 97 2.4-9.6 1651=55, 1632/50=44...(12) ?HB3 LEU 73 - HD1 TRP 72 far 7 45 15 - 3.4-6.3 QB ALA 43 - HD1 TRP 372 far 5 95 5 - 4.0-21.8 QG ARG 48 - HD1 TRP 372 far 0 100 0 - 6.8-30.8 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.5-15.8 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 7.7-15.3 HG2 LYS 80 - HD1 TRP 72 far 0 100 0 - 8.0-15.5 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 9.0-14.8 HG LEU 45 - HD1 TRP 372 far 0 99 0 - 9.9-43.9 HG2 LYS 80 - HD1 TRP 372 far 0 100 0 - 9.9-59.8 Violated in 15 structures by 2.09 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.30: ?HB3 LEU 73 + HD1 TRP 72 OK 30 100 70 42 3.4-6.3 259/2.6=40, 232/6.0=3 QG2 VAL 77 - HD1 TRP 72 far 7 87 8 - 2.8-13.8 QG1 VAL 77 - HD1 TRP 72 far 5 100 5 - 4.4-14.2 QD2 LEU 86 - HD1 TRP 372 far 2 93 3 - 5.3-31.7 QD2 LEU 86 - HD1 TRP 72 far 2 93 3 - 5.4-18.8 QG1 VAL 88 - HD1 TRP 372 far 0 100 0 - 7.5-29.3 QG1 VAL 88 - HD1 TRP 72 far 0 100 0 - 8.4-17.7 QD2 LEU 118 - HD1 TRP 72 far 0 97 0 - 9.6-21.8 Violated in 18 structures by 1.18 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.22: QD1 LEU 86 + HD1 TRP 72 OK 22 97 25 89 4.4-21.4 3068/227=52, 260/2.6=40...(8) ?HB3 LEU 73 - HD1 TRP 72 lone 10 91 60 19 3.4-6.3 260/2.6=18 QD1 LEU 86 - HD1 TRP 372 far 7 97 8 - 3.6-30.5 Violated in 20 structures by 3.30 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.78: QD1 LEU 73 + HD1 TRP 72 OK 54 73 75 99 2.4-6.1 2.1/227=70, 3.2/224=59...(15) HB3 ARG 44 + HD1 TRP 72 OK 51 97 55 95 2.5-12.0 4.1/54=48, ~256=33...(16) ?HB3 LEU 73 - HD1 TRP 72 poor 9 43 73 29 3.4-6.3 1777/227=16, 283/6.0=6...(4) HB3 ARG 44 - HD1 TRP 372 far 5 97 5 - 4.1-49.2 Violated in 12 structures by 0.34 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HD1 TRP 72 OK 99 99 100 100 2.9-5.2 3.2/224=62, 1786=58...(16) QD2 LEU 73 - HD1 TRP 372 far 0 99 0 - 9.8-28.8 Violated in 5 structures by 0.20 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.91: HD3 PRO 97 + QE TYR 52 OK 91 96 95 100 2.0-16.1 241/2.2=81, 2728/3485=59...(20) HD3 PRO 97 - QE TYR 352 far 5 96 5 - 3.2-39.4 QD ARG 124 - QE TYR 52 far 0 65 0 - 8.9-15.0 QD ARG 103 - QE TYR 52 far 0 100 0 - 8.9-19.8 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.5-11.2 QD ARG 103 - QE TYR 352 far 0 100 0 - 9.8-30.0 Violated in 1 structures by 0.63 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.99: QB TYR 52 + QE TYR 52 OK 99 100 100 99 4.0-4.0 4.0=70, 2.5/2068=38...(15) HB2 ASP 120 - QE TYR 52 far 0 71 0 - 6.5-10.6 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 7.4-40.8 Violated in 20 structures by 0.42 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.90: HB2 PRO 58 + QE TYR 52 OK 90 95 95 100 2.8-8.6 2.3/46=77, 2131/238=44...(17) HB2 PRO 58 - QE TYR 352 far 5 95 5 - 3.1-37.4 HG2 GLU 60 - QE TYR 52 far 0 100 0 - 6.4-8.8 HG2 GLU 60 - QE TYR 352 far 0 100 0 - 6.5-33.8 QG GLN 105 - QE TYR 52 far 0 99 0 - 9.0-19.8 Violated in 9 structures by 0.49 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 4 out of 10 assignments used, quality = 1.00: QG GLU 54 + QE TYR 52 OK 84 93 95 95 2.6-5.3 2190=51, 243/2.2=42...(13) HG2 PRO 58 + QE TYR 52 OK 81 89 95 96 4.0-9.6 2.3/230=47, 3.8/46=37...(13) HG2 PRO 97 + QE TYR 52 OK 79 99 83 96 2.9-17.1 2.3/228=39, ~241=27...(17) HB VAL 119 + QE TYR 52 OK 69 99 78 90 3.6-12.3 2.1/238=57, ~250=28...(13) HG2 PRO 58 - QE TYR 352 far 4 89 5 - 1.8-38.7 HG2 PRO 97 - QE TYR 352 far 2 99 3 - 4.2-41.2 HB VAL 119 - QE TYR 352 far 0 99 0 - 4.9-39.6 QG GLU 125 - QE TYR 52 far 0 68 0 - 8.0-19.4 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 8.4-11.1 QB GLN 107 - QE TYR 52 far 0 81 0 - 9.2-16.2 Violated in 12 structures by 0.09 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 2 out of 13 assignments used, quality = 0.81: HB3 PRO 58 + QE TYR 52 OK 57 63 93 99 2.5-8.4 2.3/46=64, 1.8/230=59...(17) QB GLU 54 + QE TYR 52 OK 55 60 95 96 2.9-4.9 2.1/2190=53, 2.5/2183=52...(10) HB3 PRO 58 - QE TYR 352 far 3 63 5 - 2.1-37.1 HB3 PRO 97 - QE TYR 52 far 0 96 0 - 5.1-18.8 HB3 PRO 97 - QE TYR 352 far 0 96 0 - 5.8-41.4 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 5.8-19.1 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 6.3-20.6 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 6.4-39.5 QB GLU 99 - QE TYR 52 far 0 100 0 - 7.8-19.2 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 8.6-40.6 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 8.7-20.3 QB GLU 99 - QE TYR 352 far 0 100 0 - 8.9-30.1 QB GLU 54 - QE TYR 352 far 0 60 0 - 9.5-26.0 Violated in 12 structures by 0.36 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 1 out of 14 assignments used, quality = 0.93: QB ALA 61 + QE TYR 52 OK 93 96 100 98 2.3-3.9 244/2.2=61, 1664=47...(16) HG LEU 122 - QE TYR 52 far 0 60 0 - 6.7-16.3 HG LEU 118 - QE TYR 52 far 0 60 0 - 7.0-15.2 HG LEU 122 - QE TYR 352 far 0 60 0 - 7.7-43.0 QB ALA 61 - QE TYR 352 far 0 96 0 - 7.9-10.9 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 8.2-17.4 HB3 PRO 112 - QE TYR 352 far 0 100 0 - 8.4-37.2 HB2 LEU 93 - QE TYR 352 far 0 71 0 - 8.6-38.2 HG LEU 118 - QE TYR 352 far 0 60 0 - 8.9-43.4 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 8.9-19.4 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 8.9-15.1 HB3 ARG 103 - QE TYR 352 far 0 97 0 - 9.4-44.8 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 9.4-18.0 HB3 PRO 109 - QE TYR 52 far 0 85 0 - 9.9-17.7 Violated in 18 structures by 0.48 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.82: HG12 ILE 100 + QE TYR 52 OK 59 68 88 98 3.5-16.0 2.1/3485=77, ~3486=46...(11) QB ALA 95 + QE TYR 52 OK 56 98 58 99 5.1-14.8 246/2.2=80, 1713/229=60...(9) HG12 ILE 100 - QE TYR 352 far 3 68 5 - 4.4-40.8 QB ALA 95 - QE TYR 352 far 0 98 0 - 5.9-11.5 QG ARG 66 - QE TYR 52 far 0 96 0 - 9.6-12.0 Violated in 18 structures by 0.84 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.57: QB ALA 55 + QE TYR 52 OK 57 100 63 92 5.4-6.2 4.6/2183=48...