Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 4.22 A increased from 3.75 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-4.3 1789=86, 2.1/1928=85, 3.1/753=70, 2.1/1936=67...(26) QD2 LEU 73 - H LEU 373 far 0 100 0 - 5.8-9.2 Violated in 1 structures by 0.00 A. Peak 108 from n15no.peaks (9.93, 9.93, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 48 + HE ARG 48 OK 100 100 - 100 Peak 109 from n15no.peaks (9.03, 9.00, 116.95 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 110 from n15no.peaks (8.64, 8.63, 113.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HE ARG 44 + HE ARG 44 OK 99 99 - 100 Peak 111 from n15no.peaks (3.81, 7.39, 119.79 ppm; 4.12 A): 1 out of 14 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.1-3.6 3.6=100 HA ARG 48 - H GLU 367 poor 9 73 33 36 3.2-20.0 2001/963=31, 2.5/1994=2, 3.4/1988=2, 4.3/1982=2 HA LEU 62 - H GLU 67 far 0 60 0 - 5.5-8.7 HA GLU 81 - H GLU 67 far 0 76 0 - 6.0-15.0 HA ARG 66 - H GLU 367 far 0 97 0 - 6.1-11.3 HA GLU 81 - H GLU 367 far 0 76 0 - 6.2-16.5 HA GLU 113 - H GLU 67 far 0 96 0 - 7.8-14.6 HA LYS 80 - H GLU 67 far 0 83 0 - 8.3-13.6 HD3 PRO 112 - H GLU 67 far 0 100 0 - 8.3-12.8 HA LEU 62 - H GLU 367 far 0 60 0 - 8.6-14.0 HA ARG 48 - H GLU 67 far 0 73 0 - 8.6-11.1 HA LYS 80 - H GLU 367 far 0 83 0 - 8.9-16.8 HD3 PRO 112 - H GLU 367 far 0 100 0 - 9.0-16.1 HA GLU 113 - H GLU 367 far 0 96 0 - 9.4-15.9 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 2.7-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 8.8-11.5 HA ALA 95 - H VAL 404 far 0 66 0 - 8.9-18.7 HA PRO 109 - H VAL 404 far 0 72 0 - 10.0-25.3 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 99 2.1-2.9 123=75, 716/2.9=60, 160/129=32, 579/4.6=26...(17) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.5-2.8 124=91, 4.6/710=40, 125/127=37, 130/128=34...(19) H LEU 62 - H GLU 54 far 0 81 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 4 assignments used, quality = 0.99: H ALA 43 + H ARG 44 OK 99 99 100 99 2.1-2.9 121=91, 1654/722=56, 129/128=30, 4.6/579=22...(17) H ALA 42 + H ARG 44 OK 21 97 25 89 3.9-4.7 3.6/128=42, 579=35, 4.6/121=31, 5.8/722=23...(8) HE21 GLN 71 - H ARG 344 far 0 100 0 - 4.9-21.7 HE21 GLN 71 - H ARG 44 far 0 100 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.5-2.8 122=78, 715/4.6=35, 160/130=33, 709/4.8=26...(19) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.1-2.9 126=98, 1872/685=41, 664/684=35, 667/687=34...(17) H LEU 87 - H LEU 45 far 0 87 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 100 2.1-2.9 125=86, 685/1872=35, 684/664=32, 687/667=31...(17) H GLN 64 - H ARG 346 far 0 78 0 - 9.2-23.3 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 1 assignment used, quality = 0.91: H ARG 44 + H ARG 46 OK 91 92 100 99 3.7-4.6 3.0/663=58, 4.6/126=55, 3.6/1576=47, 3.6/1653=34...(18) Violated in 3 structures by 0.01 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.89: HA GLU 41 + H ARG 44 OK 89 99 100 90 2.8-3.7 130/124=40, 129/121=39, 3.6/579=36, 52/647=34...(7) HA ALA 95 - H GLU 354 far 1 53 3 - 3.7-17.2 HA LEU 87 - H ARG 44 far 0 78 0 - 6.3-13.1 HA ALA 95 - H GLU 54 far 0 53 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.5-4.2 160/121=69, 5.0/698=57, 5.3/740=43, 6.9=30...(9) HA LEU 87 - H ALA 43 far 0 93 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.88: HA GLU 41 + H LEU 45 OK 88 100 100 88 3.0-4.7 160/124=70, 5.4/680=23, 650/7.8=20, 129/8.0=18...(6) HA LEU 87 - H LEU 45 far 0 65 0 - 7.0-13.9 Violated in 1 structures by 0.00 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 1.9-4.0 4.6=82, 2.4/674=81, 2.4/675=80, 4.3/132=51...(12) QD PHE 47 - H PHE 347 far 0 99 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 100 2.0-2.6 136=91, 4.1/674=44, 4.1/675=43, 4.3/131=36...(12) H ARG 74 - H PHE 47 far 0 63 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.86: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 31 80 40 97 4.1-5.1 3.6/121=56, 2.9/579=45, 5.0/716=39, 5.4/160=32...(11) HA LEU 96 - H GLU 354 far 2 95 3 - 4.0-14.9 HA LEU 96 - H GLU 54 far 0 95 0 - 5.7-7.3 HA LEU 68 - H ARG 44 far 0 72 0 - 6.1-8.4 HA LEU 68 - H ARG 344 far 0 72 0 - 6.5-20.1 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.3-8.7 HA GLU 90 - H ARG 44 far 0 69 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 100 1.8-2.8 138=96, 762/3.3=48, 4.3/747=36, 759/1958=30...(10) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.0-2.6 132=99, 674/4.1=47, 675/4.1=46, 131/4.3=38...(12) HE21 GLN 64 - H ARG 348 far 0 100 0 - 6.9-23.7 Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.7-3.4 4.3=100 QD PHE 47 - H ARG 348 far 0 99 0 - 8.0-17.3 Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.97: H ARG 48 + H CYS 49 OK 97 100 100 97 1.8-2.8 135=77, 3.3/762=44, 747/4.3=31, 1958/759=27...(10) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.0-2.9 141=100, 4.4/761=32, 773/760=31, 770/3.6=30...(10) HE22 GLN 64 - H CYS 349 far 0 78 0 - 4.6-24.7 QD PHE 92 - H CYS 49 far 0 71 0 - 9.0-13.3 HE22 GLN 64 - H CYS 49 far 0 78 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.4-4.6 4.5=100 H ALA 63 - H PHE 350 far 5 100 5 - 4.6-20.1 H ALA 63 - H PHE 50 far 0 100 0 - 8.4-11.9 H HIS 51 - H PHE 350 far 0 100 0 - 9.3-20.8 H GLU 90 - H PHE 50 far 0 76 0 - 9.3-12.5 H THR 56 - H PHE 350 far 0 99 0 - 9.6-23.1 Violated in 0 structures by 0.00 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.0-2.9 139=98, 761/4.4=32, 760/773=31, 3.6/770=29...(10) Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 1.6-3.2 75=88, 81/796=68, 2.5/781=57, 278/787=31...(11) HD2 HIS 51 + H HIS 51 OK 89 100 93 97 3.3-4.3 320=71, 4.0/782=49, 4.0/2055=45, 152/4.6=15...(10) QE PHE 92 - H HIS 351 far 0 92 0 - 6.9-14.6 QE PHE 92 - H HIS 51 far 0 92 0 - 7.5-11.5 QD PHE 50 - H HIS 351 far 0 97 0 - 7.5-15.7 HD2 HIS 51 - H HIS 351 far 0 100 0 - 8.2-21.3 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 1 out of 10 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.4-4.6 4.5=100 HE22 GLN 64 - H HIS 351 poor 16 78 20 - 3.8-21.6 HE22 GLN 64 - H HIS 51 far 0 78 0 - 5.6-9.7 QD PHE 92 - H HIS 51 far 0 71 0 - 6.9-10.0 HE22 GLN 59 - H HIS 351 far 0 81 0 - 7.0-20.9 QD PHE 92 - H HIS 351 far 0 71 0 - 7.7-13.4 HZ PHE 92 - H HIS 351 far 0 100 0 - 8.7-17.5 H PHE 50 - H HIS 351 far 0 100 0 - 9.3-20.8 HE22 GLN 59 - H HIS 51 far 0 81 0 - 9.3-16.2 HZ PHE 92 - H HIS 51 far 0 100 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.8-2.9 3.0=100 HA HIS 51 - H HIS 351 far 0 100 0 - 6.5-18.8 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 2.9-3.4 3.6=100 HA CYS 49 - H PHE 350 far 0 100 0 - 8.9-23.2 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 2 assignments used, quality = 0.00: HA ALA 61 + H ARG 348 far 0 99 0 - 8.8-20.4 HA ALA 61 + H ARG 48 far 0 99 0 - 9.3-12.1 Violated in 20 structures by 4.92 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.0-4.5 4.6=100 H THR 56 - H TYR 352 far 12 95 13 - 4.0-18.0 H ALA 63 - H TYR 352 far 2 100 3 - 4.4-17.9 H HIS 51 - H TYR 352 far 0 100 0 - 7.0-18.1 H THR 56 - H TYR 52 far 0 95 0 - 7.1-8.9 H ALA 63 - H TYR 52 far 0 100 0 - 7.6-12.1 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.5-4.2 2.1/791=94, 4.5=91, 41/2.9=68, 150/4.6=44...(12) QD TYR 52 - H TYR 352 far 2 92 3 - 4.7-11.5 Violated in 0 structures by 0.00 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 2.0-3.9 4.8=77, 3.7/2073=71, 2088/2093=55, 62/4.6=44...(13) QD TYR 52 - H GLU 353 far 2 99 3 - 4.3-12.1 Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.87: HA HIS 51 + H TYR 52 OK 87 100 100 87 2.1-2.3 3.6=70, 1718/1727=27, 5.2/791=21, 6.7/149=11...(6) HA HIS 51 - H TYR 352 far 0 100 0 - 8.1-16.8 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 5.05 A increased from 4.75 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 99 100 100 99 3.6-4.8 4.6/151=73, 5.9=62, 320/4.6=59, 67/6.2=40...(9) QD PHE 50 + H TYR 52 OK 92 92 100 100 3.7-5.4 278/1727=79, 75/4.6=58, ~2071=55, 5.9/151=52...(14) HD2 HIS 51 - H TYR 352 far 2 100 3 - 5.6-18.6 QE PHE 92 - H TYR 352 far 2 97 3 - 3.6-12.2 QE PHE 92 - H TYR 52 far 0 97 0 - 5.8-9.8 QD PHE 50 - H TYR 352 far 0 92 0 - 6.0-14.2 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: H THR 56 + H ALA 55 OK 100 100 100 100 2.0-2.8 154=96, 1707/2.9=65, 4.0/812=38, 813/3.6=37...(13) H THR 56 - H ALA 355 far 0 100 0 - 4.9-18.4 H HIS 51 - H ALA 355 far 0 100 0 - 8.2-20.9 H HIS 51 - H ALA 55 far 0 100 0 - 8.5-10.9 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 4 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.0-2.8 153=100, 2.9/1707=66, 812/4.0=39, 3.6/813=38...(13) H ALA 55 - H THR 356 far 0 100 0 - 4.9-18.4 H ASP 120 - H THR 356 far 0 97 0 - 6.8-17.6 H ASP 120 - H THR 56 far 0 97 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 6 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 95 100 100 95 3.2-3.6 3.6=61, 2.1/1707=50, 2.9/153=35, ~2106=17...(9) HB THR 56 + H THR 56 OK 90 97 100 93 2.2-3.3 110/3.0=52, 2.1/818=44, 2119=44, 2118/4.6=19...(8) HA THR 56 + H THR 56 OK 65 65 100 100 2.8-2.9 3.0=100 HB THR 56 - H THR 356 far 2 97 3 - 3.6-18.9 HA THR 56 - H THR 356 far 2 65 3 - 3.3-18.3 HA ALA 55 - H THR 356 far 0 100 0 - 7.4-18.2 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 9 assignments used, quality = 0.94: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.7-2.9 2.9=100 HA GLU 53 + H ALA 55 OK 49 60 93 89 3.4-4.0 3.0/810=33, 721/4.6=26, 5.3/808=22, 3905=19...(11) HA THR 56 - H ALA 355 far 5 98 5 - 3.4-18.9 HB THR 56 - H ALA 355 far 2 63 3 - 3.6-20.0 HB THR 56 - H ALA 55 far 2 63 3 - 3.9-5.7 HA GLU 53 - H ALA 355 far 0 60 0 - 4.5-18.5 HA THR 56 - H ALA 55 far 0 98 0 - 4.6-5.4 HA ALA 117 - H ALA 355 far 0 81 0 - 5.3-19.5 HA ALA 55 - H ALA 355 far 0 89 0 - 5.9-18.8 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 2.3-2.5 2.9=100 HA3 GLY 57 - H GLY 357 far 2 92 3 - 3.8-11.9 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 4 assignments used, quality = 0.99: H GLU 54 + H GLY 57 OK 91 100 93 99 4.2-5.5 3.0/821=81, 4.4/825=43, 5.8/826=38, 1775/827=29...(11) H GLU 53 + H GLY 57 OK 86 98 93 95 3.3-5.5 5.6/821=45, 2093/823=30, 2120/4.4=30, 6.6/400=30...(10) H GLU 54 - H GLY 357 far 2 100 3 - 4.0-15.7 H GLU 53 - H GLY 357 far 2 98 3 - 3.8-15.6 Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.69: HA GLU 41 + H ARG 44 OK 69 79 100 88 2.8-3.7 129/121=38, 3.6/579=37, 130/124=36, 52/54=29...(7) HA ALA 95 - H GLU 354 far 2 76 3 - 3.7-17.2 HA LEU 87 - H ARG 44 far 0 60 0 - 6.3-13.1 HA ALA 95 - H GLU 54 far 0 76 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.35 A increased from 4.76 A): 2 out of 7 assignments used, quality = 0.98: H LEU 62 + H GLN 59 OK 97 97 100 100 4.4-5.6 877/2.9=80, 173/162=73, 883/838=62, 875/3.5=59...(18) H LEU 93 + H GLN 359 OK 29 100 38 78 3.6-16.0 1173/4218=33, 2215/3.0=13, 4.6/164=12, 1661/4135=10...(16) H LEU 62 - H GLN 359 far 10 97 10 - 4.8-10.7 H LEU 93 - H GLN 59 far 2 100 3 - 5.3-11.9 HE1 HIS 51 - H GLN 359 far 2 65 3 - 5.2-18.9 H GLN 64 - H GLN 59 far 0 100 0 - 7.1-8.9 H GLN 64 - H GLN 359 far 0 100 0 - 8.8-13.1 Violated in 1 structures by 0.01 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.49 A increased from 4.23 A): 1 out of 6 assignments used, quality = 0.97: H ALA 61 + H GLN 59 OK 97 98 100 99 3.9-4.7 172/4.7=59, 872/3.5=58, 173/161=35, 6.5/837=33...(16) H GLY 94 - H GLN 359 poor 5 76 28 26 1.9-17.3 4.5/161=9, 4.7/163=5, 1181/3358=4, 7.8/164=4...(7) H ALA 61 - H GLN 359 far 0 98 0 - 5.2-10.0 H GLY 94 - H GLN 59 far 0 76 0 - 7.4-12.4 H ARG 123 - H GLN 59 far 0 99 0 - 7.7-13.4 H ARG 123 - H GLN 359 far 0 99 0 - 9.5-16.1 Violated in 6 structures by 0.05 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 12 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.3-4.1 165=85, 1.7/167=83, 3.5/835=76, 3.9/837=76...(21) HE21 GLN 59 + H GLN 359 OK 22 98 28 81 2.8-8.4 850/4135=47, 848/3.9=13, 165=12, 1.7/164=8...(17) HE21 GLN 101 - H GLN 359 poor 20 99 20 - 3.9-17.8 H ALA 95 - H GLN 359 poor 15 95 43 37 1.7-15.9 439/161=7, 4.6/164=5, 6.3/3367=5, 1113/3358=5...(11) H GLY 57 - H GLN 59 far 0 97 0 - 5.3-6.8 H GLY 57 - H GLN 359 far 0 97 0 - 6.4-12.2 HE21 GLN 64 - H GLN 59 far 0 71 0 - 6.8-8.8 H LEU 122 - H GLN 59 far 0 87 0 - 7.4-12.6 H ALA 95 - H GLN 59 far 0 95 0 - 7.8-10.4 HE21 GLN 64 - H GLN 359 far 0 71 0 - 8.4-13.2 HE21 GLN 101 - H GLN 59 far 0 99 0 - 9.0-13.0 H LEU 122 - H GLN 359 far 0 87 0 - 9.2-15.6 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 5 out of 9 assignments used, quality = 0.99: HE22 GLN 59 + H GLN 59 OK 95 97 98 100 1.3-4.9 167=97, 3.5/835=78, 3.9/837=78, 1.7/165=77...(23) QD PHE 92 + H GLN 359 OK 40 99 48 85 1.4-11.1 147/4218=43, 1656/4135=16, 2.2/133=15, 4.6/161=10...(21) H LEU 96 + H GLN 359 OK 23 97 43 56 1.5-15.6 1183/3.9=11, 4254/3.9=10, 2162/2164=10, 3.0/3367=10...(11) HE22 GLN 59 + H GLN 359 OK 21 97 28 80 2.3-9.2 856/4135=37, 4254/3.9=14, 1.7/163=13, 857/4308=10...(19) QD PHE 92 + H GLN 59 OK 21 99 25 85 3.5-7.7 2.2/133=24, 186/161=20, 4254/3.9=19, 147/4218=19...(15) H LEU 96 - H GLN 59 far 0 97 0 - 7.4-11.1 HE22 GLN 107 - H GLN 59 far 0 73 0 - 9.3-16.3 H PHE 50 - H GLN 359 far 0 60 0 - 9.8-20.4 HE22 GLN 107 - H GLN 359 far 0 73 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 1 out of 7 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 1.3-4.1 167/1.7=73, 835/3.5=68, 837/3.9=68, 163=57...(19) H GLN 59 - HE21 GLN 359 poor 15 100 23 65 2.8-8.4 163=13, 3.9/848=12, 840/850=9, 2219/3.5=8...(18) H ALA 116 - HE21 GLN 359 far 7 97 8 - 3.9-13.5 H ALA 116 - HE21 GLN 59 far 2 97 3 - 2.5-7.6 H GLN 101 - HE21 GLN 359 far 0 100 0 - 5.3-18.8 H LEU 89 - HE21 GLN 359 far 0 95 0 - 8.9-19.5 H GLN 101 - HE21 GLN 59 far 0 100 0 - 10.0-14.1 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 9 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 3.2-20.2 H ALA 95 - HE22 GLN 359 far 0 99 0 - 3.5-18.5 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 4.0-8.5 H GLY 57 - HE22 GLN 59 far 0 100 0 - 4.2-10.8 H GLY 57 - HE22 GLN 359 far 0 100 0 - 5.2-14.2 H LEU 122 - HE22 GLN 59 far 0 71 0 - 7.1-12.2 H LEU 122 - HE22 GLN 359 far 0 71 0 - 9.0-17.6 H ALA 95 - HE22 GLN 59 far 0 99 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 1 out of 6 assignments used, quality = 0.97: H GLN 59 + HE22 GLN 59 OK 97 100 98 100 1.3-4.9 835/3.5=72, 837/3.9=72, 165/1.7=72, 2.9/867=43...(23) H GLN 59 - HE22 GLN 359 poor 20 100 20 - 2.3-9.2 H ALA 116 - HE22 GLN 59 far 17 97 18 - 2.9-8.1 H ALA 116 - HE22 GLN 359 far 12 97 13 - 3.0-13.7 H GLN 101 - HE22 GLN 359 far 0 100 0 - 5.8-19.7 H LEU 89 - HE22 GLN 359 far 0 95 0 - 8.2-19.7 Violated in 1 structures by 0.02 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 359 far 11 92 13 - 2.1-12.9 H LEU 96 - HE21 GLN 359 far 2 100 3 - 2.5-17.0 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 4.0-8.5 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 4.8-9.2 H LEU 96 - HE21 GLN 59 far 0 100 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.4-3.6 3.5=100 HA PRO 58 + H GLN 359 OK 37 100 53 71 2.7-10.5 1625/4135=49, 2.3/2176=13, 2.3/2172=12, 118/2166=11...(8) Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 5.50 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.92: HA3 GLY 57 + H GLN 59 OK 92 92 100 100 3.1-5.7 3.7/834=83, 3.7/832=80, 1.8/831=69, 5.6/836=62...(8) HA3 GLY 57 - H GLN 359 far 2 92 3 - 6.1-11.3 Violated in 6 structures by 0.06 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.65 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 3.7-4.8 175=93, 177/172=75, 877/3.6=60, 882/1671=51...(15) H LEU 62 - H GLU 360 far 2 95 3 - 4.6-11.7 H LEU 93 - H GLU 360 far 2 65 3 - 4.8-18.3 H GLN 64 - H GLU 60 far 0 78 0 - 5.3-7.2 H LEU 93 - H GLU 60 far 0 65 0 - 6.6-12.4 H GLN 64 - H GLU 360 far 0 78 0 - 8.6-12.7 Violated in 4 structures by 0.02 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.3-3.1 174=87, 891/2250=36, 4.1/862=33, 173/175=26...(13) H GLY 94 - H GLU 360 far 2 78 3 - 3.4-19.4 H ALA 61 - H GLU 360 far 0 99 0 - 4.4-11.4 H GLY 94 - H GLU 60 far 0 78 0 - 8.5-12.6 H ARG 123 - H GLU 60 far 0 99 0 - 9.2-15.6 Violated in 2 structures by 0.01 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.99: H LEU 62 + H ALA 61 OK 99 100 100 100 1.9-2.8 177=92, 882/2.9=55, 176/178=47, 175/172=29...(19) H GLN 64 - H ALA 61 far 0 100 0 - 4.4-5.7 H LEU 93 - H ALA 361 far 0 98 0 - 4.5-16.5 H LEU 93 - H ALA 61 far 0 98 0 - 5.2-10.1 H LEU 62 - H ALA 361 far 0 100 0 - 5.6-9.7 H GLN 64 - H ALA 361 far 0 100 0 - 7.1-11.8 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.3-3.1 172=99, 2250/891=41, 862/4.1=36, 175/173=29...(13) H GLU 60 - H ALA 361 far 0 100 0 - 4.4-11.4 Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.63 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 3.7-4.8 171=91, 172/173=81, 3.6/877=63, 1671/882=56...(15) H GLU 60 - H LEU 362 far 2 98 3 - 4.6-11.7 H CYS 69 - H LEU 62 far 0 100 0 - 9.6-12.0 Violated in 4 structures by 0.02 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 9 assignments used, quality = 0.97: H ALA 63 + H LEU 62 OK 97 100 100 97 2.3-2.9 179=50, 178/173=42, 899/883=34, 901/885=26...(16) H ALA 63 - H LEU 362 far 0 100 0 - 5.5-11.3 H HIS 51 - H LEU 62 far 0 99 0 - 5.6-10.7 H HIS 51 - H LEU 362 far 0 99 0 - 5.6-17.5 H GLU 90 - H LEU 362 far 0 90 0 - 5.8-16.3 H ALA 117 - H LEU 62 far 0 60 0 - 6.2-10.6 H ALA 117 - H LEU 362 far 0 60 0 - 7.5-13.0 H GLU 90 - H LEU 62 far 0 90 0 - 8.1-11.2 H THR 56 - H LEU 62 far 0 92 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 1.9-2.8 173=84, 2.9/882=50, 178/176=42, 172/175=25...(18) H GLY 94 - H LEU 362 poor 8 92 35 25 1.4-16.0 4217/4.8=18, 422=5, 432/186=2, 435/3242=1 H ALA 61 - H LEU 362 far 0 100 0 - 5.6-9.7 H GLY 94 - H LEU 62 far 0 92 0 - 6.8-9.3 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 4 assignments used, quality = 0.29: H ALA 61 + H ALA 63 OK 29 99 35 83 3.4-4.2 173/176=49, 3.6/389=34, 8.0/900=12, 6.7/899=12...(9) H GLY 94 - H ALA 363 far 0 78 0 - 4.1-18.2 H ALA 61 - H ALA 363 far 0 99 0 - 6.8-11.3 H GLY 94 - H ALA 63 far 0 78 0 - 8.6-11.0 Violated in 20 structures by 0.58 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 96 100 100 96 2.3-2.9 176=72, 173/178=34, 883/899=26, 885/901=20...(16) H GLN 64 + H ALA 63 OK 94 99 100 95 1.9-2.9 180=69, 911/900=40, 201/202=18, 393/3.0=17...(18) H LEU 93 - H ALA 363 far 0 97 0 - 4.6-17.0 H LEU 62 - H ALA 363 far 0 100 0 - 5.5-11.3 H LEU 93 - H ALA 63 far 0 97 0 - 7.0-10.2 H GLN 64 - H ALA 363 far 0 99 0 - 8.3-11.9 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.95: H ALA 63 + H GLN 64 OK 95 99 100 96 1.9-2.9 2.9/1697=51, 179=49, 202/201=28, 3.0/393=22...(18) H HIS 51 - H GLN 364 far 0 97 0 - 5.0-19.3 H GLU 90 - H GLN 364 far 0 97 0 - 5.1-18.7 H HIS 51 - H GLN 64 far 0 97 0 - 6.4-10.7 H ALA 63 - H GLN 364 far 0 99 0 - 8.3-11.9 H ALA 117 - H GLN 364 far 0 73 0 - 9.0-16.8 H ALA 117 - H GLN 64 far 0 73 0 - 9.4-15.2 Violated in 1 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.0-3.1 201=75, 1698/1697=38, 4.3/909=33, 4.3/2347=29...(19) H ARG 66 - H GLN 64 far 8 65 13 - 3.4-5.2 H LEU 65 - H GLN 364 far 0 83 0 - 6.5-12.3 H ARG 66 - H GLN 364 far 0 65 0 - 6.8-12.2 Violated in 1 structures by 0.01 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 H PHE 50 - HE21 GLN 364 far 0 68 0 - 3.2-21.6 H PHE 50 - HE21 GLN 64 far 0 68 0 - 8.0-11.9 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 9.1-16.6 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 9.2-12.3 HE22 GLN 64 - HE21 GLN 364 far 0 100 0 - 9.5-18.5 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 3 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H PHE 47 - HE22 GLN 364 far 0 99 0 - 7.4-24.6 HE21 GLN 64 - HE22 GLN 364 far 0 99 0 - 9.5-18.5 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 5 assignments used, quality = 0.00: HB THR 56 + HE22 GLN 64 far 5 97 5 - 3.5-6.6 HA THR 56 + HE22 GLN 64 far 0 65 0 - 5.2-8.9 HB2 SER 111 + HE22 GLN 364 far 0 60 0 - 8.5-22.5 HB THR 56 + HE22 GLN 364 far 0 97 0 - 9.0-20.3 HA ALA 55 + HE22 GLN 64 far 0 100 0 - 9.0-11.9 Violated in 18 structures by 1.20 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.93 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.63: HA ALA 61 + HE21 GLN 64 OK 63 63 100 100 2.0-5.0 2349/3.5=68, 2329/912=66, 2330/4.6=46, 5.9/916=43...(12) HB THR 56 - HE21 GLN 64 poor 20 100 20 - 4.2-6.6 HA ALA 61 - HE21 GLN 364 far 2 63 3 - 5.0-14.8 HB2 SER 111 - HE21 GLN 364 far 0 81 0 - 8.2-20.8 HB THR 56 - HE21 GLN 364 far 0 100 0 - 8.8-18.8 HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.6-11.8 Violated in 1 structures by 0.02 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 5.14 A increased from 4.57 A): 2 out of 6 assignments used, quality = 0.95: QD PHE 92 + H LEU 62 OK 93 96 98 100 1.6-5.1 1852/3.0=56, 2.2/187=54, 147/4.4=47, 2395/887=45...(18) QD PHE 92 + H LEU 362 OK 33 96 43 80 2.6-9.8 147/4.8=19, 2298/5.2=15, 2.2/187=15, 2395/887=14...(19) H LEU 96 - H LEU 362 far 15 100 15 - 4.7-14.7 HE22 GLN 59 - H LEU 362 far 11 90 13 - 3.0-12.5 HE22 GLN 59 - H LEU 62 far 9 90 10 - 5.2-7.7 H LEU 96 - H LEU 62 far 7 100 8 - 5.4-11.0 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 5.50 A increased from 4.66 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 92 + H LEU 62 OK 96 99 98 100 1.8-5.7 2.2/186=62, 110/875=53, 166/4.4=46, 132=45...(21) QE PHE 92 + H LEU 362 OK 26 99 35 76 3.9-9.2 2.2/186=22, 166/4.8=21, 2302/4.8=16, 111/2215=10...(14) HD2 HIS 51 - H LEU 362 far 0 83 0 - 7.5-18.0 HD2 HIS 51 - H LEU 62 far 0 83 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.97: H GLN 64 + HE21 GLN 64 OK 97 100 98 100 2.9-4.6 2339/912=77, 908/3.5=74, 909/4.6=59, 1697/917=59...(16) H LEU 62 - HE21 GLN 64 far 12 97 13 - 4.8-6.5 HE1 HIS 51 - HE21 GLN 364 far 0 65 0 - 5.8-22.4 H LEU 62 - HE21 GLN 364 far 0 97 0 - 6.0-13.1 H LEU 93 - HE21 GLN 364 far 0 100 0 - 7.2-20.3 H GLN 64 - HE21 GLN 364 far 0 100 0 - 8.4-14.6 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 9.4-13.1 Violated in 3 structures by 0.07 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 7 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H GLN 82 - HE22 GLN 371 far 0 81 0 - 6.6-23.4 H GLU 85 - HE22 GLN 371 far 0 100 0 - 7.4-21.2 H ALA 43 - HE22 GLN 71 far 0 96 0 - 7.5-9.8 H ALA 42 - HE22 GLN 371 far 0 100 0 - 7.6-26.3 H ALA 43 - HE22 GLN 371 far 0 96 0 - 7.6-23.8 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 7.7-12.5 HB3 SER 79 + HE22 GLN 371 far 0 87 0 - 8.6-24.7 HD2 PRO 75 + HE22 GLN 371 far 0 92 0 - 8.9-19.1 Violated in 20 structures by 6.04 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 5 assignments used, quality = 0.00: HA ALA 43 + HE21 GLN 71 far 4 57 8 - 5.0-7.8 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 7.0-11.3 HB3 SER 79 + HE21 GLN 371 far 0 81 0 - 7.7-23.2 HA ALA 43 + HE21 GLN 371 far 0 57 0 - 8.2-21.1 HD2 PRO 75 + HE21 GLN 371 far 0 87 0 - 9.6-17.7 Violated in 20 structures by 1.96 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.7-3.4 225=99, 3.9/275=44, 2626/272=28, 2622/271=27...(13) HZ2 TRP 72 - H GLN 371 lone 6 93 33 19 1.4-20.0 138/2481=13, 2622/2624=4, 2632/3.3=2 QE PHE 47 - H GLN 371 far 0 87 0 - 6.4-15.6 QE PHE 47 - H GLN 71 far 0 87 0 - 6.6-8.8 H TRP 72 - H GLN 371 far 0 100 0 - 8.5-15.0 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 8.6-10.3 Violated in 1 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 99 2.4-3.2 198=84, 986/2544=34, 984/4.7=32, 200/97=26...(15) H LEU 65 - H ARG 70 far 0 63 0 - 7.2-9.1 H CYS 69 - H ARG 370 far 0 96 0 - 9.0-12.8 H LEU 65 - H ARG 370 far 0 63 0 - 9.4-14.1 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 8 assignments used, quality = 0.50: H GLU 67 + H ARG 70 OK 34 99 40 86 4.2-5.5 3.0/196=56, 199/194=23, 956/7.8=16, 217/7.9=16...(10) HZ2 TRP 72 + H ARG 370 OK 23 89 48 55 1.5-18.4 2601/2599=31, 2602/6.0=26, 199/198=5, 2538/3.6=3...(7) QE PHE 47 - H ARG 70 far 2 95 3 - 4.8-6.6 QE PHE 47 - H ARG 370 far 2 95 3 - 4.9-13.6 HH2 TRP 72 - H ARG 70 far 2 90 3 - 4.7-8.1 HH2 TRP 72 - H ARG 370 lone 2 90 45 5 1.9-16.5 200/4.7=2 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 6.6-9.2 H GLU 67 - H ARG 370 far 0 99 0 - 6.6-14.0 Violated in 16 structures by 0.80 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.66 A increased from 4.14 A): 1 out of 5 assignments used, quality = 0.94: HA GLU 67 + H ARG 70 OK 94 97 100 96 3.2-4.9 220/222=44, 3.0/195=41, 2596/2603=40, 2593/2599=37...(10) HA GLU 67 - H ARG 370 far 0 97 0 - 7.1-14.7 HA LEU 86 - H ARG 370 far 0 96 0 - 8.0-18.1 HA LEU 86 - H ARG 70 far 0 96 0 - 8.5-11.6 HA GLU 76 - H ARG 70 far 0 98 0 - 9.7-12.9 Violated in 4 structures by 0.04 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.5-2.8 3.0=100 HA ARG 70 - H ARG 370 far 0 99 0 - 6.7-12.0 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 4 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 99 2.4-3.2 194=90, 4.7/986=37, 4.7/984=35, 97/200=27...(15) H LEU 73 - H CYS 69 far 0 89 0 - 5.6-6.7 H LEU 73 - H CYS 369 far 0 89 0 - 8.7-14.6 H ARG 70 - H CYS 369 far 0 95 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.37 A increased from 3.89 A): 3 out of 8 assignments used, quality = 1.00: H GLU 67 + H CYS 69 OK 98 99 100 99 2.7-4.6 963/959=65, 3.6/4158=51, 956/4.7=41, 195/194=31...(13) QE PHE 47 + H CYS 69 OK 92 95 98 100 3.0-4.6 91=94, 2.2/200=74, 2.2/86=63, 311/986=52...(12) HZ2 TRP 72 + H CYS 369 OK 22 89 33 75 3.0-17.7 139/3.6=42, 195/194=21, 138/6.9=20, 2601/8.3=15...(7) QE PHE 47 - H CYS 369 far 5 95 5 - 4.8-11.7 HH2 TRP 72 - H CYS 369 lone 3 90 25 15 3.4-15.9 3823/4158=5, 2475/6.9=3, ~2538=3, 200/2552=2...(6) H GLU 67 - H CYS 369 far 0 99 0 - 5.0-14.6 HH2 TRP 72 - H CYS 69 far 0 90 0 - 6.0-7.4 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 1.8-4.4 2.2/91=72, 96=61, 301/4.1=51, 3.8/86=45...(13) QD PHE 47 - H CYS 369 far 0 90 0 - 6.0-12.2 Violated in 1 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.0-3.1 181=83, 909/931=40, 908/2352=34, 180/202=34...(19) H LEU 62 - H LEU 65 far 0 93 0 - 4.3-6.0 H GLN 64 - H LEU 365 far 0 100 0 - 6.5-12.3 H LEU 93 - H LEU 65 far 0 100 0 - 7.7-10.1 H LEU 93 - H LEU 365 far 0 100 0 - 7.9-16.1 H LEU 62 - H LEU 365 far 0 93 0 - 8.0-11.0 HE1 HIS 51 - H LEU 365 far 0 73 0 - 9.6-21.3 H LEU 45 - H LEU 365 far 0 76 0 - 10.0-22.0 Violated in 1 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 3.2-4.2 180/201=78, 2.9/1698=59, 3.6/203=54, 5.1/2315=37...(14) H GLU 90 - H LEU 365 far 2 100 3 - 5.0-16.9 H HIS 51 - H LEU 65 far 0 89 0 - 6.2-10.0 H ALA 63 - H LEU 365 far 0 93 0 - 6.8-12.8 H HIS 51 - H LEU 365 far 0 89 0 - 7.6-17.9 H GLU 90 - H LEU 65 far 0 100 0 - 8.3-10.1 Violated in 1 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.67 A increased from 3.93 A): 1 out of 10 assignments used, quality = 0.92: HA LEU 62 + H LEU 65 OK 92 92 100 100 2.6-4.9 3.6/202=61, 2369/937=58, 779/2315=56, 2368/936=54...(16) HA ARG 66 - H LEU 65 far 17 100 18 - 4.4-5.7 HA GLU 113 - H LEU 65 far 0 100 0 - 6.0-12.7 HA GLU 113 - H LEU 365 far 0 100 0 - 6.9-15.3 HA LEU 62 - H LEU 365 far 0 92 0 - 7.0-10.9 HA ARG 66 - H LEU 365 far 0 100 0 - 7.2-11.2 HA3 GLY 94 - H LEU 365 far 0 99 0 - 7.4-18.8 HD3 PRO 112 - H LEU 65 far 0 97 0 - 8.4-11.8 HA3 GLY 94 - H LEU 65 far 0 99 0 - 8.9-13.6 HD3 PRO 112 - H LEU 365 far 0 97 0 - 9.4-15.2 Violated in 4 structures by 0.03 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 9 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 2.9-3.5 3.6=100 HA ALA 63 + H LEU 65 OK 55 97 58 99 3.1-5.6 3.6/201=60, 2.1/1698=56, 3.0/202=50, 213/4.6=40...(17) HA ALA 63 - H LEU 365 far 0 97 0 - 4.8-14.4 HA PHE 50 - H LEU 65 far 0 60 0 - 5.4-9.3 HA GLN 64 - H LEU 365 far 0 99 0 - 6.1-13.3 HA PHE 50 - H LEU 365 far 0 60 0 - 7.4-17.8 HA TYR 52 - H LEU 65 far 0 97 0 - 7.6-10.4 HD2 PRO 112 - H LEU 65 far 0 81 0 - 7.7-12.6 HD2 PRO 112 - H LEU 365 far 0 81 0 - 8.7-15.3 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.5-2.9 3.0=100 HA LEU 65 - H LEU 365 far 0 99 0 - 6.4-13.1 HA LEU 89 - H LEU 65 far 0 97 0 - 7.1-10.1 HA LEU 89 - H LEU 365 far 0 97 0 - 7.3-15.1 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 5.22 A increased from 4.64 A): 1 out of 4 assignments used, quality = 0.88: HA ALA 61 + H LEU 65 OK 88 90 98 100 3.0-5.6 3665=80, 2349/2352=70, 2330/931=61, 2329/2340=60...(12) HA ALA 61 - H LEU 365 far 0 90 0 - 7.7-12.6 HB2 SER 111 - H LEU 65 far 0 98 0 - 8.8-14.6 HB2 SER 111 - H LEU 365 far 0 98 0 - 9.9-17.1 Violated in 4 structures by 0.08 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.85 A increased from 4.31 A): 1 out of 7 assignments used, quality = 0.99: H GLN 64 + H ARG 66 OK 99 100 100 100 3.4-5.2 3.6/213=77, 181/4.6=66, 2390/943=34, 2389/4.2=29...(15) H LEU 62 - H ARG 66 far 2 93 3 - 5.4-7.9 H GLN 64 - H ARG 366 far 0 100 0 - 6.8-12.2 H LEU 93 - H ARG 66 far 0 100 0 - 8.2-10.4 H LEU 93 - H ARG 366 far 0 100 0 - 8.7-16.1 H LEU 62 - H ARG 366 far 0 93 0 - 8.9-11.8 H LEU 45 - H ARG 366 far 0 76 0 - 9.1-21.3 Violated in 2 structures by 0.03 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.3-3.5 210=96, 952/941=50, 953/942=32, 954/943=20...(18) QE PHE 47 + H ARG 66 OK 29 83 40 87 2.5-5.2 315/943=26, 2397/946=23, 316/944=21, 2405/947=19...(12) QE PHE 47 - H ARG 366 poor 17 83 20 - 3.0-12.7 HH2 TRP 72 - H ARG 366 far 0 98 0 - 4.5-17.1 HZ2 TRP 72 - H ARG 366 far 0 73 0 - 6.0-19.4 HH2 TRP 72 - H ARG 66 far 0 98 0 - 7.5-10.1 H GLU 67 - H ARG 366 far 0 100 0 - 7.6-11.9 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 9.5-12.3 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 2 assignments used, quality = 0.98: H ARG 66 + H GLU 67 OK 98 99 100 99 2.3-3.5 209=77, 941/952=50, 942/953=32, 943/954=20...(18) H ARG 66 - H GLU 367 far 0 99 0 - 7.6-11.9 Violated in 2 structures by 0.01 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.5-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 46 92 55 90 3.1-6.5 4.8/213=28, 2368/946=25, 2369/947=24, 203/4.6=24...(13) HA GLU 113 - H ARG 66 far 0 100 0 - 6.3-12.1 HD3 PRO 112 - H ARG 66 far 0 97 0 - 6.4-10.2 HA ARG 66 - H ARG 366 far 0 100 0 - 6.4-10.2 HA LEU 62 - H ARG 366 far 0 92 0 - 7.7-11.5 HA3 GLY 94 - H ARG 366 far 0 99 0 - 8.7-19.3 HA LYS 80 - H ARG 66 far 0 99 0 - 8.9-13.7 HA GLU 113 - H ARG 366 far 0 100 0 - 9.0-14.2 HD3 PRO 112 - H ARG 366 far 0 97 0 - 9.7-13.6 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 3.0-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 5.8-8.4 HA LEU 65 - H ARG 366 far 0 93 0 - 6.6-13.3 HA LEU 89 - H ARG 366 far 0 100 0 - 7.1-13.8 HA GLN 59 - H ARG 366 far 0 73 0 - 7.3-14.0 HA GLN 59 - H ARG 66 far 0 73 0 - 7.8-10.1 HA GLN 82 - H ARG 66 far 0 81 0 - 9.1-15.2 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.27: HA ALA 63 + H ARG 66 OK 27 100 30 91 3.7-5.1 2319=46, 3.6/208=34, 2422/2441=21, 2418/942=19...(11) HA GLN 64 - H ARG 66 far 16 90 18 - 3.4-5.5 HA ALA 63 - H ARG 366 far 0 100 0 - 5.3-13.7 HD2 PRO 112 - H ARG 66 far 0 60 0 - 5.6-11.5 HA GLN 64 - H ARG 366 far 0 90 0 - 6.5-12.8 HA ARG 74 - H ARG 66 far 0 63 0 - 9.5-12.4 HD2 PRO 112 - H ARG 366 far 0 60 0 - 9.5-14.4 HA TYR 52 - H ARG 66 far 0 100 0 - 10.0-12.8 Violated in 19 structures by 0.78 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 4.40 A increased from 3.70 A): 2 out of 10 assignments used, quality = 0.96: HA GLN 64 + H GLU 67 OK 94 99 100 95 3.2-4.9 2454/950=51, 2453/2468=34, 2466/951=32, 6.8/210=26...(12) HA ALA 63 + H GLU 67 OK 34 97 40 87 4.3-6.6 213/210=66, 2422/949=27, 2418/4.5=23, 2421/6.0=18...(7) HD2 PRO 112 - H GLU 67 far 0 81 0 - 7.3-14.0 HA ALA 63 - H GLU 367 far 0 97 0 - 7.4-14.3 HA GLN 64 - H GLU 367 far 0 99 0 - 8.0-12.9 HD2 PRO 112 - H GLU 367 far 0 81 0 - 8.6-16.4 HA ARG 74 - H GLU 67 far 0 83 0 - 8.7-11.4 HA PHE 50 - H GLU 67 far 0 60 0 - 8.9-11.6 HA PHE 50 - H GLU 367 far 0 60 0 - 9.0-20.5 HA ARG 74 - H GLU 367 far 0 83 0 - 10.0-16.2 Violated in 1 structures by 0.01 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.6-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.6-10.5 HA LEU 86 - H GLU 367 far 0 100 0 - 9.1-19.3 HA GLU 67 - H GLU 367 far 0 89 0 - 9.4-12.3 HA GLU 60 - H GLU 367 far 0 63 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.83: H LEU 68 + H GLU 67 OK 83 85 100 98 2.0-3.2 963=80, 4.0/951=45, 2477/950=28, 2534/956=27...(13) H LEU 89 - H GLU 367 far 0 73 0 - 5.6-15.4 H LEU 89 - H GLU 67 far 0 73 0 - 7.1-10.2 H LEU 68 - H GLU 367 far 0 85 0 - 7.6-14.4 Violated in 1 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.9 2.9=100 HA CYS 69 - H CYS 369 far 0 97 0 - 7.4-13.3 HB2 PHE 92 - H CYS 69 far 0 73 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 4.3-7.5 HD2 PRO 75 - H GLN 371 far 0 99 0 - 5.3-16.1 HB3 SER 79 - H GLN 371 far 0 100 0 - 8.3-19.8 HA ARG 46 - H GLN 71 far 0 97 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 5.50 A increased from 4.40 A): 1 out of 5 assignments used, quality = 0.88: HA GLU 67 + H GLN 71 OK 88 89 100 100 3.8-5.3 196/222=72, 2481=64, 5.4/2516=55, 2596/5.0=45...(10) HA GLU 76 - H GLN 371 far 0 100 0 - 7.3-15.7 HA GLU 76 - H GLN 71 far 0 100 0 - 7.7-12.6 HA GLU 67 - H GLN 371 far 0 89 0 - 8.0-16.0 HA3 GLY 39 - H GLN 71 far 0 90 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.5-3.6 3.6=100 HA ARG 70 - H GLN 371 far 0 99 0 - 7.6-13.0 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.91: H ARG 70 + H GLN 71 OK 91 95 100 97 2.7-3.5 3.3/276=51, 4.6=44, 4.9/285=23, 2603/5.0=21...(18) H LEU 73 - H GLN 71 far 0 89 0 - 4.2-4.9 H LEU 73 - H GLN 371 far 0 89 0 - 7.2-15.8 H GLU 41 - H GLN 371 far 0 96 0 - 7.3-23.7 H ARG 70 - H GLN 371 far 0 95 0 - 8.8-12.9 H GLU 41 - H GLN 71 far 0 96 0 - 9.5-10.9 Violated in 1 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 1.9-3.0 224=100, 3453/3.2=60, 243/4.3=49, 454/453=47...(20) H ARG 103 - H GLU 99 far 0 98 0 - 5.3-6.8 H ILE 100 - H GLU 399 far 0 100 0 - 8.3-18.8 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 1.9-3.0 223=74, 3.2/3453=50, 1192/243=40, 453/454=37...(19) H GLU 99 - H ARG 103 far 0 99 0 - 5.3-6.8 H GLU 99 - H ILE 400 far 0 100 0 - 8.3-18.8 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 3 assignments used, quality = 0.98: H GLN 71 + H TRP 72 OK 98 99 100 98 2.7-3.4 193=89, 275/3.9=42, 2628/2626=27, 271/2622=25...(13) H TYR 52 - H ILE 100 far 0 73 0 - 7.6-12.5 H GLN 71 - H TRP 372 far 0 99 0 - 8.5-15.0 Violated in 1 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 16 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 89 93 100 95 1.6-2.4 315=66, 4.6/229=24, 289/291=23, 750/3.9=21...(16) H VAL 104 + H ARG 103 OK 86 88 100 98 2.1-2.7 486=70, 3.6/239=28, 3569/3568=28, 738/244=21...(17) H ARG 70 - H TRP 72 far 0 90 0 - 3.9-4.9 H ARG 124 - H ILE 100 far 0 60 0 - 4.5-9.1 H GLY 121 - H ILE 400 far 0 83 0 - 4.7-19.6 H GLY 121 - H ARG 403 far 0 88 0 - 4.8-21.9 H ARG 124 - H ARG 103 far 0 65 0 - 5.1-10.1 H VAL 104 - H ILE 100 far 0 83 0 - 5.8-6.3 H GLU 41 - H TRP 72 far 0 92 0 - 7.0-8.7 H GLY 121 - H ILE 100 far 0 83 0 - 8.0-10.5 H GLY 121 - H ARG 103 far 0 88 0 - 8.3-10.2 H GLU 41 - H TRP 372 far 0 92 0 - 8.4-21.2 H ARG 70 - H TRP 372 far 0 90 0 - 8.6-14.2 H ARG 124 - H ARG 403 far 0 65 0 - 8.9-23.1 H LEU 73 - H TRP 372 far 0 93 0 - 9.3-13.4 H ARG 124 - H ILE 400 far 0 60 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.8-2.9 3.0=100 HA TRP 72 - H TRP 372 far 0 100 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 4.08 A increased from 3.43 A): 1 out of 7 assignments used, quality = 1.00: HB3 TRP 72 + H TRP 72 OK 100 100 100 100 3.4-4.0 3.9=100 QB TYR 52 - H ILE 100 far 0 75 0 - 6.2-9.1 HD3 ARG 78 - H TRP 72 far 0 100 0 - 8.5-13.0 QB TYR 52 - H ARG 103 far 0 80 0 - 8.9-12.0 HB3 TRP 72 - H TRP 372 far 0 100 0 - 9.0-16.3 QB TYR 52 - H ILE 400 far 0 75 0 - 9.1-13.4 HB2 ASP 37 - H TRP 72 far 0 71 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.94: HB2 TRP 72 + H TRP 72 OK 94 100 100 94 2.2-3.1 3.9=62, 2646/315=32, 2635/1652=22, 2647/291=18...(15) QD ARG 123 - H ILE 100 far 11 90 13 - 3.5-6.8 QD ARG 123 - H ILE 400 far 0 90 0 - 5.0-15.2 QD ARG 123 - H ARG 403 far 0 94 0 - 5.1-18.5 QD ARG 123 - H ARG 103 far 0 94 0 - 5.4-9.0 HB2 TRP 72 - H TRP 372 far 0 100 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 7 assignments used, quality = 0.96: H ALA 102 + H ARG 103 OK 96 98 100 98 2.0-2.9 458=81, 2.9/242=52, 3.6/244=30, ~3558=14...(17) H ALA 102 - H ILE 100 far 0 96 0 - 3.8-4.7 H GLY 106 - H ARG 103 far 0 99 0 - 4.6-5.6 H LEU 84 - H TRP 72 far 0 63 0 - 6.2-9.2 H ALA 102 - H ILE 400 far 0 96 0 - 7.5-20.3 H LEU 84 - H TRP 372 far 0 63 0 - 8.9-14.1 H GLY 106 - H ILE 100 far 0 97 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 12 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 99 1.7-2.3 454=84, 474/3.0=34, 1677/1674=23, 3494/3495=21...(20) H GLN 101 - H ARG 103 far 0 92 0 - 3.5-4.0 H ALA 116 - H ILE 400 far 0 100 0 - 6.7-17.9 H LEU 68 - H TRP 72 far 0 90 0 - 6.9-8.6 H GLY 127 - H ILE 100 far 0 83 0 - 6.9-15.3 H GLY 127 - H ARG 103 far 0 79 0 - 7.7-16.7 H GLN 59 - H ILE 400 far 0 83 0 - 8.3-17.0 H GLN 101 - H ILE 400 far 0 95 0 - 8.3-17.7 H ALA 116 - H ARG 403 far 0 98 0 - 8.8-19.3 H GLN 59 - H ILE 100 far 0 83 0 - 9.6-13.7 H GLY 127 - H ARG 403 far 0 79 0 - 9.7-24.6 H GLN 59 - H ARG 403 far 0 79 0 - 9.8-19.5 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 4 out of 36 assignments used, quality = 0.99: QG2 ILE 100 + H ILE 100 OK 97 98 100 99 1.5-3.0 422/3.0=44, 1674=42, 2.1/3495=39, 3.2/233=36...(22) QQG VAL 104 + H ARG 103 OK 68 81 88 96 3.0-4.1 3.2/486=40, 3.5/495=21, 1211/458=20, 3501/244=20...(19) QD1 ILE 100 + H ILE 100 OK 26 97 28 99 1.3-4.2 2.1/233=48, 2.1/3492=40, 3488=34, 3.0/1674=32...(23) QD2 LEU 122 + H ARG 103 OK 22 73 40 74 3.0-6.9 2.1/3994=26, 4008/3560=16, 4038/235=14, 3556/3566=13...(12) QD1 LEU 122 - H ARG 103 poor 15 75 28 75 3.3-5.0 3994=21, 4007/3560=15, 3556/3566=14, 726/486=14...(13) QD1 ILE 100 - H ARG 103 far 0 94 0 - 3.9-6.6 QD2 LEU 122 - H ILE 100 far 0 76 0 - 3.9-8.1 QG2 VAL 77 - H TRP 72 far 0 89 0 - 4.2-6.6 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.2-7.5 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.3-6.8 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.3-5.8 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.6-5.7 QG1 VAL 77 - H TRP 72 far 0 83 0 - 4.9-7.4 QD2 LEU 118 - H ILE 400 far 0 73 0 - 5.4-16.7 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.6-9.0 QD2 LEU 86 - H TRP 72 far 0 90 0 - 5.9-9.4 QG2 ILE 100 - H ARG 403 far 0 96 0 - 6.1-15.2 QG2 ILE 100 - H ILE 400 far 0 98 0 - 6.1-12.3 QD1 ILE 100 - H ILE 400 far 0 97 0 - 6.3-11.0 QG1 VAL 77 - H TRP 372 far 0 83 0 - 6.4-10.4 QD1 ILE 100 - H ARG 403 far 0 94 0 - 6.8-13.7 QD2 LEU 122 - H ILE 400 far 0 76 0 - 7.0-15.6 QG2 VAL 77 - H TRP 372 far 0 89 0 - 7.4-11.9 QD2 LEU 86 - H TRP 372 far 0 90 0 - 7.5-13.8 QD1 LEU 122 - H ILE 400 far 0 78 0 - 7.5-14.1 QD2 LEU 118 - H ARG 403 far 0 70 0 - 7.6-18.0 QD2 LEU 118 - H ARG 103 far 0 70 0 - 7.7-9.1 QD2 LEU 122 - H ARG 403 far 0 73 0 - 7.8-18.0 QQG VAL 104 - H ILE 400 far 0 85 0 - 8.1-13.3 QD1 LEU 122 - H ARG 403 far 0 75 0 - 8.1-17.2 QQG VAL 104 - H ARG 403 far 0 81 0 - 8.7-16.1 HB3 LEU 96 - H ILE 400 far 0 60 0 - 8.9-15.6 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.2-10.9 QD2 LEU 118 - H ILE 100 far 0 73 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 8 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.8-3.7 3490=70, 1.8/3492=62, 2.1/3488=50, 2.9/3495=48...(22) ?HB3 LEU 73 - H TRP 72 far 13 85 15 - 3.9-4.9 HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.2-6.9 HG3 LYS 80 - H TRP 372 far 0 89 0 - 6.5-20.5 HG3 LYS 80 - H TRP 72 far 0 89 0 - 7.4-13.5 HG13 ILE 100 - H ILE 400 far 0 100 0 - 8.7-15.5 HG13 ILE 100 - H ARG 403 far 0 98 0 - 9.4-18.5 Violated in 2 structures by 0.02 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.83 A increased from 4.55 A): 2 out of 6 assignments used, quality = 0.45: QD1 LEU 96 + H ILE 100 OK 30 92 33 100 4.3-6.3 1140/454=54, 3468/3492=52, 3470/233=49, 2.1/284=46...(23) QD1 LEU 96 + H ARG 103 OK 22 89 25 100 4.7-6.4 3331/244=61, 725/486=57, 1212/458=52, 3591/5.4=52...(14) QD1 LEU 96 - H ILE 400 far 0 92 0 - 7.9-13.9 QD1 LEU 96 - H ARG 403 far 0 89 0 - 9.6-16.7 Violated in 16 structures by 0.43 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 1 out of 24 assignments used, quality = 0.52: HG2 ARG 103 + H ARG 103 OK 52 87 63 96 1.4-4.4 2.9/3568=35, 2.9/3566=34, 1.8/3562=32, 2.5/3560=25...(18) HB3 ARG 74 - H TRP 72 far 4 71 5 - 3.2-6.1 HG2 ARG 123 - H ILE 100 far 2 100 3 - 3.4-9.3 HB ILE 100 - H ILE 100 far 0 100 0 - 3.5-3.8 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.0-6.5 HB ILE 100 - H ARG 103 far 0 99 0 - 4.0-6.0 HG LEU 84 - H TRP 72 far 0 90 0 - 4.5-9.3 HG2 ARG 123 - H ILE 400 far 0 100 0 - 4.5-18.8 HB3 ARG 124 - H ILE 100 far 0 87 0 - 4.7-10.9 HG2 ARG 123 - H ARG 403 far 0 98 0 - 5.0-22.2 HB3 ARG 124 - H ARG 103 far 0 83 0 - 5.1-13.0 HG2 ARG 123 - H ARG 103 far 0 98 0 - 5.9-11.2 HG LEU 87 - H TRP 72 far 0 87 0 - 6.2-10.2 HG LEU 87 - H TRP 372 far 0 87 0 - 6.2-13.4 HB3 GLU 41 - H TRP 372 far 0 67 0 - 6.3-22.0 HG LEU 84 - H TRP 372 far 0 90 0 - 6.9-14.9 HB3 ARG 74 - H TRP 372 far 0 71 0 - 7.2-15.6 HB ILE 100 - H ARG 403 far 0 99 0 - 7.8-17.9 HG LEU 86 - H TRP 372 far 0 84 0 - 8.0-18.7 HB ILE 100 - H ILE 400 far 0 100 0 - 8.1-14.8 HB3 GLU 41 - H TRP 72 far 0 67 0 - 8.3-10.4 HG LEU 86 - H TRP 72 far 0 84 0 - 8.3-10.7 HB3 GLU 53 - H ILE 100 far 0 68 0 - 9.0-13.7 HB3 ARG 124 - H ARG 403 far 0 83 0 - 10.0-23.7 Violated in 11 structures by 0.59 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.92 A increased from 3.14 A): 3 out of 15 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 1.7-3.7 3492=95, 1.8/233=85, 2.1/3488=64, 2.9/3495=60...(24) QG ARG 74 + H TRP 72 OK 48 89 60 89 2.3-5.5 286/193=43, 4.3/291=37, 1265/2671=33, 2655/6.8=18...(10) QB ALA 43 + H TRP 72 OK 45 51 95 92 2.4-4.7 1652=48, 1632/3.0=40, 1628/3.9=30, 1630/3.9=23...(8) HB3 LEU 122 - H ARG 103 far 2 93 3 - 3.8-7.1 ?HB3 LEU 73 - H TRP 72 lone 1 41 73 3 3.9-4.9 2635/3.9=2, 125/5.7=1 HG12 ILE 100 - H ARG 103 far 0 98 0 - 4.8-6.5 HB3 LEU 122 - H ILE 100 far 0 96 0 - 4.9-8.9 QG ARG 66 - H TRP 372 far 0 85 0 - 6.7-16.4 QG ARG 66 - H TRP 72 far 0 85 0 - 7.7-9.6 QG ARG 74 - H TRP 372 far 0 89 0 - 7.8-14.2 HB3 LEU 122 - H ARG 403 far 0 93 0 - 8.0-21.0 HG12 ILE 100 - H ILE 400 far 0 100 0 - 9.5-15.5 HB3 LEU 122 - H ILE 400 far 0 96 0 - 9.7-18.5 QB ALA 43 - H TRP 372 far 0 51 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 7 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.7-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 36 98 43 87 3.0-4.1 3496=27, 3455/4.0=27, 3548/235=25, 3549/3562=18...(12) HD2 PRO 75 - H TRP 72 far 0 78 0 - 4.0-6.6 HD2 PRO 75 - H TRP 372 far 0 78 0 - 4.4-17.1 HB3 SER 79 - H TRP 72 far 0 73 0 - 9.0-13.1 HA ILE 100 - H ARG 403 far 0 98 0 - 9.3-19.8 HB3 SER 79 - H TRP 372 far 0 73 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 2 out of 15 assignments used, quality = 0.94: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.8-2.9 3.0=97, 3.0/3568=36, 3.0/3566=35, 3.6/486=34...(13) HA GLU 99 + H ILE 100 OK 25 87 30 95 3.4-3.6 3.6=55, 2.5/3453=36, 3.0/224=34, 3.4/243=31...(14) HA PRO 98 - H ILE 100 far 5 97 5 - 3.4-4.9 HA GLU 99 - H ARG 103 far 0 90 0 - 4.2-5.9 HA LEU 118 - H ILE 400 far 0 68 0 - 4.5-19.6 HA PRO 98 - H ARG 103 far 0 99 0 - 4.6-6.0 HA PRO 98 - H ILE 400 far 0 97 0 - 5.2-21.2 HA GLU 76 - H TRP 72 far 0 60 0 - 5.4-11.1 HA LEU 118 - H ARG 403 far 0 71 0 - 6.3-21.1 HA GLU 76 - H TRP 372 far 0 60 0 - 6.4-15.6 HA ARG 103 - H ILE 100 far 0 89 0 - 7.0-7.6 HA PRO 98 - H ARG 403 far 0 99 0 - 8.2-23.7 HA LEU 118 - H ARG 103 far 0 71 0 - 8.4-9.5 HA LEU 118 - H ILE 100 far 0 68 0 - 9.5-11.8 HA GLU 99 - H ILE 400 far 0 87 0 - 9.6-19.6 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 3 out of 14 assignments used, quality = 0.88: QD ARG 103 + H ARG 103 OK 67 99 68 100 2.0-4.3 2.5/235=68, 3552/3.0=47, 3.3/3568=45, 3.3/3566=44...(18) HD3 PRO 97 + H ILE 100 OK 53 99 55 97 3.4-4.7 3.0/246=41, 2728/3488=36, 1614/4.0=32, 2.3/3418=31...(18) HD2 ARG 70 + H TRP 72 OK 23 90 43 60 3.1-7.0 274/193=26, 2606/291=19, 2578/6.8=12, 2592/3.6=10...(7) QD ARG 103 - H ILE 100 far 2 97 3 - 3.8-7.5 HA LEU 73 - H TRP 72 far 0 95 0 - 4.1-4.7 HD2 ARG 70 - H TRP 372 far 0 90 0 - 5.2-18.3 QD ARG 124 - H ARG 103 far 0 89 0 - 5.7-12.7 QD ARG 124 - H ILE 100 far 0 85 0 - 6.0-11.9 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.8-8.4 QD ARG 46 - H TRP 72 far 0 82 0 - 6.8-10.4 HA LEU 73 - H TRP 372 far 0 95 0 - 7.7-14.7 HD3 PRO 97 - H ILE 400 far 0 99 0 - 9.1-15.1 QD ARG 124 - H ARG 403 far 0 89 0 - 9.7-23.2 QD ARG 124 - H ILE 400 far 0 85 0 - 9.8-20.3 Violated in 4 structures by 0.03 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 32 assignments used, quality = 0.00: HB3 GLN 101 + H ILE 100 far 0 99 0 - 3.7-5.8 QB ARG 70 + H TRP 72 far 0 60 0 - 4.0-4.6 HB3 GLU 125 + H ARG 103 far 0 89 0 - 4.1-11.5 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.3-5.0 HB3 GLU 125 + H ILE 100 far 0 85 0 - 4.5-10.9 HB VAL 104 + H ARG 103 far 0 95 0 - 4.5-6.0 QB ARG 123 + H ILE 100 far 0 77 0 - 4.6-7.8 QB ARG 123 + H ARG 403 far 0 81 0 - 5.1-20.5 HG LEU 122 + H ARG 103 far 0 87 0 - 5.7-6.9 QB ARG 123 + H ILE 400 far 0 77 0 - 5.7-17.6 HG LEU 122 + H ILE 100 far 0 83 0 - 5.8-9.4 HB3 GLN 101 + H ILE 400 far 0 99 0 - 5.8-19.9 QB ARG 70 + H TRP 372 far 0 60 0 - 5.9-14.4 QB ARG 46 + H TRP 72 far 0 55 0 - 6.1-9.6 HB VAL 104 + H ILE 100 far 0 92 0 - 6.3-8.7 QB ARG 123 + H ARG 103 far 0 81 0 - 6.9-9.8 HG LEU 118 + H ILE 400 far 0 83 0 - 6.9-17.7 HG LEU 122 + H ILE 400 far 0 83 0 - 7.1-18.9 HB3 PRO 126 + H ARG 403 far 0 60 0 - 7.2-27.2 HB3 PRO 126 + H ILE 100 far 0 57 0 - 7.3-15.4 HB3 PRO 126 + H ARG 103 far 0 60 0 - 7.7-16.8 HG LEU 118 + H ARG 103 far 0 87 0 - 8.0-9.7 HG LEU 122 + H ARG 403 far 0 87 0 - 8.2-21.1 HB2 GLU 53 + H ILE 100 far 0 77 0 - 8.3-14.0 HB3 GLU 125 + H ARG 403 far 0 89 0 - 8.5-23.8 HB2 LEU 93 + H ARG 103 far 0 78 0 - 8.6-11.6 HG LEU 118 + H ARG 403 far 0 87 0 - 8.6-20.6 HB3 GLN 101 + H ARG 403 far 0 100 0 - 8.9-22.7 HB3 GLU 81 + H TRP 72 far 0 87 0 - 9.3-15.7 HG LEU 118 + H ILE 100 far 0 83 0 - 9.5-11.6 HB3 GLU 81 + H TRP 372 far 0 87 0 - 9.6-20.2 HB VAL 104 + H ILE 400 far 0 92 0 - 9.9-18.5 Violated in 20 structures by 0.71 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 13 assignments used, quality = 0.98: QB ALA 102 + H ARG 103 OK 98 100 100 98 2.2-3.1 1794=79, 2.9/230=46, 3558/3.0=35, 5.0/244=18...(18) QB ALA 102 - H ILE 100 far 0 98 0 - 4.5-5.3 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.3-8.7 HB3 LEU 118 - H ILE 400 far 0 73 0 - 6.5-18.4 QB ALA 102 - H ILE 400 far 0 98 0 - 6.8-18.7 QB ALA 42 - H TRP 72 far 0 95 0 - 7.1-8.8 QB ALA 55 - H ILE 400 far 0 95 0 - 7.8-18.5 HB3 LEU 118 - H ARG 403 far 0 76 0 - 7.8-21.0 HB3 LEU 118 - H ILE 100 far 0 73 0 - 7.9-11.8 QB ALA 102 - H ARG 403 far 0 100 0 - 9.2-21.3 QB ALA 55 - H ILE 100 far 0 95 0 - 9.3-12.4 Violated in 2 structures by 0.01 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 13 assignments used, quality = 0.93: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.6-2.2 2.1/3453=62, 3450=55, 416/3.6=46, 2230/3492=41...(20) HG2 GLN 101 - H ARG 103 far 0 75 0 - 4.8-6.6 HG2 GLN 101 - H ILE 100 far 0 78 0 - 4.9-6.5 QG GLU 99 - H ARG 103 far 0 90 0 - 5.3-6.5 HB2 LEU 87 - H TRP 72 far 0 58 0 - 5.5-9.2 HG2 GLN 101 - H ILE 400 far 0 78 0 - 7.2-18.8 QG GLU 99 - H ILE 400 far 0 93 0 - 7.7-14.5 HG2 GLU 67 - H TRP 72 far 0 65 0 - 8.2-9.9 QG GLU 99 - H ARG 403 far 0 90 0 - 8.3-17.1 HG2 GLU 67 - H TRP 372 far 0 65 0 - 8.6-18.6 HB VAL 88 - H TRP 72 far 0 49 0 - 8.8-12.2 HB2 LEU 87 - H TRP 372 far 0 58 0 - 8.8-14.0 HG3 GLU 60 - H ILE 400 far 0 100 0 - 9.5-21.0 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.04 A increased from 3.80 A): 1 out of 4 assignments used, quality = 0.91: HA GLN 101 + H ARG 103 OK 91 97 95 100 3.5-4.2 3.6/230=66, 738/486=57, 5.0/242=43, 3522=38...(18) HA GLN 101 - H ILE 100 far 7 94 8 - 4.3-5.0 HA GLN 101 - H ILE 400 far 0 94 0 - 8.4-18.1 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.5-10.9 Violated in 1 structures by 0.01 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 5.02 A increased from 4.01 A): 3 out of 29 assignments used, quality = 0.99: HD3 PRO 98 + H ILE 100 OK 91 94 98 100 4.5-5.0 3.8/246=71, 5.6/224=50, 3.6/3435=45, 5.4/3418=43...(14) HD2 PRO 97 + H ILE 100 OK 66 97 68 100 4.6-5.7 3.0/246=81, 2.3/3418=75, 2.3/3419=66, 2731/3488=61...(15) HA VAL 104 + H ARG 103 OK 65 65 100 100 4.8-5.3 3.0/486=93, 3.6/495=58, 6.0=58, 5.3/239=49...(14) HD2 PRO 126 - H ILE 100 far 0 99 0 - 6.0-14.2 HA GLU 54 - H ILE 100 far 0 97 0 - 6.0-9.4 HA GLU 54 - H ILE 400 far 0 97 0 - 6.0-16.7 QA GLY 128 - H ARG 103 far 0 93 0 - 6.1-18.2 HD3 PRO 58 - H ILE 400 far 0 96 0 - 6.1-16.6 HD3 PRO 98 - H ILE 400 far 0 94 0 - 6.6-19.6 QA GLY 128 - H ILE 100 far 0 90 0 - 6.7-16.5 HA GLU 81 - H TRP 72 far 0 91 0 - 6.8-13.4 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.3-9.9 HA GLU 81 - H TRP 372 far 0 91 0 - 7.4-18.0 HA ARG 66 - H TRP 72 far 0 65 0 - 7.5-8.9 HD3 PRO 98 - H ARG 103 far 0 97 0 - 7.6-8.9 HD3 PRO 58 - H ILE 100 far 0 96 0 - 7.8-13.0 HA VAL 104 - H ILE 100 far 0 62 0 - 8.0-8.9 HD2 PRO 126 - H ARG 103 far 0 100 0 - 8.1-14.5 HD2 PRO 126 - H ARG 403 far 0 100 0 - 8.1-26.2 QA GLY 128 - H ARG 403 far 0 93 0 - 8.2-25.4 HD3 PRO 58 - H ARG 403 far 0 98 0 - 8.2-19.4 HA GLU 113 - H ILE 400 far 0 65 0 - 8.4-20.9 HD2 PRO 97 - H ARG 103 far 0 99 0 - 8.4-9.9 HD2 PRO 97 - H ILE 400 far 0 97 0 - 8.7-15.2 HD3 PRO 58 - H ARG 103 far 0 98 0 - 8.7-15.8 HA ARG 66 - H TRP 372 far 0 65 0 - 9.0-14.9 HD3 PRO 98 - H ARG 403 far 0 97 0 - 9.1-21.8 HA ARG 48 - H TRP 72 far 0 90 0 - 9.6-13.1 HD2 PRO 40 - H TRP 372 far 0 72 0 - 9.9-22.2 Violated in 0 structures by 0.00 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 100 3.0-3.5 2.3/3418=51, 3416=45, 2.3/3419=44, 3395/233=36...(18) HB2 CYS 69 - H TRP 72 far 7 95 8 - 4.5-5.9 HD3 ARG 44 - H TRP 372 far 0 94 0 - 5.5-19.6 HD3 ARG 44 - H TRP 72 far 0 94 0 - 6.4-9.1 HG2 MET 83 - H TRP 72 far 0 92 0 - 6.5-10.1 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.1-8.2 HB2 PRO 97 - H ILE 400 far 0 77 0 - 8.9-17.8 HB2 CYS 69 - H TRP 372 far 0 95 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.82 A increased from 4.06 A): 1 out of 3 assignments used, quality = 0.98: HA CYS 69 + H TRP 72 OK 98 100 100 98 3.3-4.9 2638/229=49, 2553/3.9=47, 2538=43, 123/5.7=42...(9) HD2 ARG 66 - H TRP 372 far 0 76 0 - 8.2-19.1 HD2 ARG 66 - H TRP 72 far 0 76 0 - 9.4-12.5 Violated in 2 structures by 0.02 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 9 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 H TRP 72 - HE1 TRP 372 far 6 73 8 - 4.4-17.9 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 H GLU 67 - HE1 TRP 372 far 0 87 0 - 5.9-22.3 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 6.2-8.9 H TRP 72 - HE1 TRP 72 far 0 73 0 - 6.3-7.0 QE PHE 47 - HE1 TRP 372 far 0 100 0 - 8.4-16.3 HZ2 TRP 72 - HE1 TRP 372 far 0 100 0 - 9.7-18.3 HH2 TRP 72 - HE1 TRP 372 far 0 63 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 7.1-9.7 H LEU 86 - HE1 TRP 72 far 0 95 0 - 7.2-11.5 HD1 TRP 72 - HE1 TRP 372 far 0 100 0 - 9.3-18.9 HZ PHE 47 - HE1 TRP 372 far 0 100 0 - 10.0-18.6 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 4 85 5 - 5.4-9.9 HA PRO 38 + HE1 TRP 72 far 0 99 0 - 8.7-13.6 Violated in 20 structures by 1.59 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 2 out of 7 assignments used, quality = 0.99: QB PRO 40 + HE1 TRP 72 OK 93 95 100 98 3.7-4.3 1567/2.6=68, ~221=55, ~51=53, ~222=47...(10) HB3 TRP 72 + HE1 TRP 72 OK 92 93 100 99 4.8-5.0 5.3=71, 220/2.6=49, ~50=46, 2633/258=38...(12) HA ARG 44 - HE1 TRP 72 far 7 90 8 - 4.6-7.8 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 6.1-15.6 HB3 TRP 72 - HE1 TRP 372 far 0 93 0 - 7.6-18.1 QB PRO 40 - HE1 TRP 372 far 0 95 0 - 8.4-17.5 HA ARG 44 - HE1 TRP 372 far 0 90 0 - 9.3-19.3 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 76 + HE1 TRP 372 far 7 95 8 - 4.0-19.1 HB2 LEU 87 + HE1 TRP 72 far 3 57 5 - 4.7-8.2 HG3 GLU 76 + HE1 TRP 72 far 0 95 0 - 5.6-13.3 HG2 GLU 41 + HE1 TRP 72 far 0 85 0 - 6.3-8.2 HB2 LEU 87 + HE1 TRP 372 far 0 57 0 - 8.2-14.8 HB VAL 88 + HE1 TRP 372 far 0 68 0 - 8.8-19.0 Violated in 18 structures by 0.75 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 100 1.7-4.6 186/2.8=60, 3.0/263=54, 1836=51, 1832/2.6=44...(12) HG2 MET 83 - HE1 TRP 72 far 5 98 5 - 5.0-10.6 HB2 CYS 69 - HE1 TRP 72 far 2 92 3 - 4.7-8.3 HB2 CYS 69 - HE1 TRP 372 far 0 92 0 - 5.5-15.9 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.80: ?HB3 LEU 73 + HE1 TRP 72 OK 80 83 100 96 2.9-4.8 191/2.8=96, 3051/259=3 HB3 LEU 86 - HE1 TRP 72 far 2 99 3 - 4.9-10.5 HB3 LEU 65 - HE1 TRP 372 far 0 100 0 - 9.3-19.4 Violated in 0 structures by 0.00 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 2 out of 10 assignments used, quality = 0.91: HB2 ARG 44 + HE1 TRP 72 OK 86 89 98 99 3.3-5.4 3.6/253=68, 2.9/263=65, 1.8/261=48, ~226=44...(10) HG3 ARG 70 + HE1 TRP 372 OK 35 98 48 76 1.5-22.4 ~2601=44, ~2602=42, 1799/1836=13, ~185=13 HB3 LYS 80 - HE1 TRP 372 far 0 81 0 - 6.6-22.4 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 7.4-12.9 HB3 LEU 68 - HE1 TRP 372 far 0 100 0 - 7.5-20.1 HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 8.4-11.3 HB3 ARG 78 - HE1 TRP 372 far 0 98 0 - 8.6-17.8 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 9.5-12.3 Violated in 1 structures by 0.01 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 10 assignments used, quality = 0.50: QB ALA 43 + HE1 TRP 72 OK 50 99 50 100 4.8-6.7 1651/2.6=79, 2633/5.3=54, 125/5.3=47, 2635/5.3=46...(12) ?HB3 LEU 73 - HE1 TRP 72 lone 6 46 100 11 2.9-4.8 125/5.3=5, 2635/5.3=5, 1825/261=1 QG ARG 66 - HE1 TRP 372 far 6 73 8 - 5.0-20.0 QG ARG 74 - HE1 TRP 372 lone 2 60 48 6 3.6-18.3 6.4/261=3, ~2671=2 QB ALA 43 - HE1 TRP 372 far 0 99 0 - 5.9-16.1 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 6.2-10.5 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 6.6-12.2 HG2 LYS 80 - HE1 TRP 372 far 0 99 0 - 6.7-23.4 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.2-11.6 Violated in 19 structures by 0.60 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.77 A increased from 4.48 A): 2 out of 10 assignments used, quality = 0.99: ?HB3 LEU 73 + HE1 TRP 72 OK 98 100 100 98 2.9-4.8 224/2.6=96, 193/2.8=56 QD2 LEU 86 + HE1 TRP 72 OK 43 100 48 91 4.0-9.8 ~3081=47, ~190=30, 193/2.8=29, 2.1/260=22...(10) QG1 VAL 77 - HE1 TRP 72 far 12 98 13 - 4.3-9.6 QG2 VAL 77 - HE1 TRP 72 far 5 99 5 - 4.5-7.9 QG1 VAL 77 - HE1 TRP 372 far 2 98 3 - 4.6-12.1 QG2 VAL 77 - HE1 TRP 372 far 0 99 0 - 6.0-13.4 QD2 LEU 86 - HE1 TRP 372 far 0 100 0 - 8.4-14.3 QG1 VAL 88 - HE1 TRP 372 far 0 95 0 - 9.1-16.5 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 9.8-11.8 Violated in 1 structures by 0.00 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.82 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.72: ?HB3 LEU 73 + HE1 TRP 72 OK 62 91 100 68 2.9-4.8 194/2.8=53, 2650/8.8=31 QD1 LEU 86 + HE1 TRP 72 OK 26 92 30 96 3.1-9.1 3081/2.8=65, 3068/262=50, ~190=30, 2.1/259=24...(9) QD1 LEU 86 - HE1 TRP 372 far 0 92 0 - 8.3-15.6 Violated in 0 structures by 0.00 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 3 out of 6 assignments used, quality = 0.94: HB3 ARG 44 + HE1 TRP 72 OK 87 100 88 99 2.5-6.0 3.6/253=59, 2.9/263=55, 1.8/256=49, 226/2.6=48...(14) QD1 LEU 73 + HE1 TRP 72 OK 34 98 35 100 1.9-6.3 3.1/255=60, 2.1/262=60, ~224=43, ~198=40...(21) ?HB3 LEU 73 + HE1 TRP 72 OK 27 41 100 66 2.9-4.8 226/2.6=20, 1777/262=15, 195/2.8=12, 210/5.3=11...(9) QD1 LEU 73 - HE1 TRP 372 poor 13 98 35 38 3.6-10.4 1930/1791=18, 1926/2.8=13, 206/5.0=7, ~198=6 HB3 ARG 44 - HE1 TRP 372 far 0 100 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 3.6-5.7 1791=99, 3.1/255=77, 198/2.8=73, 207/5.0=64...(22) QD2 LEU 73 - HE1 TRP 372 far 10 100 10 - 5.8-11.4 Violated in 7 structures by 0.03 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HE1 TRP 72 OK 100 100 100 100 2.4-4.8 3.0/253=80, 199/2.8=71, ~186=54, 2.9/256=52...(14) Violated in 1 structures by 0.02 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 5.50 A increased from 4.94 A): 1 out of 14 assignments used, quality = 0.73: HB3 GLU 41 + HE1 TRP 72 OK 73 99 98 76 4.6-6.0 ~52=55, 7.6/258=27, 5.8/251=25 HG LEU 86 - HE1 TRP 72 poor 20 90 23 98 4.3-10.1 ~3081=61, 190/2.8=52, 3066/262=33, 2.1/259=28...(11) QE MET 83 - HE1 TRP 72 poor 19 90 28 76 4.7-8.8 2937/262=51, 4128/7.6=32, 2648/8.8=18, 1635/261=12 HG LEU 87 - HE1 TRP 72 far 15 85 18 - 5.5-9.4 HB3 ARG 74 - HE1 TRP 372 far 12 99 13 - 4.1-20.2 QE MET 83 - HE1 TRP 372 far 7 90 8 - 5.5-14.6 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 6.2-11.7 HG LEU 84 - HE1 TRP 372 far 0 60 0 - 6.4-18.8 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 6.8-11.5 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 7.3-10.3 HG LEU 87 - HE1 TRP 372 far 0 85 0 - 7.7-14.2 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 8.1-14.7 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 8.7-10.5 HG2 ARG 78 - HE1 TRP 372 far 0 81 0 - 9.4-19.5 Violated in 3 structures by 0.07 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 2.5-3.7 3.5=100 HA ARG 44 - HE22 GLN 371 far 0 83 0 - 5.2-21.7 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 7.2-9.5 QB PRO 40 - HE22 GLN 371 far 0 76 0 - 7.4-21.5 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 9.1-11.1 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.8 3.5=100 HA ARG 44 - HE21 GLN 371 far 0 83 0 - 4.4-20.5 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 6.1-8.2 QB PRO 40 - HE21 GLN 371 far 0 76 0 - 6.4-20.3 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 8.4-10.7 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 4.18 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.6-4.1 3.5=100 HG2 GLU 81 - HE22 GLN 371 far 0 99 0 - 4.8-25.1 HG2 GLU 81 - HE22 GLN 71 far 0 99 0 - 8.6-21.7 QG GLN 82 - HE22 GLN 371 far 0 81 0 - 8.6-22.9 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.50 A increased from 4.00 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 2.6-4.6 270/1.7=93, 2467=88, 1.8/2471=53, ~2473=53...(7) HG2 PRO 40 - HE22 GLN 371 far 0 96 0 - 7.3-26.3 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.4-10.2 HG3 GLU 85 - HE22 GLN 371 far 0 100 0 - 7.7-24.4 HB2 PRO 38 - HE22 GLN 371 far 0 96 0 - 9.5-29.3 HG3 GLU 76 - HE22 GLN 71 far 0 60 0 - 9.6-16.2 Violated in 2 structures by 0.02 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.3-3.5 3.5=100 HG2 GLU 81 - HE21 GLN 371 far 0 95 0 - 4.7-23.3 HG2 GLU 81 - HE21 GLN 71 far 0 95 0 - 8.3-20.2 QG GLN 82 - HE21 GLN 371 far 0 92 0 - 8.6-21.5 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 8 assignments used, quality = 0.98: HG3 GLU 67 + HE21 GLN 71 OK 98 100 100 98 2.1-3.8 2469=70, 268/1.7=56, 1.8/2473=48, 2452/3.5=34...(7) HG3 GLU 85 - HE21 GLN 371 far 0 100 0 - 6.6-22.7 HG2 PRO 40 - HE21 GLN 371 far 0 96 0 - 6.9-24.9 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.1-9.9 HG3 GLU 76 - HE21 GLN 71 far 0 60 0 - 8.6-15.2 HG3 GLU 67 - HE21 GLN 371 far 0 100 0 - 9.6-17.5 HB2 PRO 38 - HE21 GLN 371 far 0 96 0 - 9.8-28.3 HG3 GLU 76 - HE21 GLN 371 far 0 60 0 - 9.9-18.4 Violated in 1 structures by 0.00 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.98: HG2 GLN 71 + H GLN 71 OK 98 99 100 99 1.4-2.9 2624=78, 2.5/275=66, 1.8/272=65, 2622/225=26...(12) HA ARG 44 - H GLN 71 far 0 83 0 - 5.5-8.0 QB PRO 40 - H GLN 371 far 0 76 0 - 5.8-18.7 QB PRO 40 - H GLN 71 far 0 76 0 - 6.7-8.0 HA ARG 44 - H GLN 371 far 0 83 0 - 7.0-19.0 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.8-3.8 2628=79, 1.8/271=79, 2.5/275=72, 2626/225=32...(8) HG2 GLU 81 - H GLN 71 far 0 85 0 - 7.1-16.4 HG2 GLU 81 - H GLN 371 far 0 85 0 - 7.6-20.6 QG GLN 82 - H GLN 371 far 0 98 0 - 9.4-18.5 QG GLN 82 - H GLN 71 far 0 98 0 - 9.9-14.0 Violated in 4 structures by 0.01 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 5.04 A increased from 4.48 A): 2 out of 6 assignments used, quality = 0.96: HD3 ARG 70 + H GLN 71 OK 94 97 98 100 1.9-5.5 3.2/276=90, 1.8/274=86, 3.0/285=76, 6.3=51...(11) HD3 PRO 75 + H GLN 71 OK 29 71 43 97 3.7-7.0 4.4/286=63, 2688/3.6=53, 2680/277=39, 2678/5.0=35...(10) HD2 ARG 44 - H GLN 371 poor 10 57 45 38 3.0-22.4 1819/4.0=37 HD3 PRO 75 - H GLN 371 far 4 71 5 - 4.7-14.8 HD3 ARG 70 - H GLN 371 far 2 97 3 - 5.6-17.2 HD2 ARG 44 - H GLN 71 far 0 57 0 - 8.0-11.7 Violated in 1 structures by 0.02 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.77 A increased from 4.49 A): 1 out of 7 assignments used, quality = 0.76: HD2 ARG 70 + H GLN 71 OK 76 81 95 100 1.8-5.6 3.2/276=85, 3.0/285=70, 1.8/273=52, 2578/3.6=44...(12) HB2 PHE 47 - H GLN 71 far 4 73 5 - 4.5-9.8 QD ARG 46 - H GLN 71 far 2 100 3 - 5.2-9.7 HD2 ARG 70 - H GLN 371 far 2 81 3 - 5.1-16.8 HA LEU 73 - H GLN 371 far 0 93 0 - 6.6-17.4 HA LEU 73 - H GLN 71 far 0 93 0 - 7.1-7.5 HB2 PHE 47 - H GLN 371 far 0 73 0 - 9.6-17.7 Violated in 2 structures by 0.08 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 11 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 99 2.2-2.9 3.1=93, 2.5/271=49, 2.5/272=45, 3.9/225=32...(13) QB GLU 67 - H GLN 71 far 0 98 0 - 4.7-6.4 QB GLU 67 - H GLN 371 far 0 98 0 - 6.7-15.5 HG3 PRO 40 - H GLN 371 far 0 83 0 - 7.2-22.8 QG GLU 90 - H GLN 371 far 0 98 0 - 8.8-20.0 HG3 MET 83 - H GLN 71 far 0 85 0 - 8.8-11.5 HG3 MET 83 - H GLN 371 far 0 85 0 - 9.0-19.1 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.1-12.2 QB GLU 85 - H GLN 371 far 0 99 0 - 9.4-16.6 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.5-11.2 QB GLN 71 - H GLN 371 far 0 97 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 10 assignments used, quality = 0.69: QB ARG 70 + H GLN 71 OK 69 71 100 97 2.0-3.1 4.0=57, 3.3/222=46, 2.5/285=36, 3.2/274=30...(15) QG PRO 75 - H GLN 371 far 4 89 5 - 2.6-15.0 QG PRO 75 - H GLN 71 far 4 89 5 - 3.5-8.1 QB GLU 76 - H GLN 71 far 0 95 0 - 5.1-10.3 HB2 GLU 81 - H GLN 371 far 0 97 0 - 5.4-19.5 HB2 GLU 81 - H GLN 71 far 0 97 0 - 6.1-16.2 QB GLU 76 - H GLN 371 far 0 95 0 - 6.7-12.0 QB ARG 70 - H GLN 371 far 0 71 0 - 6.9-13.0 QB GLN 82 - H GLN 371 far 0 100 0 - 8.7-18.7 QB GLN 82 - H GLN 71 far 0 100 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 1 out of 10 assignments used, quality = 0.27: QD1 LEU 84 + H GLN 71 OK 27 93 30 98 4.5-6.6 2996/3.6=66, 2574/285=55, 2573/4.0=39, 4321/222=37...(13) QD1 LEU 87 - H GLN 371 far 9 93 10 - 4.4-12.0 QD1 LEU 84 - H GLN 371 far 5 93 5 - 3.3-11.2 ?HB3 LEU 73 - H GLN 371 far 2 96 3 - 5.2-16.7 QD2 LEU 45 - H GLN 371 far 2 73 3 - 5.0-21.9 QD1 LEU 87 - H GLN 71 far 0 93 0 - 5.8-8.1 QD2 LEU 45 - H GLN 71 far 0 73 0 - 8.2-12.6 QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.2-10.9 QD1 LEU 65 - H GLN 371 far 0 100 0 - 9.5-14.4 Violated in 20 structures by 1.53 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.50 A increased from 4.54 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 68 + H GLN 71 OK 97 100 98 99 4.1-5.9 809/2516=83, 2507/271=64, 281/6.6=43, 282/6.6=41...(7) ?HB3 LEU 73 + H GLN 71 OK 30 100 30 100 5.6-7.6 1904/3.6=83, 753/7.9=55, 1933/277=53, 991/222=52...(9) ?HB3 LEU 73 - H GLN 371 poor 20 100 20 - 5.2-16.7 QD2 LEU 87 - H GLN 371 poor 5 60 43 21 4.6-11.3 4228/8.7=19 QD2 LEU 87 - H GLN 71 lone 5 60 53 15 3.7-9.6 3109/277=9, 3089/8.7=5 HG LEU 65 - H GLN 71 far 0 99 0 - 8.9-11.4 Violated in 1 structures by 0.00 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 7 assignments used, quality = 0.99: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.0-4.0 3.9=100 QB GLU 67 + HE21 GLN 71 OK 45 98 48 97 2.3-5.4 2.5/270=69, 2.5/2473=48, ~268=38, ~2467=36...(6) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.2-9.7 QB GLU 67 - HE21 GLN 371 far 0 98 0 - 7.9-15.7 QB GLU 85 - HE21 GLN 371 far 0 99 0 - 8.1-19.1 HG3 PRO 40 - HE21 GLN 371 far 0 83 0 - 8.3-24.8 QG GLU 90 - HE21 GLN 371 far 0 98 0 - 8.8-22.2 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.3-4.1 3.9=100 QB GLU 67 - HE22 GLN 71 far 15 98 15 - 3.0-6.4 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.8-9.9 QB GLU 85 - HE22 GLN 371 far 0 99 0 - 8.0-20.6 HG3 PRO 40 - HE22 GLN 371 far 0 83 0 - 8.8-26.1 QB GLU 67 - HE22 GLN 371 far 0 98 0 - 9.2-16.9 QG GLU 90 - HE22 GLN 371 far 0 98 0 - 9.7-23.6 Violated in 1 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 6 assignments used, quality = 0.93: QD2 LEU 68 + HE22 GLN 71 OK 93 100 98 96 1.7-5.1 282/1.7=71, 2507/3.5=50, 2451/268=45, 2457/2471=37 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 7.2-13.5 QD2 LEU 87 - HE22 GLN 371 far 0 60 0 - 7.4-14.9 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.8-12.4 Violated in 1 structures by 0.03 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 1.8-3.8 281/1.7=88, 2451/270=59, 2507/3.5=56, 2457/2473=49...(6) QD2 LEU 87 - HE21 GLN 371 far 0 60 0 - 6.2-13.8 QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 6.2-12.2 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.2-10.9 QD2 LEU 68 - HE21 GLN 371 far 0 100 0 - 9.9-16.3 Violated in 1 structures by 0.01 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 6 assignments used, quality = 0.68: QD1 LEU 73 + H TRP 72 OK 55 85 65 100 2.6-6.3 1928/315=71, 2.1/1341=69, 5.0/291=55, 7.2=36...(17) ?HB3 LEU 73 + H TRP 72 OK 28 42 100 67 3.9-4.9 226/5.4=16, 1777/1341=15, 237/6.3=12, 755/315=12...(11) HB3 ARG 44 - H TRP 72 poor 19 100 23 86 4.9-8.4 1825/1652=52, 226/5.4=35, 210/5.7=21, 1812/3.9=20...(7) QD1 LEU 73 - H TRP 372 far 8 85 10 - 5.4-9.0 HB3 ARG 44 - H TRP 372 far 0 100 0 - 7.8-17.1 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.50 A increased from 4.86 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 96 + H ILE 100 OK 98 98 100 100 3.1-5.8 3465/4.0=89, 3472/3488=83, 3464/4.0=69, 1141/454=66...(23) QD2 LEU 96 + H ARG 103 OK 29 100 30 97 4.6-7.7 3502/244=61, 3592/5.4=59, 2.1/234=37, 4060/7.4=27...(9) QD2 LEU 96 - H ILE 400 far 0 98 0 - 7.3-11.7 QD2 LEU 96 - H ARG 403 far 0 100 0 - 9.0-14.3 Violated in 10 structures by 0.05 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.54 A increased from 4.03 A): 1 out of 15 assignments used, quality = 0.95: HG2 ARG 70 + H GLN 71 OK 95 95 100 100 1.6-4.5 2.5/276=91, 5.0=75, 1193/3.6=65, 3.0/274=60...(14) QB LEU 84 - H GLN 371 far 2 100 3 - 4.5-12.4 QD LYS 80 - H GLN 371 far 0 90 0 - 5.2-17.6 QB LEU 84 - H GLN 71 far 0 100 0 - 5.4-8.9 QE MET 83 - H GLN 71 far 0 90 0 - 6.0-8.6 HG2 ARG 70 - H GLN 371 far 0 95 0 - 6.1-15.1 QE MET 83 - H GLN 371 far 0 90 0 - 6.1-13.2 QD LYS 80 - H GLN 71 far 0 90 0 - 6.3-12.8 HB2 LEU 45 - H GLN 371 far 0 100 0 - 6.6-24.3 QB ARG 48 - H GLN 371 far 0 71 0 - 6.6-20.5 HB2 LEU 86 - H GLN 371 far 0 99 0 - 8.9-21.4 QB ARG 48 - H GLN 71 far 0 71 0 - 9.3-11.6 HB2 LEU 45 - H GLN 71 far 0 100 0 - 9.9-12.2 Violated in 3 structures by 0.02 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.24: QG ARG 74 + H GLN 71 OK 24 93 43 60 4.1-5.7 2655/3.6=47, 237/193=13, 4.4/273=8, 6.7/278=4 QG ARG 66 - H GLN 71 far 0 85 0 - 5.7-8.4 QG ARG 66 - H GLN 371 far 0 85 0 - 7.1-14.8 QG ARG 74 - H GLN 371 far 0 93 0 - 8.8-13.2 QB ALA 63 - H GLN 371 far 0 76 0 - 9.5-17.3 QB ALA 63 - H GLN 71 far 0 76 0 - 9.8-11.7 Violated in 19 structures by 0.58 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 104 + H GLY 128 far 0 85 0 - 8.0-19.4 HA VAL 104 + H GLY 428 far 0 85 0 - 10.0-30.1 Violated in 20 structures by 10.37 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 1.7-2.8 290=100, 997/4.0=43, 2610/319=33, 291/315=30...(18) H ARG 74 - H LEU 373 far 0 100 0 - 8.5-13.0 H ARG 48 - H LEU 73 far 0 76 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 1.7-2.8 289=98, 4.0/997=43, 319/2610=32, 315/291=29...(18) H ARG 70 - H ARG 74 far 2 60 3 - 3.9-6.0 H GLU 41 - H ARG 74 far 0 63 0 - 8.1-10.3 H ARG 70 - H ARG 374 far 0 60 0 - 8.5-13.2 H GLU 41 - H ARG 374 far 0 63 0 - 8.5-21.0 H LEU 73 - H ARG 374 far 0 100 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + H ARG 74 OK 99 100 100 100 2.3-3.3 315/290=58, 2671/3.0=44, 229/2647=42, 3.9/993=39...(18) HZ2 TRP 72 - H ARG 374 far 14 93 15 - 4.1-16.5 HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.0-8.6 QE PHE 47 - H ARG 74 far 0 87 0 - 7.8-9.7 H TRP 72 - H ARG 374 far 0 100 0 - 7.9-12.6 QE PHE 47 - H ARG 374 far 0 87 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.50 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.92: H GLU 76 + H ARG 74 OK 92 100 93 100 3.0-6.1 305=100, 310/2706=67, 311/4.8=65, 1012/3.9=47...(12) H GLU 76 - H ARG 374 far 5 100 5 - 4.7-13.3 Violated in 16 structures by 0.40 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.8-2.6 295=100, 1738/1737=34, 1026/1019=29, 296/294=26...(13) H ARG 78 - H VAL 377 far 0 100 0 - 6.5-10.0 H LEU 84 - H VAL 77 far 0 68 0 - 6.8-9.0 H LEU 84 - H VAL 377 far 0 68 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + H VAL 77 OK 97 100 100 97 2.3-2.8 307=77, 296/295=32, 3.1/1017=27, 1011/2755=22...(11) H GLU 76 - H VAL 377 far 0 100 0 - 5.4-10.4 Violated in 2 structures by 0.01 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.99: H VAL 77 + H ARG 78 OK 99 100 100 99 1.8-2.6 293=86, 1737/1738=34, 1019/1026=26, 294/296=23...(13) H VAL 77 - H ARG 378 far 0 100 0 - 6.5-10.0 Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.50 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.7-4.5 306=98, 294/295=86, 3.5/2714=52, 3.0/300=51...(11) H GLU 76 - H ARG 378 far 2 100 3 - 5.0-12.0 Violated in 2 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 3.3-4.2 4.6=100 H SER 79 - H ARG 378 far 0 98 0 - 7.6-15.2 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.6-2.9 2.9=100 HA ARG 78 - H ARG 378 far 0 97 0 - 8.2-14.6 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 5.15 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.95: HA GLU 76 + H ARG 78 OK 95 95 100 100 3.8-5.2 3.6/295=93, 3.0/296=79, 3.9/1023=54, 5.7/1738=51...(9) HA GLU 76 - H ARG 378 lone 3 95 23 12 5.3-11.7 1736/1738=11 Violated in 1 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 5.50 A increased from 4.92 A): 1 out of 6 assignments used, quality = 0.86: HD2 PRO 75 + H ARG 78 OK 86 100 88 99 5.3-6.2 304/295=72, 3.6/2714=69, 310/296=63, 1735/1738=40...(8) HB3 SER 79 - H ARG 78 far 17 100 18 - 5.3-6.9 HD2 PRO 75 - H ARG 378 far 5 100 5 - 5.5-14.6 HA GLN 71 - H ARG 78 far 0 90 0 - 7.0-11.1 HA GLN 71 - H ARG 378 far 0 90 0 - 7.0-16.2 HB3 SER 79 - H ARG 378 far 0 100 0 - 9.1-16.1 Violated in 20 structures by 0.29 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.7-2.9 2.9=100 HA VAL 77 - H VAL 377 far 0 95 0 - 5.5-10.1 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 3.1-3.6 3.6=100 HA GLU 76 - H VAL 377 far 5 99 5 - 4.1-10.0 HA3 GLY 39 - H VAL 77 far 0 73 0 - 10.0-16.3 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.44 A increased from 5.12 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 75 + H VAL 77 OK 99 100 100 99 4.1-5.7 310/294=76, 301/295=69, 1735/1737=44, 2.2/3286=41...(8) HD2 PRO 75 - H VAL 377 far 12 100 13 - 5.7-13.3 HA GLN 71 - H VAL 77 far 5 90 5 - 5.5-10.0 HA GLN 71 - H VAL 377 far 0 90 0 - 6.3-14.8 HB3 SER 79 - H VAL 77 far 0 100 0 - 7.1-8.9 HB3 SER 79 - H VAL 377 far 0 100 0 - 7.1-15.9 Violated in 1 structures by 0.01 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.50 A increased from 5.24 A): 1 out of 2 assignments used, quality = 0.92: H ARG 74 + H GLU 76 OK 92 100 93 100 3.0-6.1 292=100, 2706/310=66, 4.8/311=65, 3.9/1012=47...(12) H ARG 74 - H GLU 376 far 5 100 5 - 4.7-13.3 Violated in 16 structures by 0.40 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.53 A increased from 4.26 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.7-4.5 296=100, 295/294=87, 2714/3.5=56, 300/3.0=52...(11) H ARG 78 - H GLU 376 far 5 100 5 - 5.0-12.0 H LEU 84 - H GLU 76 far 0 87 0 - 6.1-9.4 H LEU 84 - H GLU 376 far 0 87 0 - 6.5-13.8 Violated in 0 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.3-2.8 294=100, 295/296=39, 1017/3.1=33, 2755/1011=27...(11) H VAL 77 - H GLU 376 far 0 100 0 - 5.4-10.4 Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 3.2-3.6 3.5=100 HA PRO 75 - H GLU 376 far 0 92 0 - 7.6-10.8 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 2.5-2.9 3.0=100 HA GLU 76 - H GLU 376 far 0 100 0 - 6.0-12.0 HA LEU 86 - H GLU 376 far 0 100 0 - 8.0-20.2 HA3 GLY 39 - H GLU 76 far 0 90 0 - 8.7-17.6 HA GLU 67 - H GLU 76 far 0 89 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 75 + H GLU 76 OK 100 100 100 100 2.6-4.0 1.8/311=77, 2.2/2719=65, 5.6=48, 304/294=42...(15) HA GLN 71 - H GLU 76 poor 5 73 33 23 3.4-9.0 313/305=14, 2689/311=6, 2699/4.8=4 HD2 PRO 75 - H GLU 376 far 5 100 5 - 4.3-10.5 HA GLN 71 - H GLU 376 far 2 73 3 - 4.3-14.9 HB3 SER 79 - H GLU 376 far 0 99 0 - 5.4-16.5 HB3 SER 79 - H GLU 76 far 0 99 0 - 7.5-9.6 Violated in 1 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.82: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 2.6-4.1 1.8/310=74, 2.2/2719=66, 5.6=50, 4.8/305=34...(14) QD ARG 74 - H GLU 76 far 17 100 18 - 4.0-6.6 QD ARG 74 - H GLU 376 far 5 100 5 - 3.7-12.5 HD3 PRO 75 - H GLU 376 far 0 83 0 - 5.7-11.6 HD2 ARG 44 - H GLU 376 far 0 92 0 - 7.4-22.7 Violated in 1 structures by 0.02 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 4.40 A increased from 3.52 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 75 + H ARG 74 OK 100 100 100 100 3.1-4.6 2706=100, 1.8/2704=84, 2684/3.9=60, 2707/290=51...(20) HA GLN 71 + H ARG 74 OK 69 90 78 98 4.0-5.1 3.6/291=55, 5.4/314=41, 6.4/290=30, 5.8/993=27...(17) HD2 PRO 75 - H ARG 374 far 5 100 5 - 3.0-15.2 HB3 SER 79 - H ARG 74 far 0 100 0 - 6.9-10.5 HA GLN 71 - H ARG 374 far 0 90 0 - 7.6-14.2 Violated in 0 structures by 0.00 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 1.7-3.7 2610=97, 319/290=41, 2688/2704=40, 3.9/3659=38...(16) HA ARG 70 - H ARG 374 far 0 100 0 - 6.8-12.8 Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.93: H TRP 72 + H LEU 73 OK 93 97 100 96 1.6-2.4 226=46, 229/2646=32, 3.9/2641=30, 291/290=25...