(7) QB ALA 115 - QE TYR 52 far 0 73 0 - 6.1-13.4 QB ALA 115 - QE TYR 352 far 0 73 0 - 6.5-17.0 QB ALA 102 - QE TYR 52 far 0 89 0 - 9.2-19.5 QB ALA 102 - QE TYR 352 far 0 89 0 - 9.4-19.6 Violated in 20 structures by 1.51 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 56 + QE TYR 52 OK 100 100 100 100 2.0-5.3 1768/233=68, 1769=65...(14) QG2 THR 56 - QE TYR 352 far 0 100 0 - 7.6-12.4 HG3 GLN 91 - QE TYR 52 far 0 100 0 - 8.8-17.5 Violated in 1 structures by 0.07 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 3 out of 16 assignments used, quality = 0.98: QD1 ILE 100 + QE TYR 52 OK 90 97 95 98 2.3-13.0 3485=61, 3486/2.2=44...(14) QG2 ILE 100 + QE TYR 52 OK 61 98 65 95 3.5-13.3 3465/240=45, 3.2/3485=41...(13) HB3 LEU 96 + QE TYR 52 OK 40 60 73 92 2.3-15.6 3.2/240=47, 3.2/239=34...(10) QQG VAL 104 - QE TYR 52 far 6 85 8 - 4.6-12.5 QG2 ILE 100 - QE TYR 352 far 5 98 5 - 3.1-19.1 QD1 ILE 100 - QE TYR 352 far 2 97 3 - 2.6-16.7 HB3 LEU 96 - QE TYR 352 far 2 60 3 - 2.5-38.0 QQG VAL 104 - QE TYR 352 far 0 85 0 - 5.1-04.7 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.3-14.1 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 5.6-18.7 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 6.1-12.9 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 6.3-15.3 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 7.2-20.4 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 8.2-12.0 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 8.6-14.8 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 9.1-21.2 Violated in 2 structures by 0.44 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 119 + QE TYR 52 OK 93 98 95 100 1.9-10.8 250/2.2=59, 3974=58...(20) QG2 VAL 119 - QE TYR 352 far 5 98 5 - 2.9-16.4 HG LEU 65 - QE TYR 52 far 0 100 0 - 7.8-10.4 Violated in 4 structures by 0.46 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QE TYR 52 OK 95 100 95 100 3.8-13.3 2.1/240=92, 251/2.2=78...(16) QD1 LEU 96 - QE TYR 352 far 5 100 5 - 4.1-14.8 Violated in 4 structures by 0.47 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QE TYR 52 OK 95 100 95 100 1.7-12.5 252/2.2=73, 3346=62...(22) QD2 LEU 96 - QE TYR 352 far 5 100 5 - 1.8-14.4 Violated in 2 structures by 0.44 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.94: HD3 PRO 97 + QD TYR 52 OK 94 99 95 100 2.2-17.0 228/2.2=55, 3327/252=46...(17) HD3 PRO 97 - QD TYR 352 far 5 99 5 - 2.9-37.8 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.6-9.2 Violated in 11 structures by 0.82 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.2-2.3 2.3=100 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 8.4-10.1 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 9.4-39.6 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 2 out of 11 assignments used, quality = 0.65: QG GLU 54 + QD TYR 52 OK 55 83 73 92 3.9-6.2 2190/2.2=41, 2191=32...(12) HG2 PRO 97 + QD TYR 52 OK 22 100 23 98 4.0-17.7 2.3/241=54, 2.3/40=33...(15) HG2 PRO 58 - QD TYR 352 far 4 76 5 - 4.1-37.1 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 5.0-39.6 HB VAL 119 - QD TYR 52 far 0 93 0 - 5.5-12.3 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 5.6-10.7 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 6.4-9.8 HB VAL 119 - QD TYR 352 far 0 93 0 - 6.7-38.2 HB2 LEU 89 - QD TYR 352 far 0 87 0 - 9.9-39.3 QG GLU 125 - QD TYR 52 far 0 83 0 - 9.9-18.5 QB GLN 107 - QD TYR 52 far 0 92 0 - 10.0-15.6 Violated in 20 structures by 0.91 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 10 assignments used, quality = 0.92: QB ALA 61 + QD TYR 52 OK 92 96 100 96 1.8-3.0 233/2.2=56, 1665=48...(15) HB2 LEU 93 - QD TYR 52 far 0 71 0 - 7.2-18.0 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 7.4-36.1 HB2 LEU 93 - QD TYR 352 far 0 71 0 - 7.6-37.0 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 7.9-15.8 HG LEU 118 - QD TYR 52 far 0 60 0 - 8.0-14.7 HG LEU 122 - QD TYR 52 far 0 60 0 - 8.7-16.1 QB ALA 61 - QD TYR 352 far 0 96 0 - 9.1-09.7 HG LEU 122 - QD TYR 352 far 0 60 0 - 9.6-41.4 HG LEU 118 - QD TYR 352 far 0 60 0 - 10.0-42.2 Violated in 2 structures by 0.01 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 15 assignments used, quality = 0.59: HB3 PRO 58 + QD TYR 52 OK 39 89 45 99 3.8-9.6 2.3/42=58, ~230=39...(15) HG3 PRO 97 + QD TYR 52 OK 32 99 33 99 4.5-17.1 2.3/241=61, 2.3/40=37...(16) HB3 PRO 58 - QD TYR 352 far 4 89 5 - 3.6-35.9 HG3 PRO 97 - QD TYR 352 far 2 99 3 - 4.8-39.8 QB GLN 59 - QD TYR 352 far 0 87 0 - 6.8-20.8 QB GLN 59 - QD TYR 52 far 0 87 0 - 7.2-8.5 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 7.4-36.3 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 8.1-14.3 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 8.7-15.9 QB GLN 105 - QD TYR 52 far 0 100 0 - 9.0-18.7 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 9.2-23.1 HG2 PRO 109 - QD TYR 52 far 0 93 0 - 9.4-19.5 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 9.8-42.4 QB GLU 67 - QD TYR 52 far 0 57 0 - 9.9-12.4 QB GLN 105 - QD TYR 352 far 0 100 0 - 9.9-25.5 Violated in 20 structures by 1.23 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.93: QB ALA 95 + QD TYR 52 OK 93 100 95 98 3.3-15.9 1713/2.3=68, 1723/60=50...(9) QB ALA 95 - QD TYR 352 far 5 100 5 - 3.9-10.2 QG ARG 66 - QD TYR 52 far 0 87 0 - 8.7-11.3 QG ARG 48 - QD TYR 52 far 0 98 0 - 9.2-11.8 Violated in 10 structures by 0.81 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 - QD TYR 52 far 7 90 8 - 5.8-6.5 HB3 LEU 118 - QD TYR 52 far 0 89 0 - 8.7-15.8 QB ALA 102 - QD TYR 52 far 0 100 0 - 9.1-19.6 QB ALA 102 - QD TYR 352 far 0 100 0 - 9.6-18.3 Violated in 20 structures by 1.65 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 56 + QD TYR 52 OK 100 100 100 100 1.9-4.9 2.1/44=89, 236/2.2=78...(11) HB3 LEU 62 - QD TYR 52 far 2 68 3 - 5.2-9.2 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 7.0-18.9 QG2 THR 56 - QD TYR 352 far 0 100 0 - 9.2-11.1 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 9.2-31.4 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 9.8-35.4 Violated in 1 structures by 0.02 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 3 out of 13 assignments used, quality = 0.90: HB3 LEU 96 + QD TYR 52 OK 67 78 88 97 1.7-16.4 3.2/252=53, 3.2/251=39...