(17) H TRP 72 - H LEU 373 far 0 97 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 5.30 A increased from 4.24 A): 1 out of 2 assignments used, quality = 0.63: HD1 TRP 72 + H LEU 73 OK 63 63 100 100 3.1-5.5 3.9/2641=73, 5.9=73, 3.9/2646=72, 5.4/315=63...(12) HD1 TRP 72 - H LEU 373 far 0 63 0 - 8.3-15.5 Violated in 1 structures by 0.01 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 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.96: HA ARG 70 + H LEU 73 OK 96 98 100 98 2.7-3.5 2610/290=64, 2687/2707=39, 2688/2703=34, 5.3/751=31...(13) HA ARG 70 - H LEU 373 far 0 98 0 - 7.2-14.7 Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.97 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + H SER 79 OK 97 97 100 99 3.3-5.0 349=96, 4.3/2934=58, 1648/1034=33, 2903/6.2=30 Violated in 1 structures by 0.00 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 3.3-4.2 4.6=82, 2.9/328=77, 4.1/1035=58, 4.3/1036=41...(14) H ARG 78 - H SER 379 far 0 83 0 - 7.6-15.2 H LEU 73 - H SER 79 far 0 92 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 0 out of 3 assignments used, quality = 0.00: H GLN 82 + H SER 79 far 12 97 13 - 4.2-5.9 H GLU 85 + H SER 79 far 0 96 0 - 6.9-9.2 H GLN 82 + H SER 379 far 0 97 0 - 9.0-19.7 Violated in 20 structures by 1.39 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 3.9-4.6 4.6=100 H LYS 80 - H SER 379 far 0 97 0 - 6.7-18.0 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 + H SER 79 far 0 83 0 - 9.4-11.6 Violated in 20 structures by 5.14 A. Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.70 A increased from 3.49 A): 1 out of 6 assignments used, quality = 0.97: HB3 SER 79 + H SER 79 OK 97 97 100 100 2.1-3.6 3.7=99, 1.8/327=40, 332/4.6=30, 6.4/328=19...(12) HD2 PRO 75 - H SER 79 far 0 95 0 - 6.1-9.3 HD2 PRO 75 - H SER 379 far 0 95 0 - 6.3-17.4 HA GLN 71 - H SER 379 far 0 99 0 - 8.2-18.9 HA GLN 71 - H SER 79 far 0 99 0 - 8.9-13.5 HB3 SER 79 - H SER 379 far 0 97 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 2.1-3.6 3.7=78, 1.8/326=64, 6.4/328=15, 331/4.6=14...(11) HA VAL 77 - H SER 79 far 0 89 0 - 6.3-7.0 HA VAL 77 - H SER 379 far 0 89 0 - 6.6-14.5 HA SER 79 - H SER 379 far 0 100 0 - 7.7-18.9 HB2 SER 79 - H SER 379 far 0 100 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.44 A increased from 3.24 A): 1 out of 2 assignments used, quality = 0.68: HA ARG 78 + H SER 79 OK 68 68 100 99 2.8-3.4 3.6=90, 3.0/1035=51, 2.9/321=40, 3.8/2830=30...(10) HA ARG 78 - H SER 379 far 0 68 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 1.9-3.1 334=100, 1048/4.0=64, 1049/4.0=62, 1047/1041=47...(16) H GLU 81 - H LYS 380 far 0 100 0 - 9.4-18.6 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 2.1-3.6 3.7=78, 1.8/326=64, 6.4/328=15, 331/4.6=14...(11) HA VAL 77 - H SER 79 far 0 89 0 - 6.3-7.0 HA VAL 77 - H SER 379 far 0 89 0 - 6.6-14.5 HA SER 79 - H SER 379 far 0 100 0 - 7.7-18.9 HB2 SER 79 - H SER 379 far 0 100 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-2.4 3.6=100 HB2 SER 79 + H LYS 80 OK 97 100 100 97 1.7-4.5 4.5=71, 1.8/332=67, 327/4.6=23, 344/334=22...(11) HA VAL 77 - H LYS 380 far 0 89 0 - 6.4-15.7 HA VAL 77 - H LYS 80 far 0 89 0 - 7.3-9.5 HB2 SER 79 - H LYS 380 far 0 100 0 - 7.9-19.9 HA SER 79 - H LYS 380 far 0 100 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.0-3.9 4.5=89, 326/4.6=50, 1.8/331=42, 2846/334=38...(6) HD2 PRO 75 - H LYS 80 far 12 100 13 - 4.4-8.2 HA GLN 71 - H LYS 380 far 0 90 0 - 5.6-19.1 HA GLN 71 - H LYS 80 far 0 90 0 - 7.7-14.2 HB3 SER 79 - H LYS 380 far 0 100 0 - 8.0-18.4 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.7-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.2-8.4 HA LEU 84 - H LYS 380 far 0 78 0 - 8.3-14.5 HA ARG 66 - H LYS 80 far 0 92 0 - 8.8-14.3 HA LYS 80 - H LYS 380 far 0 100 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + H GLU 81 OK 100 100 100 100 1.9-3.1 329=69, 4.0/1048=52, 4.0/1049=50, 1041/1047=36...(16) H LYS 80 - H GLU 381 far 0 100 0 - 9.4-18.6 Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 100 1.9-2.8 339=82, 347/350=31, 1062/4.0=30, 4.6/2921=30...(21) HE21 GLN 71 - H GLU 381 far 0 100 0 - 4.5-21.1 H GLU 85 - H GLU 81 far 0 96 0 - 4.7-6.3 H GLN 82 - H GLU 381 far 0 97 0 - 7.5-19.1 H GLU 85 - H GLU 381 far 0 96 0 - 7.7-17.3 HE21 GLN 71 - H GLU 81 far 0 100 0 - 9.3-18.2 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 5.01 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 3.7-4.9 350=94, 347/335=83, 2918/3.0=66, 2903/3.6=63...(15) H MET 83 - H GLU 381 far 0 95 0 - 6.0-17.4 Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.50 A increased from 5.06 A): 1 out of 4 assignments used, quality = 0.90: H LEU 84 + H GLU 81 OK 90 97 93 100 4.6-5.4 2917/3.0=78, 353/336=71, 3025/1046=62, 2904/3.6=47...(9) H ARG 78 - H GLU 81 far 0 97 0 - 7.0-8.5 H LEU 84 - H GLU 381 far 0 97 0 - 7.4-16.0 H ARG 78 - H GLU 381 far 0 97 0 - 8.3-16.2 Violated in 0 structures by 0.00 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: H MET 83 + H GLN 82 OK 99 99 100 100 1.8-2.5 347=96, 4.3/1056=36, 350/335=31, 2918/3.6=28...(15) H MET 83 - H GLN 382 far 0 99 0 - 7.9-18.0 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 1.9-2.8 335=93, 4.0/1062=34, 2921/4.6=33, 350/347=33...(21) H GLU 81 - H GLN 382 far 0 97 0 - 7.5-19.1 Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 + H GLN 82 far 12 93 13 - 4.2-5.9 H SER 79 + H GLN 382 far 0 93 0 - 9.0-19.7 Violated in 20 structures by 1.48 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 3.0=100 HA GLN 82 - H GLN 382 far 0 96 0 - 7.6-20.6 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 5 assignments used, quality = 0.95: HA SER 79 + H GLN 82 OK 80 100 95 84 4.0-4.7 344/335=36, 4.8/2905=26, 6.5/1060=26, 2877/1054=24...(8) HB2 SER 79 + H GLN 82 OK 75 100 100 75 2.1-4.2 344/335=29, 7.3/1060=21, 6.2/2905=19, 3034/5.0=17...(8) HA VAL 77 - H GLN 82 far 0 89 0 - 9.3-11.6 HA VAL 77 - H GLN 382 far 0 89 0 - 9.5-16.9 HB2 SER 79 - H GLN 382 far 0 100 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.48: HA SER 79 + H GLU 81 OK 31 100 33 95 3.6-5.1 3.6/334=47, 3.0/2846=33, 342/335=21, 6.5/1048=20...(14) HB2 SER 79 + H GLU 81 OK 25 100 28 90 2.1-6.0 4.5/334=37, 1.8/2846=36, 342/335=20, 7.3/1048=15...(13) HB2 SER 79 - H GLU 381 far 0 100 0 - 7.2-20.9 HA VAL 77 - H GLU 381 far 0 89 0 - 7.6-17.4 HA SER 79 - H GLU 381 far 0 100 0 - 9.1-19.6 HA VAL 77 - H GLU 81 far 0 89 0 - 10.0-11.8 Violated in 17 structures by 0.38 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 81 - H GLU 381 far 0 100 0 - 9.3-17.6 HD3 PRO 112 - H GLU 81 far 0 68 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.82 A increased from 4.06 A): 2 out of 7 assignments used, quality = 0.95: HB3 SER 79 + H GLU 81 OK 88 89 100 99 3.2-5.0 2846=62, 4.5/334=58, 3.0/344=45, 1.8/344=43...(10) HA GLN 82 + H GLU 81 OK 62 65 95 100 4.3-5.4 3.0/335=89, 3.6/350=60, 6.3=45, 6.0/2921=41...(11) HD2 PRO 75 - H GLU 81 far 4 83 5 - 4.7-9.3 HA GLN 71 - H GLU 381 far 0 100 0 - 5.4-19.8 HA GLN 82 - H GLU 381 far 0 65 0 - 5.6-20.0 HB3 SER 79 - H GLU 381 far 0 89 0 - 6.9-19.3 HA GLN 71 - H GLU 81 far 0 100 0 - 7.7-15.2 Violated in 0 structures by 0.00 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 5 assignments used, quality = 0.93: H GLN 82 + H MET 83 OK 93 97 100 96 1.8-2.5 338=74, 1056/4.3=29, 335/350=26, 3.6/2918=21...(14) H GLU 85 - H MET 83 poor 19 96 20 - 3.4-4.5 HE21 GLN 71 - H MET 383 far 0 100 0 - 7.1-21.5 H GLN 82 - H MET 383 far 0 97 0 - 7.9-18.0 H GLU 85 - H MET 383 far 0 96 0 - 7.9-16.7 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 100 2.0-3.0 353=85, 1078/3.8=39, 3025/1074=34, 2985/3.8=28...(16) H ARG 78 - H MET 83 far 0 68 0 - 5.4-7.2 H LEU 84 - H MET 383 far 0 100 0 - 7.6-15.5 H ARG 78 - H MET 383 far 0 68 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.95 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.97: H SER 79 + H MET 83 OK 97 98 100 99 3.3-5.0 320=94, 1031/4.3=56, 1034/1648=41, 6.2/2903=35 H LEU 89 - H MET 83 far 0 73 0 - 8.4-10.2 H LEU 68 - H MET 383 far 0 85 0 - 9.6-19.2 Violated in 1 structures by 0.00 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.80 A increased from 4.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 3.7-4.9 335/347=84, 336=83, 3.6/2903=57, 3.0/2918=55...(15) H GLU 81 - H MET 383 far 0 100 0 - 6.0-17.4 Violated in 3 structures by 0.01 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.9 3.0=100 HA MET 83 - H MET 383 far 0 99 0 - 6.4-16.3 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.3-3.6 3.6=100 HA GLN 71 - H MET 383 far 0 76 0 - 6.6-18.1 HA GLN 71 - H MET 83 far 0 76 0 - 8.5-13.1 HA GLN 82 - H MET 383 far 0 100 0 - 9.2-19.5 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 2.0-3.0 348=94, 3.8/1078=42, 1074/3025=35, 3.8/2985=32...(16) H MET 83 - H LEU 384 far 0 95 0 - 7.6-15.5 Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 2 out of 6 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.1-3.3 355=90, 1087/3.1=49, 3024/3025=32, 360/361=28...(13) H GLN 82 + H LEU 84 OK 31 68 55 82 2.9-4.5 347/348=38, 3.6/2917=24, 4.6/337=17, 2982/4.9=15...(12) HE21 GLN 71 - H LEU 384 far 0 96 0 - 6.4-18.8 H GLU 85 - H LEU 384 far 0 100 0 - 7.9-15.0 H GLN 82 - H LEU 384 far 0 68 0 - 9.1-16.4 HE21 GLN 71 - H LEU 84 far 0 96 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.98: H LEU 84 + H GLU 85 OK 98 100 100 98 2.1-3.3 354=76, 3.1/1087=52, 3025/3024=34, 353/356=30...(14) H LEU 84 - H GLU 385 far 0 100 0 - 7.9-15.0 H ARG 78 - H GLU 85 far 0 68 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 100 3.4-4.5 353/355=80, 3.6/385=73, 3014/3012=53, 1074/3024=51...(11) H MET 83 - H GLU 385 far 0 95 0 - 7.9-16.7 Violated in 6 structures by 0.07 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H GLU 85 OK 100 100 100 100 3.5-5.3 363/360=87, 3017/3.6=68, 1105/1090=61, 3011/3012=40...(15) H LEU 87 - H GLU 385 far 17 100 18 - 4.6-13.5 Violated in 1 structures by 0.01 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.1-3.0 360=91, 383/3.6=33, 3077/1090=32, 361/355=31...(20) H LEU 86 - H GLU 385 far 0 95 0 - 4.9-15.5 HZ PHE 47 - H GLU 85 far 0 76 0 - 7.0-10.1 HZ PHE 47 - H GLU 385 far 0 76 0 - 7.5-14.7 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 1.9-2.8 363=94, 1105/3077=33, 1108/1096=33, 3084/3.9=28...(19) H LEU 87 - H LEU 386 far 0 100 0 - 6.4-14.5 Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.1-3.0 358=94, 3.6/383=36, 355/361=34, 1090/3077=33...(20) H GLU 85 - H LEU 386 far 0 100 0 - 4.9-15.5 H GLN 82 - H LEU 86 far 0 68 0 - 5.5-7.0 H GLN 82 - H LEU 386 far 0 68 0 - 7.3-17.3 HE21 GLN 71 - H LEU 386 far 0 96 0 - 9.5-21.2 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.1-4.2 355/360=75, 3.0/383=69, 3.6/382=60, 3025/3023=48...(11) H LEU 84 - H LEU 386 far 0 100 0 - 6.4-15.2 H ARG 78 - H LEU 86 far 0 85 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.97 A increased from 4.41 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.3-4.9 369/359=85, 372/3.6=60, 3.6/377=54, 370=53...(21) H VAL 88 - H LEU 386 far 0 100 0 - 7.0-14.5 Violated in 5 structures by 0.05 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 1.9-2.8 359=100, 3077/1105=35, 1096/1108=34, 3.9/3084=29...(20) HZ PHE 47 - H LEU 87 far 2 92 3 - 3.6-7.0 H LEU 86 - H LEU 387 far 0 100 0 - 6.4-14.5 HZ PHE 47 - H LEU 387 far 0 92 0 - 7.5-13.2 HD1 TRP 72 - H LEU 87 far 0 87 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.95: H VAL 88 + H LEU 87 OK 95 96 100 100 2.3-3.1 369=88, 4.2/1110=38, 1119/4.0=33, 362/359=28...(22) H VAL 88 - H LEU 387 far 0 96 0 - 5.2-12.7 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 2.3-3.5 401=98, 4.1/1121=45, 3166/4.0=38, 3159/3.9=34...(18) H LEU 68 - H VAL 88 far 0 100 0 - 6.9-9.0 H LEU 89 - H VAL 388 far 0 99 0 - 6.9-12.3 H LEU 68 - H VAL 388 far 0 100 0 - 7.5-14.8 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.92 A increased from 4.63 A): 1 out of 5 assignments used, quality = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 100 3.7-4.9 365/369=79, 3088/3.6=56, 4.1/1107=54, 6.4/1110=41...(10) H LEU 89 - H LEU 387 far 2 99 3 - 5.5-13.0 H LEU 68 - H LEU 387 far 0 100 0 - 8.6-16.9 H LEU 68 - H LEU 87 far 0 100 0 - 8.6-11.2 H SER 79 - H LEU 87 far 0 71 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 2.7-4.3 405=100, 404/401=78, 407/3.6=65, 3092/5.0=45...(14) H GLU 90 - H VAL 388 far 0 100 0 - 6.2-14.7 H ALA 63 - H VAL 388 far 0 90 0 - 6.8-16.3 H ALA 63 - H VAL 88 far 0 90 0 - 8.5-11.0 Violated in 2 structures by 0.01 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 5.23 A increased from 4.92 A): 2 out of 4 assignments used, quality = 0.92: H GLN 91 + H VAL 88 OK 83 85 100 98 3.0-5.1 4.6/405=58, 3155/3.0=53, 1150/321=42, 1159/4.0=40...(12) H GLU 85 + H VAL 88 OK 52 65 80 99 4.8-5.8 3.0/372=72, 3.6/3020=61, 4.5/362=56, 4.0/3015=42...(11) H GLN 91 - H VAL 388 far 0 85 0 - 6.4-14.4 H GLU 85 - H VAL 388 far 0 65 0 - 7.0-13.5 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 2 assignments used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.3-3.1 364=96, 1110/4.2=40, 4.0/1119=36, 359/362=31...(22) H LEU 87 - H VAL 388 far 0 100 0 - 5.2-12.7 Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.95 A increased from 4.40 A): 2 out of 5 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.3-4.9 362=98, 359/369=85, 3.6/372=59, 377/3.6=53...(22) HZ PHE 47 + H VAL 88 OK 87 92 95 100 2.5-5.1 321=84, 3153/3.0=80, 4203/4.0=72, 294/4.0=67...(14) HZ PHE 47 - H VAL 388 far 0 92 0 - 6.4-13.1 H LEU 86 - H VAL 388 far 0 100 0 - 7.0-14.5 HD1 TRP 72 - H VAL 88 far 0 87 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.2-3.6 3.6=100 HA LEU 87 + H VAL 388 OK 21 100 43 48 3.6-12.3 847/3093=18, 348/3098=14, 349/5.1=11, 3.0/3104=6...(6) Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 5.04 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.4-4.9 3045=97, 3151/1121=77, 3032/4.0=73, 3.6/362=62...(16) HA GLU 90 - H VAL 88 far 3 65 5 - 5.5-7.1 HA GLU 90 - H VAL 388 far 2 65 3 - 5.5-17.3 HA GLU 85 - H VAL 388 far 0 98 0 - 6.5-13.2 HA LEU 68 - H VAL 88 far 0 100 0 - 8.0-10.7 HA LEU 68 - H VAL 388 far 0 100 0 - 9.9-16.2 Violated in 6 structures by 0.06 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.5-2.9 3.0=100 HA VAL 88 - H VAL 388 far 0 99 0 - 6.7-11.4 HA LEU 93 - H VAL 88 far 0 60 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.7-2.9 2.9=100 HA LEU 87 - H LEU 387 far 0 100 0 - 5.2-12.3 Violated in 0 structures by 0.00 A. Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.1-3.6 3.6=100 HA GLU 67 - H LEU 387 far 0 71 0 - 5.9-17.7 HA LEU 86 - H LEU 387 far 0 100 0 - 5.9-15.8 HA GLU 67 - H LEU 87 far 0 71 0 - 8.9-11.3 HA GLU 76 - H LEU 387 far 0 99 0 - 9.6-18.4 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 0 out of 3 assignments used, quality = 0.00: HA VAL 88 + H LEU 87 far 0 92 0 - 4.9-5.6 HA VAL 88 + H LEU 387 far 0 92 0 - 6.0-12.3 HA2 GLY 94 + H LEU 387 far 0 68 0 - 9.2-19.2 Violated in 20 structures by 1.26 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.45 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.5-5.3 2.9/359=98, 3.6/362=71, 6.2=67, 6.1/1096=54...(14) HA LEU 87 - H LEU 386 far 2 99 3 - 5.9-13.7 HA GLU 41 - H LEU 86 far 0 76 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 86 - H LEU 386 far 0 100 0 - 5.7-17.6 HA GLU 67 - H LEU 386 far 0 89 0 - 6.2-18.7 HA GLU 67 - H LEU 86 far 0 89 0 - 8.5-13.0 HA GLU 76 - H LEU 386 far 0 100 0 - 8.7-18.8 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.2-3.5 3.6=100 HA GLU 85 - H LEU 386 far 0 93 0 - 5.1-15.8 HA ALA 63 - H LEU 386 far 0 93 0 - 7.5-19.8 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 8 assignments used, quality = 0.55: HA GLN 82 + H LEU 86 OK 55 100 60 91 4.2-5.8 385/360=61, 4.7/382=49, 6.7/361=29, 8.2/383=19...(6) HA GLN 91 - H LEU 386 far 0 93 0 - 6.2-18.0 HA LEU 89 - H LEU 86 far 0 83 0 - 6.8-7.8 HA GLN 91 - H LEU 86 far 0 93 0 - 7.3-11.1 HA GLN 82 - H LEU 386 far 0 100 0 - 7.5-18.5 HA PRO 112 - H LEU 86 far 0 73 0 - 8.5-11.9 HA LEU 89 - H LEU 386 far 0 83 0 - 9.5-16.8 HA PRO 112 - H LEU 386 far 0 73 0 - 9.6-18.4 Violated in 17 structures by 0.43 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 4.46 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.99: HA MET 83 + H LEU 86 OK 99 99 100 100 3.0-4.5 3062/3080=61, 2975/1098=56, 3.6/361=54, 2973/1101=47...(12) HA MET 83 - H LEU 386 far 0 99 0 - 7.8-17.2 Violated in 4 structures by 0.02 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 12 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.2-4.0 3.6/360=68, 3.0/361=59, 3016=56, 2.5/3009=47...(20) HA ARG 66 - H LEU 86 far 0 78 0 - 5.5-9.1 HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.8-8.5 HA LEU 84 - H LEU 386 far 0 92 0 - 6.2-13.1 HA LYS 80 - H LEU 86 far 0 96 0 - 6.3-9.4 HA ARG 66 - H LEU 386 far 0 78 0 - 6.4-14.3 HA LYS 80 - H LEU 386 far 0 96 0 - 6.7-14.8 HD3 PRO 112 - H LEU 386 far 0 63 0 - 7.5-17.6 HA GLU 113 - H LEU 386 far 0 83 0 - 8.7-18.9 HA LEU 62 - H LEU 86 far 0 100 0 - 8.9-12.4 HA LEU 62 - H LEU 386 far 0 100 0 - 9.6-16.2 HA2 GLY 94 - H LEU 386 far 0 81 0 - 9.6-20.1 Violated in 0 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.5-2.9 3.0=100 HA ALA 63 - H GLU 385 far 0 78 0 - 7.5-18.0 HA LEU 68 - H GLU 385 far 0 96 0 - 7.7-18.1 HA GLU 85 - H GLU 385 far 0 99 0 - 7.7-15.7 HA ALA 63 - H GLU 85 far 0 78 0 - 8.6-14.0 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 8 assignments used, quality = 0.31: HA GLN 82 + H GLU 85 OK 31 96 40 82 3.7-5.0 3.6/356=37, 381/360=31, 2930=28, 6.7/355=17...(7) HA GLN 91 - H GLU 385 far 0 60 0 - 5.9-17.4 HA LEU 89 - H GLU 85 far 0 100 0 - 6.7-8.8 HA GLN 82 - H GLU 385 far 0 96 0 - 7.9-18.7 HA LEU 65 - H GLU 85 far 0 76 0 - 8.8-13.7 HA GLN 91 - H GLU 85 far 0 60 0 - 9.5-12.8 HA LEU 89 - H GLU 385 far 0 100 0 - 9.5-16.3 HA LEU 65 - H GLU 385 far 0 76 0 - 10.0-16.3 Violated in 20 structures by 0.80 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 3.6=100 HA ARG 66 - H GLU 85 far 6 78 8 - 4.1-9.4 HA LYS 80 - H GLU 85 far 0 96 0 - 4.7-7.7 HD3 PRO 112 - H GLU 85 far 0 63 0 - 6.1-9.2 HA LEU 84 - H GLU 385 far 0 92 0 - 6.7-12.5 HA ARG 66 - H GLU 385 far 0 78 0 - 8.0-12.9 HA LEU 62 - H GLU 85 far 0 100 0 - 8.5-12.8 HA LYS 80 - H GLU 385 far 0 96 0 - 8.7-15.3 HA GLU 113 - H GLU 385 far 0 83 0 - 9.3-18.7 HD3 PRO 112 - H GLU 385 far 0 63 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 7 assignments used, quality = 0.96: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.5-2.9 3.0=100 HA LYS 80 + H LEU 84 OK 53 96 63 89 2.5-5.6 2861/3025=32, 2903/353=26, 3.6/337=20, 2904=19...(13) HA ARG 66 - H LEU 84 far 0 78 0 - 5.0-9.1 HA LEU 84 - H LEU 384 far 0 92 0 - 7.1-11.9 HA LYS 80 - H LEU 384 far 0 96 0 - 7.2-13.7 HA ARG 66 - H LEU 384 far 0 78 0 - 8.0-12.8 HD3 PRO 112 - H LEU 84 far 0 63 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 5.50 A increased from 4.95 A): 1 out of 5 assignments used, quality = 0.94: H GLN 64 + HE22 GLN 64 OK 94 99 95 100 3.8-5.9 188/1.7=94, 907/3.5=92, 908/3.5=91, 909/4.6=79...(14) H LEU 62 - HE22 GLN 64 far 2 100 3 - 5.5-8.0 H LEU 62 - HE22 GLN 364 far 0 100 0 - 7.7-14.5 H LEU 93 - HE22 GLN 364 far 0 97 0 - 8.2-21.8 H GLN 64 - HE22 GLN 364 far 0 99 0 - 10.0-16.3 Violated in 9 structures by 0.15 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 4.08 A increased from 3.44 A): 1 out of 9 assignments used, quality = 0.92: HA GLU 60 + H ALA 63 OK 92 97 98 98 3.2-4.0 2225/900=76, 3.6/178=64, ~2234=29, ~863=23...(9) HA GLU 60 - H ALA 363 far 0 97 0 - 5.3-12.4 HA ALA 117 - H ALA 63 far 0 99 0 - 7.0-14.0 HA GLU 67 - H ALA 63 far 0 78 0 - 8.4-10.7 HA2 GLY 57 - H ALA 63 far 0 68 0 - 8.5-9.7 HA THR 56 - H ALA 63 far 0 85 0 - 8.7-10.9 HA2 GLY 57 - H ALA 363 far 0 68 0 - 9.5-13.9 HA GLU 53 - H ALA 363 far 0 100 0 - 9.6-19.8 HA ALA 117 - H ALA 363 far 0 99 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 11 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H ALA 63 far 0 87 0 - 4.5-5.5 HA TYR 52 - H ALA 363 far 0 100 0 - 6.7-17.0 HA ALA 63 - H ALA 363 far 0 100 0 - 6.8-12.6 HA TYR 52 - H ALA 63 far 0 100 0 - 7.1-9.9 HA GLU 114 - H ALA 63 far 0 92 0 - 7.2-14.6 HA GLU 85 - H ALA 363 far 0 60 0 - 8.0-16.7 HA GLU 85 - H ALA 63 far 0 60 0 - 8.2-12.9 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.8-10.4 HA GLU 114 - H ALA 363 far 0 92 0 - 8.9-16.0 HA GLN 64 - H ALA 363 far 0 87 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 2 out of 14 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.1-3.5 3.6=100 HA GLU 113 + H ALA 63 OK 21 83 38 68 3.1-11.0 3837/5.1=28, 3.9/896=22, 4156/5.1=19, 1696/2.9=10...(7) HA2 GLY 94 - H ALA 363 far 12 81 15 - 3.7-19.1 HA GLU 113 - H ALA 363 far 2 83 3 - 4.4-12.2 HA LEU 62 - H ALA 363 far 0 100 0 - 4.9-12.4 HA3 GLY 94 - H ALA 363 far 0 97 0 - 5.4-20.2 HA LEU 93 - H ALA 363 far 0 68 0 - 6.2-17.2 HD3 PRO 112 - H ALA 363 far 0 63 0 - 6.4-15.3 HA ARG 66 - H ALA 63 far 0 78 0 - 6.5-8.5 HA ARG 66 - H ALA 363 far 0 78 0 - 7.9-13.9 HD3 PRO 112 - H ALA 63 far 0 63 0 - 8.2-11.7 HA LEU 93 - H ALA 63 far 0 68 0 - 8.9-11.5 HA2 GLY 94 - H ALA 63 far 0 81 0 - 9.2-13.1 HA LEU 45 - H ALA 363 far 0 92 0 - 9.8-24.6 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 3 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 8.4-10.4 HA THR 56 + H GLN 64 far 0 96 0 - 9.5-11.2 HA ALA 117 + H GLN 64 far 0 73 0 - 9.5-16.4 Violated in 20 structures by 4.85 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 10 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.6-2.9 3.0=100 HA ALA 63 + H GLN 64 OK 71 73 100 97 3.0-3.6 3.6=66, 2.1/1697=61, 3.0/180=48, 2319/208=13...(12) HA PHE 50 - H GLN 364 far 0 90 0 - 5.3-19.4 HA PHE 50 - H GLN 64 far 0 90 0 - 5.8-9.9 HD2 PRO 112 - H GLN 364 far 0 99 0 - 6.3-16.5 HA ALA 63 - H GLN 364 far 0 73 0 - 6.7-13.8 HA TYR 52 - H GLN 64 far 0 73 0 - 6.8-10.1 HA TYR 52 - H GLN 364 far 0 73 0 - 7.9-17.0 HD2 PRO 112 - H GLN 64 far 0 99 0 - 8.3-13.2 HA GLN 64 - H GLN 364 far 0 100 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 5.50 A increased from 4.93 A): 1 out of 4 assignments used, quality = 0.75: HA GLN 64 + HE22 GLN 64 OK 75 95 80 99 4.8-6.2 5.5=99 HA PHE 50 - HE22 GLN 364 lone 1 99 40 2 3.4-22.0 HA PHE 50 - HE22 GLN 64 far 0 99 0 - 6.4-10.7 HD2 PRO 112 - HE22 GLN 364 far 0 100 0 - 8.7-21.1 Violated in 10 structures by 0.17 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 2 out of 8 assignments used, quality = 0.99: HA GLN 64 + HE21 GLN 64 OK 99 100 100 99 4.7-5.6 5.5=99 HA ALA 63 + HE21 GLN 64 OK 22 73 30 100 5.1-7.3 2.1/917=91, 3.6/188=78, ~926=62, 6.8/912=47...(8) HA TYR 52 - HE21 GLN 364 far 7 73 10 - 4.4-17.3 HA PHE 50 - HE21 GLN 64 far 5 90 5 - 5.4-10.3 HA PHE 50 - HE21 GLN 364 lone 1 90 40 2 4.4-20.9 HA TYR 52 - HE21 GLN 64 lone 0 73 30 1 4.1-8.8 HD2 PRO 112 - HE21 GLN 364 far 0 99 0 - 7.5-19.4 HA ALA 63 - HE21 GLN 364 far 0 73 0 - 8.6-15.7 Violated in 0 structures by 0.00 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 98 1.9-2.6 3.4/677=43, 4.6=38, 1961/4.3=29, 662/675=29...(20) H LEU 87 - H PHE 47 far 0 87 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.87: H GLU 60 + H GLY 57 OK 87 98 90 99 4.3-6.4 1776/827=74, 2239/824=54, 859/4.8=47, 6.6/399=43...(7) H GLU 60 - H GLY 357 far 0 98 0 - 6.8-12.8 Violated in 14 structures by 0.25 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.28: HE22 GLN 59 + H GLY 57 OK 28 96 35 84 4.2-10.8 6.6/398=26, 866/4.8=23, 167/7.6=21, ~845=20...(12) HE22 GLN 59 - H GLY 357 far 2 96 3 - 5.2-14.2 QD PHE 92 - H GLY 357 far 0 90 0 - 6.3-14.8 HZ PHE 92 - H GLY 357 far 0 97 0 - 7.3-15.0 HZ PHE 92 - H GLY 57 far 0 97 0 - 7.5-10.8 QD PHE 92 - H GLY 57 far 0 90 0 - 7.8-10.6 Violated in 18 structures by 3.86 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + H GLY 57 OK 93 96 98 100 2.3-5.5 2183/821=74, 1769/827=60, 48/4.8=54, 46/5.8=47...(16) QE TYR 52 - H GLY 357 far 10 96 10 - 2.8-12.2 Violated in 2 structures by 0.04 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 2.3-3.5 365=95, 1121/4.1=44, 2768/4.1=37, 3160/4.5=33...(18) H VAL 88 - H LEU 389 far 0 100 0 - 6.9-12.3 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 7 assignments used, quality = 0.37: QE PHE 47 + H GLU 90 OK 37 99 40 93 3.5-6.6 98/403=48, 425/406=32, 95/6.5=31, 316/6.9=26...(10) HH2 TRP 72 - H GLU 90 far 8 76 10 - 4.1-8.3 QE PHE 47 - H GLU 390 far 0 99 0 - 5.6-12.8 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 6.3-10.4 H GLU 67 - H GLU 390 far 0 95 0 - 7.0-17.8 H GLU 67 - H GLU 90 far 0 95 0 - 9.4-10.9 HH2 TRP 72 - H GLU 390 far 0 76 0 - 9.9-15.6 Violated in 10 structures by 0.53 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.93: H GLN 91 + H GLU 90 OK 93 98 100 94 1.8-2.7 1157/3.3=54, 4.6=51, 413/406=31, 3155/6.5=16...(13) H GLN 91 - H GLU 390 far 0 98 0 - 7.3-16.3 H ALA 115 - H GLU 390 far 0 83 0 - 8.4-18.9 H ALA 115 - H GLU 90 far 0 83 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 7 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.5-3.1 412=94, 3.9/1144=41, 1131/1146=38, 401/405=33...(15) H LEU 89 - H GLU 390 far 0 100 0 - 5.1-14.4 H ALA 116 - H GLU 390 far 0 100 0 - 7.7-18.1 H LEU 68 - H GLU 390 far 0 100 0 - 8.6-18.0 H GLN 59 - H GLU 390 far 0 85 0 - 8.6-18.8 H ALA 116 - H GLU 90 far 0 100 0 - 9.1-11.6 H LEU 68 - H GLU 90 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 2.7-4.3 367=91, 401/404=74, 3.6/407=61, 5.0/3092=42...(15) H VAL 88 - H GLU 390 far 0 100 0 - 6.2-14.7 Violated in 3 structures by 0.02 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 100 3.2-4.8 413/403=78, 2935/3.6=60, 1164/1143=47, 425/402=42...(13) H PHE 92 - H GLU 390 far 2 95 3 - 5.6-15.1 Violated in 0 structures by 0.00 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.59 A increased from 4.32 A): 1 out of 3 assignments used, quality = 0.93: HA LEU 87 + H GLU 90 OK 93 100 95 98 3.5-5.3 847/3092=56, 3.6/405=56, 3204/1143=53, 5.4/408=37...(9) HA LEU 87 - H GLU 390 far 0 100 0 - 6.6-14.7 HA ALA 95 - H GLU 390 far 0 100 0 - 9.0-15.5 Violated in 3 structures by 0.04 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.95 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.88: HA LEU 86 + H GLU 90 OK 88 96 93 99 2.7-5.5 3087=61, 1886/1146=55, 3088/404=52, 1888/1144=47...(8) HA LEU 86 - H GLU 390 far 0 96 0 - 7.4-17.9 Violated in 1 structures by 0.03 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.9 2.9=100 HA GLU 85 - H GLU 90 far 6 81 8 - 3.2-6.7 HA GLU 85 - H GLU 390 far 0 81 0 - 4.9-15.7 HA GLU 90 - H GLU 390 far 0 92 0 - 6.1-19.3 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 1 out of 11 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.1-3.5 3.6=100 HA GLN 91 - H GLU 90 far 8 65 13 - 4.5-5.3 HA GLN 91 - H GLU 390 far 0 65 0 - 5.3-17.6 HA LEU 89 - H GLU 390 far 0 99 0 - 5.4-15.7 HA GLN 59 - H GLU 390 far 0 95 0 - 6.1-17.6 HA LEU 65 - H GLU 390 far 0 71 0 - 7.2-16.1 HA LEU 65 - H GLU 90 far 0 71 0 - 7.3-9.9 HA GLN 82 - H GLU 90 far 0 97 0 - 8.2-11.7 HA ALA 116 - H GLU 390 far 0 87 0 - 8.3-18.3 HA GLN 82 - H GLU 390 far 0 97 0 - 8.8-19.4 HA GLN 59 - H GLU 90 far 0 95 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 0 out of 17 assignments used, quality = 0.00: HD3 PRO 112 - H GLU 90 poor 18 65 35 80 3.8-7.0 470/404=36, 3753/4.8=33, 3758/4.6=33, 3754/1146=25 HA LEU 62 - H GLU 390 poor 11 100 25 44 4.3-14.5 2292=12, 779/2311=11, 4.3/2299=9, 3.9/2303=9...(7) HA ARG 66 - H GLU 390 far 6 81 8 - 5.1-14.6 HD3 PRO 112 - H GLU 390 far 3 65 5 - 5.1-16.4 HA LEU 62 - H GLU 90 far 0 100 0 - 5.9-8.9 HA GLU 113 - H GLU 390 far 0 85 0 - 5.9-18.2 HA2 GLY 94 - H GLU 390 far 0 78 0 - 6.3-19.0 HA LEU 84 - H GLU 90 far 0 90 0 - 6.4-8.2 HA ARG 66 - H GLU 90 far 0 81 0 - 6.7-8.2 HA LEU 93 - H GLU 90 far 0 65 0 - 7.1-9.4 HA2 GLY 94 - H GLU 90 far 0 78 0 - 7.5-9.8 HA3 GLY 94 - H GLU 390 far 0 98 0 - 7.7-20.0 HA LEU 84 - H GLU 390 far 0 90 0 - 7.9-14.3 HA3 GLY 94 - H GLU 90 far 0 98 0 - 8.4-10.8 HA LEU 45 - H GLU 90 far 0 90 0 - 9.0-15.4 HA GLU 113 - H GLU 90 far 0 85 0 - 9.4-11.7 HA LEU 93 - H GLU 390 far 0 65 0 - 9.9-19.2 Violated in 4 structures by 0.06 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 9 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.5-3.1 404=97, 1144/3.9=41, 1146/1131=38, 405/401=33...(15) H ALA 117 - H GLN 401 far 0 87 0 - 4.3-19.4 H GLU 90 - H LEU 389 far 0 97 0 - 5.1-14.4 H ALA 63 - H LEU 389 far 0 60 0 - 6.2-15.5 H GLY 94 - H LEU 389 far 0 87 0 - 6.4-15.8 H ALA 63 - H LEU 89 far 0 60 0 - 7.5-10.5 H GLY 94 - H LEU 89 far 0 87 0 - 7.9-9.9 H GLY 94 - H GLN 101 far 0 70 0 - 8.7-11.2 H GLY 94 - H GLN 401 far 0 70 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + H GLN 91 OK 98 99 100 99 2.0-3.0 420=85, 4.0/1158=31, 427/3.0=28, 406/403=27...(15) H PHE 92 - H GLN 391 far 0 99 0 - 5.0-14.5 Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 5.23 A increased from 4.65 A): 1 out of 10 assignments used, quality = 0.90: HA ARG 48 + HE21 GLN 91 OK 90 97 98 96 2.5-5.4 1996=81, 1995/1.7=74, 5.3/416=10, ~1162=10 HA ARG 66 - HE21 GLN 391 far 13 76 18 - 2.9-16.7 HD3 PRO 112 - HE21 GLN 91 far 2 89 3 - 5.3-15.6 HD3 PRO 112 - HE21 GLN 391 far 0 89 0 - 6.8-17.2 HA GLU 113 - HE21 GLN 391 far 0 71 0 - 7.1-18.9 HA ARG 48 - HE21 GLN 391 far 0 97 0 - 7.1-17.8 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 7.5-12.0 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 8.2-13.9 HA GLU 113 - HE21 GLN 91 far 0 71 0 - 9.7-15.7 HA2 GLY 110 - HE21 GLN 91 far 0 100 0 - 9.8-20.2 Violated in 1 structures by 0.01 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 5.29 A increased from 4.98 A): 2 out of 10 assignments used, quality = 0.98: HA GLN 91 + HE21 GLN 91 OK 94 100 95 99 2.4-5.7 5.5=88, 1858/1.7=79, ~1155=36, 427/6.7=22 HA PHE 92 + HE21 GLN 91 OK 59 81 80 92 1.8-7.6 3232/1064=46, 5.4/1859=38, 380/4.0=26, 1405/3.5=26...(8) HA GLN 91 - HE21 GLN 391 far 10 100 10 - 4.0-17.0 HA PHE 92 - HE21 GLN 391 lone 4 81 33 13 4.3-13.2 6.6/3224=6, 6.6/3227=4, 380/4.0=2, 3232/1064=1 HA PRO 112 - HE21 GLN 391 far 2 99 3 - 5.3-15.0 HA GLN 59 - HE21 GLN 391 far 2 90 3 - 5.7-17.2 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 6.0-13.4 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.0-11.5 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 8.4-14.4 HB3 SER 111 - HE21 GLN 91 far 0 78 0 - 9.3-19.2 Violated in 2 structures by 0.02 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 6 assignments used, quality = 0.49: HA ALA 95 + HE21 GLN 91 OK 49 95 53 100 3.0-9.0 2.1/1064=94, ~1719=61, ~446=58, ~1162=50...(6) HA CYS 49 - HE21 GLN 91 poor 15 85 35 50 4.2-7.7 5.3/414=50 HA LEU 87 - HE21 GLN 91 far 7 92 8 - 4.6-10.4 HA ALA 95 - HE21 GLN 391 far 5 95 5 - 5.6-14.5 HA CYS 49 - HE21 GLN 391 far 0 85 0 - 8.9-20.4 HA LEU 87 - HE21 GLN 391 far 0 92 0 - 9.2-15.8 Violated in 4 structures by 0.44 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 91 - HE22 GLN 391 far 2 99 3 - 4.0-13.6 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 7.2-15.9 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 91 - HE21 GLN 391 far 0 99 0 - 4.0-13.6 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.96 A increased from 3.73 A): 1 out of 6 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.3-3.8 421=99, 444/429=59, 438/430=37, 3246/4.0=29...(18) H LEU 62 - H PHE 392 poor 12 81 25 60 2.4-13.9 3.0/428=19, 4.4/2317=14, 3242/3.0=7, 186/4.4=6...(14) H GLN 64 - H PHE 392 far 10 96 10 - 3.5-16.0 H LEU 62 - H PHE 92 far 0 81 0 - 4.9-8.0 H GLN 64 - H PHE 92 far 0 96 0 - 6.5-10.4 H LEU 93 - H PHE 392 far 0 99 0 - 6.7-14.9 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.0-3.0 413=99, 1158/4.0=35, 3.0/427=31, 403/406=29...(17) H GLN 91 - H PHE 392 far 0 100 0 - 5.0-14.5 H ALA 115 - H PHE 392 far 0 65 0 - 7.0-15.7 H ALA 115 - H PHE 92 far 0 65 0 - 7.1-9.9 H VAL 119 - H PHE 392 far 0 89 0 - 9.5-17.9 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.3-3.8 419=85, 429/444=58, 430/438=36, 4.5/440=28...(18) H PHE 92 - H LEU 393 far 0 100 0 - 6.7-14.9 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 7 assignments used, quality = 0.96: H LEU 93 + H GLY 94 OK 96 99 98 100 2.6-3.4 438=93, 765/1178=35, 4.0/1176=31, 766/1179=29...(19) H LEU 62 - H GLY 394 poor 10 81 38 33 1.4-16.0 4.4/4217=19, 177=6, 3305/3.0=3, 4.0/2296=2...(8) H LEU 93 - H GLY 394 far 0 99 0 - 4.6-17.4 H GLN 64 - H GLY 394 far 0 96 0 - 5.5-18.6 H LEU 62 - H GLY 94 far 0 81 0 - 6.8-9.3 H GLN 64 - H GLY 94 far 0 96 0 - 9.1-12.0 HE1 HIS 51 - H GLY 94 far 0 89 0 - 9.5-13.6 Violated in 1 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 1.7-3.1 431=100, 1177/2.9=28, 2.9/450=25, 434/3.0=20...(17) H ALA 61 - H ALA 395 lone 3 97 35 8 2.0-15.5 ~3310=3, 1725/2.9=3, 162/163=2 H ALA 117 - H ALA 395 far 0 85 0 - 4.8-18.5 H GLY 94 - H ALA 395 far 0 100 0 - 5.6-17.0 H ALA 61 - H ALA 95 far 0 97 0 - 6.2-9.6 H ALA 117 - H ALA 95 far 0 85 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 2 out of 8 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.1-4.2 4.5=100 QD PHE 92 + H PHE 392 OK 24 99 38 64 2.5-10.1 129=19, 2308/2317=15, 2760/2769=12, 147/2317=10...(13) HZ PHE 92 - H PHE 392 far 0 87 0 - 5.6-13.0 HE22 GLN 59 - H PHE 392 far 0 100 0 - 6.2-18.6 H PHE 50 - H PHE 92 far 0 92 0 - 6.4-11.1 H LEU 96 - H PHE 92 far 0 71 0 - 6.8-9.9 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.0-7.9 H LEU 96 - H PHE 392 far 0 71 0 - 7.4-15.7 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.75: QE PHE 47 + H PHE 92 OK 75 100 75 100 3.9-7.1 2397/1170=68, 98/4.6=65, 2405/2409=62, 3154/3158=60...(12) H GLU 67 - H PHE 392 far 0 81 0 - 7.2-16.2 QE PHE 47 - H PHE 392 far 0 100 0 - 7.3-12.0 H GLU 67 - H PHE 92 far 0 81 0 - 7.8-11.3 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 9.6-13.0 Violated in 4 structures by 0.16 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.50 A increased from 5.06 A): 1 out of 6 assignments used, quality = 0.75: H ALA 95 + H PHE 92 OK 75 100 75 100 4.8-6.5 449/3.0=88, 431/430=74, 1111/1728=69, 1860/3.6=69...(13) HE21 GLN 59 - H PHE 392 far 2 100 3 - 5.4-17.8 H ALA 95 - H PHE 392 far 0 100 0 - 6.8-14.4 HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.2-11.3 HE21 GLN 59 - H PHE 92 far 0 100 0 - 9.4-14.2 H GLY 57 - H PHE 392 far 0 100 0 - 10.0-20.0 Violated in 3 structures by 0.13 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 10 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 2.8-3.6 3.6=97, 3.0/413=55, 5.9/429=21, 1861/430=19...(15) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.4-2.9 3.0=100 HA GLN 91 - H PHE 392 far 12 98 13 - 3.5-16.2 HA GLN 59 - H PHE 392 far 6 76 8 - 3.6-15.3 HA PRO 112 - H PHE 92 far 2 100 3 - 3.7-7.0 HA PRO 112 - H PHE 392 far 2 100 3 - 4.0-13.2 HA PHE 92 - H PHE 392 far 2 93 3 - 3.9-12.6 HA GLN 59 - H PHE 92 far 0 76 0 - 6.5-10.8 HB3 SER 111 - H PHE 92 far 0 92 0 - 7.5-12.0 HB3 SER 111 - H PHE 392 far 0 92 0 - 8.2-17.4 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 1 out of 9 assignments used, quality = 0.26: HA LEU 62 + H PHE 92 OK 26 73 45 78 3.5-6.6 3.9/2317=28, 1852/4.5=23, 2368/1170=21, 4.9/1166=18...(11) HA LEU 62 - H PHE 392 poor 14 73 35 56 1.5-12.3 3.9/2317=19, 3220/3.6=13, 3.0/419=8, 3.0/1168=7...(12) HA2 GLY 94 - H PHE 92 far 5 100 5 - 4.4-6.6 HA LEU 93 - H PHE 92 far 2 100 3 - 4.9-6.0 HA2 GLY 94 - H PHE 392 far 0 100 0 - 5.1-17.2 HA LEU 93 - H PHE 392 far 0 100 0 - 7.5-16.4 HA LEU 84 - H PHE 92 far 0 99 0 - 8.8-10.9 HA LEU 45 - H PHE 92 far 0 99 0 - 9.3-14.8 HA LEU 84 - H PHE 392 far 0 99 0 - 9.8-14.1 Violated in 14 structures by 0.94 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.80: HB2 PHE 92 + H PHE 92 OK 80 89 100 90 2.1-2.7 4.0=54, 444/421=34, 2.4/129=22, 437/430=14...(12) HD2 ARG 66 - H PHE 392 far 0 100 0 - 4.4-15.6 HB2 PHE 92 - H PHE 392 far 0 89 0 - 4.7-12.8 HD2 ARG 66 - H PHE 92 far 0 100 0 - 5.3-11.2 HB2 CYS 49 - H PHE 92 far 0 100 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 5.03 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.1-5.0 421/438=76, 426/431=57, 3.6/1861=55, 4.0/437=54...(18) H PHE 92 - H GLY 394 far 0 99 0 - 6.4-16.2 Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 7 assignments used, quality = 0.99: H ALA 95 + H GLY 94 OK 99 100 100 100 1.7-3.1 423=95, 2.9/1177=27, 450/2.9=24, 3.0/434=20...(17) HE21 GLN 59 - H GLY 394 far 7 100 8 - 2.0-18.9 HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.4-6.6 H ALA 95 - H GLY 394 far 0 100 0 - 5.6-17.0 H GLY 57 - H GLY 394 far 0 100 0 - 7.3-20.6 HE21 GLN 101 - H GLY 394 far 0 100 0 - 8.3-20.2 HE21 GLN 59 - H GLY 94 far 0 100 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.94 A increased from 4.39 A): 3 out of 6 assignments used, quality = 1.00: QD PHE 92 + H GLY 94 OK 93 93 100 100 1.9-5.2 2.4/437=67, 4.6/438=66, 4.5/430=50, 3289/1180=42...(19) H LEU 96 + H GLY 94 OK 92 100 93 99 3.4-6.5 4.6/431=69, 3.6/1177=59, 3.6/434=52, 1188/1181=40...(10) QD PHE 92 + H GLY 394 OK 24 93 45 58 1.9-12.2 147/4217=29, 3296/4.8=6, 2.2/130=6, 129/8.0=5...(14) HE22 GLN 59 - H GLY 394 poor 5 87 25 24 3.2-19.9 440/438=5, 1864/3.6=4, 3296/4.8=3, 857/2303=3...(9) H LEU 96 - H GLY 394 far 2 100 3 - 4.7-17.4 HE22 GLN 59 - H GLY 94 far 0 87 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 2 out of 6 assignments used, quality = 0.46: HE21 GLN 91 + H GLY 94 OK 27 60 53 86 2.4-7.9 1720/1177=49, 1859/1861=34, 6.7/430=27, 8.9/437=14...(8) HE22 GLN 101 + H GLY 94 OK 26 96 28 99 4.8-6.5 ~455=59, 3302/2.9=58, 3306/2.9=57, 3.5/1174=53...(8) HE22 GLN 105 - H GLY 94 far 0 99 0 - 5.3-9.6 HE21 GLN 91 - H GLY 394 far 0 60 0 - 5.7-16.5 HE22 GLN 105 - H GLY 394 far 0 99 0 - 8.8-22.0 HE22 GLN 101 - H GLY 394 far 0 96 0 - 9.2-21.4 Violated in 4 structures by 0.22 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.50 A increased from 5.29 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.5-5.6 3.0/431=99, 2.1/1177=85, 6.3=65, 6.2/1181=37...(12) HA ALA 95 - H GLY 394 far 0 100 0 - 7.0-16.0 HA LEU 87 - H GLY 94 far 0 100 0 - 7.6-11.1 Violated in 1 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 4.39 A increased from 3.69 A): 2 out of 12 assignments used, quality = 0.98: HA PHE 92 + H GLY 94 OK 93 93 100 100 2.8-4.8 3.6/438=69, 449/431=59, 3.0/430=52, 3.0/437=49...(16) HA GLN 91 + H GLY 94 OK 65 98 68 99 2.9-5.9 1861=74, 3220/2.9=54, 3.6/430=47, 1860/431=47...(11) HA PRO 112 - H GLY 394 far 15 100 15 - 2.0-15.1 HA PHE 92 - H GLY 394 far 14 93 15 - 4.1-15.3 HA GLN 59 - H GLY 394 poor 7 76 30 32 1.3-17.3 2195/4217=13, 2215/438=6, 877/422=4, 2.9/162=2...(9) HA PRO 112 - H GLY 94 far 0 100 0 - 5.6-8.5 HB3 SER 111 - H GLY 394 far 0 92 0 - 5.9-20.0 HA GLN 91 - H GLY 394 far 0 98 0 - 6.4-19.5 HA GLN 59 - H GLY 94 far 0 76 0 - 7.0-12.6 HA GLN 105 - H GLY 94 far 0 100 0 - 8.0-12.2 HB3 SER 111 - H GLY 94 far 0 92 0 - 8.7-14.0 HA GLN 105 - H GLY 394 far 0 100 0 - 9.7-24.5 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 9 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.6 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.6-3.0 2.9=100 HA LEU 93 + H GLY 94 OK 65 96 70 97 2.6-3.6 3.6=55, 2.9/438=38, 2.9/1178=28, 2.9/1176=27...(18) HA LEU 62 - H GLY 394 far 7 89 8 - 2.3-14.9 HA LEU 93 - H GLY 394 far 0 96 0 - 3.9-18.5 HA2 GLY 94 - H GLY 394 far 0 99 0 - 4.7-20.0 HA3 GLY 94 - H GLY 394 far 0 73 0 - 5.6-20.1 HA LEU 62 - H GLY 94 far 0 89 0 - 6.1-8.8 HA LEU 45 - H GLY 94 far 0 100 0 - 9.2-16.5 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 5.21 A increased from 4.63 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 92 + H GLY 94 OK 100 100 100 100 4.0-5.2 444/438=85, 4.0/430=60, 3.0/435=46, 7.0=42...(17) HB2 PHE 92 - H GLY 394 far 17 100 18 - 3.9-15.5 HD2 ARG 66 - H GLY 394 far 0 97 0 - 7.5-19.1 HB2 CYS 49 - H GLY 94 far 0 85 0 - 7.6-15.5 HD2 ARG 66 - H GLY 94 far 0 97 0 - 9.1-14.4 Violated in 1 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.6-3.4 422=90, 1178/765=36, 1176/4.0=33, 1179/766=31...(19) H ALA 61 - H LEU 393 far 0 97 0 - 4.5-16.5 H GLY 94 - H LEU 393 far 0 100 0 - 4.6-17.4 H ALA 117 - H LEU 393 far 0 85 0 - 4.9-18.1 H ALA 61 - H LEU 93 far 0 97 0 - 5.2-10.1 H ALA 117 - H LEU 93 far 0 85 0 - 7.0-10.7 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.97 A increased from 4.42 A): 1 out of 8 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-5.0 431/438=85, 449/3.6=68, 426/421=49, 3.4/3309=49...(18) HE21 GLN 59 - H LEU 393 poor 17 99 33 52 3.2-18.1 165/161=10, 1.7/440=8, 3355/3357=8, 3.9/2214=8...(12) HE21 GLN 101 - H LEU 93 far 0 100 0 - 5.7-9.0 H ALA 95 - H LEU 393 far 0 97 0 - 5.7-15.4 HE21 GLN 59 - H LEU 93 far 0 99 0 - 6.8-13.6 HE21 GLN 64 - H LEU 393 far 0 63 0 - 7.2-20.3 H GLY 57 - H LEU 393 far 0 99 0 - 8.7-19.9 HE21 GLN 101 - H LEU 393 far 0 100 0 - 9.1-18.5 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 9 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 1.4-3.3 2.4/444=75, 4.6=65, 4.5/421=41, 2.4/3246=40...(31) HZ PHE 92 + H LEU 93 OK 26 71 45 81 3.6-6.6 5.8/444=29, 3.8/106=23, 182/3357=20, 5.8/3246=18...(10) QD PHE 92 - H LEU 393 far 12 100 13 - 4.0-11.4 HE22 GLN 59 - H LEU 393 poor 12 100 30 39 2.9-18.7 1.7/439=7, 167/161=7, 857/2304=5, 3.9/2214=5...(12) HZ PHE 92 - H LEU 393 far 9 71 13 - 3.2-13.9 H LEU 96 - H LEU 93 far 0 87 0 - 4.9-8.0 H LEU 96 - H LEU 393 far 0 87 0 - 7.6-16.0 H PHE 50 - H LEU 93 far 0 78 0 - 7.6-13.0 HE22 GLN 59 - H LEU 93 far 0 100 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + H LEU 93 far 0 100 0 - 6.1-9.4 QE PHE 47 + H LEU 393 far 0 100 0 - 9.8-14.1 Violated in 20 structures by 2.27 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 12 assignments used, quality = 0.95: HA PHE 92 + H LEU 93 OK 93 93 100 100 2.9-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 25 98 28 93 3.9-6.7 3.6/421=50, 1861/438=34, 5.9/444=26, 1860/439=21...(12) HA PRO 112 - H LEU 93 poor 18 100 30 61 3.0-5.6 385/444=18, 108/4.6=17, 3746/1173=12, 685/4.7=11...(10) HA GLN 59 - H LEU 393 poor 13 76 38 45 2.2-15.8 2215=9, 2.9/161=8, 2.5/2214=6, 2195/1173=6...(15) HA PRO 112 - H LEU 393 far 2 100 3 - 3.7-14.6 HA GLN 59 - H LEU 93 far 2 76 3 - 4.4-11.3 HA GLN 91 - H LEU 393 far 0 98 0 - 5.0-17.9 HB3 SER 111 - H LEU 93 far 0 92 0 - 5.6-10.8 HA PHE 92 - H LEU 393 far 0 93 0 - 6.0-13.8 HA GLN 105 - H LEU 93 far 0 100 0 - 7.0-11.2 HB3 SER 111 - H LEU 393 far 0 92 0 - 8.4-19.6 QA GLY 121 - H LEU 393 far 0 100 0 - 9.4-20.8 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 HA2 GLY 94 - H LEU 393 far 2 99 3 - 3.0-18.1 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.9-5.7 HA LEU 93 - H LEU 393 far 0 100 0 - 7.5-18.0 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.96: HB2 PHE 92 + H LEU 93 OK 96 98 100 98 2.1-3.0 4.7=45, 429/421=44, 2.4/440=39, 1.8/3246=34...(23) HB2 PHE 92 - H LEU 393 far 0 98 0 - 6.3-14.9 HD2 ARG 66 - H LEU 393 far 0 100 0 - 8.0-17.4 HD2 ARG 66 - H LEU 93 far 0 100 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.61 A increased from 3.21 A): 2 out of 6 assignments used, quality = 0.96: H LEU 96 + H ALA 95 OK 94 100 100 94 1.8-3.9 3.6/1111=56, 452=53, 461/3.4=19, 4.9/1113=19...(12) QD PHE 92 + H ALA 95 OK 39 93 45 94 2.2-5.5 3.7/449=37, ~160=26, 4.5/426=22, 4.6/439=21...(20) HE22 GLN 59 - H ALA 395 far 9 87 10 - 3.5-18.5 QD PHE 92 - H ALA 395 far 7 93 8 - 2.8-10.3 H LEU 96 - H ALA 395 far 0 100 0 - 4.8-15.4 HE22 GLN 59 - H ALA 95 far 0 87 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.57: HE22 GLN 91 + H ALA 95 OK 57 100 58 99 1.8-7.1 ~1720=62, 1719/1111=62, ~1064=57, 1858/1860=42...(9) HE22 GLN 91 - H ALA 395 far 5 100 5 - 4.4-13.7 Violated in 4 structures by 0.25 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 5.50 A increased from 4.76 A): 2 out of 5 assignments used, quality = 0.94: HE22 GLN 101 + H ALA 95 OK 90 96 95 99 4.3-6.2 ~455=70, 3302/3.4=68, 3306/3.4=67, 433/431=39...(9) HE21 GLN 91 + H ALA 95 OK 33 60 55 100 1.5-7.8 1720/1111=92, 1.7/446=91, ~1719=54, 1859/1860=52...(10) HE21 GLN 91 - H ALA 395 far 11 60 18 - 5.5-14.8 HE22 GLN 105 - H ALA 95 far 0 99 0 - 6.5-9.7 HE22 GLN 101 - H ALA 395 far 0 96 0 - 7.9-19.4 Violated in 1 structures by 0.02 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 2.7-2.9 3.0=100 HA ALA 95 - H ALA 395 far 0 95 0 - 5.2-14.2 HA CYS 49 - H ALA 95 far 0 85 0 - 6.3-13.0 HA LEU 87 - H ALA 95 far 0 92 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 4.35 A increased from 3.86 A): 1 out of 10 assignments used, quality = 0.99: HA PHE 92 + H ALA 95 OK 99 99 100 100 2.7-4.7 3241=76, 3232/2.9=59, 3.0/426=43, 3.6/439=39...(15) HA GLN 91 - H ALA 95 far 13 89 15 - 4.4-7.5 HA PRO 112 - H ALA 395 far 10 99 10 - 3.1-14.5 HA PRO 112 - H ALA 95 far 0 99 0 - 5.0-10.1 HA GLN 91 - H ALA 395 far 0 89 0 - 5.2-17.8 HA PHE 92 - H ALA 395 far 0 99 0 - 5.3-13.4 HB3 SER 111 - H ALA 395 far 0 99 0 - 6.2-19.9 HA GLN 105 - H ALA 95 far 0 95 0 - 9.4-13.2 QA GLY 121 - H ALA 395 far 0 97 0 - 9.6-20.8 HB3 SER 111 - H ALA 95 far 0 99 0 - 9.6-15.6 Violated in 2 structures by 0.04 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 8 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 99 99 100 100 2.6-3.4 3.4=94, 2.9/431=56, 4.9/1111=29, 3220/1860=17...(18) HA3 GLY 94 + H ALA 95 OK 73 73 100 100 3.1-3.6 3.4=94, 2.9/431=56, 4.9/1111=29, ~1177=15...(17) HA LEU 93 + H ALA 95 OK 31 96 35 93 3.0-4.5 3.6/431=45, 3274/1111=36, 2.9/439=23, 5.3/449=20...(16) HA2 GLY 94 - H ALA 395 far 2 99 3 - 3.6-18.1 HA LEU 62 - H ALA 95 far 0 89 0 - 4.1-9.2 HA3 GLY 94 - H ALA 395 far 0 73 0 - 4.2-18.1 HA LEU 93 - H ALA 395 far 0 96 0 - 4.5-16.4 HA LEU 62 - H ALA 395 far 0 89 0 - 4.9-13.7 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 18 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.6-2.9 3.0=100 HA GLN 91 - H LEU 389 far 4 83 5 - 2.6-14.9 QA GLY 121 - H GLN 401 far 0 51 0 - 4.4-20.0 HA ALA 116 - H GLN 401 far 0 56 0 - 6.0-16.0 QA GLY 127 - H GLN 101 far 0 70 0 - 6.1-15.6 HA GLN 91 - H LEU 89 far 0 83 0 - 6.5-7.6 HA GLN 59 - H LEU 389 far 0 99 0 - 7.0-15.6 HA ALA 116 - H GLN 101 far 0 56 0 - 7.2-10.8 HA ALA 115 - H GLN 401 far 0 78 0 - 7.2-18.0 HA GLN 105 - H GLN 101 far 0 58 0 - 7.6-9.6 HA GLN 82 - H LEU 89 far 0 100 0 - 7.8-10.3 HA LEU 89 - H LEU 389 far 0 93 0 - 7.8-13.5 HA ALA 115 - H GLN 101 far 0 78 0 - 8.1-12.2 QA GLY 121 - H GLN 101 far 0 51 0 - 8.5-11.0 QA GLY 106 - H GLN 101 far 0 87 0 - 8.7-10.0 HA GLN 59 - H LEU 89 far 0 99 0 - 8.9-12.0 HA GLN 59 - H GLN 401 far 0 86 0 - 9.5-18.3 HA ALA 116 - H LEU 389 far 0 71 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.55 A increased from 3.34 A): 2 out of 10 assignments used, quality = 0.99: H ALA 95 + H LEU 96 OK 95 100 100 96 1.8-3.9 445=67, 1111/3.6=54, 3.4/461=18, 1113/4.9=18...(12) HE21 GLN 101 + H LEU 96 OK 84 100 93 91 2.1-4.1 1198/3.8=35, 3.5/4101=24, 1194/1183=23, 475/462=22...(14) H GLY 57 - H LEU 396 far 12 100 13 - 3.6-17.5 HE21 GLN 59 - H LEU 396 far 10 100 10 - 2.5-17.0 H ALA 95 - H LEU 396 far 0 100 0 - 4.8-15.4 HE21 GLN 101 - H LEU 396 far 0 100 0 - 5.6-17.8 H LEU 122 - H LEU 396 far 0 63 0 - 6.9-20.3 H GLY 57 - H LEU 96 far 0 100 0 - 7.1-11.1 HE21 GLN 59 - H LEU 96 far 0 100 0 - 7.9-12.8 H LEU 122 - H LEU 96 far 0 63 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.0-4.1 224/454=84, 466=80, 3.6/3438=71, 3.0/2032=56...(12) H GLU 99 - H GLN 401 far 0 100 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 1 out of 9 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 1.7-2.3 231=94, 3.0/474=39, 1674/1677=25, 3492/1137=23...(20) H ARG 103 - H GLN 101 far 10 97 10 - 3.5-4.0 QE PHE 47 - H LEU 89 far 0 87 0 - 4.6-6.5 H GLU 67 - H LEU 389 far 0 64 0 - 5.6-15.4 H GLU 67 - H LEU 89 far 0 64 0 - 7.1-10.2 QE PHE 47 - H LEU 389 far 0 87 0 - 7.5-11.2 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 7.8-10.9 H ILE 100 - H GLN 401 far 0 100 0 - 8.3-17.7 HZ2 TRP 72 - H LEU 389 far 0 87 0 - 9.2-16.6 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 1 out of 11 assignments used, quality = 0.49: HA3 GLY 94 + HE21 GLN 101 OK 49 90 60 91 2.7-5.3 3306/1.7=41, ~3302=36, 3307=28, 5.9/1199=17...(14) HA LEU 93 - HE21 GLN 101 far 4 83 5 - 3.5-6.5 HA2 GLY 94 - HE21 GLN 101 far 0 92 0 - 4.2-6.7 HA GLU 113 - HE21 GLN 401 far 0 68 0 - 4.4-20.4 HA3 GLY 94 - HE21 GLN 401 far 0 90 0 - 5.8-20.7 HA2 GLY 94 - HE21 GLN 401 far 0 92 0 - 6.6-21.0 HA VAL 104 - HE21 GLN 401 far 0 71 0 - 7.0-21.0 HA LEU 93 - HE21 GLN 401 far 0 83 0 - 7.0-19.0 HA LEU 62 - HE21 GLN 401 far 0 98 0 - 8.9-17.6 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 8.9-14.0 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 9.1-10.9 Violated in 14 structures by 0.35 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 4.67 A increased from 3.73 A): 3 out of 11 assignments used, quality = 0.94: HA3 GLY 94 + HE22 GLN 101 OK 86 90 95 100 2.2-5.3 455/1.7=98, 3306=90, 1.8/3302=82, 3.4/447=34...(8) HA2 GLY 94 + HE22 GLN 101 OK 50 92 55 100 3.5-6.7 3302=91, 1.8/3306=80, ~455=76, 3.4/447=34...(9) HA LEU 93 + HE22 GLN 101 OK 21 83 28 94 4.0-6.7 ~1199=44, 5.3/3302=41, 5.3/3306=40, 3332/1209=31...(7) HA GLU 113 - HE22 GLN 401 far 0 68 0 - 5.5-21.7 HA VAL 104 - HE22 GLN 401 far 0 71 0 - 5.8-22.5 HA LEU 93 - HE22 GLN 401 far 0 83 0 - 6.2-20.3 HA3 GLY 94 - HE22 GLN 401 far 0 90 0 - 7.3-22.1 HA2 GLY 94 - HE22 GLN 401 far 0 92 0 - 7.9-22.4 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 8.4-18.6 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 9.3-11.2 HA LEU 62 - HE22 GLN 101 far 0 98 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.5-3.2 467=99, 3531/1214=47, 1793/2.9=38, 3535/3533=37...(21) H GLY 127 - H ALA 102 far 0 96 0 - 7.3-18.0 H ALA 116 - H ALA 402 far 0 100 0 - 7.5-20.1 H GLN 59 - H ALA 402 far 0 96 0 - 8.8-19.7 H GLN 101 - H ALA 402 far 0 100 0 - 9.3-20.9 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.0-2.9 230=98, 242/2.9=58, 244/3.6=35, ~3558=17...(19) H ILE 100 - H ALA 102 far 10 100 10 - 3.8-4.7 H ILE 100 - H ALA 402 far 0 100 0 - 7.5-20.3 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.1-3.6 3.6=100 HA ALA 95 - H LEU 396 far 7 100 8 - 3.1-14.5 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.6-2.9 3.0=100 HA LEU 96 - H LEU 396 far 2 99 3 - 4.4-13.9 HA GLU 114 - H LEU 396 far 2 65 3 - 4.0-19.8 HA GLU 90 - H LEU 396 far 0 76 0 - 8.6-19.1 HA GLU 90 - H LEU 96 far 0 76 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 2 out of 12 assignments used, quality = 0.73: HA3 GLY 94 + H LEU 96 OK 48 90 60 89 3.4-5.5 3.4/445=41, 455/452=26, 6.5=22, 3340/3.8=21...(11) HA LEU 93 + H LEU 96 OK 47 83 63 91 3.1-6.0 3332/1188=38, 3274/3.6=38, 3330/1185=28, 1864=23...(10) HA2 GLY 94 - H LEU 96 poor 17 92 23 82 4.0-6.2 3.4/445=41, 6.5=22, 2.9/432=18, 4167/3.6=12...(10) HA2 GLY 94 - H LEU 396 far 16 92 18 - 3.0-18.3 HA3 GLY 94 - H LEU 396 lone 2 90 25 8 2.2-18.1 3340/4.1=2, 3330/4.6=2, 4167/3.6=2, 1751/4.8=1 HA GLU 113 - H LEU 396 far 2 68 3 - 0.9-17.6 HA LEU 62 - H LEU 96 far 0 98 0 - 5.8-12.5 HA LEU 93 - H LEU 396 far 0 83 0 - 6.0-16.5 HA LEU 62 - H LEU 396 far 0 98 0 - 7.1-14.5 HA VAL 104 - H LEU 396 far 0 71 0 - 8.0-19.2 HA VAL 104 - H LEU 96 far 0 71 0 - 9.2-12.1 HA GLU 113 - H LEU 96 far 0 68 0 - 9.7-14.2 Violated in 6 structures by 0.10 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.27: HA GLN 101 + H LEU 96 OK 27 100 28 100 4.8-7.2 3509/3.8=70, 3331/1188=64, 3521=61, 3335/3.8=49...(14) HA GLN 101 - H LEU 396 far 0 100 0 - 7.0-17.4 Violated in 19 structures by 0.88 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 4.7-4.8 4.8=100 HD3 PRO 97 - H LEU 396 far 5 100 5 - 5.0-14.5 HB2 PHE 50 - H LEU 96 far 0 68 0 - 6.7-12.1 QD ARG 103 - H LEU 96 far 0 97 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.6-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.0-3.6 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.6-7.9 HA PRO 98 - H GLU 399 far 0 100 0 - 6.6-23.1 HA ARG 103 - H GLU 99 far 0 68 0 - 7.9-9.3 HA ALA 102 - H GLU 399 far 0 73 0 - 9.8-24.0 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 1 out of 10 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 2.6-3.0 2.5/1190=81, 5.6=66, 1.8/3444=64, 8.2/1192=21...(8) HD2 PRO 97 - H GLU 99 poor 20 83 25 94 5.3-6.7 3.6/1190=66, 5.5/3444=35, 5.5/3445=34, 3375/7.0=22...(8) HA GLU 54 - H GLU 399 far 2 99 3 - 4.6-18.1 QA GLY 128 - H GLU 99 far 0 100 0 - 5.8-17.9 HD2 PRO 126 - H GLU 99 far 0 90 0 - 5.9-15.5 HD3 PRO 58 - H GLU 399 far 0 76 0 - 6.0-18.5 HA GLU 54 - H GLU 99 far 0 99 0 - 6.5-10.6 HD2 PRO 97 - H GLU 399 far 0 83 0 - 7.3-17.2 HD3 PRO 98 - H GLU 399 far 0 100 0 - 7.5-21.7 HD3 PRO 58 - H GLU 99 far 0 76 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.0-4.1 453=100, 454/224=91, 3438/3.6=79, 2032/3.0=67...(12) H GLY 127 - H GLU 99 far 2 100 3 - 5.4-16.9 H ALA 116 - H GLU 399 far 0 96 0 - 7.1-19.9 H GLN 59 - H GLU 399 far 0 100 0 - 8.5-18.9 H GLN 101 - H GLU 399 far 0 100 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.5-3.2 457=93, 1214/4.0=43, 3533/4.0=37, 2.9/1793=36...(21) H GLY 106 - H GLN 101 far 0 78 0 - 7.8-8.8 H ALA 102 - H GLN 401 far 0 99 0 - 9.3-20.9 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 0 out of 8 assignments used, quality = 0.00: QD PHE 92 + H LEU 89 far 4 77 5 - 5.1-6.7 HE22 GLN 59 + H GLN 401 far 0 87 0 - 5.8-19.7 H LEU 96 + H GLN 101 far 0 100 0 - 5.8-7.3 QD PHE 92 + H LEU 389 far 0 77 0 - 6.8-11.1 QD PHE 92 + H GLN 101 far 0 93 0 - 7.9-10.5 HE22 GLN 59 + H LEU 389 far 0 70 0 - 8.2-19.7 H LEU 96 + H GLN 401 far 0 100 0 - 8.5-17.6 H LEU 96 + H LEU 389 far 0 87 0 - 9.8-16.7 Violated in 19 structures by 0.36 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.98 A increased from 3.53 A): 2 out of 8 assignments used, quality = 0.98: HA PRO 98 + H GLN 101 OK 97 100 98 100 2.7-4.3 3438=96, 3437/467=41, 3.6/453=41, 3433/2.9=35...(20) HA GLU 99 + H GLN 101 OK 33 96 35 99 4.4-5.1 3.6/454=66, 3.0/453=45, 2032=42, 5.3/474=34...(15) HA LEU 86 - H LEU 89 poor 14 51 28 - 3.7-5.4 HA LEU 118 - H GLN 401 far 5 60 8 - 3.9-20.0 HA LEU 86 - H LEU 389 far 0 51 0 - 4.7-15.5 HA ARG 103 - H GLN 101 far 0 85 0 - 6.4-6.9 HA PRO 98 - H GLN 401 far 0 100 0 - 7.0-21.7 HA LEU 118 - H GLN 101 far 0 60 0 - 8.8-11.1 Violated in 1 structures by 0.01 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.92 A increased from 4.14 A): 2 out of 24 assignments used, quality = 0.64: HD3 PRO 112 + H LEU 89 OK 50 51 100 98 2.3-5.3 2.3/3811=70, 2.3/3813=50, 3758/3.9=39, 411/404=36...(8) HA ARG 66 + H LEU 89 OK 29 64 48 94 4.3-7.2 4234/1138=76, 2430/4.1=50, 4226/7.6=16, 2431/1132=13...(8) HA LEU 62 - H LEU 89 poor 20 87 23 - 4.8-7.9 HA LEU 84 - H LEU 89 far 6 74 8 - 5.1-6.6 HA2 GLY 94 - H LEU 389 far 0 62 0 - 5.6-16.4 HA ARG 66 - H LEU 389 far 0 64 0 - 6.0-12.1 HA LEU 62 - H LEU 389 far 0 87 0 - 6.2-12.2 HA LEU 93 - H GLN 101 far 0 65 0 - 6.4-9.2 HA GLU 113 - H LEU 389 far 0 68 0 - 6.4-15.6 HA VAL 104 - H GLN 101 far 0 87 0 - 6.5-7.6 HD3 PRO 112 - H LEU 389 far 0 51 0 - 7.0-14.0 HA3 GLY 94 - H GLN 101 far 0 98 0 - 7.1-10.6 HA GLU 113 - H GLN 401 far 0 85 0 - 7.1-20.5 HA3 GLY 94 - H LEU 389 far 0 83 0 - 7.3-17.4 HA3 GLY 94 - H GLN 401 far 0 98 0 - 7.4-20.8 HA GLU 113 - H LEU 89 far 0 68 0 - 7.8-10.0 HA LEU 93 - H LEU 89 far 0 51 0 - 8.0-10.3 HA LEU 84 - H LEU 389 far 0 74 0 - 8.5-12.4 HA2 GLY 94 - H GLN 101 far 0 78 0 - 8.5-11.9 HA2 GLY 94 - H GLN 401 far 0 78 0 - 9.0-21.4 HA LEU 93 - H LEU 389 far 0 51 0 - 9.2-16.8 HA LYS 80 - H LEU 89 far 0 81 0 - 9.6-12.4 HA VAL 104 - H GLN 401 far 0 87 0 - 9.6-20.2 HA2 GLY 94 - H LEU 89 far 0 62 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.5-2.9 2.9=100 HA GLN 101 - H GLN 401 far 0 100 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.50 A increased from 5.11 A): 2 out of 5 assignments used, quality = 0.96: HB2 PHE 92 + H LEU 89 OK 94 100 95 99 4.2-5.8 3168/3.0=89, 3185/3198=53, ~3192=52, 3238/2314=29...(7) HD2 ARG 66 + H LEU 89 OK 24 97 35 72 5.2-8.6 3150/4.1=62, 5.3/470=15, 8.8/1132=9, 2808/4.1=4 HD2 ARG 66 - H LEU 389 lone 4 97 25 18 4.2-14.0 3150/4.3=16, 2808/4.3=1 HA CYS 69 - H LEU 89 far 0 90 0 - 6.9-10.6 HB2 PHE 92 - H LEU 389 far 0 100 0 - 7.9-13.0 Violated in 1 structures by 0.01 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 11 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.3-3.6 3.6=98, 3.0/454=65, 422/1677=44, 3.0/3494=41...(21) QA GLY 121 - H GLN 401 far 0 71 0 - 4.4-20.0 HA PRO 112 - H LEU 89 far 0 62 0 - 4.8-7.1 HA PHE 92 - H LEU 89 far 0 83 0 - 6.0-7.8 HA PHE 92 - H LEU 389 far 0 83 0 - 6.3-12.3 HB3 SER 111 - H LEU 89 far 0 84 0 - 6.4-9.8 HA GLN 105 - H GLN 101 far 0 63 0 - 7.6-9.6 HA PRO 112 - H LEU 389 far 0 62 0 - 7.9-14.2 QA GLY 121 - H GLN 101 far 0 71 0 - 8.5-11.0 HA ILE 100 - H GLN 401 far 0 98 0 - 8.6-17.5 HB3 SER 111 - H GLN 401 far 0 99 0 - 9.9-21.8 Violated in 1 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 5.10 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 101 + HE21 GLN 101 OK 95 100 95 100 3.7-5.7 3523=100, 656/1194=86, 4089/3.5=82, 477/1.7=70...(17) HA GLN 101 - HE21 GLN 401 far 0 100 0 - 6.3-19.6 Violated in 2 structures by 0.06 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 5.31 A increased from 4.72 A): 1 out of 7 assignments used, quality = 0.97: HA PRO 98 + HE21 GLN 101 OK 97 100 98 100 4.3-5.6 3436=82, 478/1.7=78, 3438/481=46, 3433/475=44...(16) HA LEU 118 - HE21 GLN 401 far 6 60 10 - 4.0-21.9 HA PHE 50 - HE21 GLN 101 far 0 78 0 - 7.5-15.2 HA GLU 99 - HE21 GLN 101 far 0 96 0 - 8.2-9.7 HA GLU 99 - HE21 GLN 401 far 0 96 0 - 9.2-22.8 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 9.5-11.4 HA PRO 98 - HE21 GLN 401 far 0 100 0 - 9.6-23.1 Violated in 2 structures by 0.03 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 5.50 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 4.4-5.9 4089/3.5=88, 656/3.5=87, 475/1.7=87, 5.8=87...(14) HA GLN 101 - HE22 GLN 401 far 2 96 3 - 5.9-21.1 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 7.1-24.5 Violated in 18 structures by 0.28 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.50 A increased from 4.80 A): 1 out of 6 assignments used, quality = 0.95: HA PRO 98 + HE22 GLN 101 OK 95 100 95 100 4.8-5.8 476/1.7=86, 3433/477=47, 3438/6.7=45, 4095/3.5=40...(12) HA LEU 118 - HE22 GLN 401 far 6 60 10 - 4.2-23.5 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 6.8-15.7 HA PRO 98 - HE22 GLN 401 far 0 100 0 - 8.7-24.8 HA GLU 99 - HE22 GLN 401 far 0 96 0 - 9.0-24.5 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 9.1-9.9 Violated in 2 structures by 0.02 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 4.1-20.8 H ALA 95 - HE22 GLN 101 far 0 97 0 - 4.3-6.2 H GLY 57 - HE22 GLN 401 far 0 99 0 - 6.3-21.7 H LEU 122 - HE22 GLN 401 far 0 81 0 - 6.5-23.8 HE21 GLN 101 - HE22 GLN 401 far 0 100 0 - 6.8-21.9 H ALA 95 - HE22 GLN 401 far 0 97 0 - 7.9-19.4 HE21 GLN 64 - HE22 GLN 401 far 0 63 0 - 9.4-23.5 H GLY 57 - HE22 GLN 101 far 0 99 0 - 10.0-14.4 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 3 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 4.0-7.2 HE22 GLN 101 - HE21 GLN 401 far 0 100 0 - 6.8-21.9 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 5.50 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.95: H GLN 101 + HE21 GLN 101 OK 95 100 95 100 4.6-6.1 4109/1194=80, 1135/4.5=80, 4105/3.5=78, 2.9/3523=77...(20) H ALA 116 - HE21 GLN 401 poor 14 100 33 42 2.0-18.5 482/1.7=27, 2.9/1658=15, 3365/3364=2, 3358/1201=2 H GLN 59 - HE21 GLN 401 poor 7 96 23 33 3.9-17.8 840/1658=9, 3365/3364=5, 3358/3355=4, 164/452=4...(11) H GLN 101 - HE21 GLN 401 far 0 100 0 - 6.2-19.7 H ALA 116 - HE21 GLN 101 far 0 100 0 - 8.5-13.0 H GLN 59 - HE21 GLN 101 far 0 96 0 - 9.0-13.0 Violated in 2 structures by 0.06 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 2 out of 6 assignments used, quality = 0.60: H GLN 101 + HE22 GLN 101 OK 47 100 48 100 5.5-6.3 1135/4.5=80, 4109/3.5=79, 4105/3.5=78, 2.9/477=70...(19) H ALA 116 + HE22 GLN 401 OK 24 100 33 75 1.8-20.1 982/1207=68, ~1658=11, 481/1.7=10, 3358/1209=2 H GLN 59 - HE22 GLN 401 lone 3 96 23 12 4.2-19.3 481/1.7=5, 163/447=4, 3358/1209=2, 3.9/1203=1 H GLN 101 - HE22 GLN 401 far 2 100 3 - 5.5-21.3 H GLN 59 - HE22 GLN 101 far 0 96 0 - 9.4-14.5 H ALA 116 - HE22 GLN 101 far 0 100 0 - 9.8-14.2 Violated in 7 structures by 0.16 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 5.2-7.2 HA HIS 51 + H ALA 102 far 0 92 0 - 8.4-16.7 Violated in 20 structures by 1.64 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 5 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.8 2.9=100 HA PRO 98 + H ALA 102 OK 63 83 90 84 2.0-3.4 3438/467=26, 3437=24, 3448/2.9=22, 3433/3.6=15...(15) HA GLU 99 - H ALA 102 far 0 97 0 - 4.4-5.0 HA PRO 98 - H ALA 402 far 0 83 0 - 9.4-24.3 HA GLU 99 - H ALA 402 far 0 97 0 - 9.6-23.1 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.2-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.95: H ARG 103 + H VAL 104 OK 95 97 100 98 2.1-2.7 226=38, 239/3.6=33, 3568/3569=29, 244/738=26...(17) H ILE 100 - H VAL 104 far 0 100 0 - 5.8-6.3 H TRP 72 - H GLU 41 far 0 62 0 - 7.0-8.7 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.4-9.1 H TRP 72 - H GLU 341 far 0 62 0 - 8.4-21.2 QE PHE 47 - H GLU 41 far 0 85 0 - 8.9-11.7 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 1.8-3.0 491=99, 1233/4.0=50, 1232/4.5=34, 529/4.8=27...(9) HE21 GLN 107 - H ARG 108 far 7 73 10 - 4.2-6.5 H SER 111 - H ARG 108 far 0 99 0 - 7.0-8.9 Violated in 1 structures by 0.02 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 1.5-3.6 489/1.7=78, 3588/2.3=66, 3571=57, 3.6/512=45...(15) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.1-16.0 HA3 GLY 94 - HE22 GLN 407 far 0 95 0 - 8.3-23.1 HD2 PRO 97 - HE22 GLN 407 far 0 89 0 - 8.7-18.7 HD3 PRO 58 - HE22 GLN 407 far 0 93 0 - 8.8-19.9 HD3 PRO 58 - HE22 GLN 107 far 0 93 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.7-4.1 488/1.7=75, 3588/2.3=64, 2.3/1240=50, 3573=49...(16) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 6.8-15.3 HD3 PRO 58 - HE21 GLN 107 far 0 81 0 - 8.8-17.0 HD3 PRO 58 - HE21 GLN 407 far 0 81 0 - 9.5-20.6 HD2 PRO 126 - HE21 GLN 407 far 0 63 0 - 9.7-27.3 HD2 PRO 97 - HE21 GLN 407 far 0 73 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.92: H GLY 106 + H GLN 107 OK 92 99 100 93 2.3-3.1 4.7=59, 4.6/509=29, 524/528=28, 6.3/1233=24...(9) H ALA 102 - H GLN 107 far 0 99 0 - 8.1-9.7 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 = 0.93: H ARG 108 + H GLN 107 OK 93 99 98 96 1.8-3.0 487=81, 4.0/1233=44, 4.5/1232=29, 4.8/529=23...(9) H ARG 124 - H GLN 107 far 0 81 0 - 9.3-14.4 Violated in 1 structures by 0.03 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.3-3.1 4.7=100 HE21 GLN 107 + H GLY 106 OK 68 73 100 92 2.7-4.9 506/2.5=51, ~503=39, 6.6/490=35, 508/5.9=27...(7) HE21 GLN 107 - H GLY 406 far 0 73 0 - 8.6-28.1 H SER 111 - H GLY 106 far 0 99 0 - 9.9-12.5 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 2.8-3.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 6 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.4-3.1 637=100, 3.2/1219=44, 3576/3577=30, 486/495=27...(17) H GLY 121 - H GLN 405 far 2 100 3 - 2.2-22.6 H ALA 115 - H GLN 405 far 0 73 0 - 7.3-22.5 H ALA 115 - H GLN 105 far 0 73 0 - 7.8-10.4 H GLY 121 - H GLN 105 far 0 100 0 - 9.0-11.2 H VAL 104 - H GLN 405 far 0 100 0 - 9.2-24.6 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.61 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.85: H ARG 103 + H GLN 105 OK 85 87 98 100 3.6-4.6 486/637=84, 3.6/513=66, 5.4/1219=49, 1794/1218=48...(16) H ILE 100 - H GLN 105 far 0 95 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 2.0-4.8 1591=92, 1588/2.3=75, 1587/4.0=69, 497/1.7=59...(11) HA PRO 98 - HE21 GLN 105 far 5 63 8 - 4.8-7.5 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 7.7-11.1 HD2 PRO 112 - HE21 GLN 405 far 0 100 0 - 8.9-21.6 HA GLU 99 - HE21 GLN 405 far 0 87 0 - 9.2-24.7 Violated in 1 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.50 A increased from 5.03 A): 1 out of 7 assignments used, quality = 0.91: HA ALA 102 + HE22 GLN 105 OK 91 98 93 100 3.0-5.7 496/1.7=92, 1588/2.3=89, 1587/4.0=83, ~1223=59...(12) HA PRO 98 - HE22 GLN 105 far 14 83 18 - 4.7-8.5 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 7.8-11.5 HD2 PRO 112 - HE22 GLN 405 far 0 99 0 - 8.1-22.6 HA GLU 99 - HE22 GLN 405 far 0 97 0 - 8.9-24.5 HA ALA 102 - HE22 GLN 405 far 0 98 0 - 9.5-26.7 HD2 PRO 112 - HE22 GLN 105 far 0 99 0 - 10.0-15.8 Violated in 2 structures by 0.02 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.8-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + H ARG 108 far 0 98 0 - 8.2-10.3 HA PRO 98 + H ARG 408 far 0 83 0 - 9.5-26.6 Violated in 20 structures by 5.73 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.51 A increased from 4.25 A): 1 out of 8 assignments used, quality = 0.25: HA GLN 105 + H ARG 108 OK 25 95 98 27 3.2-4.9 6.9/491=27 QA GLY 121 - H ARG 408 far 2 97 3 - 4.2-23.1 QA GLY 127 - H ARG 108 far 0 85 0 - 8.0-22.2 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.1-10.9 HB3 SER 111 - H ARG 408 far 0 99 0 - 9.1-27.4 QA GLY 127 - H ARG 408 far 0 85 0 - 9.2-30.0 HA PRO 112 - H ARG 108 far 0 99 0 - 9.6-12.7 HA GLN 105 - H ARG 408 far 0 95 0 - 9.9-30.2 Violated in 2 structures by 0.09 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.66: HD2 PRO 109 + H ARG 108 OK 66 78 100 84 1.7-3.3 4.8=54, 2.3/1247=35, 3940/1251=16, 3939/1251=15...(6) HD2 PRO 109 - H ARG 408 far 0 78 0 - 10.0-29.7 Violated in 1 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 5.06 A increased from 4.76 A): 2 out of 10 assignments used, quality = 1.00: QA GLY 106 + HE22 GLN 107 OK 100 100 100 100 2.4-5.1 506/1.7=81, ~1232=57, 4.4/504=53, 5.2/512=44...(10) HA GLN 105 + HE22 GLN 107 OK 28 73 43 91 4.7-7.0 3.0/512=65, 5.4/488=50, 6.1/1243=20, 8.6/504=20...(6) QA GLY 121 - HE22 GLN 407 far 3 65 5 - 5.0-20.8 QA GLY 127 - HE22 GLN 107 far 2 87 3 - 5.5-18.1 HA ALA 115 - HE22 GLN 107 far 0 95 0 - 5.8-8.1 QA GLY 127 - HE22 GLN 407 far 0 87 0 - 5.9-27.1 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 5.9-8.4 HA GLN 105 - HE22 GLN 407 far 0 73 0 - 6.8-26.8 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 7.2-11.0 QA GLY 106 - HE22 GLN 407 far 0 100 0 - 8.5-26.1 Violated in 0 structures by 0.00 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 6 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 3.0-4.4 508/1.7=86, 5.3=86, ~1232=52, 4.4/503=41...(10) HA LEU 122 - HE22 GLN 107 far 6 76 8 - 5.2-8.6 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 6.0-11.0 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 6.2-8.2 HA LEU 122 - HE22 GLN 407 far 0 76 0 - 9.2-22.5 HA ARG 108 - HE22 GLN 407 far 0 87 0 - 9.5-29.5 Violated in 1 structures by 0.00 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 + HE21 GLN 107 far 0 97 0 - 6.1-11.5 Violated in 20 structures by 4.01 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.95 A increased from 4.66 A): 1 out of 9 assignments used, quality = 0.98: QA GLY 106 + HE21 GLN 107 OK 98 100 100 99 2.4-5.1 503/1.7=59, ~1232=55, 4.4/508=54, 3611=37...(10) QA GLY 127 - HE21 GLN 107 far 10 97 10 - 4.5-17.5 HA GLN 105 - HE21 GLN 107 far 9 89 10 - 4.7-7.6 QA GLY 121 - HE21 GLN 407 far 4 83 5 - 4.5-21.3 HA ALA 115 - HE21 GLN 107 far 0 83 0 - 6.4-9.0 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 6.5-8.2 HA GLN 105 - HE21 GLN 407 far 0 89 0 - 7.1-28.1 QA GLY 127 - HE21 GLN 407 far 0 97 0 - 7.1-27.2 QA GLY 106 - HE21 GLN 407 far 0 100 0 - 8.1-27.0 Violated in 1 structures by 0.01 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 1 out of 5 assignments used, quality = 0.84: HA ARG 103 + HE21 GLN 107 OK 84 100 98 86 3.4-4.7 5.3/489=46, 4.5/1240=38, 3.0/1238=33, ~1243=18...(6) HA LEU 118 - HE21 GLN 107 far 12 99 13 - 3.6-7.3 HA PRO 98 - HE21 GLN 407 far 0 73 0 - 6.9-24.0 HA LEU 118 - HE21 GLN 407 far 0 99 0 - 7.8-22.1 HA PRO 98 - HE21 GLN 107 far 0 73 0 - 9.7-12.4 Violated in 2 structures by 0.11 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.79 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.98: HA GLN 107 + HE21 GLN 107 OK 98 99 100 99 3.4-4.8 504/1.7=74, 5.3=74, 4.4/506=49, ~1232=47...(9) HA LEU 122 - HE21 GLN 107 far 9 76 13 - 4.2-8.3 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 6.3-10.9 HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.4-8.7 HA LEU 122 - HE21 GLN 407 far 0 76 0 - 9.0-22.6 Violated in 2 structures by 0.01 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 3.8-4.7 3.6/528=71, 4.6/490=63, 1216/6.2=49, 3.5/1235=48...(11) 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 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 8.4-12.0 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 8.8-17.6 HE22 GLN 59 - HE21 GLN 407 far 0 96 0 - 9.4-23.1 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.21 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.88: H GLN 105 + HE22 GLN 107 OK 88 92 100 96 4.1-5.4 3.6/488=74, 5.2/503=37, 4.4/1243=29, 509/6.6=21...(8) H GLN 105 - HE22 GLN 407 far 0 92 0 - 8.5-25.0 Violated in 2 structures by 0.01 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.06 A increased from 3.82 A): 1 out of 4 assignments used, quality = 0.95: HA ALA 102 + H GLN 105 OK 95 98 98 100 3.4-4.5 1594=82, 1587/1216=66, 1586/1219=48, 3.6/495=45...(12) HA PRO 98 - H GLN 105 far 0 83 0 - 6.6-8.2 HA GLU 99 - H GLN 105 far 0 97 0 - 8.4-10.0 HA PRO 98 - H GLN 405 far 0 83 0 - 9.9-25.2 Violated in 1 structures by 0.03 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.5-2.8 3.0=100 QA GLY 121 - H GLN 405 far 5 100 5 - 1.6-22.2 QA GLY 106 - H GLN 105 far 0 65 0 - 4.6-4.8 QA GLY 127 - H GLN 405 far 0 97 0 - 5.9-25.6 QA GLY 127 - H GLN 105 far 0 97 0 - 8.5-19.0 HA PRO 112 - H GLN 105 far 0 100 0 - 8.9-12.3 HA GLN 59 - H GLN 405 far 0 76 0 - 9.3-20.1 HB3 SER 111 - H GLN 405 far 0 92 0 - 9.5-26.3 QA GLY 121 - H GLN 105 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A): 1 out of 9 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.6 3.6=100 HD3 PRO 58 - H GLN 405 far 0 93 0 - 6.6-20.2 HA3 GLY 94 - H GLN 105 far 0 95 0 - 7.3-11.8 HA GLU 113 - H GLN 405 far 0 100 0 - 7.5-21.4 HD2 PRO 126 - H GLN 405 far 0 81 0 - 7.8-28.6 HA3 GLY 94 - H GLN 405 far 0 95 0 - 7.8-24.1 HA VAL 104 - H GLN 405 far 0 100 0 - 8.1-24.9 HD3 PRO 58 - H GLN 105 far 0 93 0 - 9.4-16.1 HA2 GLY 110 - H GLN 105 far 0 87 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.85 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.85: HA GLN 101 + H GLN 105 OK 85 85 100 100 3.2-4.7 738/637=79, 3597/1219=70, 3598/3577=58, 244/495=49...(7) HD3 PRO 109 - H GLN 105 far 15 85 18 - 5.0-7.3 Violated in 0 structures by 0.00 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 11 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.0-4.9 460/2.3=82, 5.4=75, ~3605=53, ~1215=52...(7) QA GLY 121 - HE21 GLN 405 poor 20 89 23 - 2.8-22.9 HA ILE 100 - HE21 GLN 405 far 2 89 3 - 5.5-22.0 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 6.7-10.0 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 7.3-19.5 HB3 SER 111 - HE21 GLN 405 far 0 100 0 - 7.5-24.3 QA GLY 127 - HE21 GLN 405 far 0 68 0 - 7.9-25.6 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 7.9-14.7 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 8.2-13.2 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.7-13.1 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 9.0-19.8 Violated in 0 structures by 0.00 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 + HE21 GLN 105 far 0 99 0 - 7.7-12.9 Violated in 20 structures by 5.67 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 13 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.1-5.2 5.4=100 QA GLY 121 - HE22 GLN 405 far 15 97 15 - 3.8-23.2 HA ILE 100 - HE22 GLN 405 far 4 73 5 - 4.6-21.9 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 6.5-12.9 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 6.7-20.2 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 6.8-9.6 HB3 SER 111 - HE22 GLN 405 far 0 99 0 - 7.1-25.4 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 7.6-13.6 HA GLN 105 - HE22 GLN 405 far 0 95 0 - 8.5-27.2 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 8.7-12.4 QA GLY 127 - HE22 GLN 405 far 0 85 0 - 8.9-26.1 HB3 SER 111 - HE22 GLN 105 far 0 99 0 - 9.8-14.8 QA GLY 127 - HE22 GLN 105 far 0 85 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.67: HA LEU 93 + HE22 GLN 105 OK 67 97 75 91 4.2-7.8 881/1231=73, 3.9/1230=68 HA2 GLY 94 - HE22 GLN 105 far 7 92 8 - 5.6-10.4 HD3 PRO 126 - HE22 GLN 405 far 0 97 0 - 7.2-29.4 HA2 GLY 94 - HE22 GLN 405 far 0 92 0 - 7.5-22.6 HA LEU 93 - HE22 GLN 405 far 0 97 0 - 8.5-21.8 Violated in 6 structures by 0.32 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLY 106 OK 98 98 100 100 4.2-5.9 1587/4.0=82, 513/4.6=71, 1588/4.7=62, 1586/5.6=53...(7) HA PRO 98 - H GLY 106 far 0 83 0 - 8.4-10.4 HA GLU 99 - H GLY 106 far 0 97 0 - 9.7-11.0 Violated in 15 structures by 0.21 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.3 2.5=100 QA GLY 121 - H GLY 406 far 7 100 8 - 2.5-23.5 QA GLY 127 - H GLY 406 far 2 100 3 - 4.1-27.1 QA GLY 127 - H GLY 106 far 0 100 0 - 6.6-19.9 QA GLY 121 - H GLY 106 far 0 100 0 - 9.8-11.3 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 9 assignments used, quality = 0.81: HA VAL 104 + H GLY 106 OK 81 85 100 95 3.4-4.0 528/490=73, 6.8=49, 3588/6.9=32, 8.2/522=25...(6) HD2 PRO 126 - H GLY 406 far 2 99 3 - 6.0-30.3 QA GLY 128 - H GLY 106 far 2 78 3 - 3.4-21.3 QA GLY 128 - H GLY 406 far 0 78 0 - 7.5-28.2 HA VAL 104 - H GLY 406 far 0 85 0 - 9.2-27.0 HD3 PRO 58 - H GLY 406 far 0 100 0 - 9.3-22.3 HA3 GLY 94 - H GLY 406 far 0 63 0 - 9.7-25.8 HD3 PRO 98 - H GLY 406 far 0 85 0 - 9.9-23.7 HA3 GLY 94 - H GLY 106 far 0 63 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.7-2.9 3.0=100 HA ARG 108 - H GLN 107 far 4 71 5 - 4.0-5.0 HA ARG 123 - H GLN 107 far 0 93 0 - 8.4-13.7 HA ARG 124 - H GLN 107 far 0 68 0 - 9.1-16.2 HA ARG 123 - H GLN 407 far 0 93 0 - 9.2-22.3 HA GLN 107 - H GLN 407 far 0 95 0 - 9.3-30.6 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 6.7-8.0 Violated in 20 structures by 3.58 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 7 assignments used, quality = 0.90: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.6=100 HA GLN 105 + H GLN 107 OK 45 100 50 89 3.2-4.5 3.6/490=39, 3.0/509=29, 500/491=27, 5.4/528=20...