(13) QD1 ILE 100 + QD TYR 52 OK 58 87 70 96 3.7-13.4 3485/2.2=47, 3486=47...(10) QG2 ILE 100 + QD TYR 52 OK 29 100 30 95 4.2-13.5 3465/252=52, 1609/251=41...(12) HB3 LEU 96 - QD TYR 352 far 4 78 5 - 1.8-36.4 QG2 ILE 100 - QD TYR 352 far 2 100 3 - 4.5-17.7 QD1 ILE 100 - QD TYR 352 far 2 87 3 - 4.0-15.4 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.1-12.5 QQG VAL 104 - QD TYR 352 far 0 68 0 - 5.6-03.8 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 6.6-14.0 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 7.0-12.3 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 7.0-17.6 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 7.5-13.9 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 7.6-12.9 Violated in 13 structures by 0.56 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.87: QG2 VAL 119 + QD TYR 52 OK 87 98 90 99 3.5-10.9 238/2.2=74, 1753/252=56...(12) QG2 VAL 119 - QD TYR 352 far 5 98 5 - 4.8-15.1 HG LEU 65 - QD TYR 52 far 0 100 0 - 6.2-8.8 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 9.0-11.5 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 = 0.95: QD1 LEU 96 + QD TYR 52 OK 95 100 95 100 3.5-13.8 2.1/252=92, 239/2.2=67...(12) QD1 LEU 96 - QD TYR 352 far 5 100 5 - 3.8-13.8 Violated in 3 structures by 0.49 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + QD TYR 52 OK 94 100 95 99 1.6-13.2 240/2.2=57, 2.1/251=43...(17) QD2 LEU 96 - QD TYR 352 far 5 100 5 - 1.9-13.2 Violated in 7 structures by 0.56 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.48: HA CYS 49 + HE1 HIS 51 OK 48 100 65 74 2.8-7.9 3.0/256=60, 3.0/257=33 Violated in 19 structures by 1.33 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 48 - HE1 HIS 51 far 3 65 5 - 6.7-11.6 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 8.3-31.3 HD3 PRO 98 - HE1 HIS 51 far 0 63 0 - 8.4-30.5 HD2 PRO 97 - HE1 HIS 51 far 0 97 0 - 9.1-26.1 Violated in 20 structures by 3.35 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.51: HB2 CYS 49 + HE1 HIS 51 OK 51 95 65 83 4.4-9.7 3.0/254=70, 1.8/257=44 Violated in 17 structures by 1.75 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.83: HB3 CYS 49 + HE1 HIS 51 OK 59 96 70 89 3.2-8.2 1.8/256=70, 3.0/254=62 HB3 HIS 51 + HE1 HIS 51 OK 59 81 100 73 4.7-5.1 5.3=62, 784/7.3=23, 2046/1726=6 Violated in 6 structures by 0.13 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 53 - HE1 HIS 51 far 0 90 0 - 7.7-9.3 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 8.6-32.0 HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 9.3-15.4 QG GLU 90 - HE1 HIS 51 far 0 60 0 - 9.6-30.9 Violated in 20 structures by 4.31 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 8.7-33.1 HB2 GLU 53 - HE1 HIS 51 far 0 78 0 - 9.6-11.3 Violated in 20 structures by 5.88 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: QB ARG 48 - HE1 HIS 51 far 0 100 0 - 6.6-11.2 HB3 GLU 53 - HE1 HIS 51 far 0 99 0 - 8.0-9.6 Violated in 20 structures by 3.39 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.5=97, 1.8/263=82...(9) HB2 PHE 47 - QE PHE 50 far 7 93 8 - 5.1-9.0 Violated in 10 structures by 0.01 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.86: QB TYR 52 + QE PHE 50 OK 86 87 100 99 1.9-4.2 2.3/60=75, 2.5/2071=47...(8) Violated in 1 structures by 0.01 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.5=85, 1.8/261=72...(10) HB2 CYS 69 - QE PHE 50 far 0 89 0 - 8.1-11.5 Violated in 20 structures by 0.19 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.82: HB2 GLN 64 + QE PHE 50 OK 82 99 90 92 1.9-5.6 275/2.2=62, 2330/71=42...(6) QG GLU 54 - QE PHE 50 far 0 68 0 - 7.6-10.0 HG2 PRO 58 - QE PHE 350 far 0 60 0 - 7.8-33.9 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 8.1-17.4 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 8.3-11.7 HB VAL 119 - QE PHE 50 far 0 83 0 - 8.6-11.3 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 9.0-18.8 HB2 LEU 89 - QE PHE 350 far 0 73 0 - 9.9-36.6 Violated in 7 structures by 0.44 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 2 out of 7 assignments used, quality = 0.96: HB3 GLN 64 + QE PHE 50 OK 83 98 90 94 2.3-5.4 1.8/264=73, ~275=42...(8) QG GLU 53 + QE PHE 50 OK 77 100 88 88 3.5-5.3 2088/60=37, 801/797=30...(7) HB2 LEU 68 - QE PHE 50 far 9 95 10 - 4.3-8.1 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 5.5-7.9 QB GLU 67 - QE PHE 50 far 0 63 0 - 5.9-8.3 QG GLU 90 - QE PHE 50 far 0 97 0 - 8.6-21.1 QB GLN 71 - QE PHE 50 far 0 98 0 - 9.8-12.2 Violated in 8 structures by 0.09 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 6 assignments used, quality = 0.95: QB ALA 61 + QE PHE 50 OK 95 96 100 99 1.8-4.1 2.1/71=57, 1667=56...(13) HB3 PRO 112 - QE PHE 350 far 0 100 0 - 6.3-33.1 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 6.6-16.3 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 7.1-17.4 QB ARG 46 - QE PHE 50 far 0 85 0 - 7.5-10.9 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 8.7-34.3 Violated in 1 structures by 0.04 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.87: QB ALA 95 + QE PHE 50 OK 87 100 88 100 1.9-16.4 1723=89, 278/2.2=86...(14) QB ALA 95 - QE PHE 350 far 5 100 5 - 4.3-06.8 QG ARG 66 - QE PHE 50 far 0 71 0 - 6.1-7.6 QG ARG 48 - QE PHE 50 far 0 100 0 - 7.5-9.5 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.1-13.2 Violated in 10 structures by 0.91 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - QE PHE 50 far 0 98 0 - 6.6-9.0 Violated in 20 structures by 4.08 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + QE PHE 50 OK 99 100 100 99 2.3-4.8 279/2.2=86, 2511=46...(9) Violated in 8 structures by 0.12 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.98: HG LEU 65 + QE PHE 50 OK 97 100 98 100 1.9-5.1 2.1/271=72, 2.1/272=70...(9) QD2 LEU 68 + QE PHE 50 OK 36 99 38 97 4.4-6.6 2.1/269=74, ~279=54...