(11) QA GLY 121 - H GLN 407 far 2 100 3 - 2.7-22.3 QA GLY 127 - H GLN 407 far 0 100 0 - 5.8-28.3 QA GLY 127 - H GLN 107 far 0 100 0 - 6.7-20.8 HA GLN 105 - H GLN 407 far 0 100 0 - 8.6-29.3 QA GLY 121 - H GLN 107 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.41 A increased from 4.15 A): 1 out of 10 assignments used, quality = 0.83: HA VAL 104 + H GLN 107 OK 83 85 100 98 2.8-4.6 2.3/1235=49, 3.6/509=47, 524/490=40, 3588/1232=39...(13) QA GLY 128 - H GLN 107 far 2 78 3 - 4.6-21.4 HD3 PRO 98 - H GLN 407 far 0 85 0 - 7.5-22.4 HD2 PRO 126 - H GLN 407 far 0 99 0 - 8.7-29.2 HA3 GLY 94 - H GLN 407 far 0 63 0 - 8.9-25.0 HA GLU 113 - H GLN 407 far 0 87 0 - 9.1-21.7 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.3-10.4 QA GLY 128 - H GLN 407 far 0 78 0 - 9.6-29.9 HA VAL 104 - H GLN 407 far 0 85 0 - 9.6-26.6 HD2 PRO 97 - H GLN 407 far 0 100 0 - 9.8-19.3 Violated in 1 structures by 0.01 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.93: HD3 PRO 109 + H GLN 107 OK 93 97 100 96 3.4-5.0 4.8/491=61, 3616/3.3=59, 1.8/3707=37, 3708=35...(8) Violated in 2 structures by 0.02 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 103 - H GLN 107 poor 20 87 33 70 4.1-8.4 5.4/1235=37, 7.3/528=34, 8.3/509=24, 4007/1235=5 QD ARG 124 - H GLN 107 far 0 100 0 - 8.4-13.9 Violated in 17 structures by 0.88 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 3.04 A increased from 2.86 A): 1 out of 3 assignments used, quality = 0.92: H VAL 119 + H LEU 118 OK 92 100 100 92 1.8-3.0 3969/4239=28, 4.6=28, 1311/4.0=26, 4.6/1303=24...(14) H VAL 119 - H ARG 123 far 0 46 0 - 5.2-6.7 H VAL 119 - H LEU 418 far 0 100 0 - 8.0-15.6 Violated in 3 structures by 0.01 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.4-3.0 599=100, 807/1312=42, 806/3979=38, 4.3/3967=32...(16) H ASP 120 - H VAL 419 far 0 100 0 - 7.0-13.5 H ALA 55 - H VAL 419 far 0 98 0 - 9.2-19.7 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 = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 99 2.3-2.8 631=85, 2.9/1294=51, 982/1295=26, 1693/1695=24...(16) H GLN 59 - H ALA 117 far 0 85 0 - 3.8-8.8 H GLN 101 - H ALA 417 far 0 96 0 - 4.3-19.4 H GLN 59 - H ALA 417 far 0 85 0 - 5.0-10.7 H ALA 116 - H ALA 417 far 0 100 0 - 6.2-13.4 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 = 0.92: H GLU 114 + H ALA 115 OK 92 100 100 92 1.6-2.5 1277/1282=40, 1276/1281=26, 4.7=25, 535/543=21...(15) H LEU 118 - H ALA 115 far 0 100 0 - 4.5-5.5 H GLU 114 - H ALA 415 far 0 100 0 - 6.5-17.4 H LEU 118 - H ALA 415 far 0 100 0 - 7.8-18.1 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 1.6-2.9 536=86, 3827/1280=38, 1268/4.2=35, 543/534=30...(19) H GLY 110 - H GLU 414 far 0 100 0 - 4.6-21.0 H GLY 110 - H GLU 114 far 0 100 0 - 4.6-7.0 H GLU 113 - H GLU 414 far 0 99 0 - 7.4-15.8 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 1.6-2.9 535=99, 1280/3827=44, 4.2/1268=40, 534/543=34...(20) H LEU 118 - H GLU 113 far 0 100 0 - 7.1-8.8 H GLU 114 - H GLU 413 far 0 100 0 - 7.4-15.8 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 1.7-2.8 538=81, 4.0/1261=32, 3.6/553=31, 559/3.0=24...(18) H GLU 113 - H SER 111 far 0 99 0 - 3.9-6.0 H GLU 113 - H SER 411 far 0 99 0 - 5.6-17.9 H GLY 110 - H SER 411 far 0 100 0 - 8.5-24.3 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 1.7-2.8 537=99, 1261/4.0=37, 553/3.6=35, 3.0/559=29...(19) H GLN 107 - H GLY 110 far 0 92 0 - 6.9-8.6 H SER 111 - H GLY 410 far 0 99 0 - 8.5-24.3 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 4 assignments used, quality = 0.00: H GLU 114 + H GLY 110 far 12 100 13 - 4.6-7.0 H GLU 114 + H GLY 410 far 7 100 8 - 4.6-21.0 H LEU 118 + H GLY 410 far 2 98 3 - 5.6-22.0 H LEU 118 + H GLY 110 far 0 98 0 - 6.9-9.0 Violated in 18 structures by 0.77 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.50 A increased from 5.16 A): 1 out of 3 assignments used, quality = 0.69: H ALA 115 + H GLY 110 OK 69 95 73 100 2.9-6.1 1283/4.0=82, 542/537=80, 573/3.6=61, 3870/1252=58...(15) H ALA 115 - H GLY 410 far 2 95 3 - 5.5-21.4 H GLN 91 - H GLY 110 far 0 90 0 - 7.5-12.9 Violated in 13 structures by 0.46 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.50 A increased from 4.00 A): 1 out of 4 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.4-4.6 563=90, 3.4/3857=67, 534/542=65, 3869/1259=60...(14) H GLU 114 - H SER 411 far 2 100 3 - 4.4-19.6 H LEU 118 - H SER 411 far 0 100 0 - 6.4-20.9 H LEU 118 - H SER 111 far 0 100 0 - 7.3-8.3 Violated in 4 structures by 0.04 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.44 A increased from 4.17 A): 1 out of 6 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 2.4-4.2 566=97, 1282/3857=64, 1284/1263=64, 534/541=62...(18) H ALA 115 - H SER 411 far 0 100 0 - 5.6-19.9 H GLN 91 - H SER 111 far 0 73 0 - 6.0-11.9 H GLY 121 - H SER 411 far 0 73 0 - 8.3-21.0 H GLN 91 - H SER 411 far 0 73 0 - 9.3-19.6 H VAL 104 - H SER 111 far 0 73 0 - 9.6-12.5 Violated in 7 structures by 0.04 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.74 A increased from 4.47 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.7-4.7 534/535=88, 564=67, 3804/3.5=61, 565/634=54...(19) H GLN 91 - H GLU 413 far 7 73 10 - 4.1-17.1 H ALA 115 - H GLU 413 far 0 100 0 - 6.5-15.9 H GLN 91 - H GLU 113 far 0 73 0 - 6.9-10.4 Violated in 1 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 5.49 A increased from 4.88 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.2-5.4 634=100, 565/543=79, 2.9/1271=73, 3805/3.5=69...(13) H LEU 89 - H GLU 113 far 15 100 15 - 5.5-8.0 H LEU 89 - H GLU 413 far 0 100 0 - 6.1-14.5 H ALA 116 - H GLU 413 far 0 100 0 - 6.9-13.8 H GLN 59 - H GLU 113 far 0 85 0 - 7.3-11.4 H GLN 59 - H GLU 413 far 0 85 0 - 7.6-13.0 H GLN 101 - H GLU 413 far 0 96 0 - 8.7-20.8 H LEU 68 - H GLU 113 far 0 100 0 - 9.3-15.5 Violated in 2 structures by 0.02 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 5.12 A increased from 4.55 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 3.9-5.1 3.0/550=86, 3732/549=80, 572/535=64, 3.8/3816=56...(10) HA SER 111 - H GLU 413 far 10 100 10 - 4.5-16.4 Violated in 0 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 13 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.7-2.9 2.9=100 HD3 PRO 112 + H GLU 113 OK 45 100 48 96 3.8-4.0 1.8/549=57, 2.3/3814=31, 2.3/3812=31, 3762/550=27...(15) HA3 GLY 94 - H GLU 413 far 2 95 3 - 1.9-20.6 HD3 PRO 112 - H GLU 413 far 0 100 0 - 4.8-14.2 HA LEU 62 - H GLU 113 far 0 83 0 - 5.2-8.9 HA GLU 113 - H GLU 413 far 0 100 0 - 5.7-13.8 HA2 GLY 110 - H GLU 413 far 0 87 0 - 6.6-20.8 HA ARG 66 - H GLU 113 far 0 100 0 - 6.9-12.1 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.1-8.9 HD2 PRO 97 - H GLU 413 far 0 89 0 - 7.1-18.6 HA LEU 62 - H GLU 413 far 0 83 0 - 7.6-13.8 HD3 PRO 58 - H GLU 413 far 0 93 0 - 8.5-14.9 HA VAL 104 - H GLU 413 far 0 100 0 - 9.7-20.5 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 1 out of 11 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.1-3.6 3.5=100 HB3 SER 111 - H GLU 113 far 14 92 15 - 3.9-5.2 HA GLN 91 - H GLU 413 far 5 98 5 - 3.1-18.8 HA PHE 92 - H GLU 413 far 2 93 3 - 4.0-14.1 HA PRO 112 - H GLU 413 far 0 100 0 - 4.6-13.1 HA GLN 59 - H GLU 113 far 0 76 0 - 4.8-9.8 HA GLN 59 - H GLU 413 far 0 76 0 - 6.9-11.6 HA PHE 92 - H GLU 113 far 0 93 0 - 7.0-10.1 HB3 SER 111 - H GLU 413 far 0 92 0 - 7.2-17.8 HA GLN 105 - H GLU 413 far 0 100 0 - 7.2-22.0 HA GLN 91 - H GLU 113 far 0 98 0 - 9.2-12.5 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 7 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-3.0 2.3/3814=44, 2.3/3812=43, 3815=42, 3763/550=40...(14) HA ALA 63 - H GLU 113 far 0 71 0 - 4.4-10.7 HA ALA 63 - H GLU 413 far 0 71 0 - 5.0-13.9 HA GLN 64 - H GLU 413 far 0 99 0 - 6.1-16.7 HD2 PRO 112 - H GLU 413 far 0 99 0 - 6.3-15.0 HA GLN 64 - H GLU 113 far 0 99 0 - 8.2-14.5 HA TYR 52 - H GLU 413 far 0 71 0 - 8.7-19.4 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.97: HB2 SER 111 + H GLU 113 OK 97 100 100 97 2.2-4.2 3736=69, 3763/549=46, 3.0/545=39, 3728/5.6=29...(9) HA ALA 61 - H GLU 413 far 0 100 0 - 5.9-16.3 HB2 SER 111 - H GLU 413 far 0 100 0 - 7.3-16.8 HB THR 56 - H GLU 413 far 0 81 0 - 7.6-20.8 HA ARG 108 - H GLU 413 far 0 100 0 - 8.6-23.6 HA ALA 61 - H GLU 113 far 0 100 0 - 8.9-13.1 Violated in 3 structures by 0.06 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.8-2.9 3.0=100 HA SER 111 - H SER 411 far 0 100 0 - 8.7-21.2 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.35 A increased from 3.87 A): 1 out of 3 assignments used, quality = 0.97: HA PRO 109 + H SER 111 OK 97 97 100 100 3.7-4.8 2.3/1261=81, 3.6/537=72, 2.3/3702=58, 3856/3857=48...(14) HA ALA 95 - H SER 411 far 0 73 0 - 5.0-19.9 HA PRO 109 - H SER 411 far 0 97 0 - 8.9-24.9 Violated in 2 structures by 0.03 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.93 A increased from 3.70 A): 1 out of 5 assignments used, quality = 1.00: HB2 SER 111 + H SER 111 OK 100 100 100 100 3.3-4.0 3.8=100 HA ARG 108 - H SER 111 far 0 100 0 - 6.1-7.3 HB2 SER 111 - H SER 411 far 0 100 0 - 6.3-21.2 HA ARG 108 - H SER 411 far 0 100 0 - 9.1-28.2 HA GLN 107 - H SER 111 far 0 90 0 - 9.3-10.4 Violated in 1 structures by 0.00 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 114 + H SER 411 far 5 100 5 - 3.0-20.7 HA GLU 114 + H SER 111 far 0 100 0 - 5.1-6.4 HA GLU 85 + H SER 111 far 0 98 0 - 7.9-11.0 HA LEU 96 + H SER 411 far 0 90 0 - 8.3-18.4 HA ALA 63 + H SER 111 far 0 85 0 - 9.7-14.9 Violated in 19 structures by 1.49 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 11 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.4-3.1 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.8-5.3 HA PHE 92 - H SER 111 far 0 100 0 - 6.8-11.6 HB3 SER 111 - H SER 411 far 0 100 0 - 7.3-22.1 HA GLN 105 - H SER 111 far 0 83 0 - 7.3-10.5 HA GLN 91 - H SER 111 far 0 73 0 - 7.4-13.5 QA GLY 121 - H SER 411 far 0 89 0 - 7.6-20.9 HA PRO 112 - H SER 411 far 0 93 0 - 7.6-17.6 HA GLN 105 - H SER 411 far 0 83 0 - 7.6-25.9 HA GLN 91 - H SER 411 far 0 73 0 - 8.0-20.5 HA PHE 92 - H SER 411 far 0 100 0 - 8.7-16.4 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 1 out of 12 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.0-3.4 3.5=100 HA GLU 113 - H SER 411 far 2 87 3 - 3.8-17.0 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.7-5.1 HA3 GLY 94 - H SER 411 far 0 63 0 - 4.8-20.7 HA GLU 113 - H SER 111 far 0 87 0 - 6.6-7.8 HD2 PRO 97 - H SER 411 far 0 100 0 - 7.6-20.3 HA2 GLY 110 - H SER 411 far 0 100 0 - 8.1-25.6 HA3 GLY 94 - H SER 111 far 0 63 0 - 8.1-14.2 HA VAL 104 - H SER 111 far 0 85 0 - 8.1-10.9 HD3 PRO 98 - H SER 411 far 0 85 0 - 8.3-23.2 HD3 PRO 112 - H SER 411 far 0 97 0 - 8.7-19.2 HA ARG 48 - H SER 111 far 0 87 0 - 9.9-20.3 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 4.5-5.2 3.0/537=96, 6.4=53, ~3722=44, 3737/1258=33...(7) HA SER 111 - H GLY 410 far 0 90 0 - 8.5-23.0 Violated in 1 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 3 assignments used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.2-3.6 3.6=100 HA ALA 95 - H GLY 410 far 0 73 0 - 6.5-19.1 HA PRO 109 - H GLY 410 far 0 97 0 - 8.0-26.3 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.6 2.9=100 HA ARG 108 - H GLY 110 poor 16 85 40 47 3.4-5.4 5.7/1256=17, 5.7/1254=16, 6.6=14, 3635/8.8=6 HB2 SER 111 - H GLY 110 far 0 95 0 - 4.9-6.3 HB2 SER 111 - H GLY 410 far 0 95 0 - 5.8-22.9 HA3 GLY 110 - H GLY 410 far 0 90 0 - 8.6-26.6 HA ARG 108 - H GLY 410 far 0 85 0 - 9.7-29.9 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 11 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.8-3.0 2.9=100 HA GLU 113 - H GLY 410 far 0 87 0 - 4.4-19.0 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.3-7.1 HA VAL 104 - H GLY 110 far 0 85 0 - 6.7-9.9 HA3 GLY 94 - H GLY 410 far 0 63 0 - 6.8-22.4 HA3 GLY 94 - H GLY 110 far 0 63 0 - 7.7-13.6 HA GLU 113 - H GLY 110 far 0 87 0 - 7.8-10.3 HD3 PRO 98 - H GLY 410 far 0 85 0 - 7.9-22.9 HD2 PRO 97 - H GLY 410 far 0 100 0 - 8.0-21.5 HD3 PRO 112 - H GLY 410 far 0 97 0 - 9.0-21.0 HA2 GLY 110 - H GLY 410 far 0 100 0 - 10.0-27.4 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.66 A increased from 3.92 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.4-4.6 541=100, 3857/3.4=70, 542/534=69, 1259/3869=62...(14) H SER 111 - H GLU 414 far 2 100 3 - 4.4-19.6 H GLN 107 - H GLU 414 far 0 99 0 - 8.9-24.1 Violated in 1 structures by 0.01 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.67 A increased from 4.15 A): 2 out of 4 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.7-4.7 543=95, 536/534=86, 3.5/3804=62, 634/565=53...(19) H GLY 110 + H ALA 115 OK 48 97 50 100 2.9-6.1 4.0/1283=70, 537/542=63, 4.0/3704=58, 540=56...(15) H GLY 110 - H ALA 415 far 0 97 0 - 5.5-21.4 H GLU 113 - H ALA 415 far 0 100 0 - 6.5-15.9 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 7 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.3-2.9 630=87, 982/2.9=50, 3874/3.6=37, 2.9/1285=31...(17) H ALA 116 - H ALA 415 far 0 100 0 - 5.9-15.1 H GLN 59 - H ALA 115 far 0 85 0 - 6.9-11.1 H GLN 59 - H ALA 415 far 0 85 0 - 7.1-13.1 H LEU 89 - H ALA 115 far 0 100 0 - 7.9-9.8 H GLN 101 - H ALA 415 far 0 96 0 - 8.0-18.5 H LEU 89 - H ALA 415 far 0 100 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 4.48 A increased from 3.98 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 2.4-4.2 542=100, 3857/1282=66, 1263/1284=65, 541/534=64...(18) H SER 111 - H ALA 415 far 0 100 0 - 5.6-19.9 H GLN 107 - H ALA 115 far 0 99 0 - 8.3-10.1 H GLN 107 - H ALA 415 far 0 99 0 - 9.7-24.0 Violated in 5 structures by 0.03 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 5.09 A increased from 4.07 A): 2 out of 14 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 4.0-5.2 3.6/534=92, 2.9/543=74, 3842/1285=72, 3837/4310=66...(18) HD3 PRO 112 + H ALA 115 OK 39 100 40 97 5.3-5.9 3.6/3804=71, 4.8/542=56, 3816/543=46, 8.2/534=24...(7) HA GLU 113 - H ALA 415 far 17 100 18 - 4.7-15.1 HA3 GLY 94 - H ALA 415 far 17 95 18 - 1.8-20.0 HD2 PRO 97 - H ALA 415 far 2 89 3 - 4.4-17.0 HA2 GLY 110 - H ALA 115 far 2 87 3 - 5.6-7.3 HA2 GLY 110 - H ALA 415 far 0 87 0 - 6.2-23.0 HA VAL 104 - H ALA 115 far 0 100 0 - 6.7-9.8 HD3 PRO 58 - H ALA 415 far 0 93 0 - 7.0-14.7 HA LEU 62 - H ALA 115 far 0 83 0 - 7.1-10.3 HD3 PRO 112 - H ALA 415 far 0 100 0 - 7.5-16.9 HA3 GLY 94 - H ALA 115 far 0 95 0 - 8.6-13.1 HD3 PRO 58 - H ALA 115 far 0 93 0 - 8.9-13.0 HA VAL 104 - H ALA 415 far 0 100 0 - 9.3-21.1 Violated in 1 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 114 - H ALA 415 far 0 100 0 - 5.1-18.5 HA LEU 96 - H ALA 415 far 0 76 0 - 5.1-16.2 HA ALA 63 - H ALA 115 far 0 96 0 - 8.2-13.4 HD2 PRO 58 - H ALA 415 far 0 100 0 - 8.6-14.1 HD2 PRO 58 - H ALA 115 far 0 100 0 - 8.8-12.5 HA ALA 63 - H ALA 415 far 0 96 0 - 8.8-17.3 HA LEU 96 - H ALA 115 far 0 76 0 - 8.9-13.3 HA GLU 85 - H ALA 115 far 0 90 0 - 9.2-11.2 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 16 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.7-2.9 3.0=100 HA ALA 116 - H ALA 115 far 0 71 0 - 4.6-5.4 HA GLN 59 - H ALA 115 far 0 99 0 - 5.3-10.2 HA LEU 89 - H ALA 115 far 0 93 0 - 6.1-7.7 HA GLN 105 - H ALA 415 far 0 73 0 - 6.2-22.7 HA GLN 59 - H ALA 415 far 0 99 0 - 6.6-12.8 HA GLN 91 - H ALA 415 far 0 83 0 - 6.8-19.0 HA ALA 116 - H ALA 415 far 0 71 0 - 6.9-13.7 HA ALA 115 - H ALA 415 far 0 95 0 - 7.1-18.2 HA GLN 105 - H ALA 115 far 0 73 0 - 7.4-10.0 QA GLY 121 - H ALA 415 far 0 65 0 - 7.9-16.9 HA LEU 89 - H ALA 415 far 0 93 0 - 8.0-17.0 QA GLY 121 - H ALA 115 far 0 65 0 - 8.9-11.1 HA GLN 91 - H ALA 115 far 0 83 0 - 9.4-12.7 QA GLY 106 - H ALA 415 far 0 100 0 - 9.8-23.4 QA GLY 106 - H ALA 115 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 1 out of 10 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 3.0=100 HA ALA 63 - H GLU 114 far 0 100 0 - 6.1-13.0 HA GLU 114 - H GLU 414 far 0 97 0 - 7.1-19.1 HA ALA 63 - H GLU 414 far 0 100 0 - 7.8-16.3 HA GLU 85 - H GLU 114 far 0 73 0 - 8.0-10.4 HA GLN 64 - H GLU 414 far 0 76 0 - 8.4-18.6 HA TYR 52 - H GLU 414 far 0 100 0 - 9.1-19.8 HD2 PRO 58 - H GLU 414 far 0 99 0 - 9.2-14.7 HD2 PRO 58 - H GLU 114 far 0 99 0 - 9.3-14.1 HA GLU 85 - H GLU 414 far 0 73 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 15 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 2.9-3.5 3.6=100 HA3 GLY 94 - H GLU 414 far 7 99 8 - 2.6-21.2 HD2 PRO 97 - H GLU 414 far 0 73 0 - 4.6-18.5 HA2 GLY 110 - H GLU 414 far 0 71 0 - 4.7-22.6 HD3 PRO 112 - H GLU 114 far 0 96 0 - 4.8-5.6 HA GLU 113 - H GLU 414 far 0 100 0 - 5.7-15.4 HD3 PRO 112 - H GLU 414 far 0 96 0 - 6.1-16.4 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.6-7.6 HA LEU 62 - H GLU 114 far 0 95 0 - 6.7-10.5 HD3 PRO 58 - H GLU 414 far 0 81 0 - 7.7-15.0 HA VAL 104 - H GLU 414 far 0 100 0 - 8.4-21.7 HA VAL 104 - H GLU 114 far 0 100 0 - 8.8-11.7 HD3 PRO 58 - H GLU 114 far 0 81 0 - 9.2-14.4 HA ARG 66 - H GLU 114 far 0 99 0 - 9.6-14.2 HA LEU 62 - H GLU 414 far 0 95 0 - 10.0-14.6 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 4.5-5.1 3.0/541=79, 545/535=64, 4.8/3803=47, ~3857=43...(13) HA SER 111 - H GLU 414 far 5 100 5 - 4.7-18.4 Violated in 2 structures by 0.01 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 5.50 A increased from 4.43 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + H ALA 115 OK 100 100 100 100 4.0-5.6 2.3/1283=100, 2.3/3704=91, 3856/1282=80, 3867/3870=69...(14) HA PRO 109 - H ALA 415 far 0 100 0 - 8.4-22.3 Violated in 3 structures by 0.01 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.99 A increased from 2.52 A): 1 out of 4 assignments used, quality = 0.89: H LEU 118 + H ALA 117 OK 89 100 100 90 1.8-2.9 1694/1695=50, 4.6=28, 3912/1293=25, 3916/1297=16...(13) H GLU 114 - H ALA 117 far 0 98 0 - 4.1-5.5 H LEU 118 - H ALA 417 far 0 100 0 - 7.6-15.9 H GLU 114 - H ALA 417 far 0 98 0 - 8.2-16.5 Violated in 4 structures by 0.03 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 13 assignments used, quality = 0.40: HA GLU 113 + H ALA 117 OK 40 71 60 94 3.9-6.2 3842/1294=51, 975/533=43, 5.4/577=34, 1696/2.9=31...(9) HD2 PRO 97 - H ALA 417 far 2 100 3 - 1.4-17.1 HD3 PRO 58 - H ALA 417 far 2 99 3 - 4.0-12.0 HD3 PRO 58 - H ALA 117 far 0 99 0 - 5.3-10.5 HA2 GLY 110 - H ALA 417 far 0 100 0 - 5.5-21.6 HD3 PRO 98 - H ALA 417 far 0 96 0 - 6.0-22.2 HA VAL 104 - H ALA 117 far 0 68 0 - 6.4-8.7 HA GLU 54 - H ALA 417 far 0 99 0 - 6.7-17.6 HA GLU 113 - H ALA 417 far 0 71 0 - 6.8-14.4 HA VAL 104 - H ALA 417 far 0 68 0 - 7.0-18.7 HD3 PRO 112 - H ALA 417 far 0 89 0 - 7.9-16.2 HD3 PRO 112 - H ALA 117 far 0 89 0 - 8.4-9.5 HA2 GLY 110 - H ALA 117 far 0 100 0 - 9.4-10.9 Violated in 18 structures by 0.97 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.98: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.2-3.5 3.6=100 HA ALA 115 + H ALA 117 OK 52 73 73 97 3.1-4.6 3.6/533=58, 2.1/1295=47, 5.0/1294=36, 5.4/577=26...(13) HA ALA 115 - H ALA 417 far 0 73 0 - 4.7-16.2 HA ALA 116 - H ALA 417 far 0 96 0 - 5.3-11.6 HD2 PRO 98 - H ALA 417 far 0 92 0 - 6.2-22.9 HA LEU 89 - H ALA 117 far 0 76 0 - 8.2-10.6 HA LEU 89 - H ALA 417 far 0 76 0 - 8.6-17.2 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 4.39 A increased from 3.70 A): 1 out of 10 assignments used, quality = 0.68: HA GLU 114 + H ALA 117 OK 68 73 98 95 3.2-4.1 3874/533=54, 4.9/1295=38, 5.4/575=38, 2062/1296=26...(8) HA ALA 102 - H ALA 417 far 2 81 3 - 5.0-23.3 HD2 PRO 58 - H ALA 417 far 0 83 0 - 5.3-12.0 HD2 PRO 58 - H ALA 117 far 0 83 0 - 5.5-9.9 HA TYR 52 - H ALA 417 far 0 97 0 - 7.5-18.3 HD2 PRO 112 - H ALA 117 far 0 78 0 - 7.7-9.2 HA ALA 63 - H ALA 117 far 0 97 0 - 7.9-14.0 HD2 PRO 112 - H ALA 417 far 0 78 0 - 8.7-17.0 HA GLU 114 - H ALA 417 far 0 73 0 - 8.8-17.4 HA TYR 52 - H ALA 117 far 0 97 0 - 8.9-14.2 Violated in 7 structures by 0.12 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 9 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.9 3.0=100 HA2 GLY 57 - H ALA 417 far 2 81 3 - 2.2-13.9 HA THR 56 - H ALA 417 far 0 73 0 - 4.1-18.0 HA GLU 60 - H ALA 417 far 0 99 0 - 4.5-15.5 HA2 GLY 57 - H ALA 117 far 0 81 0 - 6.4-12.6 HA ALA 117 - H ALA 417 far 0 96 0 - 6.5-13.9 HA GLU 60 - H ALA 117 far 0 99 0 - 7.0-13.4 HA GLU 53 - H ALA 417 far 0 100 0 - 9.1-20.2 HA THR 56 - H ALA 117 far 0 73 0 - 10.0-16.6 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.77 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.86: H ARG 44 + H ALA 42 OK 86 87 100 99 3.9-4.7 160/3.6=73, 121/4.6=61, 6.0/700=47, 716/5.8=47...(8) Violated in 0 structures by 0.00 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 5 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.9 2.9=100 HA2 GLY 39 + H ALA 42 OK 22 97 35 64 3.5-4.9 1504/2.9=28, ~1510=19, ~646=14, 1511/6.6=10...(8) HA ALA 43 - H ALA 42 far 0 100 0 - 5.0-5.4 HA LEU 68 - H ALA 342 far 0 92 0 - 9.2-23.8 HA LEU 68 - H ALA 42 far 0 92 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 5.50 A increased from 4.92 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.4-6.0 3973/1312=95, 3977/3979=72, 131=67, 165/1314=62...(13) QE PHE 92 - H VAL 419 far 0 99 0 - 7.0-11.0 Violated in 6 structures by 0.09 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 4.50 A increased from 3.60 A): 2 out of 10 assignments used, quality = 0.93: HA ALA 116 + H VAL 119 OK 79 87 98 94 3.1-4.8 3883/3969=43, 2136/2171=33, 1759/3979=31, 624/599=29...(11) HA ALA 115 + H VAL 119 OK 66 99 70 95 2.3-5.7 3942/5.0=52, 3937/5.0=47, 586/531=41, 3888/4.8=36...(7) HA GLN 59 - H VAL 119 far 0 95 0 - 6.1-10.9 QA GLY 106 - H VAL 119 far 0 98 0 - 7.5-10.3 HA GLN 59 - H VAL 419 far 0 95 0 - 8.2-13.8 QA GLY 106 - H VAL 419 far 0 98 0 - 8.3-21.4 HA ALA 116 - H VAL 419 far 0 87 0 - 8.3-11.9 HA ALA 115 - H VAL 419 far 0 99 0 - 8.6-16.7 QA GLY 127 - H VAL 119 far 0 71 0 - 8.7-16.7 QA GLY 127 - H VAL 419 far 0 71 0 - 9.5-24.1 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 8 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.2-3.6 3.6=100 HA2 GLY 57 - H VAL 419 far 0 100 0 - 4.6-15.8 HA2 GLY 57 - H VAL 119 far 0 100 0 - 6.2-12.4 HA ARG 103 - H VAL 119 far 0 71 0 - 6.8-9.2 HA GLU 60 - H VAL 419 far 0 90 0 - 7.8-18.2 HA LEU 118 - H VAL 419 far 0 92 0 - 8.5-16.2 HA GLU 60 - H VAL 119 far 0 90 0 - 9.6-14.7 HA ARG 103 - H VAL 419 far 0 71 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 4.19 A increased from 3.72 A): 2 out of 15 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 99 99 100 99 2.8-4.3 3942/3921=64, 3937/3916=58, 3895=49, 3888/3912=38...(13) HA ALA 116 + H LEU 118 OK 64 87 75 98 3.3-5.5 3.6/574=72, 4.9/1304=47, 3895=34, 584/531=30...(12) HA GLN 59 - H LEU 118 far 0 95 0 - 5.7-11.3 HA ALA 115 - H LEU 418 far 0 99 0 - 6.0-18.3 QA GLY 127 - H ARG 423 far 0 27 0 - 6.1-24.2 QA GLY 106 - H LEU 418 far 0 98 0 - 7.0-22.4 QA GLY 127 - H ARG 123 far 0 27 0 - 7.2-12.8 HA ALA 116 - H LEU 418 far 0 87 0 - 7.3-13.4 QA GLY 106 - H ARG 423 far 0 43 0 - 7.5-23.1 HA ALA 116 - H ARG 123 far 0 35 0 - 8.0-9.7 HA ALA 115 - H ARG 123 far 0 45 0 - 8.1-11.7 HA GLN 59 - H LEU 418 far 0 95 0 - 8.5-13.2 QA GLY 106 - H LEU 118 far 0 98 0 - 8.6-10.6 QA GLY 127 - H LEU 118 far 0 71 0 - 8.8-18.9 QA GLY 106 - H ARG 123 far 0 43 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 7 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 427 far 2 65 3 - 4.6-28.0 QA GLY 106 - H GLY 127 far 2 65 3 - 5.3-19.6 QA GLY 121 - H GLY 427 far 0 100 0 - 6.8-25.3 QA GLY 121 - H GLY 127 far 0 100 0 - 8.0-15.3 HA GLN 105 - H GLY 427 far 0 100 0 - 8.4-29.7 HA GLN 105 - H GLY 127 far 0 100 0 - 9.9-22.2 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 4.10 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.99: H ARG 124 + H GLU 125 OK 99 99 100 100 1.8-4.3 590=81, 3.0/605=75, 1337/1334=45, 1338/4.3=43...(9) Violated in 2 structures by 0.01 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-4.3 589=99, 605/3.0=82, 1334/1337=51, 4.3/1338=50...(9) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 4.08 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.96: H ARG 123 + H ARG 124 OK 96 96 100 100 2.8-4.1 609=95, 3.0/608=42, 1300/4.0=38, 3565/5.3=35...(17) H LEU 118 - H ARG 424 far 0 89 0 - 9.9-19.6 Violated in 1 structures by 0.00 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 1.9-2.7 617=82, 1318/1324=30, 597/594=29, 3.6/614=29...(14) H VAL 104 - H LEU 422 far 0 100 0 - 4.8-20.1 H VAL 104 - H LEU 122 far 0 100 0 - 5.6-7.6 H ALA 115 - H LEU 122 far 0 73 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.93: H ARG 123 + H LEU 122 OK 93 96 100 98 2.0-2.8 603=75, 4.6/1326=27, 3989/1324=26, 611/2.9=25...(15) H LEU 118 - H LEU 122 far 0 89 0 - 5.2-6.8 Violated in 1 structures by 0.01 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.5-4.1 597/592=82, 3.0/614=67, 3.6/616=62, 3614/2.5=61...(10) H ALA 55 - H LEU 422 far 0 98 0 - 8.8-20.5 Violated in 1 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.0-2.8 597=100, 1494/1493=45, 804/4.3=40, 594/592=36...(13) H ALA 55 - H GLY 421 far 0 98 0 - 6.6-19.4 H ASP 120 - H GLY 421 far 0 100 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.0-2.8 596=79, 1493/1494=39, 4.3/804=34, 592/594=30...(10) H VAL 104 - H ASP 420 far 0 100 0 - 5.2-18.3 H VAL 104 - H ASP 120 far 0 100 0 - 5.9-8.2 H ALA 115 - H ASP 120 far 0 73 0 - 7.0-8.6 H ALA 115 - H ASP 420 far 0 73 0 - 8.9-15.3 H GLY 121 - H ASP 420 far 0 100 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.4-3.0 532=91, 3969/807=39, 3979/806=35, 3967/4.3=30...(14) H VAL 119 - H ASP 420 far 0 100 0 - 7.0-13.5 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 11 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 2.8-3.5 3.6=100 HD2 PRO 97 - H ALA 355 far 2 83 3 - 3.1-16.4 HA GLU 54 - H ALA 355 far 0 99 0 - 5.6-15.9 HD3 PRO 98 - H ALA 355 far 0 100 0 - 5.7-20.6 HD2 PRO 97 - H ALA 55 far 0 83 0 - 5.8-8.4 QA GLY 128 - H ALA 355 far 0 100 0 - 6.7-27.9 HD3 PRO 98 - H ALA 55 far 0 100 0 - 6.7-13.2 HD3 PRO 58 - H ALA 355 far 0 76 0 - 7.5-15.1 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.6-8.5 QA GLY 128 - H ALA 55 far 0 100 0 - 7.9-23.1 HD2 PRO 126 - H ALA 55 far 0 90 0 - 8.4-21.3 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 + H ALA 355 far 0 68 0 - 5.0-19.7 HA PRO 97 + H ALA 55 far 0 68 0 - 6.6-11.7 HA HIS 51 + H ALA 355 far 0 92 0 - 6.8-19.7 HA HIS 51 + H ALA 55 far 0 92 0 - 9.4-10.4 Violated in 20 structures by 3.29 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.0-2.8 593=96, 1326/4.6=32, 2.9/611=30, 1327/4.6=28...(15) HE21 GLN 101 - H LEU 418 far 3 26 10 - 1.3-20.1 HE21 GLN 59 - H LEU 118 far 0 22 0 - 4.4-9.8 HE21 GLN 59 - H LEU 418 far 0 22 0 - 4.6-14.2 H LEU 122 - H LEU 118 far 0 46 0 - 5.2-6.8 HE21 GLN 59 - H ARG 123 far 0 60 0 - 6.0-13.0 HE21 GLN 101 - H ARG 423 far 0 68 0 - 6.7-21.4 HE21 GLN 59 - H ARG 423 far 0 60 0 - 8.5-17.4 HE21 GLN 64 - H LEU 418 far 0 46 0 - 9.7-20.0 HE21 GLN 101 - H ARG 123 far 0 68 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.32 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.92: HA ARG 124 + H GLU 125 OK 92 97 100 96 2.1-3.3 3.6=80, 3.0/589=40, 573/4.3=33, 5.6/1334=20...(6) Violated in 0 structures by 0.00 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 5.05 A increased from 4.75 A): 1 out of 5 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.3-4.8 4.8=100 HA VAL 104 - H GLU 125 far 0 100 0 - 7.6-12.5 HA GLU 54 - H GLU 125 far 0 57 0 - 7.8-15.8 HD3 PRO 58 - H GLU 125 far 0 93 0 - 9.0-17.9 HD2 PRO 97 - H GLU 125 far 0 89 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.97: HA ARG 123 + H ARG 124 OK 90 93 100 97 2.2-3.5 3.6=81, 3.0/609=41, 4034/5.3=21, 1232/5.3=20...(12) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 4.02 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.99: H ARG 124 + H ARG 123 OK 99 99 100 100 2.8-4.1 591=90, 608/3.0=41, 4.0/1300=38, 3079/5.1=33...(17) H ARG 108 - H LEU 418 far 0 43 0 - 5.3-24.2 H ARG 108 - H LEU 118 far 0 43 0 - 6.8-9.1 H ARG 108 - H ARG 123 far 0 98 0 - 9.8-13.8 H ARG 124 - H LEU 418 far 0 45 0 - 9.9-19.6 H ARG 108 - H ARG 423 far 0 98 0 - 9.9-23.7 Violated in 2 structures by 0.01 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.49 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.95: HA ASP 120 + H ARG 123 OK 95 99 98 98 3.1-4.7 614/593=60, 4027/612=54, 4031/3.4=51, 4035/4044=49...(10) HA GLU 125 - H ARG 123 far 0 85 0 - 5.2-9.4 HA ASP 120 - H LEU 118 far 0 45 0 - 6.3-7.3 HA ASP 120 - H ARG 423 far 0 99 0 - 8.6-16.4 HA ASP 120 - H LEU 418 far 0 45 0 - 9.3-14.4 Violated in 1 structures by 0.06 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 15 assignments used, quality = 1.00: HA LEU 122 + H ARG 123 OK 95 100 100 95 2.8-3.6 3.6=58, 2.9/593=44, 3.0/1884=25, 3.0/1881=24...(13) HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 3.0=100 HA ARG 108 - H LEU 418 far 0 46 0 - 5.5-25.2 HA LEU 122 - H LEU 118 far 0 46 0 - 6.9-9.3 HA GLN 107 - H LEU 118 far 0 37 0 - 7.4-8.6 HB THR 56 - H LEU 418 far 0 32 0 - 7.6-20.7 HA ARG 123 - H LEU 418 far 0 38 0 - 7.7-17.7 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.0-10.4 HA ARG 108 - H ARG 423 far 0 100 0 - 8.0-24.8 HA GLN 107 - H LEU 418 far 0 37 0 - 8.3-24.6 HA ARG 108 - H LEU 118 far 0 46 0 - 8.3-10.2 HA GLN 107 - H ARG 123 far 0 90 0 - 8.6-13.1 HA ARG 123 - H LEU 118 far 0 38 0 - 8.9-10.7 HB2 SER 111 - H LEU 418 far 0 46 0 - 9.7-20.9 HB THR 56 - H ARG 423 far 0 81 0 - 9.8-22.6 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.5-4.1 2.5/3565=79, 1235/3.0=75, 4041=71, 2.3/1300=62...(18) QD ARG 123 - H ARG 423 far 0 99 0 - 7.0-14.1 QD ARG 123 - H LEU 418 far 0 45 0 - 7.4-14.6 QD ARG 123 - H LEU 118 far 0 45 0 - 7.6-9.0 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 6 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 2.9=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.5-5.1 HA ARG 108 - H LEU 422 far 0 100 0 - 5.8-24.9 HA GLN 107 - H LEU 422 far 0 98 0 - 8.1-23.2 HA GLN 107 - H LEU 122 far 0 98 0 - 8.3-11.1 HA ARG 123 - H LEU 422 far 0 99 0 - 8.5-17.3 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 3 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 3.4-4.7 3.6/592=74, 3.0/594=61, 610/593=56, 3.0/1323=45...(17) HA GLU 125 - H LEU 122 far 0 68 0 - 5.5-11.0 HA ASP 120 - H LEU 422 far 0 100 0 - 9.9-16.1 Violated in 2 structures by 0.02 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.6-2.9 2.5=100 HA GLN 105 - H LEU 422 far 2 98 3 - 3.0-23.9 QA GLY 127 - H LEU 422 far 0 100 0 - 5.8-23.5 QA GLY 106 - H LEU 422 far 0 95 0 - 6.2-22.9 QA GLY 127 - H LEU 122 far 0 100 0 - 6.5-14.7 HA ALA 115 - H LEU 122 far 0 63 0 - 7.1-10.2 QA GLY 121 - H LEU 422 far 0 96 0 - 8.5-16.1 QA GLY 106 - H LEU 122 far 0 95 0 - 8.6-10.6 HA ALA 115 - H LEU 422 far 0 63 0 - 8.7-18.2 HA GLN 59 - H LEU 122 far 0 98 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 4.20 A increased from 3.73 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H LEU 122 OK 100 100 100 100 2.9-4.2 3963=69, 4006/3995=64, 4002/1324=63, 3.6/594=49...(14) HA VAL 119 - H LEU 422 far 0 100 0 - 9.0-17.0 Violated in 2 structures by 0.01 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 1.9-2.7 592=100, 1324/1318=35, 594/597=34, 614/3.6=33...(14) HE21 GLN 101 - H GLY 421 far 0 68 0 - 4.9-21.9 HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.2-9.7 HE21 GLN 59 - H GLY 421 far 0 60 0 - 7.9-14.7 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.2-3.6 3.6=100 HA ASP 120 - H GLY 421 far 0 99 0 - 8.8-15.0 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 8 assignments used, quality = 0.92: HA LEU 118 + H GLY 121 OK 92 99 98 96 3.0-3.9 1857=65, 4004/1318=30, 4.5/1320=28, 5.3/621=24...(13) HA2 GLY 57 - H GLY 421 far 2 99 3 - 4.1-15.7 HA2 GLY 57 - H GLY 121 far 0 99 0 - 5.0-12.7 HA ARG 103 - H GLY 421 far 0 87 0 - 6.6-23.3 HA ARG 103 - H GLY 121 far 0 87 0 - 8.9-11.4 HA GLU 60 - H GLY 121 far 0 76 0 - 9.4-15.8 HA LEU 118 - H GLY 421 far 0 99 0 - 9.4-15.7 HA GLU 60 - H GLY 421 far 0 76 0 - 9.7-19.0 Violated in 4 structures by 0.11 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 10 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100 HA GLN 105 - H GLY 421 far 2 89 3 - 3.3-24.0 QA GLY 106 - H GLY 421 far 0 100 0 - 4.4-23.1 HA ALA 115 - H GLY 121 far 0 83 0 - 6.0-8.8 QA GLY 127 - H GLY 421 far 0 97 0 - 6.2-24.8 HA ALA 115 - H GLY 421 far 0 83 0 - 6.7-17.2 HA GLN 59 - H GLY 121 far 0 100 0 - 7.6-12.1 QA GLY 127 - H GLY 121 far 0 97 0 - 8.0-16.5 QA GLY 121 - H GLY 421 far 0 83 0 - 9.5-14.1 QA GLY 106 - H GLY 121 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.82 A increased from 4.54 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 3.6-4.9 3.6/597=83, 616/592=73, 4002/1318=57, 3.2/1321=55...(20) HA VAL 119 - H GLY 421 far 0 100 0 - 7.6-17.2 Violated in 2 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 HA ASP 120 - H ASP 420 far 0 99 0 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.4-3.6 3.6=100 HA VAL 119 - H ASP 420 far 0 100 0 - 7.4-15.1 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 5.06 A increased from 4.05 A): 1 out of 5 assignments used, quality = 0.98: HA ALA 116 + H ASP 120 OK 98 100 100 98 3.5-5.3 1759/806=70, 3959/807=57, 5.4/625=51, 117/628=43...(8) HA ALA 115 - H ASP 120 far 16 89 18 - 4.9-7.8 HD2 PRO 98 - H ASP 420 far 8 78 10 - 3.3-21.6 HA ALA 116 - H ASP 420 far 0 100 0 - 6.7-11.5 HA ALA 115 - H ASP 420 far 0 89 0 - 7.2-15.1 Violated in 6 structures by 0.03 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.24 A increased from 3.57 A): 1 out of 9 assignments used, quality = 0.80: HA ALA 117 + H ASP 120 OK 80 87 100 92 3.0-4.2 3899/4.0=49, 3900/1496=36, 3905=33, 5.4/624=30...(7) HA ALA 55 - H ASP 420 far 0 83 0 - 5.8-19.8 HA THR 56 - H ASP 420 far 0 99 0 - 6.6-18.8 HA ALA 117 - H ASP 420 far 0 87 0 - 7.1-14.0 HA3 GLY 110 - H ASP 420 far 0 81 0 - 7.6-21.8 HA THR 56 - H ASP 120 far 0 99 0 - 7.7-14.7 HA GLU 53 - H ASP 120 far 0 68 0 - 9.0-13.2 HA ALA 55 - H ASP 120 far 0 83 0 - 9.5-14.8 HA GLU 53 - H ASP 420 far 0 68 0 - 9.5-18.6 Violated in 7 structures by 0.04 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 4.9-5.5 3.0/599=99, 1761/3979=74, 5.6/1312=67, 6.4=63...(6) HA ASP 120 - H VAL 419 far 0 100 0 - 7.1-15.4 HA GLU 125 - H VAL 119 far 0 68 0 - 9.5-15.0 Violated in 3 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 5.50 A increased from 4.66 A): 2 out of 10 assignments used, quality = 0.82: HZ PHE 92 + H VAL 119 OK 69 71 98 100 3.9-5.3 3972/1312=88, 2.2/582=78, 3966/3967=64, 181/3979=52...(13) HE22 GLN 107 + H VAL 119 OK 43 89 50 98 4.1-7.8 2.3/1308=95, 1244/5.0=34, 3914/5.0=30 HE22 GLN 59 - H VAL 119 far 15 100 15 - 4.6-10.4 HE22 GLN 59 - H VAL 419 far 10 100 10 - 5.0-15.8 H LEU 96 - H VAL 419 far 9 87 10 - 3.1-16.7 QD PHE 92 - H VAL 119 far 0 100 0 - 6.2-7.9 HZ PHE 92 - H VAL 419 far 0 71 0 - 7.4-12.1 H LEU 96 - H VAL 119 far 0 87 0 - 7.6-11.2 QD PHE 92 - H VAL 419 far 0 100 0 - 7.8-12.5 HE22 GLN 107 - H VAL 419 far 0 89 0 - 9.7-19.1 Violated in 2 structures by 0.01 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 1 out of 6 assignments used, quality = 0.55: HZ PHE 92 + H ASP 120 OK 55 100 55 100 4.5-6.4 174/807=87, 181/806=72, 117/624=66, 3966/4.3=66...(8) HE22 GLN 59 - H ASP 120 poor 11 65 48 34 3.5-9.1 868/625=16, 3976/806=12, 3892/624=9 HE22 GLN 59 - H ASP 420 far 3 65 5 - 5.8-14.6 HZ PHE 92 - H ASP 420 far 2 100 3 - 5.6-12.4 HE22 GLN 107 - H ASP 120 far 0 95 0 - 6.1-9.1 HE22 GLN 107 - H ASP 420 far 0 95 0 - 7.8-19.3 Violated in 18 structures by 0.67 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 9 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.3-2.9 565=100, 2.9/982=55, 3.6/3874=41, 1285/2.9=35...(17) H ARG 70 - H LEU 68 poor 16 65 25 - 3.6-5.6 H ALA 115 - H ALA 416 far 0 100 0 - 5.9-15.1 H GLY 121 - H ALA 116 far 0 90 0 - 7.3-8.5 H VAL 104 - H ALA 416 far 0 90 0 - 7.8-18.2 H VAL 104 - H ALA 116 far 0 90 0 - 8.1-10.3 H GLY 121 - H ALA 416 far 0 90 0 - 8.9-14.7 H ARG 70 - H LEU 368 far 0 65 0 - 9.2-13.2 H GLU 41 - H LEU 368 far 0 64 0 - 9.9-24.1 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 11 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.3-2.8 533=100, 1294/2.9=55, 1295/982=29, 1695/1693=28...(16) H GLY 94 - H ALA 416 far 5 97 5 - 3.3-17.6 H ALA 61 - H ALA 416 far 0 73 0 - 6.0-12.6 H ALA 117 - H ALA 416 far 0 100 0 - 6.2-13.4 H ALA 61 - H ALA 116 far 0 73 0 - 6.9-9.9 H GLU 90 - H ALA 416 far 0 87 0 - 7.7-18.1 H GLY 94 - H ALA 116 far 0 97 0 - 7.7-10.7 H GLU 90 - H LEU 368 far 0 56 0 - 8.6-18.0 H GLU 90 - H ALA 116 far 0 87 0 - 9.1-11.6 H ALA 61 - H LEU 68 far 0 46 0 - 9.6-12.4 H GLU 90 - H LEU 68 far 0 56 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 5.26 A increased from 4.95 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.2-5.4 544=88, 543/565=74, 1271/2.9=68, 2.9/975=62...