(7) QG2 VAL 119 - QE PHE 50 far 0 98 0 - 6.9-10.3 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 7.7-20.3 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 8.8-12.0 Violated in 8 structures by 0.14 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 1.9-4.3 284/2.2=79, 2.1/272=68...(11) QD2 LEU 89 - QE PHE 50 far 0 85 0 - 6.4-15.5 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 7.3-18.4 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 8.6-14.0 QD1 LEU 84 - QE PHE 50 far 0 89 0 - 9.2-14.3 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 9.4-10.4 Violated in 2 structures by 0.03 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 1.8-4.5 281/2.2=87, 2.1/271=75...(15) HG2 ARG 44 - QE PHE 50 far 0 100 0 - 9.7-14.1 Violated in 4 structures by 0.05 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.6=100 HB2 PHE 47 - QD PHE 50 far 12 99 13 - 3.1-7.2 QD ARG 46 - QD PHE 50 far 0 68 0 - 6.2-10.3 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 3 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.6 2.6=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 7.0-10.5 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.89: HB2 GLN 64 + QD PHE 50 OK 89 100 93 96 2.9-6.0 264/2.2=75, 1.8/276=54...(7) HG3 GLU 67 - QD PHE 50 far 0 57 0 - 6.3-9.8 QG GLU 54 - QD PHE 50 far 0 83 0 - 8.9-11.2 HB2 LEU 89 - QD PHE 50 far 0 87 0 - 9.3-19.9 HB2 LEU 89 - QD PHE 350 far 0 87 0 - 9.5-36.3 HB2 PRO 38 - QD PHE 50 far 0 89 0 - 9.6-19.9 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 9.8-33.4 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 9.9-19.1 Violated in 10 structures by 0.56 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 2 out of 9 assignments used, quality = 0.78: HB3 GLN 64 + QD PHE 50 OK 67 100 70 96 3.0-6.0 1.8/275=70, ~264=47...(9) HB2 LEU 68 + QD PHE 50 OK 34 68 53 95 3.8-6.7 3.2/279=68, ~269=31...(11) QG GLU 53 - QD PHE 50 far 7 90 8 - 5.1-6.7 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.0-8.4 QG GLU 90 - QD PHE 50 far 0 100 0 - 7.4-22.4 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 7.5-9.8 QG GLU 90 - QD PHE 350 far 0 100 0 - 8.8-19.0 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.0-11.1 QB GLN 59 - QD PHE 50 far 0 65 0 - 9.1-10.5 Violated in 16 structures by 0.45 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 61 + QD PHE 50 OK 90 96 95 99 3.3-5.9 266/2.2=76, 1598/284=44...(12) QB ARG 46 - QD PHE 50 far 0 85 0 - 5.8-9.0 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 6.3-32.8 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 7.1-17.8 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.3-18.8 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 8.3-33.9 Violated in 17 structures by 0.34 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.85: QB ALA 95 + QD PHE 50 OK 85 97 90 97 2.0-18.0 1722=61, 267/2.2=40...(15) QB ALA 95 - QD PHE 350 far 5 97 5 - 3.6-06.0 QG ARG 48 - QD PHE 50 far 0 100 0 - 5.8-7.6 QG ARG 46 - QD PHE 50 far 0 71 0 - 6.3-9.4 QB ALA 43 - QD PHE 50 far 0 95 0 - 7.8-11.6 QB ALA 43 - QD PHE 350 far 0 95 0 - 9.3-04.4 HG LEU 45 - QD PHE 50 far 0 99 0 - 10.0-13.1 Violated in 10 structures by 1.06 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 68 + QD PHE 50 OK 96 100 100 96 1.9-3.5 2510=64, 269/2.2=44...(10) Violated in 7 structures by 0.05 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 1.8-3.5 2403=65, 2.1/284=59...(17) HG2 ARG 44 - QD PHE 50 far 0 100 0 - 7.7-12.4 Violated in 3 structures by 0.02 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 2 out of 5 assignments used, quality = 0.98: HG LEU 65 + QD PHE 50 OK 94 100 95 99 2.1-5.0 2.1/281=70, 2.1/284=65...(13) QD2 LEU 68 + QD PHE 50 OK 70 99 73 97 3.3-5.4 2.1/279=75, ~269=33...(11) QD2 LEU 87 - QD PHE 50 far 0 68 0 - 6.5-21.3 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.6-11.9 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 9.7-10.4 Violated in 8 structures by 0.17 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.3-4.5 2.1/281=73, 271/2.2=56...(16) QD1 LEU 87 - QD PHE 50 far 0 89 0 - 6.5-19.3 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 7.3-16.6 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 7.9-13.7 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.4-10.5 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 8.4-10.3 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 8.6-15.0 Violated in 6 structures by 0.14 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 1 out of 5 assignments used, quality = 0.78: HA CYS 69 + HZ PHE 47 OK 78 98 80 99 4.3-6.6 3.0/86=68, ~311=50...(11) HB2 PHE 92 - HZ PHE 47 far 15 100 15 - 5.7-19.9 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 6.5-11.4 HB2 PHE 92 - HZ PHE 347 far 0 100 0 - 7.4-53.8 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 8.6-10.3 Violated in 19 structures by 0.91 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - HZ PHE 47 far 0 100 0 - 6.3-17.7 HG2 PRO 112 - HZ PHE 347 far 0 100 0 - 7.5-55.8 Violated in 20 structures by 4.59 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.98: HB3 LEU 87 + HZ PHE 47 OK 86 98 95 92 2.0-26.3 3.0/296=40, 1.8/290=35...(10) QB GLN 91 + HZ PHE 47 OK 83 93 95 94 1.7-21.0 2.5/295=50, 2.5/87=46...(9) HB3 LEU 87 - HZ PHE 347 far 5 98 5 - 2.7-51.6 QB GLN 91 - HZ PHE 347 far 5 93 5 - 3.2-34.4 Violated in 2 structures by 0.83 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.94: HB2 LEU 87 + HZ PHE 47 OK 85 92 95 97 1.7-24.7 3.0/296=49, 1.8/288=43...(13) HB VAL 88 + HZ PHE 47 OK 64 85 75 100 4.0-20.0 2.1/294=77, 2.1/293=77...(11) HB2 LEU 87 - HZ PHE 347 far 5 92 5 - 1.9-51.9 HB VAL 88 - HZ PHE 347 far 4 85 5 - 5.0-54.7 Violated in 3 structures by 0.78 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 1.9-4.6 2405/2.2=80, 2404/3.8=58...(16) HG2 ARG 44 - HZ PHE 47 far 17 100 18 - 3.9-9.3 Violated in 2 structures by 0.02 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 9 assignments used, quality = 0.88: QD1 LEU 87 + HZ PHE 47 OK 68 76 93 97 1.6-20.0 2.1/296=59, 3.2/290=33...(14) QD1 LEU 65 + HZ PHE 47 OK 64 98 65 100 3.0-6.0 2.1/291=68, 2397/2.2=57...