(13) H GLY 110 - H ALA 116 far 15 99 15 - 5.5-8.6 H GLY 110 - H ALA 416 far 2 99 3 - 5.3-19.1 H GLU 113 - H ALA 416 far 0 100 0 - 6.9-13.8 H GLU 113 - H LEU 68 far 0 71 0 - 9.3-15.5 Violated in 5 structures by 0.05 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 4 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 3.6-6.7 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 8.3-17.4 HE22 GLN 101 - HE21 GLN 405 far 0 93 0 - 8.8-24.1 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.4-3.1 494=97, 1219/3.2=43, 3577/728=29, 495/486=26...(16) H GLY 39 - H GLU 41 far 9 85 10 - 3.3-5.7 H GLN 105 - H VAL 404 far 0 100 0 - 9.2-24.6 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.9 3.0=100 HA GLU 76 - H GLY 39 far 0 60 0 - 8.8-20.6 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 4.6-7.6 HA ALA 43 - H GLY 39 far 0 78 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.75: QD PRO 38 + H GLY 39 OK 75 81 100 93 2.6-3.4 2.0/2529=53, 5.0=38, 4.4/642=27, 1476/643=26...(9) Violated in 4 structures by 0.07 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.36 A increased from 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 3.4-4.3 1559=79, 1506/3.0=77, 1501/3.0=74, ~1556=53...(16) Violated in 3 structures by 0.02 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.3-4.9 1.8/643=77, 4.4/640=68, 1498/4.8=46, 7.0=35 HB3 TRP 72 - H GLY 39 far 0 97 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HB3 ASP 37 + H GLY 39 OK 99 100 100 99 2.7-5.1 1.8/642=84, 1476/640=73, 1483/4.8=49, 7.0=38 Violated in 1 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.56 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.3-4.4 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 5.3-6.6 HG3 GLU 76 - H GLY 39 far 0 98 0 - 7.7-18.1 HG3 GLU 76 - H GLY 339 far 0 98 0 - 9.2-24.8 Violated in 4 structures by 0.02 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 99 99 100 99 1.7-3.0 2529=80, 2.0/640=77, 1526/646=34, ~1503=27...(9) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 1.8-3.8 3.9=91, 2.9/640=63, 2.2/2529=57, 1503/3.0=30...(8) HB2 GLU 41 - H GLY 39 far 3 100 3 - 3.9-8.7 Violated in 3 structures by 0.01 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 2.1-4.5 1504/3.0=64, 1510/3.0=60, 1517/3.9=58, 1526/2529=53...(7) 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 = 0.97: HD1 TRP 72 + H ARG 44 OK 97 100 98 99 3.3-5.0 54=78, 1651/722=58, 52/128=56, 226/3.8=41...(8) HZ PHE 47 - H ARG 44 far 0 100 0 - 6.4-10.1 H LEU 86 - H ARG 44 far 0 95 0 - 9.9-14.2 Violated in 4 structures by 0.02 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 5.50 A increased from 4.98 A): 1 out of 3 assignments used, quality = 0.97: HD1 TRP 72 + HE ARG 44 OK 97 97 100 99 2.0-5.6 1832/2.9=64, 52/650=56, ~253=54, ~1836=48...(8) HZ PHE 47 - HE ARG 44 far 5 99 5 - 5.0-11.0 H LEU 86 - HE ARG 44 far 0 100 0 - 7.4-14.8 Violated in 2 structures by 0.01 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 = 0.77: HA GLU 41 + HE ARG 44 OK 77 100 100 77 1.8-4.4 52/648=46, 128/7.4=29, 130/7.8=27, 6.4/653=16 Violated in 0 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 70 + HE ARG 344 OK 22 85 30 88 1.8-26.2 1.8/2600=51, 2598=47, ~1819=35, 1803/2.9=12...(6) QD ARG 74 - HE ARG 344 far 0 96 0 - 6.1-21.6 HD3 PRO 75 - HE ARG 344 far 0 100 0 - 7.0-23.6 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 8.3-13.9 QD ARG 74 - HE ARG 44 far 0 96 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 4 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 0 71 0 - 5.7-11.5 HB2 CYS 69 - HE ARG 344 far 0 71 0 - 7.1-18.0 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 9.3-16.2 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.50 A increased from 5.44 A): 2 out of 7 assignments used, quality = 0.40: HG3 GLU 67 + HE ARG 344 OK 24 93 33 79 3.8-26.2 1820/2.9=76, 2.5/2348=9 HG2 PRO 40 + HE ARG 44 OK 21 65 75 42 4.3-7.7 6.4/650=42 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 7.5-14.2 HB2 MET 83 - HE ARG 44 far 0 83 0 - 7.9-13.4 HG3 GLU 85 - HE ARG 44 far 0 85 0 - 9.3-17.5 HG3 GLU 67 - HE ARG 44 far 0 93 0 - 9.7-15.0 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 9.9-17.8 Violated in 6 structures by 0.14 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 5 assignments used, quality = 0.00: HG3 ARG 70 + HE ARG 344 poor 16 71 23 - 3.4-25.0 ?HB3 LEU 73 + HE ARG 44 far 6 55 10 - 5.3-8.8 QB ALA 63 + HE ARG 344 far 0 100 0 - 9.2-24.0 HG3 ARG 70 + HE ARG 44 far 0 71 0 - 9.2-14.9 Violated in 14 structures by 1.08 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.2-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HE ARG 44 far 5 46 10 - 5.3-8.8 Violated in 20 structures by 2.26 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.3-3.8 4.0=100 ?HB3 LEU 73 - HE ARG 44 far 9 86 10 - 5.3-8.8 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 8.7-12.7 QD2 LEU 65 - HE ARG 344 far 0 68 0 - 9.1-18.6 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + H ARG 46 OK 100 100 100 100 4.7-5.2 3.0/397=94, 3.0/662=78, 5.3/664=70, 6.2=60...(15) Violated in 0 structures by 0.00 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 2.9=100 HA GLN 71 - H ARG 46 far 0 76 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.2-3.6 3.6=100 HA2 GLY 94 - H ARG 46 far 0 97 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.0-3.8 2.2/664=90, 2.1/1961=63, 1170/2.9=60, 1962=55...(17) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.9-6.1 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.9-9.7 HD2 ARG 70 - H ARG 46 far 0 73 0 - 9.0-14.0 HD2 ARG 70 - H ARG 346 far 0 73 0 - 9.0-25.2 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.88: HB3 PHE 47 + H ARG 46 OK 88 89 100 99 3.8-4.6 675/397=73, 3.0/658=53, 2508/668=48, 6.1/664=41...(12) HB2 CYS 49 - H ARG 46 far 9 60 15 - 4.8-7.5 HD3 ARG 66 - H ARG 346 far 0 93 0 - 7.0-24.5 Violated in 4 structures by 0.04 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 3.3-4.4 3.6/126=78, 3.0/127=71, 1847=63, 1846/397=51...(19) HB3 TRP 72 - H ARG 46 far 0 65 0 - 5.8-8.0 QB PRO 40 - H ARG 46 far 0 100 0 - 8.0-9.0 HG2 GLN 64 - H ARG 346 far 0 97 0 - 8.6-23.4 HG2 GLN 64 - H ARG 46 far 0 97 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.0-2.3 3.4=57, 2.2/661=35, 2.1/1961=31, 4.0/397=25...(16) HB2 LEU 65 - H ARG 46 far 0 60 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.84 A increased from 3.42 A): 2 out of 6 assignments used, quality = 0.98: HB2 LEU 45 + H ARG 46 OK 97 97 100 100 3.0-4.0 1872=72, 685/126=60, 1.8/667=60, 3.1/671=48...(14) QB ARG 48 + H ARG 46 OK 25 89 38 75 3.8-5.3 6.1/397=23, 5.3/658=23, 6.2/662=21, 7.0/664=16...(8) QB ARG 48 - H ARG 346 far 0 89 0 - 9.0-22.9 HG2 ARG 70 - H ARG 46 far 0 81 0 - 9.7-13.7 QB LEU 84 - H ARG 46 far 0 97 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.72 A increased from 3.31 A): 2 out of 6 assignments used, quality = 0.94: QG ARG 46 + H ARG 46 OK 85 85 100 100 2.7-3.6 2.1/664=88, 4.2=67, 2.1/661=66, 4.3/397=42...(15) HG LEU 45 + H ARG 46 OK 63 95 68 99 1.9-5.2 2.1/671=54, 2.1/669=47, 3.0/1872=46, 3.0/667=45...(13) QG ARG 48 - H ARG 46 far 7 97 8 - 3.9-7.3 QB ALA 43 - H ARG 46 far 4 85 5 - 4.3-4.8 QG ARG 48 - H ARG 346 far 0 97 0 - 8.9-21.3 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 4.40 A increased from 3.70 A): 1 out of 2 assignments used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.6-4.4 4.6=86, 1.8/1872=78, 687/126=67, 3.1/671=62...(14) Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.21: QD2 LEU 68 + H ARG 46 OK 21 95 23 99 4.3-5.7 2505/3.4=74, 2533/397=43, 2532=40, 2508/662=39...(10) QD2 LEU 68 - H ARG 346 far 0 95 0 - 6.7-18.0 HG LEU 65 - H ARG 46 far 0 78 0 - 9.0-11.9 Violated in 19 structures by 0.79 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.64 A increased from 4.36 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 45 + H ARG 46 OK 97 100 98 100 1.7-4.9 1952=94, 2.1/671=81, 3.1/667=67, 3.1/1872=66...(16) Violated in 3 structures by 0.07 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 1.8-4.6 2.1/669=67, 5.1=63, 3.1/667=60, 3.1/1872=60...(17) QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.3-10.9 QD1 LEU 87 - H ARG 46 far 0 89 0 - 8.9-11.0 QD1 LEU 84 - H ARG 46 far 0 89 0 - 9.5-12.3 QD2 LEU 45 - H ARG 346 far 0 65 0 - 9.7-24.1 Violated in 4 structures by 0.04 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 3.4-3.5 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 7.6-11.3 HA PHE 92 - H PHE 47 far 0 98 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.96: HA LEU 45 + H PHE 47 OK 96 97 100 100 3.9-4.7 3.6/397=87, 1958/132=66, 5.2/677=60, 5.3/676=51...(11) HA ARG 66 - H PHE 47 far 0 68 0 - 7.8-10.1 HA ARG 66 - H PHE 347 far 0 68 0 - 8.1-17.9 HA2 GLY 94 - H PHE 47 far 0 89 0 - 8.2-15.9 HA LEU 84 - H PHE 47 far 0 97 0 - 9.5-12.2 HA3 GLY 94 - H PHE 47 far 0 93 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.93: HB2 PHE 47 + H PHE 47 OK 93 95 100 99 2.7-3.6 4.1=72, 1.8/675=71, 2.4/131=50, 4.1/132=39...(10) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.7-8.0 HB2 PHE 47 - H PHE 347 far 0 95 0 - 10.0-19.7 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 4 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.4 4.1=76, 1.8/674=75, 2.4/131=52, 4.1/132=41...(10) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.8-6.7 HD3 ARG 66 - H PHE 347 far 0 93 0 - 5.7-22.4 HD3 ARG 66 - H PHE 47 far 0 93 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 96 2.8-3.8 745/132=44, 1846=42, 663/397=34, 1809/4.1=32...(11) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.4-8.8 HG2 GLN 64 - H PHE 347 far 0 57 0 - 6.4-20.9 HG2 GLN 64 - H PHE 47 far 0 57 0 - 7.7-13.0 QB PRO 40 - H PHE 47 far 0 83 0 - 8.6-9.9 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 2 assignments used, quality = 0.92: QB ARG 46 + H PHE 47 OK 92 93 100 98 2.5-3.2 4.0=72, 3.4/397=53, 2505/2533=33, 5.2/673=21...(13) HB2 LEU 65 - H PHE 47 far 0 99 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.88 A increased from 4.11 A): 4 out of 8 assignments used, quality = 0.99: QB ALA 43 + H PHE 47 OK 86 96 93 97 4.4-5.6 1627/677=58, 4.8/676=52, 1653/397=52, 1633/2533=46...(8) QG ARG 46 + H PHE 47 OK 68 68 100 100 1.9-4.7 4.3=100 HG LEU 45 + H PHE 47 OK 55 99 60 92 4.2-7.1 758/673=51, 5.7/397=51, 6.5/677=37, 1949/7.4=27 QG ARG 48 + H PHE 47 OK 46 100 48 98 3.5-6.1 747/132=69, 1987/131=48, 6.9/674=33, 6.9/675=33...(8) QG ARG 48 - H PHE 347 far 0 100 0 - 7.1-19.6 QB ALA 95 - H PHE 47 far 0 98 0 - 8.9-11.8 HG LEU 45 - H PHE 347 far 0 99 0 - 9.6-25.6 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 47 far 0 97 0 - 6.3-10.5 QD2 LEU 87 + H PHE 347 far 0 97 0 - 8.7-11.5 Violated in 20 structures by 3.12 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 4.13 A increased from 3.89 A): 2 out of 6 assignments used, quality = 0.99: HA ALA 42 + H LEU 45 OK 88 90 100 98 3.3-4.2 1583/685=64, 1581/688=51, 1578=44, 5.4/130=30...(11) HA ALA 43 + H LEU 45 OK 87 100 90 97 3.2-4.9 3.6/124=60, 1578=43, 1576/126=43, 1584/684=40...(10) HA LEU 68 - H LEU 345 far 0 73 0 - 5.8-21.7 HA LEU 68 - H LEU 45 far 0 73 0 - 7.4-9.5 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.1-9.8 HA GLU 90 - H LEU 45 far 0 99 0 - 9.8-17.6 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.90: QD ARG 46 + H LEU 45 OK 90 90 100 100 3.2-5.2 2.2/684=79, 661/126=68, 1170/5.8=44, 7.7/688=26...(14) HD2 ARG 70 - H LEU 345 far 0 97 0 - 6.3-25.2 HA LEU 73 - H LEU 45 far 0 100 0 - 9.0-11.1 HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.6-11.3 HD2 ARG 70 - H LEU 45 far 0 97 0 - 9.7-14.4 Violated in 3 structures by 0.01 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.2-3.6 3.6=100 HB3 TRP 72 - H LEU 45 poor 16 65 25 - 4.2-6.8 QB PRO 40 - H LEU 45 far 0 100 0 - 6.0-7.5 HG2 GLN 64 - H LEU 345 far 0 97 0 - 9.7-24.6 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.85 A increased from 4.08 A): 1 out of 3 assignments used, quality = 0.99: QB ARG 46 + H LEU 45 OK 99 99 100 100 4.0-4.8 664/126=91, 2.2/682=71, 5.9/685=47, 6.3=45...(13) HB2 LEU 65 - H LEU 45 far 0 60 0 - 9.3-12.7 QB ARG 46 - H LEU 345 far 0 99 0 - 9.6-21.9 Violated in 0 structures by 0.00 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 7 assignments used, quality = 0.96: HB2 LEU 45 + H LEU 45 OK 96 97 100 99 2.0-2.4 1.8/687=59, 4.0=55, 3.0/1949=38, 3.1/688=36...(15) QB ARG 48 - H LEU 45 far 0 89 0 - 4.1-5.7 HG2 ARG 70 - H LEU 345 far 0 81 0 - 7.7-23.9 HB2 LEU 86 - H LEU 45 far 0 100 0 - 8.5-17.6 QB LEU 84 - H LEU 45 far 0 97 0 - 9.2-13.4 HG2 ARG 70 - H LEU 45 far 0 81 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 4.04 A increased from 3.23 A): 2 out of 6 assignments used, quality = 0.98: HG LEU 45 + H LEU 45 OK 95 95 100 100 2.6-4.3 1949=86, 3.0/685=73, 2.1/688=66, 3.0/687=65...(13) QB ALA 43 + H LEU 45 OK 71 85 85 98 4.0-4.7 3.6/124=58, 2.1/680=34, 1653/125=31, 6.2=27...(17) QG ARG 48 - H LEU 45 far 10 97 10 - 3.3-7.0 QG ARG 46 - H LEU 45 far 2 85 3 - 4.6-5.8 QB ALA 43 - H LEU 345 far 0 85 0 - 8.8-18.2 Violated in 0 structures by 0.00 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.72 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.6-3.6 1.8/685=84, 4.0=78, 3.0/1949=49, 3.1/688=46...(14) QB ALA 42 - H LEU 45 far 0 63 0 - 4.4-5.2 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 4.25 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.0-4.2 1950=94, 3.1/685=76, 2.1/1949=74, 3.1/687=69...(17) Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.37 A increased from 3.88 A): 1 out of 6 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.0-4.2 4.4=100 QD1 LEU 87 - H LEU 45 far 0 89 0 - 7.7-10.5 QD1 LEU 65 - H LEU 45 far 0 100 0 - 8.8-11.6 QD1 LEU 84 - H LEU 45 far 0 89 0 - 9.0-11.6 QD1 LEU 84 - H LEU 345 far 0 89 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.48 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 2.0-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.50 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.99: HA TRP 72 + H ALA 43 OK 99 99 100 100 3.4-5.9 1632/2.9=95, ~2633=53, ~1652=53, ~2635=46...(10) Violated in 2 structures by 0.03 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.89: QD ARG 46 + H ALA 43 OK 89 90 100 99 3.7-5.2 ~1584=67, ~1627=56, 1580/3.0=48, 1797/3.5=46...(8) HD2 ARG 70 - H ALA 343 far 0 97 0 - 7.0-24.8 HA LEU 73 - H ALA 43 far 0 100 0 - 7.7-9.6 HD2 ARG 70 - H ALA 43 far 0 97 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 3 assignments used, quality = 1.00: QB PRO 40 + H ALA 43 OK 98 100 100 98 4.5-4.9 2.2/740=80, ~1631=50, 5.1/129=42, 7.0/698=28...(10) HB3 TRP 72 + H ALA 43 OK 64 65 100 98 2.8-4.0 3.0/693=49, 2633/2.9=48, ~1630=42, ~2635=42...(13) HA ARG 44 + H ALA 43 OK 55 100 55 100 4.8-5.4 3.0/121=82, 4.8/1654=61, ~716=41, ~1655=41...(11) Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 71 - H ALA 43 poor 19 57 48 68 4.7-7.8 ~1628=52, 7.1/693=27, 7.6/695=8 HG3 GLN 71 - H ALA 343 far 0 57 0 - 7.2-20.5 Violated in 19 structures by 1.10 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 4.1-7.1 QG ARG 74 - H ALA 43 far 0 78 0 - 5.8-11.7 QG ARG 48 - H ALA 43 far 0 97 0 - 7.1-10.2 HG2 LYS 80 - H ALA 343 far 0 93 0 - 8.3-26.5 QG ARG 66 - H ALA 343 far 0 89 0 - 8.3-21.4 QG ARG 74 - H ALA 343 far 0 78 0 - 8.7-20.4 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 2 assignments used, quality = 0.79: QB ALA 42 + H ALA 43 OK 79 83 100 96 2.6-3.1 3.5=72, 2.1/699=28, 700/4.6=28, 4.6/1654=28...(12) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 5 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 88 90 100 97 3.4-3.5 3.6=75, 2.1/698=66, 5.0/1654=26, 5.4/129=17...(12) HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.0-6.5 HA LEU 68 - H ALA 43 far 0 73 0 - 7.2-9.3 HA LEU 68 - H ALA 343 far 0 73 0 - 8.7-21.3 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 42 + H ALA 42 OK 88 95 100 93 2.0-2.1 2.9=85, 698/4.6=20, 5.7/701=11, 6.0/579=9...(11) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.29 A increased from 3.62 A): 1 out of 4 assignments used, quality = 0.96: HB3 GLU 41 + H ALA 42 OK 96 100 100 96 3.7-4.2 4.6=79, 733/4.6=52, 5.7/700=40, ~1585=28 QB ARG 48 - H ALA 42 far 0 89 0 - 8.3-10.4 HB3 ARG 74 - H ALA 342 far 0 100 0 - 9.1-24.4 HG LEU 86 - H ALA 42 far 0 99 0 - 10.0-17.2 Violated in 0 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.94: QB PRO 40 + H ALA 42 OK 85 95 100 89 4.5-5.2 6.6=48, 5.8/701=47, 7.0/700=38, 695/4.6=23...(6) HB3 TRP 72 + H ALA 42 OK 61 93 93 71 4.4-5.7 2633/5.8=45, 703/579=28, 695/4.6=15, 10/6.9=11 HA ARG 44 - H ALA 42 far 0 90 0 - 6.7-7.4 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 5 assignments used, quality = 0.95: HB3 TRP 72 + H ARG 44 OK 81 99 98 84 1.5-4.2 2633/3.6=46, 3.9/647=36, 2643=21, 1812/3.8=9...(10) HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 QB PRO 40 - H ARG 44 far 6 81 8 - 4.4-5.5 QB TYR 52 - H GLU 354 far 1 47 3 - 2.7-14.0 QB TYR 52 - H GLU 54 far 1 47 3 - 3.0-6.2 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 8 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 3.3-5.2 1.8/706=87, 3.6/710=85, 3.0/709=77, 3.0/707=77...(11) HD3 ARG 70 - H ARG 344 far 8 78 10 - 4.9-23.9 QD ARG 74 - H ARG 44 far 0 98 0 - 6.4-12.2 HD3 ARG 70 - H ARG 44 far 0 78 0 - 7.5-12.3 HD3 PRO 75 - H ARG 344 far 0 99 0 - 8.1-21.5 HD3 PRO 75 - H ARG 44 far 0 99 0 - 8.3-11.8 HD2 ARG 44 - H ARG 344 far 0 100 0 - 9.5-21.4 QD ARG 74 - H ARG 344 far 0 98 0 - 9.7-18.9 Violated in 3 structures by 0.02 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.02 A increased from 4.72 A): 1 out of 4 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 4.2-4.9 3.6/710=80, 1.8/705=75, 3.0/709=71, 3.0/707=71...(12) HB2 CYS 69 - H ARG 44 far 2 71 3 - 5.0-8.8 HB3 ASP 37 - H ARG 44 far 0 95 0 - 8.7-13.1 HD3 ARG 44 - H ARG 344 far 0 87 0 - 9.5-20.3 Violated in 0 structures by 0.00 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.0-4.0 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/706=62...(12) 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 5 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.2-3.6 3.8=100 QD1 LEU 73 - H ARG 44 far 0 92 0 - 5.8-8.6 QD1 LEU 73 - H ARG 344 far 0 92 0 - 7.9-12.1 QD2 LEU 62 - H GLU 354 far 0 77 0 - 9.3-15.4 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 4 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.8-3.4 4.9=92, 2.9/710=84, 1.8/707=79, 3.0/706=61...(12) QD2 LEU 65 - H ARG 44 far 0 68 0 - 7.5-10.9 QD2 LEU 65 - H GLU 54 far 0 49 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 100 2.1-3.6 3.8=92, 2.9/709=40, 2.9/707=39, 4.6/124=36...(12) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 2 out of 15 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.3-2.8 3.0=100 HD2 PRO 97 + H GLU 54 OK 21 98 35 62 3.8-6.1 3423/59=16, 3426/7.3=16, 2061/6.4=14, 789/7.5=11...(11) HD3 PRO 98 - H GLU 54 far 5 99 5 - 4.2-10.6 HD3 PRO 98 - H GLU 354 far 2 99 3 - 4.4-19.6 HD2 PRO 97 - H GLU 354 far 2 98 3 - 4.0-15.1 HD3 PRO 58 - H GLU 354 far 0 96 0 - 4.8-16.1 HA GLU 54 - H GLU 354 far 0 100 0 - 6.1-15.3 QA GLY 128 - H GLU 354 far 0 97 0 - 6.8-27.6 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.9-9.4 QA GLY 128 - H GLU 54 far 0 97 0 - 7.1-21.8 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.2-8.4 HD2 PRO 126 - H GLU 54 far 0 100 0 - 7.5-20.3 HA ARG 48 - H ARG 44 far 0 80 0 - 7.6-9.1 HA ARG 66 - H ARG 44 far 0 47 0 - 8.5-12.2 HA ARG 66 - H ARG 344 far 0 47 0 - 8.7-18.6 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.46 A increased from 4.85 A): 2 out of 7 assignments used, quality = 0.84: QD ARG 46 + H ARG 44 OK 77 81 100 95 4.8-5.5 661/127=48, 682/124=43, 694/121=41, 1580/3.6=37...(8) HD3 PRO 97 + H GLU 54 OK 31 76 50 80 4.9-7.2 228/59=36, 241/7.3=33, 3382/6.4=30, 1.8/711=18...(7) HB2 PHE 47 - H ARG 44 poor 19 72 30 88 5.3-8.0 ~1809=58, 1810/3.0=45, 7.0/127=26, 8.9/124=23 HD3 PRO 97 - H GLU 354 far 2 76 3 - 5.4-14.8 HA LEU 73 - H ARG 44 far 0 53 0 - 6.7-8.7 QD ARG 103 - H GLU 54 far 0 92 0 - 9.4-14.9 HB2 PHE 47 - H ARG 344 far 0 72 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 15 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.6-2.9 3.3=100 HB3 PRO 97 - H GLU 54 lone 5 83 38 16 2.1-7.6 3.0/711=8, 3.0/712=6, ~3404=2 HB3 PRO 97 - H GLU 354 far 2 83 3 - 4.1-17.5 HG LEU 68 - H ARG 44 far 0 51 0 - 5.9-9.8 HB3 GLU 60 - H GLU 354 far 0 97 0 - 6.0-18.7 QB GLU 76 - H ARG 44 far 0 53 0 - 6.7-14.8 QB GLU 54 - H GLU 354 far 0 100 0 - 6.7-14.9 HB3 PRO 98 - H GLU 354 far 0 68 0 - 6.9-22.3 QG PRO 75 - H ARG 344 far 0 45 0 - 7.3-20.9 HB3 GLU 60 - H GLU 54 far 0 97 0 - 7.3-11.0 HG LEU 68 - H ARG 344 far 0 51 0 - 7.5-21.7 QB GLU 76 - H ARG 344 far 0 53 0 - 7.9-17.5 HB3 PRO 98 - H GLU 54 far 0 68 0 - 8.1-14.3 QG PRO 75 - H ARG 44 far 0 45 0 - 8.1-12.8 HB2 GLU 81 - H ARG 344 far 0 82 0 - 9.9-24.0 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.73 A increased from 3.51 A): 1 out of 5 assignments used, quality = 0.80: HB2 ARG 44 + H ARG 44 OK 80 81 100 99 2.1-3.6 3.8=92, 4.6/124=37, 3.6/1834=27, 2.9/709=26...(11) HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.0-7.7 QB ALA 117 - H GLU 354 far 0 71 0 - 6.0-18.5 HB3 LEU 68 - H ARG 344 far 0 65 0 - 9.2-19.2 Violated in 0 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 11 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 2.1-2.9 1655=85, 2.9/121=49, 1825/3.8=23, 1629/3.0=20...(17) QB ALA 95 - H GLU 354 far 0 100 0 - 4.0-12.9 HG LEU 45 - H ARG 44 far 0 79 0 - 4.5-6.9 QG ARG 48 - H ARG 44 far 0 76 0 - 4.9-8.8 QB ALA 95 - H GLU 54 far 0 100 0 - 5.3-8.6 QG ARG 74 - H ARG 44 far 0 60 0 - 5.8-10.7 QG ARG 66 - H ARG 344 far 0 69 0 - 6.0-19.8 QG ARG 74 - H ARG 344 far 0 60 0 - 8.3-19.6 HG2 LYS 80 - H ARG 344 far 0 70 0 - 9.4-24.8 QB ALA 43 - H ARG 344 far 0 82 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.91 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 12 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.4 3.6=87, 96/4.8=31, 3.0/2095=20, 3.0/2097=19...(12) HA THR 56 - H GLU 354 far 4 87 5 - 2.6-19.0 HA2 GLY 57 - H GLU 354 far 2 65 3 - 3.1-16.8 HA GLU 67 - H ARG 344 far 0 55 0 - 4.7-22.3 HA2 GLY 57 - H GLU 54 far 0 65 0 - 4.9-8.1 HA ALA 117 - H GLU 354 far 0 99 0 - 6.4-20.3 HA THR 56 - H GLU 54 far 0 87 0 - 6.9-7.5 HA GLU 53 - H GLU 354 far 0 100 0 - 7.3-18.5 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.3-8.7 HA GLU 60 - H GLU 354 far 0 96 0 - 8.1-19.7 HA GLU 67 - H ARG 44 far 0 55 0 - 9.3-11.7 HA GLU 60 - H GLU 54 far 0 96 0 - 9.9-12.5 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 13 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.3-2.8 3.0=100 HD2 PRO 97 - H GLU 54 poor 16 69 40 57 3.8-6.1 3426/7.3=16, 2061/6.4=12, 3423/59=11, 789/7.5=10...(11) HD3 PRO 98 - H GLU 54 far 4 82 5 - 4.2-10.6 HD3 PRO 98 - H GLU 354 far 2 82 3 - 4.4-19.6 HD2 PRO 97 - H GLU 354 far 2 69 3 - 4.0-15.1 HD3 PRO 58 - H GLU 354 far 2 63 3 - 4.8-16.1 HA GLU 54 - H GLU 354 far 0 82 0 - 6.1-15.3 QA GLY 128 - H GLU 354 far 0 81 0 - 6.8-27.6 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.9-9.4 QA GLY 128 - H GLU 54 far 0 81 0 - 7.1-21.8 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.2-8.4 HD2 PRO 126 - H GLU 54 far 0 75 0 - 7.5-20.3 HA ARG 48 - H ARG 44 far 0 100 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 8 assignments used, quality = 0.98: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 64 100 65 98 4.1-5.1 3.6/121=58, 2.9/579=45, 5.0/722=43, 5.4/128=36...(11) HA LEU 96 - H GLU 354 far 2 80 3 - 4.0-14.9 HA LEU 96 - H GLU 54 far 0 80 0 - 5.7-7.3 HA LEU 68 - H ARG 44 far 0 99 0 - 6.1-8.4 HA LEU 68 - H ARG 344 far 0 99 0 - 6.5-20.1 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.3-8.7 HA GLU 90 - H ARG 44 far 0 76 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.4 3.6=96, 96/4.8=30, 2182/3.0=22, 3.0/1343=19...(11) HA THR 56 - H GLU 354 far 4 81 5 - 2.6-19.0 HA ALA 117 - H GLU 354 far 0 79 0 - 6.4-20.3 HA THR 56 - H GLU 54 far 0 81 0 - 6.9-7.5 HA GLU 53 - H GLU 354 far 0 69 0 - 7.3-18.5 HA GLU 60 - H GLU 354 far 0 49 0 - 8.1-19.7 HA GLU 60 - H GLU 54 far 0 49 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 11 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.1-2.9 3.6=99, 2.9/121=50, 1825/3.8=27, 1651/647=24...(18) QB ALA 95 - H GLU 354 far 2 81 3 - 4.0-12.9 HG LEU 45 - H ARG 44 far 0 99 0 - 4.5-6.9 QG ARG 48 - H ARG 44 far 0 97 0 - 4.9-8.8 QB ALA 95 - H GLU 54 far 0 81 0 - 5.3-8.6 QG ARG 74 - H ARG 44 far 0 81 0 - 5.8-10.7 QG ARG 66 - H ARG 344 far 0 90 0 - 6.0-19.8 QG ARG 74 - H ARG 344 far 0 81 0 - 8.3-19.6 HG2 LYS 80 - H ARG 344 far 0 92 0 - 9.4-24.8 QB ALA 43 - H ARG 344 far 0 100 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 10 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.9 3.0=100 HD3 PRO 58 - H VAL 404 far 0 95 0 - 6.6-18.2 HD3 PRO 58 - H VAL 104 far 0 95 0 - 7.5-14.5 HA3 GLY 94 - H VAL 404 far 0 93 0 - 7.7-22.4 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.8-12.7 HD2 PRO 126 - H VAL 404 far 0 83 0 - 8.2-26.0 HD2 PRO 97 - H VAL 104 far 0 90 0 - 8.6-10.4 HA GLU 113 - H VAL 404 far 0 100 0 - 8.7-20.3 HD2 PRO 126 - H VAL 104 far 0 83 0 - 9.3-14.6 HA GLU 54 - H VAL 104 far 0 60 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.29 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.9-5.3 3591/3.2=93, 3589/728=75, 3331/738=71, 1220/637=63...(12) QD1 LEU 96 - H VAL 404 far 0 96 0 - 8.3-16.1 Violated in 0 structures by 0.00 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 16 assignments used, quality = 0.97: QQG VAL 104 + H VAL 104 OK 93 97 100 96 1.5-2.5 3.2=63, 1.9/728=41, 1219/637=34, 3597/738=20...(14) QD1 LEU 122 + H VAL 104 OK 52 95 88 63 1.8-4.5 3994/486=19, 452/3.0=13, 4007/3561=11, 3559/3.6=10...(11) QD2 LEU 122 - H VAL 104 poor 18 93 40 49 1.8-6.0 4008/3561=11, 827/3.6=8, 3556/4.7=8, 3543/3569=8...(10) QD1 ILE 100 - H VAL 104 far 0 100 0 - 3.6-6.3 QG2 ILE 100 - H VAL 104 far 0 87 0 - 4.9-6.3 QG1 VAL 77 - H GLU 341 far 0 62 0 - 6.4-14.7 QD1 ILE 100 - H VAL 404 far 0 100 0 - 6.8-13.1 QG1 VAL 77 - H GLU 41 far 0 62 0 - 6.9-11.4 QG2 VAL 77 - H GLU 41 far 0 84 0 - 7.0-10.4 QG2 ILE 100 - H VAL 404 far 0 87 0 - 7.1-14.6 QD1 LEU 122 - H VAL 404 far 0 95 0 - 7.6-17.1 QD2 LEU 122 - H VAL 404 far 0 93 0 - 7.8-17.0 QQG VAL 104 - H VAL 404 far 0 97 0 - 8.1-15.7 QD2 LEU 86 - H GLU 41 far 0 82 0 - 8.1-13.9 QG2 VAL 77 - H GLU 341 far 0 84 0 - 8.1-16.6 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.48 A increased from 3.77 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 102 + H VAL 104 OK 97 100 98 100 4.0-5.0 242/486=84, 3558/3.6=66, 5.0/738=45, 1218/637=45...(15) QB ALA 42 + H GLU 41 OK 84 85 100 99 4.0-4.4 700/4.6=61, 5.8=45, 5.7/733=29, ~129=28...(15) HB3 LEU 118 + H VAL 104 OK 37 83 48 94 4.1-6.0 3586/3.0=49, ~3941=35, 3593/3.2=31, ~3938=29...(10) HB3 LEU 118 - H VAL 404 far 0 83 0 - 8.0-20.8 QB ALA 102 - H VAL 404 far 0 100 0 - 8.7-20.7 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 3.60 A increased from 2.88 A): 1 out of 16 assignments used, quality = 1.00: HB VAL 104 + H VAL 104 OK 100 100 100 100 2.2-3.6 3576=97, 1.9/726=51, 3577/637=44, 3598/738=33...(13) HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.9-5.7 QB ARG 70 - H GLU 341 far 0 76 0 - 6.2-22.0 QB ARG 123 - H VAL 404 far 0 99 0 - 6.4-19.7 QB GLU 76 - H GLU 341 far 0 54 0 - 6.4-18.7 QB GLU 76 - H GLU 41 far 0 54 0 - 6.4-15.9 QG PRO 75 - H GLU 341 far 0 62 0 - 6.5-22.8 HB3 PRO 98 - H VAL 404 far 0 76 0 - 6.8-24.2 QB ARG 123 - H VAL 104 far 0 99 0 - 6.9-9.7 HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.2-10.1 HB3 PRO 126 - H VAL 404 far 0 90 0 - 8.0-27.3 HB3 PRO 98 - H VAL 104 far 0 76 0 - 8.4-9.7 HB3 PRO 126 - H VAL 104 far 0 90 0 - 8.4-17.1 HB3 GLN 101 - H VAL 404 far 0 92 0 - 8.6-21.8 QG PRO 75 - H GLU 41 far 0 62 0 - 8.6-14.0 HB VAL 104 - H VAL 404 far 0 100 0 - 9.5-22.0 Violated in 5 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.96 A increased from 4.67 A): 1 out of 6 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 1.5-4.9 3552/3.6=77, 3561=75, 3.3/3569=73, 3.3/3567=57...(14) HD2 ARG 70 - H GLU 341 far 2 99 3 - 5.5-26.7 HA LEU 73 - H GLU 41 far 0 100 0 - 6.8-8.6 HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.9-8.8 QD ARG 124 - H VAL 104 far 0 75 0 - 7.1-11.3 QD ARG 46 - H GLU 41 far 0 85 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.0-3.4 3.6=100 HB3 TRP 72 - H GLU 41 far 17 96 18 - 4.1-5.6 HA ARG 44 - H GLU 41 far 0 87 0 - 6.7-8.3 HD3 ARG 78 - H GLU 41 far 0 81 0 - 8.7-17.7 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.36 A increased from 3.17 A): 1 out of 11 assignments used, quality = 0.94: HB3 GLU 41 + H GLU 41 OK 94 96 100 98 2.2-3.6 1.8/736=60, 4.0=58, 3.0/735=49, 3.0/734=49...(10) HG2 ARG 103 - H VAL 104 far 7 54 13 - 2.5-4.9 HB ILE 100 - H VAL 104 far 2 83 3 - 4.0-5.7 HG2 ARG 123 - H VAL 404 far 0 75 0 - 6.0-21.4 HG2 ARG 123 - H VAL 104 far 0 75 0 - 6.0-10.6 HB3 ARG 74 - H GLU 341 far 0 97 0 - 6.5-23.9 HB3 ARG 124 - H VAL 104 far 0 81 0 - 6.6-11.9 HB ILE 100 - H VAL 404 far 0 83 0 - 8.4-17.8 QB ARG 48 - H GLU 41 far 0 71 0 - 8.8-11.0 HG LEU 86 - H GLU 41 far 0 100 0 - 8.8-15.5 HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.4-12.3 Violated in 4 structures by 0.04 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.55 A increased from 3.34 A): 1 out of 10 assignments used, quality = 0.98: HG2 GLU 41 + H GLU 41 OK 98 100 100 98 1.8-3.5 1.8/735=73, 3.0/733=57, 26/736=54, 4.9=38...(10) QB GLN 107 - H VAL 104 far 2 62 3 - 4.0-6.1 QG GLU 125 - H VAL 104 far 0 72 0 - 6.0-11.9 QG GLU 99 - H VAL 104 far 0 68 0 - 6.6-7.8 QG GLU 125 - H VAL 404 far 0 72 0 - 7.8-22.9 HB2 LEU 87 - H GLU 41 far 0 99 0 - 9.3-13.4 HB2 PRO 126 - H VAL 404 far 0 82 0 - 9.4-27.3 HB2 PRO 126 - H VAL 104 far 0 82 0 - 9.7-17.0 QG GLU 99 - H VAL 404 far 0 68 0 - 9.9-16.5 QB GLN 107 - H VAL 404 far 0 62 0 - 9.9-21.4 Violated in 4 structures by 0.02 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 9 assignments used, quality = 0.95: HG3 GLU 41 + H GLU 41 OK 95 100 98 97 1.9-3.8 1.8/734=72, 3.0/733=57, 3.0/736=51, 4.9=38...(9) HG3 PRO 58 - H VAL 104 far 0 85 0 - 5.6-13.6 HG3 PRO 58 - H VAL 404 far 0 85 0 - 6.8-15.7 HB VAL 77 - H GLU 41 far 0 99 0 - 7.8-13.9 HG2 PRO 98 - H VAL 404 far 0 80 0 - 7.8-22.5 HG3 GLU 113 - H VAL 404 far 0 49 0 - 7.9-22.5 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.2-10.6 HB2 MET 83 - H GLU 41 far 0 76 0 - 9.8-13.3 HB VAL 77 - H GLU 341 far 0 99 0 - 9.9-19.1 Violated in 1 structures by 0.01 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.75 A increased from 3.00 A): 1 out of 17 assignments used, quality = 1.00: HB2 GLU 41 + H GLU 41 OK 100 100 100 100 2.1-3.6 1.8/733=84, 4.0=81, 26/734=64, 3.0/735=60...(9) QG PRO 38 - H GLU 41 far 15 98 15 - 3.9-6.9 HB3 PRO 38 - H GLU 41 far 11 71 15 - 3.7-7.4 HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.4-6.3 HB2 GLN 101 - H VAL 104 far 0 85 0 - 4.9-5.9 HB2 GLU 125 - H VAL 104 far 0 84 0 - 5.6-13.4 QG PRO 126 - H VAL 404 far 0 76 0 - 6.9-24.1 QB GLU 99 - H VAL 104 far 0 81 0 - 7.2-8.5 HB3 PRO 58 - H VAL 104 far 0 64 0 - 7.3-11.9 HB3 PRO 58 - H VAL 404 far 0 64 0 - 7.8-15.6 HB2 GLN 101 - H VAL 404 far 0 85 0 - 8.2-20.5 HG3 GLN 101 - H VAL 404 far 0 85 0 - 9.1-22.1 HB3 PRO 97 - H VAL 404 far 0 64 0 - 9.2-18.2 QG PRO 126 - H VAL 104 far 0 76 0 - 9.4-14.5 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.7-10.8 HG LEU 68 - H GLU 341 far 0 92 0 - 10.0-25.2 HB2 GLU 125 - H VAL 404 far 0 84 0 - 10.0-24.0 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.85 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.76: HA ILE 100 + H VAL 104 OK 76 79 100 97 3.8-5.0 3455/4.7=56, 5.4/3526=40, 3549/4.8=40, 3548/4.8=38...(13) HD2 PRO 75 - H GLU 341 far 0 78 0 - 6.2-25.3 HA ALA 43 - H GLU 41 far 0 68 0 - 6.8-7.2 Violated in 1 structures by 0.01 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.87: HA GLN 101 + H VAL 104 OK 87 90 98 99 3.0-3.6 3526=69, 244/486=54, 3597/3.2=52, 3598/728=45...(13) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.1-8.8 HA GLN 101 - H VAL 404 far 0 90 0 - 9.7-20.7 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.3-3.6 3.6=100 HA LEU 118 - H VAL 404 far 0 93 0 - 5.7-19.9 HA PRO 98 - H VAL 104 far 0 89 0 - 6.2-7.7 HA GLU 99 - H VAL 104 far 0 65 0 - 6.4-8.0 HA LEU 118 - H VAL 104 far 0 93 0 - 6.6-7.8 HA PRO 98 - H VAL 404 far 0 89 0 - 7.4-23.2 HA GLU 76 - H GLU 41 far 0 73 0 - 9.3-17.7 HA GLU 76 - H GLU 341 far 0 73 0 - 9.3-23.0 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 = 0.81: HA PRO 40 + H ALA 43 OK 81 89 100 92 3.3-3.8 1631/2.9=74, 5.3/129=34, 2.2/695=29, 7.6/698=18...(7) Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.7-2.9 3.0=100 HA ARG 66 - H ARG 348 far 0 90 0 - 7.3-18.6 HA3 GLY 94 - H ARG 48 far 0 63 0 - 7.4-16.1 HA ARG 66 - H ARG 48 far 0 90 0 - 7.5-11.2 HD3 PRO 112 - H ARG 48 far 0 97 0 - 10.0-17.8 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.54 A increased from 4.03 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 4.0-4.5 4.1=100 HB2 PHE 50 - H ARG 48 far 4 89 5 - 4.9-6.4 QD ARG 46 - H ARG 48 far 0 78 0 - 5.4-6.5 HB2 PHE 47 - H ARG 348 far 0 100 0 - 8.2-19.6 HB2 PHE 50 - H ARG 348 far 0 89 0 - 8.7-19.9 Violated in 0 structures by 0.00 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.8-4.0 4.1=100 HD3 ARG 66 - H ARG 348 far 0 99 0 - 5.2-22.8 HB3 PHE 47 - H ARG 348 far 0 98 0 - 9.0-21.0 HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.8-13.2 HD3 ARG 66 - H ARG 48 far 0 99 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.76 A increased from 4.23 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 48 + H ARG 48 OK 100 100 100 100 1.7-4.9 2.1/747=90, 5.2=79, 1185/3.0=76, 5.3/138=53...(8) QD ARG 48 - H ARG 348 far 0 100 0 - 6.7-20.8 HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.0-10.6 Violated in 1 structures by 0.01 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.99 A increased from 4.69 A): 1 out of 5 assignments used, quality = 0.83: HA ARG 44 + H ARG 48 OK 83 87 98 98 3.6-5.0 676/132=66, 5.3/1958=48, 1809/4.1=47, 6.4/1954=33...(9) HG2 GLN 64 - H ARG 348 far 2 71 3 - 5.5-21.2 HB3 TRP 72 - H ARG 48 far 0 96 0 - 7.4-10.0 HG2 GLN 64 - H ARG 48 far 0 71 0 - 7.4-13.1 QB PRO 40 - H ARG 48 far 0 92 0 - 9.7-11.2 Violated in 1 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 2.0-2.6 3.3=100 HG LEU 86 - H ARG 48 far 0 97 0 - 7.2-14.7 HG LEU 87 - H ARG 48 far 0 93 0 - 7.7-12.1 QB ARG 48 - H ARG 348 far 0 96 0 - 8.5-21.3 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.03 A increased from 3.58 A): 1 out of 9 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 99 1.7-4.0 1989=78, 2.1/744=54, 4.3/138=50, ~1185=35...(11) QG ARG 46 - H ARG 48 far 2 76 3 - 4.0-6.2 HG LEU 45 - H ARG 48 far 0 98 0 - 4.8-6.3 QB ALA 43 - H ARG 48 far 0 92 0 - 6.1-7.4 QB ALA 95 - H ARG 48 far 0 96 0 - 7.7-10.4 QG ARG 48 - H ARG 348 far 0 99 0 - 7.9-19.6 QB ALA 95 - H ARG 348 far 0 96 0 - 9.2-15.0 QB ALA 43 - H ARG 348 far 0 92 0 - 9.7-18.3 Violated in 1 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.19 A increased from 4.88 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 3.8-5.2 1954=100, 764/1958=74, 6.4/745=37, 7.8/136=29...(7) QD1 LEU 65 - H ARG 48 far 0 76 0 - 5.8-8.3 QD1 LEU 87 - H ARG 48 far 0 98 0 - 7.2-10.1 QD1 LEU 65 - H ARG 348 far 0 76 0 - 7.4-13.4 QD2 LEU 89 - H ARG 48 far 0 99 0 - 9.5-14.0 QD1 LEU 87 - H ARG 348 far 0 98 0 - 9.5-12.8 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.8-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.2-11.2 QD ARG 46 - H LEU 73 far 0 98 0 - 8.3-11.0 HA LEU 73 - H LEU 373 far 0 63 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 4.22 A increased from 3.75 A): 1 out of 4 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 3.6-4.4 2641=97, 1.8/2646=72, 3.9/315=61, 3.9/316=38...(15) QB PRO 40 - H LEU 73 poor 8 63 33 38 4.2-5.3 1567/5.9=18, 227/3.6=15, 251/7.6=7, 230/2646=4 HD3 ARG 78 - H LEU 73 far 0 99 0 - 7.2-11.7 QB PRO 40 - H LEU 373 far 0 63 0 - 8.9-14.9 Violated in 2 structures by 0.01 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.50 A increased from 4.58 A): 1 out of 12 assignments used, quality = 1.00: QB GLN 71 + H LEU 73 OK 100 100 100 100 5.1-5.8 3.9/315=89, 6.3=67, 5.3/319=59, 6.4/2641=46...(16) HG3 MET 83 - H LEU 73 far 14 95 15 - 4.6-7.7 QB GLU 67 - H LEU 373 far 2 92 3 - 4.8-17.9 HG3 PRO 40 - H LEU 73 far 0 68 0 - 6.6-7.9 QB GLN 71 - H LEU 373 far 0 100 0 - 7.3-15.0 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.7-9.9 QB GLU 67 - H LEU 73 far 0 92 0 - 8.3-9.8 QG GLU 90 - H LEU 73 far 0 100 0 - 8.9-13.4 HG3 MET 83 - H LEU 373 far 0 95 0 - 9.2-14.7 QG GLU 90 - H LEU 373 far 0 100 0 - 9.3-17.4 QB GLU 85 - H LEU 73 far 0 93 0 - 9.5-11.0 HG3 PRO 40 - H LEU 373 far 0 68 0 - 9.6-18.4 Violated in 14 structures by 0.10 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.6-4.0 1.8/753=71, 4.0=70, 3.1/1928=52, 3.1/106=43...(22) ?HB3 LEU 73 + H LEU 73 OK 84 92 100 91 2.1-3.0 1907=37, 1920/1928=32, 235/3.0=32, 998/290=27...(8) HB2 LEU 73 - H LEU 373 far 0 100 0 - 6.9-12.5 HG3 GLN 91 - H LEU 73 far 0 73 0 - 9.6-14.7 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 5 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-3.0 1906=78, 2649/3.0=73, 1895/1928=67, 1900/4.0=66...