(15) QD1 LEU 84 - HZ PHE 47 far 6 76 8 - 5.0-14.8 QD1 LEU 87 - HZ PHE 347 far 4 76 5 - 3.3-28.2 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.4-17.7 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.6-9.5 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 7.2-31.9 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 7.5-28.6 Violated in 9 structures by 0.14 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.60: QG1 VAL 88 + HZ PHE 47 OK 60 76 80 99 2.5-16.5 2.1/294=70, 3.2/88=60...(11) QG1 VAL 88 - HZ PHE 347 far 4 76 5 - 4.3-29.0 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.2-16.5 QD1 LEU 93 - HZ PHE 347 far 0 100 0 - 9.3-31.8 Violated in 18 structures by 1.60 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.87: QG2 VAL 88 + HZ PHE 47 OK 87 92 95 99 2.1-17.4 2.1/293=68, 3.2/88=60...(13) QG2 VAL 88 - HZ PHE 347 far 5 92 5 - 3.3-27.4 Violated in 11 structures by 0.89 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 6 assignments used, quality = 0.54: HG3 GLN 91 + HZ PHE 47 OK 54 63 95 91 2.6-25.2 3.8/87=49, 1155/85=41...(6) HG3 GLN 91 - HZ PHE 347 far 3 63 5 - 3.2-49.2 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 6.5-12.0 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.7-20.5 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 7.0-58.0 Violated in 8 structures by 1.17 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 2 out of 11 assignments used, quality = 0.87: HG LEU 87 + HZ PHE 47 OK 83 99 90 93 3.0-26.1 2.1/292=33, 3099=31...(11) QB ARG 48 + HZ PHE 47 OK 24 85 40 71 4.7-8.7 1994/2.2=30, 4.3/1346=26...(4) HG LEU 87 - HZ PHE 347 far 5 99 5 - 4.3-52.3 HG LEU 84 - HZ PHE 47 far 2 89 3 - 5.3-18.8 HG3 PRO 112 - HZ PHE 47 far 0 83 0 - 5.5-19.4 HG LEU 86 - HZ PHE 47 far 0 100 0 - 5.6-23.8 HG3 PRO 112 - HZ PHE 347 far 0 83 0 - 5.8-54.7 HG LEU 86 - HZ PHE 347 far 0 100 0 - 6.1-55.2 HG LEU 84 - HZ PHE 347 far 0 89 0 - 6.8-56.6 QE MET 83 - HZ PHE 47 far 0 63 0 - 6.9-16.6 QE MET 83 - HZ PHE 347 far 0 63 0 - 8.4-30.4 Violated in 19 structures by 0.67 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.6 2.7=100 HB2 PHE 50 + QD PHE 47 OK 57 81 98 72 2.4-4.8 2014/2404=29...(10) QD ARG 46 - QD PHE 47 far 3 68 5 - 4.5-7.4 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 2.3-2.7 2.7=100 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.0-18.3 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 6.2-32.8 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 6.9-10.1 HD2 ARG 78 - QD PHE 47 far 0 93 0 - 9.3-19.4 HB3 PHE 47 - QD PHE 347 far 0 93 0 - 10.0-27.5 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 - 7.5-9.3 Violated in 20 structures by 4.60 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QD PHE 47 far 0 100 0 - 6.6-16.5 HG2 PRO 112 - QD PHE 347 far 0 100 0 - 8.1-35.8 Violated in 20 structures by 5.04 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.99: HB2 LEU 68 + QD PHE 47 OK 99 99 100 99 1.7-3.2 3.2/306=54, 1.8/2523=49...(14) HB3 GLN 64 - QD PHE 47 far 5 63 8 - 5.2-9.2 QG GLU 90 - QD PHE 47 far 2 60 3 - 5.2-22.5 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.5-7.8 QG GLU 90 - QD PHE 347 far 0 60 0 - 7.8-20.7 HG3 MET 83 - QD PHE 47 far 0 85 0 - 8.7-20.3 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.3-11.4 QG GLU 53 - QD PHE 47 far 0 90 0 - 9.6-11.7 HG3 MET 83 - QD PHE 347 far 0 85 0 - 9.9-36.3 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 7 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 3.2-5.3 315/2.2=77, 3.2/2404=67...(19) HB3 LEU 86 - QD PHE 47 far 0 100 0 - 6.6-23.0 HB3 LEU 86 - QD PHE 347 far 0 100 0 - 8.0-36.0 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 8.0-10.3 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.4-19.4 HB3 LEU 89 - QD PHE 347 far 0 99 0 - 9.3-37.9 Violated in 13 structures by 0.34 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.9-3.6 2404=88, 2405/2.2=61...(20) HG2 ARG 44 + QD PHE 47 OK 33 100 65 50 3.1-5.9 3.0/1837=25, 319/2.2=15...(7) HG2 ARG 44 - QD PHE 347 far 0 100 0 - 9.5-29.3 Violated in 2 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 10 assignments used, quality = 0.96: QD1 LEU 65 + QD PHE 47 OK 92 100 93 100 3.8-5.5 2398=82, 2.1/2404=75...(16) QD1 LEU 87 + QD PHE 47 OK 46 89 68 77 3.4-19.2 318/2.2=29, 292/3.8=24...(9) QD2 LEU 45 - QD PHE 47 poor 9 65 35 41 5.0-7.5 4.0/103=22, 748/137=21 QD1 LEU 87 - QD PHE 347 far 2 89 3 - 5.4-11.8 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.5-14.9 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 7.8-16.4 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 8.6-15.1 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 8.6-12.1 QD2 LEU 45 - QD PHE 347 far 0 65 0 - 9.1-05.2 Violated in 16 structures by 0.46 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 2.9-4.3 2.1/306=69, 2530=57...(18) HG LEU 65 + QD PHE 47 OK 81 98 83 100 2.8-6.3 2.1/2404=69, 317/2.2=60...(17) Violated in 5 structures by 0.05 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.7-3.9 3.2/301=54, 2.1/2530=51...(18) Violated in 2 structures by 0.01 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 - QD PHE 47 far 0 93 0 - 5.8-7.3 QB ALA 63 - QD PHE 47 far 0 63 0 - 7.0-9.6 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.8-11.0 Violated in 20 structures by 2.44 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 2 out of 7 assignments used, quality = 0.93: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.5=97, 1.8/309=54...(7) HB3 PHE 92 + QE PHE 47 OK 59 100 78 76 4.8-17.7 4.0/425=39, 3233/2397=29...(5) HB3 PHE 92 - QE PHE 347 far 2 100 3 - 5.4-34.7 HD3 ARG 66 - QE PHE 47 far 2 89 3 - 5.7-9.4 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 6.9-8.3 HD2 ARG 78 - QE PHE 347 far 0 99 0 - 8.0-43.3 HD2 ARG 78 - QE PHE 47 far 0 99 0 - 9.1-17.7 Violated in 1 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.96: HB2 PHE 47 + QE PHE 47 OK 93 93 100 99 4.4-4.5 4.5=94, ~101=45...(9) HB2 PHE 50 + QE PHE 47 OK 43 63 93 75 3.5-5.8 2014/2405=34, 297/2.2=31...