(15) QD2 LEU 68 - H LEU 73 far 0 100 0 - 5.3-8.5 QD2 LEU 68 - H LEU 373 far 0 100 0 - 9.6-15.7 HG LEU 65 - H LEU 73 far 0 99 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 5 assignments used, quality = 0.92: ?HB3 LEU 73 + H LEU 73 OK 87 98 100 89 2.1-3.0 4277/1928=32, 236/3.0=31, 2634/2641=29, 1931/106=28...(10) HG LEU 73 + H LEU 73 OK 37 100 38 100 1.6-4.4 2.1/1928=60, 3.0/753=49, 2.1/106=46, 1936=45...(23) HG LEU 73 - H LEU 373 far 0 100 0 - 7.0-10.6 QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 6 assignments used, quality = 0.79: QD1 LEU 73 + H LEU 73 OK 74 98 75 100 1.8-4.8 1928=98, 2.1/106=60, 3.1/753=58, 2.1/1936=54...(26) ?HB3 LEU 73 + H LEU 73 OK 22 38 100 57 2.1-3.0 237/3.0=16, 1777/106=14, 1002/290=11, 1915/1936=11...(10) HB3 ARG 44 - H LEU 73 far 0 76 0 - 4.7-7.7 QD1 LEU 73 - H LEU 373 far 0 98 0 - 5.3-7.5 HB3 ARG 44 - H LEU 373 far 0 76 0 - 9.0-15.6 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 5.06 A increased from 4.50 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 50 + H CYS 49 OK 100 100 100 100 4.4-5.1 3.0/141=94, 3.0/2026=59, 3.0/2025=54, 6.3=51...(9) HA GLN 64 - H CYS 349 lone 0 89 38 1 3.9-22.4 HA GLN 64 - H CYS 49 far 0 89 0 - 8.1-12.2 HA PHE 50 - H CYS 349 far 0 100 0 - 9.6-22.5 Violated in 1 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.61 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 46 + H CYS 49 OK 76 83 100 92 3.2-4.5 2003/761=55, 2002/760=46, 5.4/759=42, 6.9/138=29 HA PHE 92 - H CYS 49 far 0 99 0 - 7.7-12.3 Violated in 2 structures by 0.01 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.1-3.6 3.6=100 HA ARG 48 - H CYS 349 far 0 76 0 - 10.0-21.7 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.22: HA LEU 45 + H CYS 49 OK 22 98 28 81 4.4-5.7 1958/138=53, 5.4/757=34, 748/4.3=18, 747/4.0=11...(6) HA2 GLY 94 - H CYS 49 far 2 100 3 - 4.8-14.4 HA LEU 62 - H CYS 49 far 0 65 0 - 9.3-12.7 HA LEU 62 - H CYS 349 far 0 65 0 - 9.7-18.6 HA LEU 93 - H CYS 49 far 0 100 0 - 9.7-16.2 Violated in 20 structures by 0.93 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.1-3.0 1.8/761=79, 4.0=75, 773/141=41, 2002/757=23...(9) HD2 ARG 66 - H CYS 349 far 0 97 0 - 5.5-22.6 HB2 PHE 92 - H CYS 49 far 0 73 0 - 9.6-14.6 HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.7-14.0 HD2 ARG 66 - H CYS 49 far 0 97 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.96: HB3 CYS 49 + H CYS 49 OK 96 100 100 97 2.2-3.0 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=23...(9) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.70: QB ARG 48 + H CYS 49 OK 70 71 100 98 2.6-3.5 4.0=85, 3.3/138=60, 5.9/141=26, 6.1/761=24...(9) QB ARG 48 - H CYS 349 far 0 71 0 - 8.4-21.4 HG LEU 87 - H CYS 49 far 0 100 0 - 9.7-14.0 HG LEU 86 - H CYS 49 far 0 100 0 - 9.7-17.0 Violated in 4 structures by 0.01 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.57 A increased from 4.06 A): 1 out of 7 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 1.7-4.6 4.3=100 QG ARG 46 - H CYS 49 far 8 76 10 - 5.1-6.1 HG LEU 45 - H CYS 49 far 0 98 0 - 5.2-7.3 QB ALA 95 - H CYS 49 far 0 96 0 - 6.7-9.7 QG ARG 48 - H CYS 349 far 0 99 0 - 7.4-19.9 QB ALA 43 - H CYS 49 far 0 92 0 - 7.7-9.3 QB ALA 95 - H CYS 349 far 0 96 0 - 8.4-14.5 Violated in 2 structures by 0.00 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 7 assignments used, quality = 0.00: HB2 LEU 65 + H LEU 93 far 0 85 0 - 5.8-8.7 HB3 GLN 101 + H LEU 93 far 0 92 0 - 5.9-10.8 HB2 PRO 109 + H LEU 93 far 0 71 0 - 6.6-10.5 HB VAL 104 + H LEU 93 far 0 100 0 - 7.3-9.6 HB2 LEU 65 + H LEU 393 far 0 85 0 - 7.9-14.5 HB2 PRO 109 + H LEU 393 far 0 71 0 - 8.1-20.2 HB VAL 104 + H LEU 393 far 0 100 0 - 9.5-20.5 Violated in 20 structures by 2.96 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 93 + H LEU 93 OK 99 100 100 100 2.1-3.6 3282=84, 3.1/766=44, 3.1/3294=43, 1178/438=41...(17) HG LEU 62 - H LEU 393 poor 18 60 30 - 2.0-13.6 HG LEU 62 - H LEU 93 far 11 60 18 - 2.7-8.5 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.3-8.8 HB3 LEU 93 - H LEU 393 far 0 100 0 - 6.5-19.3 HB3 LEU 65 - H LEU 393 far 0 92 0 - 8.7-14.2 HB3 LEU 86 - H LEU 93 far 0 68 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.27 A increased from 3.60 A): 1 out of 12 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 2.2-4.6 3300=86, 2.1/3294=73, 3.1/765=71, 2.1/2718=64...(21) HB3 LEU 96 - H LEU 93 far 5 100 5 - 4.1-8.7 QG1 VAL 88 - H LEU 93 far 5 90 5 - 4.8-6.3 QG1 VAL 88 - H LEU 393 far 0 90 0 - 5.6-11.3 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.1-8.8 QD1 LEU 93 - H LEU 393 far 0 96 0 - 6.8-17.4 QD2 LEU 118 - H LEU 393 far 0 99 0 - 6.9-16.9 QD2 LEU 118 - H LEU 93 far 0 99 0 - 6.9-9.3 QD1 LEU 118 - H LEU 393 far 0 98 0 - 7.5-16.9 HB3 LEU 96 - H LEU 393 far 0 100 0 - 9.3-16.6 QG2 ILE 100 - H LEU 93 far 0 76 0 - 9.5-11.4 QG2 ILE 100 - H LEU 393 far 0 76 0 - 9.7-16.4 Violated in 3 structures by 0.03 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 4.14 A increased from 3.49 A): 2 out of 4 assignments used, quality = 0.91: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.9-4.2 3294=77, 2.1/766=69, 3.1/765=67, 881/2.9=66...(19) QD1 LEU 65 + H LEU 93 OK 42 71 63 95 4.0-5.8 3230/3.6=45, 1170/421=33, 4285/4.7=29, 2395/4.6=29...(16) QD1 LEU 65 - H LEU 393 far 0 71 0 - 5.7-9.9 QD2 LEU 93 - H LEU 393 far 0 85 0 - 6.8-16.9 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 5.38 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 3.7-5.5 3357=83, 3332/2.9=81, 3318/3294=73, 148/4.6=54...(19) QD1 LEU 96 - H LEU 393 far 2 85 3 - 5.0-14.3 Violated in 1 structures by 0.03 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H PHE 350 far 13 73 18 - 3.3-20.8 HA GLN 64 - H PHE 50 far 0 73 0 - 7.8-10.7 HA PHE 50 - H PHE 350 far 0 100 0 - 8.7-20.9 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 2 assignments used, quality = 0.89: HA ARG 48 + H PHE 50 OK 89 90 100 98 3.1-3.8 3.6/141=76, 1997=57, 3.4/777=38, 6.0/773=34...(8) HA ARG 48 - H PHE 350 far 0 90 0 - 8.8-20.4 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 46 + H PHE 50 far 4 83 5 - 5.4-6.9 HA PHE 92 + H PHE 50 far 0 99 0 - 5.9-9.8 HA PHE 92 + H PHE 350 far 0 99 0 - 9.6-15.8 HA PRO 112 + H PHE 50 far 0 81 0 - 9.9-15.4 Violated in 20 structures by 0.86 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.97: HB2 PHE 50 + H PHE 50 OK 97 100 100 97 2.3-3.1 1.8/775=68, 2021=67, 781/4.5=23, ~81=20...(10) HB2 PHE 47 - H PHE 50 far 0 97 0 - 4.2-7.2 HB2 PHE 50 - H PHE 350 far 0 100 0 - 7.9-18.6 QD ARG 46 - H PHE 50 far 0 98 0 - 8.0-9.0 HB2 PHE 47 - H PHE 350 far 0 97 0 - 8.7-19.7 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 = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.7-4.4 4.4=96, 760/141=70, 1.8/774=61, 6.0/770=29...(7) HD2 ARG 66 - H PHE 350 far 5 97 5 - 4.5-21.2 HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.0-11.6 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.2-12.3 HD2 ARG 66 - H PHE 50 far 0 97 0 - 8.7-14.6 Violated in 2 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 3.3-4.4 4.4=98, 1.8/773=78, 4.0/141=65, 6.0/770=30...(7) QD ARG 48 - H PHE 50 poor 19 85 25 90 3.2-6.7 5.3/141=46, 4.3/770=46, 2.1/777=42, 7.8/773=18...(6) HB3 HIS 51 - H PHE 50 far 0 93 0 - 5.1-6.6 QD ARG 48 - H PHE 350 far 0 85 0 - 5.9-20.1 Violated in 2 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.96: HB3 PHE 50 + H PHE 50 OK 96 99 100 97 2.1-2.8 1.8/772=72, 2017=69, 2370/779=22, ~81=21...(9) HB2 CYS 69 - H PHE 50 far 0 83 0 - 8.5-11.5 HB3 PHE 50 - H PHE 350 far 0 99 0 - 9.0-19.2 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 91 - H PHE 50 poor 18 100 35 52 4.3-7.3 4296/779=52 QB ARG 66 - H PHE 350 far 0 71 0 - 5.4-17.5 HG2 GLN 91 - H PHE 350 far 0 100 0 - 8.8-16.4 QB ARG 66 - H PHE 50 far 0 71 0 - 8.9-11.8 HG LEU 87 - H PHE 50 far 0 65 0 - 9.4-13.9 HG3 PRO 112 - H PHE 50 far 0 93 0 - 9.8-15.9 Violated in 18 structures by 0.64 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.21 A increased from 4.39 A): 2 out of 8 assignments used, quality = 1.00: QG ARG 48 + H PHE 50 OK 100 100 100 100 3.8-5.3 4.3/141=79, 3.4/770=74, 6.5/773=41, 7.2=37...(9) QB ALA 95 + H PHE 50 OK 30 100 30 100 4.8-7.6 278/4.5=79, 1714/772=73, 2008/775=71, 1711/779=58...(12) QG ARG 66 - H PHE 350 far 5 68 8 - 3.7-19.1 QG ARG 48 - H PHE 350 far 0 100 0 - 6.7-18.9 QB ALA 95 - H PHE 350 far 0 100 0 - 7.3-12.9 HG LEU 45 - H PHE 50 far 0 100 0 - 7.9-9.9 QG ARG 66 - H PHE 50 far 0 68 0 - 8.9-12.2 QB ALA 43 - H PHE 50 far 0 99 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 5.50 A increased from 4.71 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + H PHE 50 OK 100 100 100 100 3.4-5.7 279/4.5=83, 2509=83, 2013/772=76, 2009/775=73 QD1 LEU 68 - H PHE 350 far 2 100 3 - 5.2-15.8 Violated in 1 structures by 0.01 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 5.08 A increased from 4.28 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + H PHE 50 OK 97 100 98 100 3.4-4.9 2370/775=82, 2014/772=75, 281/4.5=72, 4296/776=68...(8) QD2 LEU 65 - H PHE 350 far 0 100 0 - 6.2-12.5 HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.4-10.7 Violated in 0 structures by 0.00 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 3.4-4.2 3.0/796=86, 4.6=86, 2.5/75=72, 772/4.5=55...(11) HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.8-10.4 HD3 PRO 97 - H HIS 51 far 0 83 0 - 8.9-11.7 HB2 PHE 50 - H HIS 351 far 0 100 0 - 9.6-18.5 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 2 assignments used, quality = 0.98: HB2 HIS 51 + H HIS 51 OK 98 99 100 99 2.2-3.0 2057=80, 1.8/2055=65, 2041/796=38, 4.0/320=35...(9) HB2 HIS 51 - H HIS 351 far 0 99 0 - 8.0-21.6 Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 4.03 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.94: HB3 HIS 51 + H HIS 51 OK 94 95 100 99 3.3-3.9 4.0=99 HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.5-7.9 HB3 HIS 51 - H HIS 351 far 0 95 0 - 6.5-20.6 HB3 CYS 49 - H HIS 351 far 0 100 0 - 9.6-24.4 Violated in 0 structures by 0.00 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.5-4.5 4.6=100 HB3 PHE 50 - H HIS 351 far 0 99 0 - 8.8-19.4 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 6 assignments used, quality = 0.00: HB2 GLN 64 + H HIS 51 far 10 97 10 - 5.1-8.3 HB2 GLN 64 + H HIS 351 far 0 97 0 - 6.5-18.5 QG GLU 54 + H HIS 51 far 0 98 0 - 8.1-10.6 HG2 PRO 58 + H HIS 351 far 0 96 0 - 9.2-18.8 HG3 GLU 67 + H HIS 51 far 0 85 0 - 9.4-13.8 HG2 PRO 58 + H HIS 51 far 0 96 0 - 9.6-14.1 Violated in 20 structures by 1.12 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.50 A increased from 5.08 A): 1 out of 6 assignments used, quality = 0.82: QB ALA 95 + H HIS 51 OK 82 100 83 100 3.6-6.3 1718/3.0=88, 278/4.5=82, 1727/4.6=76, 1714/4.6=64...(14) QB ALA 95 - H HIS 351 far 5 100 5 - 6.0-12.1 QG ARG 66 - H HIS 351 far 0 85 0 - 6.5-19.9 QG ARG 48 - H HIS 351 far 0 99 0 - 6.5-19.0 QG ARG 48 - H HIS 51 far 0 99 0 - 7.7-9.4 QG ARG 66 - H HIS 51 far 0 85 0 - 9.6-13.3 Violated in 2 structures by 0.05 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 HA TYR 52 - H TYR 352 far 0 100 0 - 4.9-15.3 HD2 PRO 58 - H TYR 352 far 0 100 0 - 5.0-14.8 HA ALA 63 - H TYR 352 far 0 100 0 - 6.9-20.4 HD2 PRO 58 - H TYR 52 far 0 100 0 - 7.5-10.6 HA GLN 64 - H TYR 352 far 0 73 0 - 8.0-20.3 HA GLN 64 - H TYR 52 far 0 73 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 1 out of 12 assignments used, quality = 0.52: HD2 PRO 97 + H TYR 52 OK 52 100 53 99 3.6-7.1 3426/149=56, 2061/791=47, ~3382=44, 6.4/1727=43...(10) HD3 PRO 58 - H TYR 352 poor 12 100 23 53 3.6-16.2 2161/4.5=26, 2061/3.3=17, 2160/6.5=11, 1715/1727=6 HA3 GLY 94 - H TYR 52 far 6 63 10 - 4.9-9.8 HD3 PRO 98 - H TYR 52 far 0 85 0 - 6.0-11.2 HA3 GLY 94 - H TYR 352 far 0 63 0 - 6.0-17.6 HA GLU 54 - H TYR 352 far 0 92 0 - 6.3-15.8 HA GLU 54 - H TYR 52 far 0 92 0 - 7.1-8.2 HA GLU 113 - H TYR 352 far 0 87 0 - 7.8-19.2 HD2 PRO 97 - H TYR 352 far 0 100 0 - 8.5-14.9 HD3 PRO 58 - H TYR 52 far 0 100 0 - 8.5-11.5 HD3 PRO 98 - H TYR 352 far 0 85 0 - 8.7-20.1 HA ARG 48 - H TYR 52 far 0 87 0 - 8.8-10.5 Violated in 4 structures by 0.27 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 4.34 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.96: HB2 HIS 51 + H TYR 52 OK 96 96 100 100 4.0-4.4 4.3=100 HB2 HIS 51 - H TYR 352 far 0 96 0 - 7.8-19.5 Violated in 2 structures by 0.01 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.97: QB TYR 52 + H TYR 52 OK 97 100 100 97 2.1-2.6 3.4=89, 2.1/149=38, 1713/1727=26, 5.2/151=23...(8) QB TYR 52 - H TYR 352 far 0 100 0 - 4.5-11.8 HB2 ASP 120 - H TYR 352 far 0 85 0 - 7.5-19.0 HB2 ASP 120 - H TYR 52 far 0 85 0 - 8.7-13.4 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 5 assignments used, quality = 0.87: QB ALA 95 + H TYR 52 OK 87 100 88 100 2.5-3.7 1727=100, 1718/151=43, 1713/791=38, 2051/4.3=24...(15) QB ALA 95 - H TYR 352 far 0 100 0 - 4.5-10.7 QG ARG 66 - H TYR 352 far 0 85 0 - 7.9-19.4 QG ARG 48 - H TYR 52 far 0 99 0 - 8.7-11.6 QG ARG 48 - H TYR 352 far 0 99 0 - 9.4-18.4 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 5 assignments used, quality = 0.21: HG LEU 96 + H TYR 52 OK 21 97 25 86 3.9-9.3 ~2060=44, 6.8/792=41, 6.2/789=32, ~1749=29 HG2 GLN 91 - H TYR 52 far 0 71 0 - 7.0-10.9 HG LEU 96 - H TYR 352 far 0 97 0 - 9.1-13.4 HG2 GLN 91 - H TYR 352 far 0 71 0 - 9.6-16.2 QB ARG 66 - H TYR 352 far 0 100 0 - 9.8-18.0 Violated in 17 structures by 1.35 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 2 out of 9 assignments used, quality = 0.65: HB3 GLU 60 + H TYR 352 OK 41 90 48 96 1.6-19.4 1.8/2253=72, 2044/4.6=62, 2049/4.6=60, 3.0/2481=7 HB3 PRO 97 + H TYR 52 OK 40 93 48 91 4.5-9.0 3.0/789=60, ~3382=39, ~2061=29, 8.1/792=28...(6) QB GLU 54 - H TYR 52 far 0 100 0 - 6.6-8.9 QB GLU 54 - H TYR 352 far 0 100 0 - 7.1-15.7 HB3 GLU 60 - H TYR 52 far 0 90 0 - 7.5-10.7 HB3 PRO 97 - H TYR 352 far 0 93 0 - 8.5-17.7 QB GLU 99 - H TYR 52 far 0 71 0 - 8.8-13.1 HG LEU 93 - H TYR 52 far 0 73 0 - 9.2-12.9 HB2 GLU 113 - H TYR 352 far 0 100 0 - 9.7-21.8 Violated in 5 structures by 0.66 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 + H TYR 352 far 8 76 10 - 4.3-14.5 HG3 PRO 58 + H TYR 52 far 0 76 0 - 7.6-11.9 HG3 GLU 113 + H TYR 352 far 0 99 0 - 8.6-20.8 Violated in 16 structures by 2.17 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.91: HA PHE 50 + H HIS 51 OK 91 100 100 91 2.1-2.4 2029=71, 81/75=28, 3.0/781=26, 2041/782=20...(9) HA GLN 64 - H HIS 351 far 0 73 0 - 6.5-20.7 HA GLN 64 - H HIS 51 far 0 73 0 - 7.6-11.1 HA PHE 50 - H HIS 351 far 0 100 0 - 9.8-20.8 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.50 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 50 + H GLU 53 OK 99 100 100 99 3.6-5.7 2071/2073=87, 262/4.0=76, 2090/2093=52, 76/7.4=22 QE PHE 50 - H GLU 353 far 0 100 0 - 7.2-14.7 Violated in 6 structures by 0.04 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 3.0=100 HA THR 56 - H GLU 353 far 2 78 3 - 3.7-18.3 HA2 GLY 57 - H GLU 53 far 0 76 0 - 4.6-7.3 HA2 GLY 57 - H GLU 353 far 0 76 0 - 4.6-16.1 HA THR 56 - H GLU 53 far 0 78 0 - 4.7-7.2 HA GLU 60 - H GLU 353 far 0 99 0 - 4.7-17.5 HA ALA 117 - H GLU 353 far 0 97 0 - 6.1-19.5 HA GLU 60 - H GLU 53 far 0 99 0 - 7.0-9.2 HA GLU 53 - H GLU 353 far 0 100 0 - 7.2-18.5 HA ALA 117 - H GLU 53 far 0 97 0 - 8.8-16.0 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 7 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 2084/2093=34, 3.7/150=30, 2071/797=19...(8) HD2 PRO 58 - H GLU 53 far 0 96 0 - 4.9-9.1 HA TYR 52 - H GLU 353 far 0 100 0 - 5.0-16.9 HD2 PRO 58 - H GLU 353 far 0 96 0 - 6.8-14.0 HA GLU 114 - H GLU 353 far 0 90 0 - 8.3-21.9 HA GLN 64 - H GLU 53 far 0 89 0 - 9.5-12.6 HA ALA 63 - H GLU 353 far 0 100 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.2-4.0 4.0=100 QB TYR 52 - H GLU 353 far 2 99 3 - 2.4-13.0 HB2 ASP 120 - H GLU 53 far 0 96 0 - 7.2-14.2 HB2 ASP 120 - H GLU 353 far 0 96 0 - 7.4-18.3 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.7-2.2 2093=100, 96/3.0=74, 2.5/803=69, 2.5/802=65...(16) QG GLU 53 - H GLU 353 far 0 100 0 - 4.8-17.8 HB3 GLN 64 - H GLU 53 far 0 90 0 - 7.5-11.2 HB3 GLN 64 - H GLU 353 far 0 90 0 - 9.2-19.6 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 6 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.2-3.7 4.0=100 HB2 GLU 53 - H GLU 353 far 0 100 0 - 5.5-20.5 QB ARG 123 - H GLU 53 far 0 100 0 - 7.5-14.2 HB3 GLN 101 - H GLU 53 far 0 78 0 - 9.0-14.2 HB2 LEU 65 - H GLU 53 far 0 68 0 - 9.3-12.8 HB3 GLN 101 - H GLU 353 far 0 78 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.8-3.5 4.0=87, 2.5/2093=73, 1.8/802=70, ~96=31...(11) HB3 GLU 53 - H GLU 353 far 0 97 0 - 4.5-19.9 HG2 ARG 123 - H GLU 53 far 0 81 0 - 7.4-14.5 HB ILE 100 - H GLU 53 far 0 93 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.65: HB2 ASP 120 + H ASP 120 OK 65 68 100 95 2.1-2.7 1.8/1494=65, 1496=52, 4.3/597=30, 3957/806=22...(10) QB TYR 52 - H ASP 420 far 0 99 0 - 6.1-13.9 QB TYR 52 - H ASP 120 far 0 99 0 - 7.0-10.5 HB2 ASP 120 - H ASP 420 far 0 68 0 - 7.2-13.4 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 11 assignments used, quality = 0.62: HB VAL 119 + H ASP 120 OK 41 100 43 96 2.7-4.4 2.1/806=54, 2.1/807=49, 4.3=45, 3967/599=42...(8) HG2 PRO 58 + H ASP 120 OK 36 96 53 71 2.7-6.6 1486/1494=28, 1755/806=18, 1489/1496=17, 169/628=16...(7) HG2 PRO 58 - H ASP 420 far 0 96 0 - 4.6-11.1 HG2 PRO 97 - H ASP 420 far 0 97 0 - 4.9-16.8 HB VAL 119 - H ASP 420 far 0 100 0 - 5.7-14.5 QG GLU 54 - H ASP 420 far 0 98 0 - 5.9-15.7 QB GLN 107 - H ASP 120 far 0 68 0 - 6.7-8.4 QB GLN 107 - H ASP 420 far 0 68 0 - 6.8-16.9 HG2 PRO 97 - H ASP 120 far 0 97 0 - 6.9-9.3 QG GLU 54 - H ASP 120 far 0 98 0 - 7.2-10.7 HG3 GLU 114 - H ASP 120 far 0 100 0 - 7.7-10.2 Violated in 11 structures by 0.20 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 1.3-3.3 3981=82, 2.1/807=64, 3979/599=54, 1761/3.0=51...(16) QG2 VAL 119 - H ASP 420 far 0 100 0 - 6.0-10.1 Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.3-4.0 3970=94, 2.1/806=76, 3969/599=70, 3958/3.6=63...(16) QG1 VAL 119 - H ASP 420 far 2 100 3 - 4.5-12.1 Violated in 2 structures by 0.01 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.98: QB GLU 54 + H ALA 55 OK 98 100 100 98 2.6-3.8 4.0=79, 2.1/809=55, 2115/2.9=43, ~2117=22...(10) HB3 PRO 97 - H ALA 355 far 2 81 3 - 3.8-18.6 HB3 PRO 97 - H ALA 55 far 0 81 0 - 4.9-10.2 QB GLU 54 - H ALA 355 far 0 100 0 - 5.4-15.5 HB3 GLU 60 - H ALA 55 far 0 98 0 - 6.4-9.2 HB3 PRO 98 - H ALA 355 far 0 71 0 - 7.7-24.3 HB3 GLU 60 - H ALA 355 far 0 98 0 - 7.8-17.0 Violated in 1 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.33 A increased from 3.65 A): 1 out of 9 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 2.9-4.2 4.4=95, 2.1/808=86, 101/3.6=67, 1344/4.6=40...(14) QG GLU 54 - H ALA 355 far 2 92 3 - 4.2-14.8 HG2 PRO 97 - H ALA 355 far 0 100 0 - 5.9-18.0 HG2 PRO 97 - H ALA 55 far 0 100 0 - 6.6-10.0 QG GLU 125 - H ALA 55 far 0 71 0 - 6.6-18.4 HB VAL 119 - H ALA 55 far 0 98 0 - 8.0-13.2 HG2 PRO 58 - H ALA 55 far 0 87 0 - 8.7-10.7 HG2 PRO 58 - H ALA 355 far 0 87 0 - 9.3-15.3 HB VAL 119 - H ALA 355 far 0 98 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.73: HB3 GLU 53 + H ALA 55 OK 73 73 100 99 2.1-2.9 ~1709=53, ~1710=40, 5.8/808=40, ~2077=39...(12) HG2 ARG 123 - H ALA 55 far 0 99 0 - 6.3-13.2 HB3 GLU 53 - H ALA 355 far 0 73 0 - 7.0-20.2 HG2 ARG 123 - H ALA 355 far 0 99 0 - 7.2-18.2 HB ILE 100 - H ALA 55 far 0 100 0 - 8.7-11.9 HB ILE 100 - H ALA 355 far 0 100 0 - 9.4-18.1 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 2.1-2.3 2.9=100 QB ALA 55 - H ALA 355 far 0 100 0 - 4.0-17.5 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 = 0.82: QG2 THR 56 + H ALA 55 OK 82 83 100 99 3.5-4.3 4.0/153=60, ~4150=46, 2081/810=35, ~2106=32...(15) QG2 THR 56 - H ALA 355 far 2 83 3 - 5.0-15.0 Violated in 0 structures by 0.00 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.4-4.7 2186=96, 3.6/153=75, 5.0/1707=59, 821/4.6=59...(12) HD2 PRO 97 - H THR 356 far 9 87 10 - 4.3-16.7 HA GLU 54 - H THR 356 far 2 100 3 - 3.9-15.6 HD2 PRO 97 - H THR 56 far 0 87 0 - 5.7-9.1 HD3 PRO 98 - H THR 356 far 0 100 0 - 5.9-21.3 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.5-7.2 HD3 PRO 58 - H THR 356 far 0 81 0 - 7.4-13.1 HD3 PRO 98 - H THR 56 far 0 100 0 - 8.1-14.0 QA GLY 128 - H THR 356 far 0 100 0 - 8.2-28.3 QA GLY 128 - H THR 56 far 0 100 0 - 9.8-23.7 HD2 PRO 126 - H THR 56 far 0 93 0 - 9.9-22.3 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.43 A increased from 4.17 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 3.0-4.4 2091=66, 2078/818=61, 2.5/816=61, 2.5/2096=60...(11) QG GLU 53 - H THR 356 far 2 100 3 - 4.2-17.7 Violated in 1 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.86 A increased from 4.32 A): 2 out of 7 assignments used, quality = 0.96: HB2 GLU 53 + H THR 56 OK 95 95 100 100 4.0-4.9 2096=94, 1.8/816=80, 2.5/814=79, 1709/1707=56...(12) HB3 GLU 60 + H THR 56 OK 25 87 30 97 4.9-6.9 2109/3.0=63, 2233/818=62, 2102/4.1=54, ~2108=33...(6) HB2 GLU 53 - H THR 356 far 2 95 3 - 4.9-20.1 QB ARG 123 - H THR 56 far 2 95 3 - 4.9-13.2 QB ARG 123 - H THR 356 far 0 95 0 - 6.5-18.0 HB3 GLU 60 - H THR 356 far 0 87 0 - 7.5-16.2 HB3 PRO 98 - H THR 356 far 0 100 0 - 8.5-24.9 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.4-3.5 2094=83, 1.8/2096=79, 2.5/814=79, 2081/818=66...(12) HB3 GLU 53 - H THR 356 far 2 100 3 - 5.0-19.7 HB ILE 100 - H THR 56 far 0 65 0 - 8.5-12.1 HB ILE 100 - H THR 356 far 0 65 0 - 9.4-18.0 HB3 ARG 124 - H THR 56 far 0 97 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.3-3.2 1707=99, 2.9/153=49, 2106/3.0=42, 4150/4.1=36...(11) QB ALA 55 - H THR 356 far 0 99 0 - 5.5-17.0 HB3 LEU 118 - H THR 356 far 0 68 0 - 9.9-21.7 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 1.7-2.6 4.0=84, 2.1/2119=60, ~110=37, 2078/814=37...(16) QG2 THR 56 - H THR 356 far 0 99 0 - 4.7-13.9 HG3 GLN 91 - H THR 356 far 0 97 0 - 9.4-21.1 Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.61 A increased from 3.04 A): 2 out of 8 assignments used, quality = 0.89: HB THR 56 + H GLY 57 OK 67 97 70 98 3.4-4.5 2.1/827=60, 110/3.6=58, 4.4=56, 2119/4.6=32...(14) HA THR 56 + H GLY 57 OK 65 65 100 100 3.2-3.6 3.6=100 HA ALA 55 - H GLY 57 poor 19 100 23 86 3.6-5.5 2.1/826=41, 2117/821=28, 2124=24, 6.1/827=19...(9) HB THR 56 - H GLY 357 far 2 97 3 - 3.0-16.9 HA THR 56 - H GLY 357 far 2 65 3 - 2.7-16.4 HA ALA 55 - H GLY 357 far 0 100 0 - 7.3-16.4 HA LEU 122 - H GLY 57 far 0 57 0 - 9.8-16.4 HA LEU 122 - H GLY 357 far 0 57 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 9 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.4-3.0 2.9=100 HA ALA 117 - H GLY 357 far 4 78 5 - 2.5-15.9 HA GLU 53 - H GLY 357 far 0 93 0 - 3.8-16.2 HA GLU 53 - H GLY 57 far 0 93 0 - 4.6-6.0 HA2 GLY 57 - H GLY 357 far 0 97 0 - 5.1-12.4 HA GLU 60 - H GLY 57 far 0 100 0 - 5.4-7.9 HA GLU 60 - H GLY 357 far 0 100 0 - 6.7-14.6 HA LEU 118 - H GLY 357 far 0 65 0 - 6.9-18.8 HA ALA 117 - H GLY 57 far 0 78 0 - 7.2-13.8 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.94: HA GLU 54 + H GLY 57 OK 94 100 98 97 2.7-4.1 2185=49, 2183/400=34, 3.4/825=32, 2186/4.6=30...(14) HD2 PRO 97 - H GLY 357 far 7 97 8 - 2.4-15.6 HD2 PRO 97 - H GLY 57 far 7 97 8 - 4.4-8.7 HD3 PRO 58 - H GLY 57 far 0 93 0 - 4.5-4.8 HA GLU 54 - H GLY 357 far 0 100 0 - 4.9-13.9 HD3 PRO 58 - H GLY 357 far 0 93 0 - 5.3-11.8 HD3 PRO 98 - H GLY 357 far 0 99 0 - 5.9-20.3 HD3 PRO 98 - H GLY 57 far 0 99 0 - 8.5-13.3 QA GLY 128 - H GLY 357 far 0 98 0 - 8.8-27.3 HD2 PRO 126 - H GLY 57 far 0 99 0 - 9.7-21.9 Violated in 3 structures by 0.01 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 5.38 A increased from 4.31 A): 3 out of 12 assignments used, quality = 0.97: QB GLU 54 + H GLY 57 OK 85 87 98 100 4.1-5.7 2.5/821=96, 2.1/825=76, 5.2/826=54, 2193/400=46...(13) HB3 GLU 60 + H GLY 57 OK 70 100 70 100 3.5-6.7 2233/827=80, 2109/3.6=68, 3.0/824=67, 2251/398=63...(7) HB2 GLU 53 + H GLY 57 OK 37 68 55 99 5.2-6.3 6.5/821=46, 2582/827=46, 2.5/823=44, 815/4.6=41...(10) QB ARG 123 - H GLY 57 far 10 68 15 - 4.6-12.1 QB GLU 54 - H GLY 357 far 4 87 5 - 5.6-13.5 HB2 GLU 53 - H GLY 357 far 2 68 3 - 5.6-17.6 HB3 GLU 60 - H GLY 357 far 0 100 0 - 6.1-14.2 QB ARG 123 - H GLY 357 far 0 68 0 - 6.2-16.9 HB3 PRO 98 - H GLY 357 far 0 97 0 - 7.8-23.8 HB2 GLU 113 - H GLY 357 far 0 89 0 - 8.4-19.8 HG LEU 93 - H GLY 357 far 0 100 0 - 9.0-21.0 HB2 PRO 109 - H GLY 357 far 0 98 0 - 9.8-21.3 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.91 A increased from 4.13 A): 2 out of 7 assignments used, quality = 0.99: QG GLU 53 + H GLY 57 OK 95 98 98 100 3.3-5.5 2078/827=68, 1710/826=53, 814/4.6=48, 2087/400=39...(12) HB2 GLU 60 + H GLY 57 OK 84 87 100 97 2.6-5.4 2236/827=61, 3.0/824=56, 4.1/398=48, 2107/3.6=31...(6) QG GLU 53 - H GLY 357 far 2 98 3 - 5.0-15.5 HB2 GLU 60 - H GLY 357 far 2 87 3 - 5.4-12.6 QB GLU 114 - H GLY 357 far 0 57 0 - 7.6-18.4 HB2 LEU 118 - H GLY 357 far 0 76 0 - 8.6-19.8 HB3 GLN 64 - H GLY 57 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 5.50 A increased from 4.75 A): 1 out of 7 assignments used, quality = 0.99: HG3 GLU 60 + H GLY 57 OK 99 99 100 100 3.1-5.6 2229/827=82, 2105/4.4=70, 2108/3.6=62, 2239/398=54...(6) HG3 GLU 60 - H GLY 357 far 2 99 3 - 3.6-14.0 QG GLU 99 - H GLY 357 far 0 76 0 - 6.4-16.2 HG2 GLN 101 - H GLY 357 far 0 95 0 - 7.0-19.9 QG GLU 99 - H GLY 57 far 0 76 0 - 7.2-11.3 HG2 GLN 101 - H GLY 57 far 0 95 0 - 9.5-13.3 HG2 GLU 114 - H GLY 357 far 0 60 0 - 10.0-22.2 Violated in 5 structures by 0.03 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.50 A increased from 4.76 A): 1 out of 11 assignments used, quality = 0.76: QG GLU 54 + H GLY 57 OK 76 78 98 100 4.9-5.9 3.4/821=88, 5.5/826=53, 2190/400=50, 2.1/822=36...(12) QG GLU 54 - H GLY 357 far 14 78 18 - 3.7-14.8 HG2 PRO 97 - H GLY 357 far 2 100 3 - 5.1-17.2 HB VAL 119 - H GLY 57 far 2 90 3 - 5.8-11.1 HG2 PRO 58 - H GLY 357 far 0 71 0 - 6.1-12.4 QG GLU 125 - H GLY 57 far 0 87 0 - 6.2-18.5 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.3-7.0 HG2 PRO 97 - H GLY 57 far 0 100 0 - 6.5-11.0 HB VAL 119 - H GLY 357 far 0 90 0 - 7.5-17.0 HG3 GLU 114 - H GLY 357 far 0 90 0 - 8.6-20.9 HB2 GLN 64 - H GLY 57 far 0 100 0 - 9.8-12.7 Violated in 10 structures by 0.11 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 4.80 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 55 + H GLY 57 OK 99 99 100 100 4.1-4.8 4151=87, 2106/3.6=67, 817/4.6=62, 4150/4.4=61...(13) QB ALA 55 - H GLY 357 far 0 99 0 - 5.6-15.4 HB3 LEU 118 - H GLY 357 far 0 68 0 - 8.6-19.9 Violated in 2 structures by 0.00 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 1.3-3.1 4.1=90, 1773/4.6=40, 2.1/2118=38, 2229/824=30...(19) QG2 THR 56 - H GLY 357 far 2 99 3 - 3.6-12.3 HB3 LEU 62 - H GLY 57 far 0 71 0 - 8.6-12.4 HG3 GLN 91 - H GLY 357 far 0 97 0 - 9.0-20.5 HB3 LEU 62 - H GLY 357 far 0 71 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 4.20 A increased from 3.53 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.8-4.0 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 2 87 3 - 4.6-10.0 HG2 GLN 59 - HE22 GLN 359 far 2 85 3 - 4.7-10.1 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 5.8-14.3 HG3 GLN 64 - HE22 GLN 359 far 0 100 0 - 6.4-15.7 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 7.6-11.7 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 9.5-21.3 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.81 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.2-4.0 3.5=100 HG2 GLN 59 - HE21 GLN 359 far 2 85 3 - 4.3-9.8 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 5.4-10.7 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 7.3-14.5 HG3 GLN 64 - HE21 GLN 359 far 0 100 0 - 7.7-14.4 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 7.7-11.4 QB GLU 90 - HE21 GLN 359 far 0 96 0 - 9.0-20.5 Violated in 3 structures by 0.03 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.6-2.9 3.0=100 HA2 GLY 57 - H GLU 60 far 0 76 0 - 3.8-5.6 HA ALA 117 - H GLU 60 far 0 97 0 - 4.2-11.3 HA THR 56 - H GLU 60 far 0 78 0 - 4.6-6.9 HA GLU 60 - H GLU 360 far 0 99 0 - 4.8-11.0 HA ALA 117 - H GLU 360 far 0 97 0 - 5.1-13.1 HA GLU 53 - H GLU 360 far 0 100 0 - 5.3-17.8 HA2 GLY 57 - H GLU 360 far 0 76 0 - 5.8-10.7 HA THR 56 - H GLU 360 far 0 78 0 - 7.4-13.0 HA GLU 53 - H GLU 60 far 0 100 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.60 A increased from 4.09 A): 2 out of 10 assignments used, quality = 0.91: HA2 GLY 57 + H GLN 59 OK 86 89 98 99 3.5-4.8 3.7/834=64, 2147/832=61, 1.8/170=56, 5.6/836=43...(8) HA ALA 117 + H GLN 59 OK 35 90 45 85 3.3-8.7 1624/840=41, ~1292=34, 868/167=22, 8.0/841=13...(9) HA GLU 60 - H GLN 59 far 5 100 5 - 4.6-6.1 HA2 GLY 57 - H GLN 359 far 2 89 3 - 4.4-9.7 HA GLU 60 - H GLN 359 far 0 100 0 - 5.3-10.8 HA ALA 117 - H GLN 359 far 0 90 0 - 5.4-10.6 HA THR 56 - H GLN 59 far 0 63 0 - 6.2-8.6 HA GLU 53 - H GLN 359 far 0 99 0 - 7.4-17.1 HA THR 56 - H GLN 359 far 0 63 0 - 7.8-12.8 HA GLU 53 - H GLN 59 far 0 99 0 - 8.0-11.5 Violated in 3 structures by 0.06 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.26 A increased from 3.78 A): 1 out of 9 assignments used, quality = 1.00: HD2 PRO 58 + H GLN 59 OK 100 100 100 100 3.8-4.2 2.3/836=83, 1.8/834=81, 2.3/2166=69, 2181=61...(10) HA TYR 52 - H GLN 359 far 17 100 18 - 3.6-15.2 HD2 PRO 58 - H GLN 359 far 2 100 3 - 4.7-9.6 HA TYR 52 - H GLN 59 far 0 100 0 - 5.4-9.3 HA GLU 114 - H GLN 59 far 0 98 0 - 6.6-11.7 HA ALA 63 - H GLN 59 far 0 100 0 - 7.1-9.2 HA GLU 114 - H GLN 359 far 0 98 0 - 8.4-13.1 HA ALA 63 - H GLN 359 far 0 100 0 - 9.0-12.9 HA GLN 64 - H GLN 59 far 0 73 0 - 9.5-11.6 Violated in 3 structures by 0.01 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 12 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.5-2.7 2.9=100 HA GLN 59 - H GLN 359 far 2 100 3 - 1.8-7.4 HA PRO 112 - H GLN 359 far 0 83 0 - 6.3-13.3 HA PRO 112 - H GLN 59 far 0 83 0 - 6.8-10.0 HA ALA 115 - H GLN 359 far 0 76 0 - 7.1-14.2 QA GLY 121 - H GLN 59 far 0 89 0 - 7.1-11.6 HA ALA 115 - H GLN 59 far 0 76 0 - 7.2-11.2 HA GLN 91 - H GLN 359 far 0 97 0 - 7.2-19.0 HA LEU 89 - H GLN 359 far 0 73 0 - 7.2-15.8 HA GLN 105 - H GLN 359 far 0 93 0 - 8.2-20.6 QA GLY 121 - H GLN 359 far 0 89 0 - 8.5-13.6 HA LEU 89 - H GLN 59 far 0 73 0 - 9.0-12.7 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 13 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.7-3.4 2.3/836=78, 1.8/832=71, 2.3/2166=64, 2164=52...(17) HA3 GLY 94 - H GLN 359 far 11 63 18 - 3.4-19.0 HD3 PRO 58 - H GLN 359 far 2 100 3 - 4.3-8.3 HA GLU 113 - H GLN 59 far 0 87 0 - 4.8-9.6 HD2 PRO 97 - H GLN 359 far 0 100 0 - 5.1-14.4 HA GLU 113 - H GLN 359 far 0 87 0 - 6.0-10.9 HA GLU 54 - H GLN 59 far 0 92 0 - 6.7-9.9 HD2 PRO 97 - H GLN 59 far 0 100 0 - 6.8-10.8 HA GLU 54 - H GLN 359 far 0 92 0 - 7.3-14.6 HA VAL 104 - H GLN 59 far 0 85 0 - 7.8-14.8 HA VAL 104 - H GLN 359 far 0 85 0 - 8.4-18.0 HD3 PRO 98 - H GLN 359 far 0 85 0 - 8.6-19.6 HD3 PRO 112 - H GLN 359 far 0 97 0 - 9.2-16.0 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 7 assignments used, quality = 0.45: HG2 GLN 59 + H GLN 59 OK 45 87 53 98 2.7-4.3 2.5/837=70, 4.9=34, 3.5/167=33, 3.5/165=31...(14) HG2 GLN 59 - H GLN 359 far 15 87 18 - 2.9-11.1 HG2 GLU 113 - H GLN 59 far 0 85 0 - 6.2-11.0 HG2 GLU 113 - H GLN 359 far 0 85 0 - 7.1-12.6 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.2-9.1 HG3 GLN 64 - H GLN 359 far 0 100 0 - 9.1-13.5 QB GLU 90 - H GLN 359 far 0 95 0 - 9.3-18.9 Violated in 16 structures by 0.36 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.61 A increased from 3.40 A): 1 out of 4 assignments used, quality = 0.57: HG2 PRO 58 + H GLN 59 OK 57 60 98 98 1.7-3.6 2.3/834=55, 1.8/2166=54, 2.3/832=51, 5.0=37...(12) HG2 PRO 58 - H GLN 359 far 3 60 5 - 3.5-8.3 HG3 GLU 113 - H GLN 59 far 0 99 0 - 5.7-12.2 HG3 GLU 113 - H GLN 359 far 0 99 0 - 7.3-12.8 Violated in 0 structures by 0.00 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 17 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 98 2.1-2.9 3.2=76, 2.5/835=45, 3.9/167=21, 2212/4.7=21...(19) QB GLN 59 - H GLN 359 far 5 95 5 - 2.0-8.1 HB2 GLU 60 - H GLN 59 far 0 100 0 - 3.9-5.7 HB2 GLU 60 - H GLN 359 far 0 100 0 - 5.3-9.8 HB2 PRO 112 - H GLN 359 far 0 71 0 - 5.9-12.2 HG3 PRO 97 - H GLN 359 far 0 76 0 - 7.0-15.4 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.3-9.1 HB2 LEU 118 - H GLN 59 far 0 100 0 - 7.4-13.4 QB GLU 114 - H GLN 59 far 0 98 0 - 7.8-12.3 HG3 PRO 97 - H GLN 59 far 0 76 0 - 8.1-12.3 HG2 PRO 109 - H GLN 359 far 0 89 0 - 8.2-17.9 QB GLN 105 - H GLN 359 far 0 63 0 - 8.4-19.9 HG2 PRO 109 - H GLN 59 far 0 89 0 - 8.4-14.5 QG GLU 90 - H GLN 359 far 0 89 0 - 8.8-20.1 QB GLU 114 - H GLN 359 far 0 98 0 - 9.0-13.4 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.1-11.9 HB2 LEU 118 - H GLN 359 far 0 100 0 - 9.3-15.7 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 5.50 A increased from 4.88 A): 1 out of 10 assignments used, quality = 0.95: HB2 LEU 62 + H GLN 59 OK 95 100 95 100 4.2-6.2 2198/2.9=94, 3.1/842=54, 883/161=52, 6.7/162=41...(15) HB2 LEU 62 - H GLN 359 far 7 100 8 - 4.6-11.1 HG3 ARG 123 - H GLN 59 far 0 100 0 - 6.4-14.5 HG3 PRO 109 - H GLN 359 far 0 100 0 - 7.2-17.0 HG3 ARG 123 - H GLN 359 far 0 100 0 - 7.6-15.8 HG3 ARG 103 - H GLN 59 far 0 97 0 - 7.8-17.6 HG3 PRO 109 - H GLN 59 far 0 100 0 - 8.1-13.5 HG LEU 89 - H GLN 359 far 0 78 0 - 9.0-18.5 HG3 ARG 103 - H GLN 359 far 0 97 0 - 9.4-21.1 HG LEU 89 - H GLN 59 far 0 78 0 - 9.9-15.5 Violated in 8 structures by 0.15 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 + H GLN 59 poor 20 99 20 - 4.7-7.9 HG LEU 62 + H GLN 359 far 5 99 5 - 4.1-11.1 QB ALA 115 + H GLN 359 far 2 99 3 - 4.7-11.7 QB ALA 115 + H GLN 59 far 0 99 0 - 6.0-8.7 Violated in 15 structures by 0.73 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.46 A increased from 4.20 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 116 + H GLN 59 OK 99 99 100 100 1.1-4.9 4137/837=85, 1621/836=67, 2138/3.9=60, 1625/3.5=50...(31) QB ALA 116 + H GLN 359 OK 27 99 28 100 1.5-6.9 4135=99, 1618/4218=61, 1622/4.9=17, 2206/4.9=13...(21) Violated in 1 structures by 0.01 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.50 A increased from 5.05 A): 2 out of 4 assignments used, quality = 0.93: QG2 VAL 119 + H GLN 59 OK 89 99 90 100 3.8-6.2 2131/3.9=79, 2140/3.9=77, 1758/834=76, 2145/832=69...(14) QG2 VAL 119 + H GLN 359 OK 34 99 48 72 3.4-9.6 8.6/4135=26, 2156/2164=14, 2140/2176=13, 2131/2172=13...(12) HG LEU 65 - H GLN 359 far 0 100 0 - 7.3-15.9 HG LEU 65 - H GLN 59 far 0 100 0 - 8.4-11.0 Violated in 9 structures by 0.22 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.1-5.6 4308=65, 2196/2.9=65, 3.1/838=63, 1619/840=56...(26) QD1 LEU 62 + H GLN 359 OK 34 98 35 100 3.6-7.5 2.1/4218=94, 1619/4135=82, ~4214=67, 2196/3.0=23...(25) Violated in 1 structures by 0.01 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.69 A increased from 4.41 A): 1 out of 11 assignments used, quality = 0.59: HD3 PRO 58 + HE21 GLN 59 OK 59 65 93 97 1.6-5.4 1.8/846=40, 5.6/165=36, 866/1.7=32, 3.0/848=30...(17) HD3 PRO 58 - HE21 GLN 359 poor 15 65 23 - 4.0-9.6 HA GLU 113 - HE21 GLN 59 far 12 97 13 - 3.1-8.3 HA3 GLY 94 - HE21 GLN 359 far 7 100 8 - 4.2-20.2 HA GLU 113 - HE21 GLN 359 far 0 97 0 - 5.4-13.4 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 5.7-19.7 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 6.0-14.0 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.1-9.8 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 8.2-13.6 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 8.3-18.2 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 8.7-14.6 Violated in 3 structures by 0.15 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.87 A increased from 4.32 A): 3 out of 11 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 1.5-5.0 1316/3.5=77, 5.5=68, 2.9/165=67, ~167=53...(15) HA ALA 116 + HE21 GLN 59 OK 57 81 73 97 3.5-6.4 2.1/850=67, ~856=39, 4118/3.9=28, 4.9/849=28...(13) HA ALA 116 + HE21 GLN 359 OK 23 81 38 76 2.5-11.9 2.1/850=26, ~2206=19, ~1622=17, ~856=16...(11) HA GLN 59 - HE21 GLN 359 far 17 97 18 - 3.5-8.5 HA ALA 115 - HE21 GLN 359 far 2 98 3 - 4.1-16.3 HA ALA 115 - HE21 GLN 59 far 2 98 3 - 5.4-10.5 HA GLN 105 - HE21 GLN 359 far 2 63 3 - 5.0-22.5 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 6.4-18.0 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 7.3-20.4 QA GLY 106 - HE21 GLN 359 far 0 99 0 - 8.5-22.7 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 3 out of 10 assignments used, quality = 0.83: HA2 GLY 57 + HE21 GLN 59 OK 59 97 63 97 1.6-7.3 3.7/843=64, ~399=54, 831/165=36, 2147/846=35...(8) HA ALA 117 + HE21 GLN 59 OK 41 78 55 95 1.8-7.3 ~855=63, 2.1/849=48, 1624/850=47, 868/1.7=32...(6) HA GLU 60 + HE21 GLN 59 OK 30 100 38 79 4.2-8.6 6.4/165=34, 5.4/844=25, 134/3.9=21, 8.5=20...