(6) Violated in 0 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - QE PHE 47 far 0 65 0 - 7.3-8.5 Violated in 20 structures by 3.60 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.91: HB3 CYS 69 + QE PHE 47 OK 91 93 100 97 1.7-5.1 986/91=46, 2542/2.2=41...(12) HG2 PRO 112 - QE PHE 47 far 2 93 3 - 4.9-15.6 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 6.4-37.8 Violated in 13 structures by 0.30 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 3 out of 5 assignments used, quality = 1.00: HB2 CYS 69 + QE PHE 47 OK 100 100 100 100 1.8-4.2 1.8/311=78, 2547/2.2=50...(15) HB3 PHE 50 + QE PHE 47 OK 66 92 95 76 3.4-5.6 2011/2405=43...(6) HD3 ARG 44 + QE PHE 47 OK 34 98 48 74 2.4-7.0 ~1837=32, 3.0/319=15...(9) HD3 ARG 44 - QE PHE 347 far 0 98 0 - 7.7-32.7 HG2 MET 83 - QE PHE 47 far 0 100 0 - 7.9-18.0 Violated in 0 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 9 assignments used, quality = 0.00: HB3 PRO 112 - QE PHE 47 far 7 100 8 - 5.2-17.3 HB3 PRO 112 - QE PHE 347 far 0 100 0 - 5.8-36.4 QB ALA 61 - QE PHE 47 far 0 87 0 - 5.9-8.8 QB ARG 46 - QE PHE 47 far 0 95 0 - 6.0-7.5 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 7.9-18.3 HB2 LEU 93 - QE PHE 347 far 0 85 0 - 8.4-37.6 HB3 GLU 113 - QE PHE 347 far 0 99 0 - 9.1-40.2 HB2 ARG 74 - QE PHE 47 far 0 97 0 - 9.4-13.2 HB3 GLU 81 - QE PHE 347 far 0 63 0 - 9.6-42.5 Violated in 20 structures by 1.62 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.98: QB GLN 91 + QE PHE 47 OK 91 100 95 96 1.9-18.6 ~295=34, 3217/2405=33...(11) HB3 LEU 87 + QE PHE 47 OK 82 100 95 86 1.6-23.6 288/2.2=33, ~290=25...(9) QB GLN 91 - QE PHE 347 far 5 100 5 - 2.7-18.9 HB3 LEU 87 - QE PHE 347 far 5 100 5 - 2.9-34.1 HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.1-17.7 HB3 MET 83 - QE PHE 347 far 0 78 0 - 9.0-39.7 Violated in 1 structures by 0.71 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.9-5.2 302/2.2=63, 3.0/317=62...(23) HB3 LEU 86 - QE PHE 47 far 0 100 0 - 5.7-21.5 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.2-9.7 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 7.1-37.9 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 7.2-39.8 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 7.3-18.4 Violated in 3 structures by 0.13 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.92: QG2 VAL 88 + QE PHE 47 OK 92 97 95 100 1.7-15.6 3165/2.2=61, 3.2/95=54...(22) QG2 VAL 88 - QE PHE 347 far 5 97 5 - 2.5-12.6 QG1 VAL 119 - QE PHE 47 far 0 99 0 - 9.9-13.0 Violated in 2 structures by 0.61 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 1.8-4.7 2.1/2405=69, 3.0/315=53...(18) QD2 LEU 68 - QE PHE 47 far 17 95 18 - 4.4-6.0 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 7.1-14.5 QD1 LEU 93 - QE PHE 347 far 0 81 0 - 8.9-16.7 Violated in 11 structures by 0.24 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 2.3-4.5 2.1/2405=72, 2.1/317=71...(23) QD1 LEU 87 + QE PHE 47 OK 69 76 95 95 2.3-18.1 292/2.2=33, ~296=32...(23) QD1 LEU 84 - QE PHE 47 far 13 76 18 - 4.7-13.5 QD1 LEU 87 - QE PHE 347 far 4 76 5 - 3.9-13.4 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.9-8.4 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.3-15.7 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 7.1-16.7 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 7.1-13.7 HG LEU 73 - QE PHE 347 far 0 60 0 - 10.0-35.0 Violated in 3 structures by 0.02 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.7-3.0 2405=91, 2404/2.2=66...(27) HG2 ARG 44 + QE PHE 47 OK 30 100 55 55 2.2-7.0 ~1837=20, 303/2.2=17...(7) HG2 ARG 44 - QE PHE 347 far 0 100 0 - 9.2-31.2 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.97: H HIS 51 + HD2 HIS 51 OK 97 100 100 98 2.5-4.1 784/4.0=62, 782/4.0=60...(7) H THR 56 - HD2 HIS 51 far 0 100 0 - 8.0-12.4 H ALA 63 - HD2 HIS 51 far 0 99 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.94: H VAL 88 + HZ PHE 47 OK 94 99 95 100 2.6-22.4 2.9/88=84, 4.1/294=61...(15) H VAL 88 - HZ PHE 347 far 5 99 5 - 3.2-53.9 H GLU 113 - HZ PHE 47 far 0 73 0 - 8.9-16.0 H GLU 113 - HZ PHE 347 far 0 73 0 - 9.4-56.9 Violated in 2 structures by 0.89 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 2.1-3.9 4.7=98, 3.6/101=76...(12) Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 2 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 + HH2 TRP 72 OK 76 97 100 78 4.3-4.3 4.3=35, 211/207=22...(11) HZ3 TRP 72 - HH2 TRP 372 far 5 100 5 - 1.8-50.9 HE3 TRP 72 - HH2 TRP 372 far 5 97 5 - 3.9-50.0 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HH2 TRP 72 - HZ3 TRP 372 far 5 100 5 - 1.8-50.9 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 8.4-14.9 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 3.50 A): 2 out of 7 assignments used, quality = 0.96: HH2 TRP 72 + HE3 TRP 72 OK 89 97 100 92 4.3-4.3 4.3=55, 207/211=31...(11) HZ2 TRP 72 + HE3 TRP 72 OK 68 78 100 87 5.0-5.0 119=35, 2.5/323=30...(11) QE PHE 47 - HE3 TRP 72 poor 8 87 28 35 3.6-9.8 195/136=13, 2538/123=9...(6) HH2 TRP 72 - HE3 TRP 372 far 5 97 5 - 3.9-50.0 HZ2 TRP 72 - HE3 TRP 372 far 0 78 0 - 5.8-51.2 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.9-13.8 QE PHE 47 - HE3 TRP 372 far 0 87 0 - 9.3-31.7 Violated in 20 structures by 0.54 A. Average quality of peak assignments : 0.869 Average number of used assignments : 1.296 Average rank of reference assignment: 1.004 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.77 A Atom Residue Shift Peaks Used Expect H GLY 128 7.940 33 0 3 QA GLY 128 3.838 56 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 2 0 5 HB2 PRO 338 2.267 2 0 5 HB3 PRO 338 2.079 6 0 5 QG PRO 338 2.045 10 0 7 QD PRO 338 3.927 4 0 8 H GLY 339 8.578 4 0 9 HA2 GLY 339 4.062 1 0 6 HA3 GLY 339 4.211 2 0 6 HA PRO 340 4.693 2 0 5 QB PRO 340 2.736 3 0 8 HG2 PRO 340 2.267 2 0 5 HG3 PRO 340 2.110 2 0 5 HD2 PRO 340 3.845 3 0 10 HD3 PRO 340 3.697 3 0 10 H GLU 341 7.963 5 0 12 HA GLU 341 4.466 2 0 6 HB2 GLU 341 2.051 2 0 6 HB3 GLU 341 1.796 5 0 6 HG2 GLU 341 2.316 1 0 9 HG3 GLU 341 2.194 1 0 9 H ALA 342 7.875 3 0 11 HA ALA 342 4.059 8 0 9 QB ALA 342 1.443 7 0 10 H ALA 343 7.858 7 0 6 HA ALA 343 4.047 11 0 6 QB ALA 343 1.609 14 0 10 H ARG 344 8.426 18 0 9 HA ARG 344 2.733 14 0 11 HB2 ARG 344 1.502 3 0 9 HB3 ARG 344 0.295 7 0 9 HG2 ARG 344 0.604 4 0 10 HG3 ARG 344 -0.750 7 0 10 HD2 ARG 344 3.183 9 0 6 HD3 ARG 344 2.608 11 0 6 HE ARG 344 8.632 6 0 6 H LEU 345 8.111 13 0 12 HA LEU 345 3.763 11 0 9 HB2 LEU 345 1.756 9 0 8 HB3 LEU 345 1.390 8 0 8 HG LEU 345 1.615 9 0 7 QD1 LEU 345 0.818 10 0 8 QD2 LEU 345 0.728 12 0 8 H ARG 346 7.543 14 0 10 HA ARG 346 3.980 10 0 7 QB ARG 346 1.924 8 0 6 QG ARG 346 1.647 4 0 4 QD ARG 346 3.254 8 0 6 H PHE 347 7.650 9 0 8 HA PHE 347 4.429 1 0 11 HB2 PHE 347 3.273 2 0 10 HB3 PHE 347 3.035 10 0 10 QD PHE 347 7.244 9 0 19 QE PHE 347 7.368 14 0 18 HZ PHE 347 7.180 14 0 7 H ARG 348 8.370 5 0 9 HA ARG 348 3.834 6 0 8 QB ARG 348 1.783 1 0 8 QG ARG 348 1.618 1 0 4 QD ARG 348 2.841 5 0 4 HE ARG 348 9.927 4 0 3 H CYS 349 8.028 3 0 8 HA CYS 349 4.529 1 0 4 HB2 CYS 349 3.081 2 0 4 HB3 CYS 349 2.883 2 0 4 H PHE 350 6.894 5 0 7 HA PHE 350 4.141 3 0 5 HB2 PHE 350 3.259 3 0 9 HB3 PHE 350 2.614 5 0 9 QD PHE 350 7.023 9 0 11 QE PHE 350 7.291 10 0 13 H HIS 351 7.725 3 0 6 HA HIS 351 4.724 0 0 6 HB2 HIS 351 2.961 3 0 5 HB3 HIS 351 2.874 4 0 5 HD2 HIS 351 7.036 0 0 3 H TYR 352 8.296 7 0 6 HA TYR 352 4.101 11 0 7 QB TYR 352 2.784 4 0 8 QD TYR 352 6.816 16 0 11 QE TYR 352 6.541 20 0 16 H GLU 353 8.449 2 0 8 HA GLU 353 4.233 4 0 7 HB2 GLU 353 1.973 2 0 8 HB3 GLU 353 1.791 4 0 8 QG GLU 353 2.152 6 0 11 H GLU 354 8.438 11 0 7 HA GLU 354 3.831 6 0 6 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 7 0 5 H ALA 355 8.401 6 0 11 HA ALA 355 4.279 8 0 3 QB ALA 355 1.433 6 0 6 H THR 356 7.716 5 0 10 HA THR 356 4.253 7 0 4 HB THR 356 4.290 7 0 4 QG2 THR 356 1.283 13 0 16 H GLY 357 7.616 14 0 7 HA2 GLY 357 4.208 3 0 5 HA3 GLY 357 4.423 3 0 5 HA PRO 358 4.609 5 0 12 HB2 PRO 358 2.393 11 0 16 HB3 PRO 358 2.074 11 0 16 HG2 PRO 358 2.261 8 0 19 HG3 PRO 358 2.195 5 0 19 HD2 PRO 358 4.091 10 0 13 HD3 PRO 358 3.815 10 0 13 H GLN 359 8.491 17 0 17 HA GLN 359 3.955 12 0 11 QB GLN 359 2.109 7 0 10 HG2 GLN 359 2.502 6 0 9 HG3 GLN 359 2.449 7 0 9 HE21 GLN 359 7.618 12 0 11 HE22 GLN 359 6.913 10 0 11 H GLU 360 8.578 10 0 12 HA GLU 360 4.223 5 0 8 HB2 GLU 360 2.125 10 0 7 HB3 GLU 360 2.004 6 0 7 HG2 GLU 360 2.406 2 0 6 HG3 GLU 360 2.354 5 0 6 H ALA 361 7.789 10 0 11 HA ALA 361 4.316 9 0 7 QB ALA 361 1.893 20 0 17 H LEU 362 8.120 20 0 13 HA LEU 362 3.781 14 0 15 HB2 LEU 362 1.753 12 0 10 HB3 LEU 362 1.314 8 0 10 HG LEU 362 1.393 12 0 9 QD1 LEU 362 0.481 18 0 31 QD2 LEU 362 0.286 21 0 31 H ALA 363 7.728 12 0 8 HA ALA 363 4.101 2 0 6 QB ALA 363 1.549 8 0 6 H GLN 364 8.129 2 0 9 HA GLN 364 4.120 5 0 12 HB2 GLN 364 2.283 2 0 11 HB3 GLN 364 2.140 3 0 11 HG2 GLN 364 2.726 5 0 11 HG3 GLN 364 2.482 0 0 11 HE21 GLN 364 7.652 3 0 5 HE22 GLN 364 6.870 3 0 5 H LEU 365 8.628 10 0 14 HA LEU 365 3.917 6 0 14 HB2 LEU 365 1.946 7 0 14 HB3 LEU 365 1.349 8 0 14 HG LEU 365 0.976 7 0 8 QD1 LEU 365 0.752 12 0 29 QD2 LEU 365 0.598 14 0 29 H ARG 366 8.675 11 0 11 HA ARG 366 3.800 21 0 8 QB ARG 366 1.861 9 0 14 QG ARG 366 1.591 8 0 10 HD2 ARG 366 3.089 12 0 4 HD3 ARG 366 3.038 13 0 4 H GLU 367 7.387 8 0 10 HA GLU 367 4.212 7 0 7 QB GLU 367 2.121 10 0 7 HG2 GLU 367 2.374 2 0 12 HG3 GLU 367 2.254 2 0 12 H LEU 368 8.514 15 0 13 HA LEU 368 4.067 3 0 13 HB2 LEU 368 2.162 5 0 11 HB3 LEU 368 1.515 5 0 11 HG LEU 368 2.039 8 0 8 QD1 LEU 368 1.047 11 0 22 QD2 LEU 368 0.967 8 0 22 H CYS 369 8.588 4 0 11 HA CYS 369 3.116 6 0 8 HB2 CYS 369 2.601 7 0 11 HB3 CYS 369 2.508 7 0 11 H ARG 370 7.962 7 0 11 HA ARG 370 3.616 5 0 16 QB ARG 370 1.978 9 0 12 HG2 ARG 370 1.745 9 0 10 HG3 ARG 370 1.528 7 0 10 HD2 ARG 370 3.228 7 0 9 HD3 ARG 370 3.164 8 0 9 H GLN 371 8.308 10 0 10 HA GLN 371 3.978 5 0 7 QB GLN 371 2.140 6 0 6 HG2 GLN 371 2.706 3 0 7 HG3 GLN 371 2.449 5 0 7 HE21 GLN 371 7.863 2 0 6 HE22 GLN 371 6.725 4 0 6 H TRP 372 7.345 12 0 10 HA TRP 372 4.888 1 0 5 HB2 TRP 372 3.321 5 0 7 HB3 TRP 372 2.763 5 0 7 HD1 TRP 372 7.177 13 0 7 HE3 TRP 372 7.113 10 0 5 HE1 TRP 372 10.324 15 0 4 HZ3 TRP 372 7.099 8 0 5 HZ2 TRP 372 7.364 17 0 6 HH2 TRP 372 7.397 13 0 8 H LEU 373 7.992 7 0 10 HA LEU 373 3.235 8 0 8 HB2 LEU 373 1.257 7 0 14 HB3 LEU 373 0.972 28 0 14 HG LEU 373 0.790 7 0 7 QD1 LEU 373 0.281 12 0 27 QD2 LEU 373 -0.640 15 0 27 H ARG 374 8.350 11 0 17 HA ARG 374 4.132 2 0 9 HB2 ARG 374 1.921 10 0 5 HB3 ARG 374 1.798 3 0 5 QG ARG 374 1.586 10 0 9 QD ARG 374 3.195 5 0 4 HA PRO 375 4.349 9 0 3 QB PRO 375 2.088 4 0 5 QG PRO 375 1.986 11 0 5 HD2 PRO 375 3.999 9 0 9 HD3 PRO 375 3.178 11 0 9 H GLU 376 9.829 12 0 8 HA GLU 376 4.193 3 0 5 QB GLU 376 1.990 3 0 5 HG2 GLU 376 2.387 3 0 7 HG3 GLU 376 2.284 4 0 7 H VAL 377 7.781 8 0 10 HA VAL 377 4.425 4 0 5 HB VAL 377 2.191 5 0 7 QG1 VAL 377 0.901 10 0 9 QG2 VAL 377 0.884 12 0 9 H ARG 378 8.027 8 0 10 HA ARG 378 4.631 6 0 8 HB2 ARG 378 1.703 10 0 8 HB3 ARG 378 1.528 8 0 8 HG2 ARG 378 1.769 10 0 10 HG3 ARG 378 1.479 6 0 10 HD2 ARG 378 3.063 24 0 6 HD3 ARG 378 2.772 10 0 6 H SER 379 8.542 12 0 7 HA SER 379 4.445 0 0 4 HB2 SER 379 4.445 1 0 7 HB3 SER 379 3.996 1 0 7 H LYS 380 9.093 9 0 12 HA LYS 380 3.790 13 0 9 HB2 LYS 380 1.873 9 0 9 HB3 LYS 380 1.498 10 0 9 HG2 LYS 380 1.622 4 0 8 HG3 LYS 380 1.168 7 0 8 QD LYS 380 1.742 9 0 8 HE2 LYS 380 3.081 11 0 8 HE3 LYS 380 2.984 10 0 8 H GLU 381 8.707 14 0 10 HA GLU 381 3.833 8 0 6 HB2 GLU 381 2.013 14 0 6 HB3 GLU 381 1.939 14 0 6 HG2 GLU 381 2.417 8 0 6 HG3 GLU 381 2.220 3 0 6 H GLN 382 7.849 14 0 12 HA GLN 382 3.952 16 0 4 QB GLN 382 1.998 3 0 7 QG GLN 382 2.445 10 0 5 H MET 383 8.241 16 0 10 HA MET 383 3.662 11 0 9 HB2 MET 383 2.220 11 0 12 HB3 MET 383 1.664 11 0 12 HG2 MET 383 2.595 12 0 6 HG3 MET 383 2.149 10 0 6 QE MET 383 1.774 17 0 12 H LEU 384 8.048 8 0 10 HA LEU 384 3.763 9 0 14 QB LEU 384 1.756 16 0 12 HG LEU 384 1.819 4 0 7 QD1 LEU 384 0.738 16 0 18 H GLU 385 7.872 16 0 8 HA GLU 385 4.073 6 0 14 QB GLU 385 2.122 6 0 5 HG2 GLU 385 2.390 9 0 9 HG3 GLU 385 2.259 5 0 9 H LEU 386 7.190 19 0 13 HA LEU 386 4.190 17 0 7 HB2 LEU 386 1.765 8 0 9 HB3 LEU 386 1.338 9 0 9 HG LEU 386 1.806 13 0 9 QD1 LEU 386 0.667 15 0 12 QD2 LEU 386 0.888 16 0 12 H LEU 387 7.569 13 0 15 HA LEU 387 4.495 5 0 7 HB2 LEU 387 2.327 9 0 8 HB3 LEU 387 1.690 4 0 8 HG LEU 387 1.809 9 0 5 QD1 LEU 387 0.738 13 0 24 QD2 LEU 387 0.999 13 0 24 H VAL 388 8.961 11 0 13 HA VAL 388 3.716 9 0 14 HB VAL 388 2.323 7 0 13 QG1 VAL 388 0.905 19 0 31 QG2 VAL 388 1.112 12 0 31 H LEU 389 8.509 17 0 12 HA LEU 389 3.935 12 0 13 HB2 LEU 389 2.266 8 0 15 HB3 LEU 389 1.333 8 0 15 HG LEU 389 1.732 7 0 7 QD1 LEU 389 0.814 13 0 24 QD2 LEU 389 0.736 12 0 24 H GLU 390 7.747 11 0 7 HA GLU 390 4.037 3 0 6 QB GLU 390 2.471 5 0 5 QG GLU 390 2.139 2 0 2 H GLN 391 7.918 9 0 7 HA GLN 391 3.969 4 0 8 QB GLN 391 1.685 4 0 10 HG2 GLN 391 1.838 5 0 7 HG3 GLN 391 1.279 5 0 7 HE21 GLN 391 6.673 4 0 5 HE22 GLN 391 6.443 1 0 5 H PHE 392 9.154 14 0 10 HA PHE 392 3.992 7 0 9 HB2 PHE 392 3.102 4 0 11 HB3 PHE 392 3.051 11 0 11 QD PHE 392 6.917 14 0 20 QE PHE 392 7.048 18 0 18 HZ PHE 392 6.891 10 0 12 H LEU 393 8.134 9 0 12 HA LEU 393 3.752 4 0 15 HB2 LEU 393 1.930 4 0 12 HB3 LEU 393 1.369 3 0 12 HG LEU 393 1.996 6 0 10 QD1 LEU 393 0.933 11 0 21 QD2 LEU 393 0.796 11 0 21 H GLY 394 7.775 6 0 8 HA2 GLY 394 3.757 0 0 5 HA3 GLY 394 3.788 0 0 5 H ALA 395 7.614 4 0 7 HA ALA 395 4.497 1 0 3 QB ALA 395 1.612 14 0 9 H LEU 396 6.934 4 0 12 HA LEU 396 4.066 4 0 9 HB2 LEU 396 1.544 1 0 17 HB3 LEU 396 0.918 2 0 17 HG LEU 396 1.874 1 0 11 QD1 LEU 396 0.540 7 0 39 QD2 LEU 396 -0.073 9 0 39 HA PRO 397 4.765 2 0 6 HB2 PRO 397 2.582 3 0 13 HB3 PRO 397 2.034 0 0 13 HG2 PRO 397 2.284 2 0 15 HG3 PRO 397 2.099 2 0 15 HD2 PRO 397 3.818 2 0 17 HD3 PRO 397 3.236 6 0 17 HA PRO 398 4.161 0 0 10 HB2 PRO 398 2.399 0 0 7 HB3 PRO 398 1.988 0 0 7 HG2 PRO 398 2.187 0 0 6 HG3 PRO 398 2.101 2 0 6 HD2 PRO 398 3.897 0 0 10 HD3 PRO 398 3.835 2 0 10 H GLU 399 9.547 0 0 13 HA GLU 399 4.151 0 0 4 QB GLU 399 2.045 0 0 4 QG GLU 399 2.338 1 0 11 H ILE 400 7.361 1 0 15 HA ILE 400 4.010 0 0 17 HB ILE 400 1.815 2 0 15 QG2 ILE 400 0.898 3 0 25 HG12 ILE 400 1.577 1 0 19 HG13 ILE 400 1.165 0 0 19 QD1 ILE 400 0.878 6 0 26 H GLN 401 8.498 1 0 18 HA GLN 401 3.561 1 0 15 HB2 GLN 401 2.056 0 0 13 HB3 GLN 401 1.950 1 0 13 HG2 GLN 401 2.374 0 0 14 HG3 GLN 401 2.052 1 0 14 HE21 GLN 401 7.621 3 0 13 HE22 GLN 401 6.714 3 0 13 H ALA 402 8.082 0 0 10 HA ALA 402 4.132 2 0 4 QB ALA 402 1.446 1 0 4 H ARG 403 7.356 0 0 14 HA ARG 403 4.182 3 0 8 HB2 ARG 403 1.995 0 0 12 HB3 ARG 403 1.916 0 0 12 HG2 ARG 403 1.833 0 0 9 HG3 ARG 403 1.744 2 0 9 QD ARG 403 3.244 1 0 10 H VAL 404 7.966 2 0 12 HA VAL 404 3.797 3 0 14 HB VAL 404 1.965 0 0 12 QQG VAL 404 0.870 9 0 44 H GLN 405 8.577 5 0 8 HA GLN 405 3.973 3 0 8 QB GLN 405 2.094 3 0 8 QG GLN 405 2.400 7 0 8 HE21 GLN 405 7.257 4 0 8 HE22 GLN 405 6.696 3 0 8 H GLY 406 8.067 4 0 6 QA GLY 406 3.951 4 0 2 H GLN 407 7.462 9 0 12 HA GLN 407 4.327 12 0 4 QB GLN 407 2.299 6 0 14 QG GLN 407 2.438 2 0 10 HE21 GLN 407 7.486 3 0 14 HE22 GLN 407 6.899 2 0 14 H ARG 408 8.017 11 0 10 HA ARG 408 4.315 14 0 8 HB2 ARG 408 1.764 4 0 6 HB3 ARG 408 1.710 4 0 6 QG ARG 408 1.528 8 0 5 HD2 ARG 408 3.271 6 0 5 HD3 ARG 408 3.145 6 0 5 HA PRO 409 4.462 7 0 8 HB2 PRO 409 1.990 12 0 17 HB3 PRO 409 1.886 9 0 17 HG2 PRO 409 2.105 4 0 16 HG3 PRO 409 1.749 5 0 16 HD2 PRO 409 3.661 9 0 13 HD3 PRO 409 3.599 8 0 13 H GLY 410 8.920 14 0 13 HA2 GLY 410 3.819 7 0 5 HA3 GLY 410 4.280 4 0 5 H SER 411 7.454 16 0 17 HA SER 411 5.020 5 0 12 HB2 SER 411 4.309 7 0 11 HB3 SER 411 3.993 8 0 11 HA PRO 412 3.979 15 0 17 HB2 PRO 412 2.097 14 0 16 HB3 PRO 412 1.908 9 0 16 HG2 PRO 412 2.536 15 0 14 HG3 PRO 412 1.822 13 0 14 HD2 PRO 412 4.133 11 0 17 HD3 PRO 412 3.806 11 0 17 H GLU 413 8.930 17 0 15 HA GLU 413 3.798 24 0 10 HB2 GLU 413 2.016 14 0 6 HB3 GLU 413 1.918 14 0 6 HG2 GLU 413 2.465 11 0 7 HG3 GLU 413 2.224 9 0 7 H GLU 414 7.829 10 0 11 HA GLU 414 4.087 10 0 6 QB GLU 414 2.113 10 0 10 HG2 GLU 414 2.390 8 0 7 HG3 GLU 414 2.270 10 0 7 H ALA 415 7.947 14 0 10 HA ALA 415 3.936 9 0 12 QB ALA 415 1.405 12 0 25 H ALA 416 8.507 17 0 9 HA ALA 416 3.924 8 0 15 QB ALA 416 1.247 16 0 17 H ALA 417 7.760 14 0 7 HA ALA 417 4.241 4 0 5 QB ALA 417 1.522 12 0 7 H LEU 418 7.833 3 0 11 HA LEU 418 4.192 3 0 11 HB2 LEU 418 2.120 3 0 15 HB3 LEU 418 1.466 3 0 15 HG LEU 418 1.934 4 0 13 QD1 LEU 418 0.930 12 0 24 QD2 LEU 418 0.913 12 0 24 H VAL 419 7.903 4 0 13 HA VAL 419 3.487 2 0 17 HB VAL 419 2.270 0 0 11 QG1 VAL 419 1.094 6 0 29 QG2 VAL 419 0.982 7 0 29 H ASP 420 8.391 2 0 11 HA ASP 420 4.562 0 0 11 HB2 ASP 420 2.804 1 0 9 HB3 ASP 420 2.719 1 0 9 H GLY 421 7.966 1 0 8 QA GLY 421 3.976 1 0 3 H LEU 422 7.645 0 0 10 HA LEU 422 4.310 0 0 7 HB2 LEU 422 1.848 0 0 8 HB3 LEU 422 1.569 0 0 8 HG LEU 422 1.934 0 0 8 QD1 LEU 422 0.867 1 0 31 QD2 LEU 422 0.866 0 0 31 H ARG 423 7.804 0 0 14 HA ARG 423 4.326 0 0 7 QB ARG 423 1.973 0 0 8 HG2 ARG 423 1.822 0 0 7 HG3 ARG 423 1.753 0 0 7 QD ARG 423 3.322 3 0 9 H ARG 424 8.002 0 0 8 HA ARG 424 4.366 0 0 5 HB2 ARG 424 1.897 0 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 0 0 7 QD ARG 424 3.221 0 0 3 H GLU 425 8.249 0 0 6 HA GLU 425 4.588 0 0 6 HB2 GLU 425 2.058 0 0 6 HB3 GLU 425 1.935 0 0 6 QG GLU 425 2.304 0 0 5 HA PRO 426 4.437 0 0 6 HB2 PRO 426 2.312 0 0 6 HB3 PRO 426 1.981 0 0 6 QG PRO 426 2.067 0 0 6 HD2 PRO 426 3.822 0 0 9 HD3 PRO 426 3.732 0 0 9 H GLY 427 8.491 0 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 : 5087 in n15no.peaks : 1293 in c13no.peaks : 3513 in c13ar.peaks : 281 assigned : 4789 unassigned : 298 in n15no.peaks : 82 in c13no.peaks : 180 in c13ar.peaks : 36 with diagonal assignment : 500 Cross peaks: with off-diagonal assignment : 4289 with unique assignment : 2988 with short-range assignment |i-j|<=1: 2878 with medium-range assignment 1<|i-j|<5 : 754 with long-range assignment |i-j|>=5: 657 Comparison with reference assignment: Cross peaks with reference assignment : 634 with identical reference assignment : 449 with compatible reference assignment : 634 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 3655