(8) HA2 GLY 57 - HE21 GLN 359 far 10 97 10 - 4.4-10.9 HA GLU 60 - HE21 GLN 359 far 2 100 3 - 4.9-12.4 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.3-11.5 HA GLU 53 - HE21 GLN 359 far 0 93 0 - 6.6-18.7 HA ALA 117 - HE21 GLN 359 far 0 78 0 - 6.9-11.8 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 6.9-16.4 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 8.4-13.6 Violated in 7 structures by 0.11 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.39 A increased from 5.07 A): 2 out of 8 assignments used, quality = 0.95: HD2 PRO 58 + HE21 GLN 59 OK 92 100 93 100 3.4-6.7 1.8/843=94, 832/165=62, ~866=39, 3.0/848=36...(14) HD2 PRO 58 + HE21 GLN 359 OK 31 100 43 72 2.6-11.0 3.0/848=20, ~4254=15, ~854=11, 832/163=11...(12) HA TYR 52 - HE21 GLN 359 poor 19 100 25 78 3.7-17.3 2.5/847=77 HA GLU 114 - HE21 GLN 59 far 2 98 3 - 4.2-10.5 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 6.8-11.9 HA GLU 114 - HE21 GLN 359 far 0 98 0 - 7.4-15.5 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 7.6-11.1 HA ALA 63 - HE21 GLN 359 far 0 100 0 - 9.0-12.8 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 poor 9 83 43 25 1.9-13.7 2.5/846=9, 2061/3428=6, 2060/3350=4, 2061/2163=4 QB TYR 52 - HE21 GLN 59 far 0 83 0 - 6.4-10.2 Violated in 18 structures by 2.31 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.15 A increased from 3.91 A): 3 out of 14 assignments used, quality = 0.93: HB3 PRO 58 + HE21 GLN 59 OK 68 99 70 98 2.3-4.9 3.0/843=52, 3.9/165=42, 2138/850=40, 4254/1.7=30...(18) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 1.5-4.2 3.9=100 HB3 PRO 58 + HE21 GLN 359 OK 38 99 53 72 1.4-9.9 4257/1658=26, 4254/1.7=18, 2138/850=15, 3.0/846=9...(16) QB GLN 59 - HE21 GLN 359 far 5 63 8 - 4.5-7.4 HG3 GLN 101 - HE21 GLN 359 far 2 60 3 - 4.3-20.7 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 5.2-20.2 HB2 GLN 101 - HE21 GLN 359 far 0 71 0 - 5.8-18.3 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 5.8-14.3 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 6.0-16.8 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 6.1-21.4 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 6.3-11.1 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 6.4-14.1 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 9.1-15.2 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.47: QB ALA 117 + HE21 GLN 59 OK 30 95 45 70 3.1-7.3 4.5/850=37, ~868=27, 2.1/845=19, 4.9/844=12 HB2 LEU 96 + HE21 GLN 359 OK 25 98 30 84 1.2-16.9 1.8/851=55, 3363/1.7=13, ~3362=10, 3364=10...(13) QB ALA 63 - HE21 GLN 59 far 0 93 0 - 5.2-8.4 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 6.3-10.1 QB ALA 63 - HE21 GLN 359 far 0 93 0 - 6.8-10.2 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 7.0-12.4 QG ARG 108 - HE21 GLN 359 far 0 99 0 - 9.7-23.4 Violated in 17 structures by 1.51 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.94 A increased from 3.70 A): 2 out of 5 assignments used, quality = 0.95: QB ALA 116 + HE21 GLN 59 OK 93 99 95 99 1.7-4.6 4137/3.9=56, 1658=44, 856/1.7=38, 1622/3.5=37...(19) QB ALA 116 + HE21 GLN 359 OK 36 99 45 80 1.6-9.0 4135/163=30, 2206/3.5=20, 1622/3.5=19, 1658=19...(12) QG2 THR 56 - HE21 GLN 59 far 3 63 5 - 4.0-8.4 QG2 THR 56 - HE21 GLN 359 far 2 63 3 - 3.2-12.4 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 7.9-18.7 Violated in 5 structures by 0.07 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 1 out of 10 assignments used, quality = 0.29: HB3 LEU 96 + HE21 GLN 359 OK 29 87 40 83 1.7-17.0 1.8/849=41, 3362/1.7=14, 3.1/3355=12, 4242/2163=12...(12) QD1 ILE 100 - HE21 GLN 359 lone 5 78 38 18 3.1-11.5 2731/3428=9, 3472/3350=5, 3487/1.7=4 QD2 LEU 118 - HE21 GLN 359 far 2 95 3 - 4.8-14.8 QD2 LEU 118 - HE21 GLN 59 far 2 95 3 - 5.0-10.0 QD1 ILE 100 - HE21 GLN 59 far 2 78 3 - 5.5-8.5 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 5.8-13.6 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 6.3-14.1 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 6.6-12.2 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 7.2-10.4 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 7.9-11.2 Violated in 18 structures by 9.04 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 2 out of 2 assignments used, quality = 0.87: QD1 LEU 62 + HE21 GLN 59 OK 80 90 90 99 3.2-6.5 1619/850=57, 857/1.7=54, 2207/3.5=45, 2196/5.5=43...(13) QD1 LEU 62 + HE21 GLN 359 OK 34 90 45 84 2.1-9.7 2208/3.5=31, 857/1.7=29, 1619/850=22, 2207/3.5=18...(13) Violated in 1 structures by 0.02 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + HE21 GLN 59 far 17 99 18 - 4.6-8.5 QD2 LEU 62 + HE21 GLN 359 far 12 99 13 - 4.6-10.1 Violated in 17 structures by 1.09 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 3 out of 19 assignments used, quality = 0.97: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.7-4.5 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 44 81 55 99 2.2-6.3 3.9/167=51, ~843=41, 4254=30, 4.9/867=29...(18) HB3 PRO 58 + HE22 GLN 359 OK 32 81 53 76 1.5-11.0 4254=19, 848/1.7=16, 4257/1656=14, 1.8/4260=11...(19) HB2 GLU 60 - HE22 GLN 59 poor 15 57 40 65 3.1-8.9 5.7/867=25, 7.0/167=23, 2250/6.6=17, 3.0/868=14...(6) QB GLN 59 - HE22 GLN 359 far 12 93 13 - 3.5-7.6 HB2 PRO 112 - HE22 GLN 359 far 5 100 5 - 4.6-14.2 HB2 GLU 60 - HE22 GLN 359 far 3 57 5 - 3.0-13.0 HG2 PRO 109 - HE22 GLN 359 far 2 97 3 - 4.5-20.8 QB GLU 114 - HE22 GLN 59 far 2 87 3 - 4.4-11.2 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 5.3-17.8 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 5.6-10.8 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 5.7-14.4 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 6.4-16.0 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 6.9-22.5 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.0-12.7 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 7.1-18.1 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 8.5-14.1 QB GLU 85 - HE22 GLN 359 far 0 65 0 - 9.9-20.6 HG3 PRO 98 - HE22 GLN 359 far 0 99 0 - 10.0-24.8 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 117 - HE22 GLN 59 poor 18 63 40 73 1.8-7.1 2.1/868=40, 4.5/856=31, ~845=16, 4.9/3892=8...(7) QB ALA 117 - HE22 GLN 359 far 0 63 0 - 5.8-11.3 HB3 LEU 118 - HE22 GLN 359 far 0 63 0 - 6.2-18.5 HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 7.0-12.9 Violated in 19 structures by 0.87 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 4.52 A increased from 3.81 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 59 OK 99 99 100 100 1.5-4.6 4137/3.9=71, 850/1.7=66, 1622/3.5=46, 4.5/855=46...(22) QB ALA 116 + HE22 GLN 359 OK 41 99 48 87 1.1-9.2 4135/6.9=27, 2206/3.5=26, 850/1.7=25, 1622/3.5=25...(15) QG2 THR 56 - HE22 GLN 59 poor 17 63 38 71 3.7-9.6 4.1/399=48, 1776/6.6=17, 8.7/167=14, 7.4/866=13 QG2 THR 56 - HE22 GLN 359 far 3 63 5 - 3.8-12.6 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 7.5-19.7 Violated in 2 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.71: QD1 LEU 62 + HE22 GLN 59 OK 57 100 60 96 2.3-6.5 852/1.7=39, 4301/856=38, 2196/5.5=33, 842/167=33...(14) QD1 LEU 62 + HE22 GLN 359 OK 31 100 43 73 1.5-9.6 2208/3.5=19, 852/1.7=16, 4301/856=16, 2196/5.7=11...(15) Violated in 4 structures by 0.12 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 10 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.2-3.6 3.6=100 HA PHE 92 - H GLU 360 poor 17 68 25 - 3.1-15.7 HA GLN 59 - H GLU 360 far 2 97 3 - 3.7-8.8 HA PRO 112 - H GLU 360 far 0 95 0 - 5.0-15.3 HA GLN 91 - H GLU 360 far 0 100 0 - 6.3-20.8 HA PHE 92 - H GLU 60 far 0 68 0 - 7.0-9.7 QA GLY 121 - H GLU 60 far 0 97 0 - 7.5-13.7 HA PRO 112 - H GLU 60 far 0 95 0 - 8.5-11.7 QA GLY 121 - H GLU 360 far 0 97 0 - 8.9-16.1 HB3 SER 111 - H GLU 360 far 0 65 0 - 9.1-19.5 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 5.50 A increased from 4.98 A): 1 out of 11 assignments used, quality = 0.96: HD3 PRO 58 + H GLU 60 OK 96 99 100 97 4.1-5.5 834/4.7=69, 4.8/398=52, 7.1/2212=43, 7.4/865=36...(7) HD2 PRO 97 - H GLU 360 far 12 100 13 - 5.4-16.4 HA GLU 113 - H GLU 60 poor 11 71 40 37 5.0-11.8 1696/863=29, 492/4.9=6, 866/6.6=5 HA GLU 113 - H GLU 360 far 4 71 5 - 4.1-12.6 HD3 PRO 58 - H GLU 360 far 2 99 3 - 5.8-9.8 HD2 PRO 97 - H GLU 60 far 0 100 0 - 7.0-11.1 HA GLU 54 - H GLU 60 far 0 99 0 - 7.3-9.7 HA GLU 54 - H GLU 360 far 0 99 0 - 7.4-15.6 HD3 PRO 112 - H GLU 360 far 0 89 0 - 7.8-17.7 HA ARG 48 - H GLU 360 far 0 97 0 - 8.7-21.7 HD3 PRO 98 - H GLU 360 far 0 96 0 - 9.9-21.7 Violated in 1 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 1 out of 10 assignments used, quality = 0.20: HG3 GLU 60 + H GLU 60 OK 20 63 33 99 2.1-4.7 3.0/862=57, 3.0/2250=52, 1.8/2245=45, ~2227=33...(16) HG2 GLU 60 - H GLU 60 far 9 73 13 - 2.6-4.5 HB2 PRO 58 - H GLU 360 far 2 97 3 - 2.7-11.8 HG2 GLU 60 - H GLU 360 far 2 73 3 - 4.1-12.9 HG3 GLU 60 - H GLU 360 far 2 63 3 - 4.1-12.6 HB2 PRO 58 - H GLU 60 far 0 97 0 - 4.7-7.1 HG2 GLN 101 - H GLU 360 far 0 99 0 - 7.5-19.9 QG GLN 105 - H GLU 360 far 0 87 0 - 9.0-22.6 HG2 GLN 101 - H GLU 60 far 0 99 0 - 9.5-13.0 HG2 GLU 114 - H GLU 360 far 0 99 0 - 9.7-19.1 Violated in 19 structures by 0.67 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 13 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.1-2.5 2250=67, 1.8/862=56, 3.0/860=37, 891/172=34...(14) QB GLN 59 + H GLU 60 OK 91 99 100 92 1.5-3.4 2212=58, 837/4.7=23, 2.5/2220=21, 2.5/2224=18...(14) QB GLN 59 - H GLU 360 far 0 99 0 - 4.0-9.3 HB2 PRO 112 - H GLU 360 far 0 85 0 - 4.1-13.9 HB2 GLU 60 - H GLU 360 far 0 98 0 - 5.5-10.4 HB3 GLN 64 - H GLU 60 far 0 73 0 - 7.2-9.7 HG3 PRO 97 - H GLU 360 far 0 89 0 - 7.6-17.2 QB GLU 114 - H GLU 360 far 0 100 0 - 7.7-15.5 HB2 PRO 112 - H GLU 60 far 0 85 0 - 7.9-10.6 QB GLU 114 - H GLU 60 far 0 100 0 - 8.3-14.4 QG GLU 90 - H GLU 360 far 0 76 0 - 8.4-21.2 HG3 PRO 97 - H GLU 60 far 0 89 0 - 8.5-12.2 QB GLU 67 - H GLU 60 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.31 A increased from 3.12 A): 1 out of 15 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.6-3.4 2251=85, 1.8/2250=65, 3.0/860=48, 4.1/172=38...(17) HB2 GLU 53 - H GLU 360 far 0 83 0 - 5.7-18.8 HB3 GLU 60 - H GLU 360 far 0 97 0 - 6.5-11.2 HB2 GLU 113 - H GLU 60 far 0 76 0 - 6.6-14.7 QB ARG 123 - H GLU 60 far 0 83 0 - 6.9-14.8 HB2 GLU 113 - H GLU 360 far 0 76 0 - 7.1-15.1 HG LEU 93 - H GLU 60 far 0 100 0 - 7.5-14.9 HG LEU 93 - H GLU 360 far 0 100 0 - 7.5-19.8 HB2 GLU 53 - H GLU 60 far 0 83 0 - 8.0-11.6 QB GLU 54 - H GLU 360 far 0 73 0 - 8.3-15.7 QB ARG 123 - H GLU 360 far 0 83 0 - 8.6-17.5 QB GLU 54 - H GLU 60 far 0 73 0 - 8.7-10.7 HB VAL 104 - H GLU 360 far 0 63 0 - 8.8-18.6 HB VAL 104 - H GLU 60 far 0 63 0 - 9.0-14.6 HB2 PRO 109 - H GLU 360 far 0 100 0 - 9.5-18.9 Violated in 3 structures by 0.04 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 5.00 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.96: QB ALA 63 + H GLU 60 OK 96 99 98 100 3.4-5.4 2225/3.0=94, 2234/862=69, ~389=45, 5.9/171=41...(7) HB2 LEU 96 - H GLU 360 poor 7 96 23 32 4.5-17.1 849/6.6=10, 3365/4.6=10, 3337/6.6=7, 3363/6.6=6 QB ALA 63 - H GLU 360 far 0 99 0 - 6.8-10.3 HB2 LEU 96 - H GLU 60 far 0 96 0 - 7.0-11.2 HG12 ILE 100 - H GLU 360 far 0 81 0 - 7.6-17.2 HG12 ILE 100 - H GLU 60 far 0 81 0 - 8.3-11.9 Violated in 4 structures by 0.07 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + H GLU 360 far 0 63 0 - 5.7-13.6 QB ALA 55 + H GLU 60 far 0 100 0 - 7.6-9.0 QB ALA 115 + H GLU 60 far 0 63 0 - 8.0-10.6 QB ALA 55 + H GLU 360 far 0 100 0 - 8.4-13.9 Violated in 20 structures by 2.77 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + H GLU 60 OK 97 100 98 100 3.4-5.0 1776=99, 1765/860=69, 2233/862=66, 2236/2250=61...(9) HG3 GLN 91 - H GLU 360 far 5 100 5 - 4.6-18.9 QG2 THR 56 - H GLU 360 far 0 100 0 - 5.3-11.0 HG3 GLN 91 - H GLU 60 far 0 100 0 - 9.9-13.8 Violated in 4 structures by 0.08 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 5.50 A increased from 4.67 A): 3 out of 17 assignments used, quality = 0.90: HD3 PRO 58 + HE22 GLN 59 OK 83 95 88 100 1.6-6.8 843/1.7=82, 834/167=63, 4.8/399=60, ~846=43...(23) HA GLU 113 + HE22 GLN 59 OK 27 100 35 78 3.4-7.9 3842/856=50, 3837/857=46, 492/3.5=11, 3824/965=7 HD3 PRO 58 + HE22 GLN 359 OK 21 95 30 74 4.6-10.3 3.0/4254=19, ~848=15, ~846=14, 3.0/4260=12...(15) HA3 GLY 94 - HE22 GLN 359 far 14 93 15 - 4.6-21.4 HD2 PRO 97 - HE22 GLN 359 far 14 90 15 - 4.0-17.3 HA LEU 62 - HE22 GLN 359 far 8 81 10 - 5.5-14.9 HA GLU 113 - HE22 GLN 359 far 7 100 8 - 3.8-13.0 HA GLU 54 - HE22 GLN 359 far 1 60 3 - 5.6-15.9 HA GLU 54 - HE22 GLN 59 far 1 60 3 - 5.8-12.8 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.6-9.7 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 7.0-20.7 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.1-18.1 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 8.1-13.2 HA2 GLY 110 - HE22 GLN 359 far 0 89 0 - 8.2-23.1 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 8.4-13.5 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 8.7-15.4 HA2 GLY 110 - HE22 GLN 59 far 0 89 0 - 9.7-17.2 Violated in 1 structures by 0.01 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 5.16 A increased from 4.59 A): 2 out of 13 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 2.5-4.9 1316/3.5=85, 5.5=82, 2.9/167=80, ~165=53...(17) HA GLN 59 + HE22 GLN 359 OK 20 100 30 68 2.3-9.2 2196/857=16, 4.9/4254=12, ~163=9, 2197/856=9...(14) HA PRO 112 - HE22 GLN 359 far 6 83 8 - 3.5-15.9 HA GLN 105 - HE22 GLN 359 far 2 93 3 - 5.7-23.6 HA ALA 115 - HE22 GLN 359 far 2 76 3 - 3.3-16.9 HA ALA 115 - HE22 GLN 59 far 2 76 3 - 4.8-10.6 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 5.8-18.7 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 6.3-10.6 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.3-10.2 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 8.5-21.6 QA GLY 106 - HE22 GLN 359 far 0 99 0 - 9.3-23.5 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 9.5-14.6 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 2 out of 8 assignments used, quality = 0.72: HA ALA 117 + HE22 GLN 59 OK 62 100 65 95 1.8-7.3 2.1/855=80, 1624/856=35, ~849=34, 845/1.7=16...(9) HA GLU 60 + HE22 GLN 59 OK 27 90 38 80 3.9-8.8 6.4/167=35, 5.4/867=33, 8.5=18, 134/3.9=17...(9) HA THR 56 - HE22 GLN 59 poor 19 93 30 69 4.4-12.7 3.6/399=60, 7.1/866=16, 3.2/856=7 HA GLU 60 - HE22 GLN 359 far 5 90 5 - 3.6-12.5 HA ALA 117 - HE22 GLN 359 far 0 100 0 - 6.2-12.5 HA GLU 53 - HE22 GLN 359 far 0 99 0 - 6.9-18.4 HA THR 56 - HE22 GLN 359 far 0 93 0 - 7.1-14.4 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 8.2-15.2 Violated in 16 structures by 0.70 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.50 A increased from 5.09 A): 2 out of 6 assignments used, quality = 0.88: QD PHE 50 + H ALA 61 OK 67 96 70 100 5.0-6.7 277/2.9=88, ~266=74, ~1667=72, ~71=69...(9) QE PHE 92 + H ALA 61 OK 63 95 68 98 2.7-6.7 110/872=62, 158/2.9=44, ~171=43, 187/173=33...(14) QD PHE 50 - H ALA 361 poor 18 96 48 39 3.5-13.9 276/4.4=23, 278/1725=6, 80/4.6=6, 276/6.8=5 QE PHE 92 - H ALA 361 far 17 95 18 - 4.5-10.3 HD2 HIS 51 - H ALA 361 far 2 100 3 - 5.3-17.6 HD2 HIS 51 - H ALA 61 far 0 100 0 - 6.7-9.8 Violated in 4 structures by 0.04 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 5.50 A increased from 4.86 A): 2 out of 4 assignments used, quality = 0.72: QD TYR 52 + H ALA 61 OK 55 60 93 100 2.9-6.4 1665/2.9=97, ~1602=52, 42/872=46, 248/894=40...(7) HE22 GLN 64 + H ALA 61 OK 37 71 55 96 3.8-6.9 ~185=61, 1770/894=49, 925/4.1=47, 2237/5.0=47...(6) QD TYR 52 - H ALA 361 lone 3 60 40 14 4.0-11.4 ~1602=5, 8.3/869=3, 246/1725=2, 246/1725=2 HE22 GLN 64 - H ALA 361 far 0 71 0 - 6.7-14.5 Violated in 1 structures by 0.01 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + H ALA 61 far 15 100 15 - 4.8-6.7 QE TYR 52 + H ALA 361 far 2 100 3 - 5.0-11.5 Violated in 20 structures by 0.80 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 58 + H ALA 61 OK 92 95 100 97 2.9-4.2 1605/2.9=76, 3.5/162=51, 875/173=42, 6.9/174=25...(8) HA PRO 58 - H ALA 361 far 2 95 3 - 4.0-10.2 Violated in 0 structures by 0.00 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.9 2.9=100 HB THR 56 - H ALA 61 far 0 85 0 - 5.3-7.4 HA ALA 61 - H ALA 361 far 0 99 0 - 6.4-11.8 HB THR 56 - H ALA 361 far 0 85 0 - 6.5-14.7 HB2 SER 111 - H ALA 361 far 0 100 0 - 9.3-16.7 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 6 assignments used, quality = 0.00: HB THR 56 + H LEU 62 far 0 99 0 - 8.2-9.6 HB2 SER 111 + H LEU 62 far 0 65 0 - 8.4-13.0 HA THR 56 + H LEU 62 far 0 60 0 - 8.6-10.4 HB THR 56 + H LEU 362 far 0 99 0 - 9.0-15.4 HB2 SER 111 + H LEU 362 far 0 65 0 - 9.7-15.0 HA THR 56 + H LEU 362 far 0 60 0 - 10.0-15.8 Violated in 20 structures by 3.70 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 3.6-5.5 1605/882=92, 872/173=84, 5.3/877=58, 3.5/161=49...(10) HA PRO 58 - H LEU 362 far 0 95 0 - 6.3-10.6 Violated in 1 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 11 assignments used, quality = 0.00: HA ALA 63 + H LEU 62 far 5 100 5 - 4.7-5.5 HA TYR 52 + H LEU 62 far 0 100 0 - 5.8-8.5 HA TYR 52 + H LEU 362 far 0 100 0 - 6.0-14.6 HA ALA 63 + H LEU 362 far 0 100 0 - 6.1-13.3 HA GLN 64 + H LEU 62 far 0 89 0 - 6.5-7.3 HD2 PRO 58 + H LEU 62 far 0 96 0 - 6.8-8.6 HA GLN 64 + H LEU 362 far 0 89 0 - 7.7-13.5 HA GLU 114 + H LEU 62 far 0 90 0 - 7.9-12.5 HD2 PRO 58 + H LEU 362 far 0 96 0 - 8.3-11.5 HA GLU 85 + H LEU 62 far 0 57 0 - 8.7-13.4 HA GLU 114 + H LEU 362 far 0 90 0 - 9.1-15.4 Violated in 20 structures by 0.51 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.85 A increased from 3.62 A): 1 out of 8 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 100 3.0-3.8 2215=70, 2198/883=54, 3.6/175=40, 2.5/2214=31...(20) HA GLN 91 - H LEU 362 far 17 100 18 - 2.9-17.0 HA PHE 92 - H LEU 62 poor 14 68 20 - 3.8-5.7 HA GLN 59 - H LEU 362 far 12 97 13 - 3.4-10.2 HA PHE 92 - H LEU 362 poor 11 68 35 44 0.6-12.1 3.7/186=9, ~428=8, 2394/887=6, 3228/4.8=6...(11) HA PRO 112 - H LEU 62 far 2 95 3 - 4.3-8.0 HA PRO 112 - H LEU 362 far 0 95 0 - 6.4-12.3 HA GLN 91 - H LEU 62 far 0 100 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 13 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.6-2.9 3.0=100 HA3 GLY 94 - H LEU 362 poor 20 99 20 - 2.8-17.9 HA GLU 113 - H LEU 62 far 10 100 10 - 3.6-9.6 HA GLU 113 - H LEU 362 far 0 100 0 - 4.6-12.7 HA LEU 62 - H LEU 362 far 0 93 0 - 6.0-10.2 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.6-7.9 HD3 PRO 58 - H LEU 362 far 0 83 0 - 6.8-11.9 HD2 PRO 97 - H LEU 62 far 0 76 0 - 7.4-12.0 HD3 PRO 112 - H LEU 62 far 0 97 0 - 7.8-10.6 HA ARG 66 - H LEU 62 far 0 100 0 - 7.9-10.2 HD3 PRO 112 - H LEU 362 far 0 97 0 - 8.1-14.2 HD2 PRO 97 - H LEU 362 far 0 76 0 - 8.4-15.1 HA3 GLY 94 - H LEU 62 far 0 99 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 1 out of 3 assignments used, quality = 0.84: HG2 GLN 64 + H LEU 62 OK 84 100 85 99 4.6-6.8 2329/3.6=78, 895/176=73, 2326/5.9=51, 907/7.1=42...(10) HG2 GLN 64 - H LEU 362 far 0 100 0 - 6.3-11.6 HB3 ASP 120 - H LEU 62 far 0 100 0 - 7.2-12.6 Violated in 11 structures by 0.25 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 5.28 A increased from 4.45 A): 3 out of 8 assignments used, quality = 0.94: HG3 GLN 64 + H LEU 62 OK 69 71 100 97 4.4-5.2 1.8/879=76, 2349/3.6=57, 7.8/176=31, 2351/7.1=27...(9) HG3 GLN 59 + H LEU 62 OK 66 99 68 100 4.1-6.5 3.7/877=74, 2.5/2214=59, 2220/175=58, 2207/4.4=37...(14) HG2 GLU 113 + H LEU 62 OK 38 99 40 96 4.6-10.5 3840/884=48, 3832/889=45, 3841/5.9=44, 896/176=42...(7) HG3 GLN 59 - H LEU 362 poor 17 99 43 40 1.8-13.3 2207/4.8=14, 2205/1661=10, 2.5/2214=9, 4211/4.8=7...(6) HG2 GLU 113 - H LEU 362 far 5 99 5 - 5.0-13.6 QB GLU 90 - H LEU 362 far 0 93 0 - 6.2-16.6 HG3 GLN 64 - H LEU 362 far 0 71 0 - 6.3-12.1 QB GLU 90 - H LEU 62 far 0 93 0 - 9.4-11.7 Violated in 1 structures by 0.00 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 5.03 A increased from 4.02 A): 3 out of 15 assignments used, quality = 1.00: QB GLN 59 + H LEU 62 OK 97 99 98 100 4.1-5.3 2.5/877=83, 2214=74, 2212/175=66, 837/161=45...(14) HB2 GLU 60 + H LEU 62 OK 86 98 88 100 4.7-5.9 891/173=84, 2250/175=69, 5.6/882=57, 5.7/877=45...(14) HB2 PRO 112 + H LEU 62 OK 35 85 43 96 4.6-7.2 4210/4.4=70, 3792/889=57, 3794/886=42, 3793/887=14...(9) QB GLN 59 - H LEU 362 poor 15 99 53 28 2.0-11.0 2214=11, 2.5/880=6, 2275/4.8=6, 2213/173=5...(6) HB2 PRO 112 - H LEU 362 far 4 85 5 - 4.3-10.9 HB2 GLU 60 - H LEU 362 far 2 98 3 - 5.5-12.2 QG GLU 90 - H LEU 362 far 2 76 3 - 5.4-18.0 HB3 GLN 64 - H LEU 62 far 2 73 3 - 5.0-7.7 QB GLU 67 - H LEU 62 far 0 100 0 - 7.7-11.1 QB GLU 114 - H LEU 62 far 0 100 0 - 8.3-12.3 HB3 GLN 64 - H LEU 362 far 0 73 0 - 8.4-13.3 QB GLU 114 - H LEU 362 far 0 100 0 - 9.0-13.9 QB GLU 85 - H LEU 62 far 0 99 0 - 9.0-13.9 QG GLU 90 - H LEU 62 far 0 76 0 - 9.5-13.3 HG3 PRO 97 - H LEU 62 far 0 89 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 9 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.0-2.9 1670=86, 2.9/173=47, 1603/3.0=29, 5.6/883=17...(24) QB ALA 61 - H LEU 362 far 2 100 3 - 3.7-9.3 HB3 GLU 113 - H LEU 62 far 0 81 0 - 4.5-12.0 HB3 PRO 112 - H LEU 62 far 0 97 0 - 4.9-7.7 HG LEU 96 - H LEU 62 far 0 76 0 - 5.1-10.1 HB3 PRO 112 - H LEU 362 far 0 97 0 - 5.7-11.7 HG LEU 96 - H LEU 362 far 0 76 0 - 6.2-14.5 HB3 GLU 113 - H LEU 362 far 0 81 0 - 6.3-15.1 HB3 PRO 109 - H LEU 62 far 0 97 0 - 9.6-12.8 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 6 assignments used, quality = 0.98: HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.1-2.6 1.8/885=55, 3.0/884=50, 4.0=49, 3.1/889=35...(16) HB2 LEU 62 - H LEU 362 far 2 99 3 - 3.6-10.1 HG LEU 89 - H LEU 62 far 0 63 0 - 7.7-13.0 QB ARG 48 - H LEU 362 far 0 76 0 - 8.3-18.3 QB LEU 84 - H LEU 62 far 0 100 0 - 9.0-13.4 HG LEU 89 - H LEU 362 far 0 63 0 - 9.2-16.8 Violated in 2 structures by 0.02 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.54: HG LEU 62 + H LEU 62 OK 54 100 55 98 2.1-4.7 3.0/883=49, 2.1/889=42, 3.0/885=41, 2.1/888=33...(18) HG LEU 62 - H LEU 362 far 2 100 3 - 3.4-8.9 HB3 LEU 93 - H LEU 362 far 0 76 0 - 4.4-17.4 QB ALA 115 - H LEU 62 far 0 95 0 - 5.9-8.3 HB3 LEU 93 - H LEU 62 far 0 76 0 - 6.6-11.4 QB ALA 115 - H LEU 362 far 0 95 0 - 7.4-11.7 Violated in 12 structures by 0.45 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.0-3.6 1.8/883=86, 4.0=77, 3.0/884=66, 3.1/889=48...(16) HB3 LEU 65 - H LEU 62 far 2 85 3 - 4.1-7.6 HB3 LEU 62 - H LEU 362 far 0 90 0 - 4.5-10.5 HB3 LEU 65 - H LEU 362 far 0 85 0 - 6.8-13.4 HB3 LEU 89 - H LEU 62 far 0 100 0 - 7.1-11.6 HB3 LEU 89 - H LEU 362 far 0 100 0 - 8.8-14.7 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 5.50 A increased from 4.76 A): 1 out of 12 assignments used, quality = 0.88: QG1 VAL 88 + H LEU 62 OK 88 98 90 100 4.1-6.6 4207/4.4=83, 2288/884=81, 2270/889=48, 2760/186=38...(11) QG1 VAL 88 - H LEU 362 far 10 98 10 - 5.2-9.6 HB3 LEU 96 - H LEU 362 far 2 100 3 - 6.1-15.8 QD1 LEU 93 - H LEU 362 far 2 85 3 - 5.3-15.1 QD1 LEU 93 - H LEU 62 far 2 85 3 - 6.0-10.5 HB3 LEU 96 - H LEU 62 far 0 100 0 - 7.6-10.7 QD1 LEU 118 - H LEU 62 far 0 90 0 - 7.8-11.4 QD2 LEU 118 - H LEU 62 far 0 100 0 - 8.8-11.9 QG2 ILE 100 - H LEU 62 far 0 90 0 - 9.1-11.7 QD2 LEU 86 - H LEU 362 far 0 68 0 - 9.6-16.7 QD2 LEU 86 - H LEU 62 far 0 68 0 - 9.8-13.3 QD2 LEU 118 - H LEU 362 far 0 100 0 - 10.0-13.9 Violated in 10 structures by 0.16 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 65 + H LEU 62 OK 88 96 93 100 3.0-4.6 2368/3.0=61, 1598/882=60, ~2369=45, 2261/4.4=44...(28) QD1 LEU 65 + H LEU 362 OK 27 96 43 67 3.1-9.4 4289/106=22, 2261/4.8=15, 2395/186=11, 2280/5.2=8...(14) QD2 LEU 89 - H LEU 362 far 0 63 0 - 5.8-12.3 QD2 LEU 89 - H LEU 62 far 0 63 0 - 6.1-9.2 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.4-11.3 QD1 LEU 87 - H LEU 362 far 0 68 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 4.19 A increased from 3.73 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 2.2-4.1 2.1/884=92, 4.4=88, 779/3.0=80, 3.1/883=77...(31) QD2 LEU 62 + H LEU 362 OK 21 100 23 92 2.7-6.5 4214/2215=47, 4218/161=25, 4215/106=19, 2269/4.8=18...(19) Violated in 4 structures by 0.01 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 4.08 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.6-4.2 2.1/884=90, 4.4=81, 3.1/883=74, 3.1/885=65...(25) QD1 LEU 62 - H LEU 362 far 10 98 10 - 1.5-7.6 Violated in 1 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 2 out of 10 assignments used, quality = 0.86: HG2 GLU 60 + H ALA 61 OK 69 73 95 99 2.2-4.8 3.0/891=68, 5.0=54, 2227/3.6=46, 5.1/172=40...(11) HG3 GLU 60 + H ALA 61 OK 56 63 90 98 2.2-5.0 3.0/891=68, 860/172=65, 5.0=54, 1765/894=44...(9) HG2 GLU 60 - H ALA 361 far 2 73 3 - 1.9-12.3 HG3 GLU 60 - H ALA 361 far 2 63 3 - 3.1-11.9 HB2 PRO 58 - H ALA 361 far 0 97 0 - 4.8-10.6 HB2 PRO 58 - H ALA 61 far 0 97 0 - 4.8-6.3 HG2 GLN 101 - H ALA 361 far 0 99 0 - 8.2-18.2 HG2 GLN 101 - H ALA 61 far 0 99 0 - 8.3-12.5 QG GLN 105 - H ALA 361 far 0 87 0 - 9.5-21.4 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.8-11.6 Violated in 1 structures by 0.01 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 1 out of 14 assignments used, quality = 0.96: HB2 GLU 60 + H ALA 61 OK 96 100 100 96 2.5-3.9 4.1=59, 2250/172=47, 2465/894=32, 134/3.6=27...(11) QB GLN 59 - H ALA 61 far 14 95 15 - 3.7-5.1 QB GLN 59 - H ALA 361 lone 3 95 35 10 2.6-10.8 2214/177=3, ~1604=3, 2213=3, ~1672=2 HB2 GLU 60 - H ALA 361 far 0 100 0 - 4.1-11.8 HB3 GLN 64 - H ALA 61 far 0 87 0 - 4.6-8.1 HB2 PRO 112 - H ALA 361 far 0 71 0 - 4.8-12.6 QG GLU 90 - H ALA 361 far 0 89 0 - 6.8-19.2 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.2-9.7 HG3 PRO 97 - H ALA 61 far 0 76 0 - 8.2-12.1 QB GLU 114 - H ALA 361 far 0 98 0 - 8.3-14.9 HB3 GLN 64 - H ALA 361 far 0 87 0 - 8.4-14.5 QB GLU 67 - H ALA 61 far 0 100 0 - 8.9-11.9 QB GLU 114 - H ALA 61 far 0 98 0 - 9.4-13.5 HG3 PRO 97 - H ALA 361 far 0 76 0 - 9.5-15.9 Violated in 3 structures by 0.05 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 61 - H ALA 361 far 2 100 3 - 3.3-9.9 HG LEU 96 - H ALA 361 far 0 76 0 - 5.4-14.9 HB3 GLU 113 - H ALA 361 far 0 81 0 - 5.6-15.9 HG LEU 96 - H ALA 61 far 0 76 0 - 5.7-9.2 HB3 GLU 113 - H ALA 61 far 0 81 0 - 5.8-13.8 HB3 PRO 112 - H ALA 361 far 0 97 0 - 6.4-13.9 HB3 PRO 112 - H ALA 61 far 0 97 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + H ALA 61 far 0 63 0 - 7.0-9.3 QB ALA 115 + H ALA 361 far 0 63 0 - 7.3-12.7 QB ALA 55 + H ALA 61 far 0 100 0 - 7.9-9.7 QB ALA 55 + H ALA 361 far 0 100 0 - 9.0-14.6 Violated in 20 structures by 3.37 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 4.33 A increased from 3.85 A): 1 out of 6 assignments used, quality = 0.92: QG2 THR 56 + H ALA 61 OK 92 95 98 100 2.9-4.5 1600/2.9=78, 2465/891=62, 2233/4.1=55, 1776/172=53...(10) HG3 GLN 91 - H ALA 361 far 16 89 18 - 2.7-16.4 HB3 LEU 62 - H ALA 61 far 13 87 15 - 4.4-6.3 QG2 THR 56 - H ALA 361 far 2 95 3 - 4.4-10.3 HB3 LEU 62 - H ALA 361 far 0 87 0 - 5.3-11.2 HG3 GLN 91 - H ALA 61 far 0 89 0 - 7.6-11.5 Violated in 2 structures by 0.04 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 5.21 A increased from 4.90 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 2.6-5.1 907/180=91, 2326/900=81, 879/176=62, 2340/202=56...(8) HB3 ASP 120 - H ALA 63 far 0 100 0 - 7.8-14.8 HG2 GLN 64 - H ALA 363 far 0 100 0 - 8.0-12.2 HA ARG 44 - H ALA 363 far 0 97 0 - 9.4-21.3 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 6 assignments used, quality = 0.53: HG2 GLU 113 + H ALA 63 OK 34 92 45 83 2.7-10.6 3841/2.9=53, 3832/5.1=25, 3833/5.1=24, 3840/6.0=19...(6) HG3 GLN 59 + H ALA 63 OK 29 100 43 68 3.4-7.0 1316/2216=30, 6.8/389=27, 2207/5.1=23, 880/176=17 HG2 GLU 113 - H ALA 363 far 5 92 5 - 3.4-12.8 HG3 GLN 59 - H ALA 363 far 2 100 3 - 4.1-13.6 QB GLU 90 - H ALA 363 far 2 81 3 - 5.1-18.1 QB GLU 90 - H ALA 63 far 0 81 0 - 9.9-12.3 Violated in 17 structures by 1.91 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 0 out of 14 assignments used, quality = 0.00: QB GLN 59 + H ALA 63 far 17 99 18 - 4.5-6.0 QB GLN 59 + H ALA 363 far 5 99 5 - 4.2-11.3 HB2 PRO 112 + H ALA 363 far 4 85 5 - 3.3-11.6 HB2 PRO 112 + H ALA 63 far 2 85 3 - 4.6-8.3 QG GLU 90 + H ALA 363 far 2 76 3 - 4.1-19.4 HB3 GLN 64 + H ALA 63 far 2 73 3 - 4.2-6.3 HB2 GLU 60 + H ALA 63 far 0 98 0 - 5.1-6.1 QB GLU 67 + H ALA 63 far 0 100 0 - 6.0-9.1 QB GLU 114 + H ALA 63 far 0 100 0 - 7.5-13.7 HB2 GLU 60 + H ALA 363 far 0 98 0 - 7.8-12.7 QB GLU 85 + H ALA 63 far 0 99 0 - 8.2-13.4 QB GLU 114 + H ALA 363 far 0 100 0 - 8.4-15.0 QB GLU 85 + H ALA 363 far 0 99 0 - 8.8-16.3 HB3 GLN 64 + H ALA 363 far 0 73 0 - 9.7-14.0 Violated in 16 structures by 0.17 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 4.09 A increased from 3.45 A): 1 out of 9 assignments used, quality = 0.99: HB2 LEU 62 + H ALA 63 OK 99 99 100 100 2.5-4.3 1878=96, 883/176=74, 1.8/901=67, 3.1/904=33...(10) HB2 LEU 62 - H ALA 363 far 2 99 3 - 4.5-11.8 QB ARG 48 - H ALA 363 far 0 76 0 - 6.4-19.9 HG LEU 89 - H ALA 363 far 0 63 0 - 7.6-18.4 HG LEU 89 - H ALA 63 far 0 63 0 - 8.1-13.5 QB LEU 84 - H ALA 63 far 0 100 0 - 8.4-12.6 QB LEU 84 - H ALA 363 far 0 100 0 - 8.4-14.6 QB ARG 48 - H ALA 63 far 0 76 0 - 9.4-13.7 QD LYS 80 - H ALA 63 far 0 87 0 - 9.6-19.7 Violated in 4 structures by 0.02 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 6 assignments used, quality = 0.89: QB ALA 63 + H ALA 63 OK 89 95 100 95 2.0-2.5 2.9=80, 911/180=32, 2225/389=23, 1698/202=12...(10) QG ARG 66 - H ALA 63 far 0 60 0 - 3.9-7.2 QB ALA 63 - H ALA 363 far 0 95 0 - 4.6-10.6 QG ARG 66 - H ALA 363 far 0 60 0 - 7.6-11.8 HB2 LEU 96 - H ALA 363 far 0 87 0 - 7.8-17.7 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 4.46 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.98: HB3 LEU 62 + H ALA 63 OK 98 98 100 100 3.1-4.6 4.6=89, 1.8/899=86, 885/176=72, 5.9/900=41...(11) HB3 LEU 62 - H ALA 363 far 5 98 5 - 4.7-11.6 HB3 LEU 65 - H ALA 63 far 2 68 3 - 4.5-6.6 HB3 LEU 65 - H ALA 363 far 2 68 3 - 4.9-14.7 HB3 LEU 89 - H ALA 363 far 0 97 0 - 6.5-16.1 HB3 LEU 89 - H ALA 63 far 0 97 0 - 7.5-12.4 Violated in 2 structures by 0.01 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 5.01 A increased from 4.45 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 2.1-4.9 5.1=92, 779/3.6=87, 3.1/899=80, 4.4/176=75...(20) QD2 LEU 62 + H ALA 363 OK 33 99 40 84 2.3-7.9 4214/2216=35, 2269/4.8=25, 2278/5.0=22, 152/1878=17...(11) QD1 LEU 73 - H ALA 363 far 0 97 0 - 9.5-16.0 HB3 ARG 44 - H ALA 363 far 0 100 0 - 9.5-22.4 Violated in 1 structures by 0.01 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 5.28 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 3.6-5.2 5.1=100 QD1 LEU 62 - H ALA 363 far 17 98 18 - 1.6-8.3 Violated in 2 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 2 out of 7 assignments used, quality = 0.85: QD1 LEU 65 + H ALA 63 OK 80 90 90 98 2.4-5.0 2368/3.6=57, 4.7/202=51, 2361/5.1=37, 1598/6.2=35...(12) QD1 LEU 65 + H ALA 363 OK 25 90 50 54 2.2-11.0 4282/4205=20, 4281/4.8=15, 2361/904=10, 2280/5.0=7...(10) QD2 LEU 89 - H ALA 363 far 5 100 5 - 4.7-13.7 QD1 LEU 87 - H ALA 363 far 0 100 0 - 6.7-13.9 QD2 LEU 89 - H ALA 63 far 0 100 0 - 7.0-10.0 QD1 LEU 87 - H ALA 63 far 0 100 0 - 7.7-11.0 QD2 LEU 45 - H ALA 363 far 0 99 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 2.0-3.3 2339=99, 1.8/908=70, 3.0/909=55, 3.0/2347=48...(19) HG2 GLN 64 - H GLN 364 far 0 100 0 - 7.6-14.4 HA ARG 44 - H GLN 364 far 0 97 0 - 8.1-20.8 HB3 ASP 120 - H GLN 64 far 0 100 0 - 9.7-17.0 Violated in 1 structures by 0.02 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 11 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.4-2.5 2351=92, 1.8/907=74, 2334/909=57, 3.0/2347=49...(19) HG2 GLU 113 - H GLN 364 far 5 96 5 - 2.6-14.1 HG2 GLU 113 - H GLN 64 far 0 96 0 - 4.2-12.6 HG3 GLN 59 - H GLN 64 far 0 63 0 - 5.7-9.1 QB GLU 90 - H GLN 364 far 0 99 0 - 6.1-18.7 HG2 GLN 59 - H GLN 364 far 0 71 0 - 6.3-15.8 HG3 GLN 59 - H GLN 364 far 0 63 0 - 6.4-14.3 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.3-9.9 HG3 GLN 64 - H GLN 364 far 0 100 0 - 8.5-13.2 HG3 GLN 71 - H GLN 64 far 0 63 0 - 9.6-13.2 QB GLU 90 - H GLN 64 far 0 99 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.39 A increased from 3.19 A): 1 out of 6 assignments used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.6-3.4 2343=81, 1.8/2347=59, 3.0/907=52, 2334/908=51...(19) HB2 LEU 89 - H GLN 364 far 0 83 0 - 7.4-18.8 HB2 GLN 64 - H GLN 364 far 0 100 0 - 7.9-13.6 HG3 GLU 85 - H GLN 364 far 0 65 0 - 8.7-21.1 HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.9-12.8 HB2 LEU 89 - H GLN 64 far 0 83 0 - 9.9-13.7 Violated in 7 structures by 0.08 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.83 A increased from 3.23 A): 1 out of 17 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 2.5-3.8 3.8=100 QB GLU 67 - H GLN 64 far 7 92 8 - 4.3-7.7 QG GLU 90 - H GLN 364 far 0 100 0 - 4.4-20.0 QB GLN 59 - H GLN 364 far 0 65 0 - 5.1-12.8 QB GLN 59 - H GLN 64 far 0 65 0 - 5.3-7.7 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.5-9.0 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.8-7.3 QG GLU 53 - H GLN 64 far 0 90 0 - 7.2-11.2 HB2 LEU 68 - H GLN 364 far 0 68 0 - 7.5-17.4 QB GLU 85 - H GLN 364 far 0 93 0 - 7.5-17.2 QB GLU 114 - H GLN 364 far 0 76 0 - 7.9-16.7 QG GLU 53 - H GLN 364 far 0 90 0 - 8.1-17.3 HB2 GLU 60 - H GLN 364 far 0 97 0 - 8.7-12.9 QB GLU 85 - H GLN 64 far 0 93 0 - 8.8-14.5 HB3 GLN 64 - H GLN 364 far 0 100 0 - 9.3-14.4 QB GLU 114 - H GLN 64 far 0 76 0 - 9.6-15.2 QB GLN 71 - H GLN 64 far 0 100 0 - 9.8-12.8 Violated in 1 structures by 0.00 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.28 A increased from 3.09 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 1.6-3.3 1697=98, 900/180=55, 1698/181=37, 2.1/393=29...(19) QB ALA 63 - H GLN 364 far 0 99 0 - 4.7-11.7 HB2 LEU 96 - H GLN 364 far 0 96 0 - 9.6-18.7 HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.8-14.4 Violated in 4 structures by 0.03 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLN 64 + HE21 GLN 64 OK 97 100 100 97 2.2-3.1 3.5=88, 2339/188=31, 2329/185=21, 2326/917=21...(7) HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 7.2-16.4 HB3 ASP 120 - HE21 GLN 64 far 0 97 0 - 8.8-16.6 Violated in 0 structures by 0.00 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.1-3.0 3.5=100 HG2 GLU 113 - HE21 GLN 364 far 5 99 5 - 3.7-16.6 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 5.2-9.5 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 6.9-15.0 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 7.0-15.6 HG3 GLN 64 - HE21 GLN 364 far 0 97 0 - 8.5-15.9 QB GLU 90 - HE21 GLN 364 far 0 100 0 - 9.3-21.3 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.87: HG3 GLU 60 + HE21 GLN 64 OK 87 93 95 99 2.3-4.2 1.8/2242=61, 2238=60, 923/1.7=53, 3.0/916=44...(9) HG3 GLU 60 - HE21 GLN 364 far 0 93 0 - 6.5-16.1 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 6.9-15.7 HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.3-9.6 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.5-10.8 HG2 GLU 114 - HE21 GLN 364 far 0 78 0 - 9.5-22.6 Violated in 3 structures by 0.06 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 2 out of 14 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.8-4.5 4.6=98, 3.0/912=85, 3.8/188=54, 3.0/396=39...(8) HB2 GLU 60 + HE21 GLN 64 OK 92 97 95 100 2.0-5.0 1.8/916=85, 3.0/914=80, 3.0/2242=72, ~925=52...(9) QG GLU 53 - HE21 GLN 64 far 9 90 10 - 4.8-7.8 QB GLN 59 - HE21 GLN 64 far 2 65 3 - 5.0-8.3 QG GLU 53 - HE21 GLN 364 far 0 90 0 - 5.9-17.6 QB GLN 59 - HE21 GLN 364 far 0 65 0 - 6.1-13.5 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.5-9.9 QB GLU 114 - HE21 GLN 364 far 0 76 0 - 6.5-18.7 HB2 GLU 60 - HE21 GLN 364 far 0 97 0 - 7.1-14.4 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 7.6-11.5 QG GLU 90 - HE21 GLN 364 far 0 100 0 - 7.8-22.6 QB GLU 85 - HE21 GLN 364 far 0 93 0 - 9.1-20.1 HB2 LEU 68 - HE21 GLN 364 far 0 68 0 - 9.1-20.0 HB3 GLN 64 - HE21 GLN 364 far 0 100 0 - 9.5-17.3 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 5 assignments used, quality = 0.97: HB3 GLU 60 + HE21 GLN 64 OK 97 100 98 100 1.8-4.3 3.0/914=73, 3.0/2242=65, 2233/919=43, ~923=41...(10) HB2 GLU 113 - HE21 GLN 364 far 5 97 5 - 3.5-18.8 HB2 GLU 113 - HE21 GLN 64 far 0 97 0 - 8.3-17.9 HB3 GLU 60 - HE21 GLN 364 far 0 100 0 - 8.4-15.4 HB3 PRO 97 - HE21 GLN 64 far 0 63 0 - 10.0-17.2 Violated in 1 structures by 0.00 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 63 + HE21 GLN 64 OK 99 100 100 99 2.3-4.7 1697/188=67, 926/1.7=62, 2326/912=58, 2234/916=45...(10) QB ALA 63 - HE21 GLN 364 far 0 100 0 - 5.6-12.7 QB ALA 117 - HE21 GLN 364 far 0 65 0 - 6.1-15.7 QB ALA 117 - HE21 GLN 64 far 0 65 0 - 8.5-15.0 HB2 LEU 96 - HE21 GLN 364 far 0 100 0 - 8.6-20.5 Violated in 4 structures by 0.02 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 7.4-9.2 QB ALA 55 + HE21 GLN 364 far 0 99 0 - 9.5-18.1 Violated in 20 structures by 3.41 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.79 A increased from 4.51 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 2.9-4.8 1772=76, 1765/914=74, 928/1.7=74, 2231/2242=64...(6) HG3 GLN 91 - HE21 GLN 364 far 7 100 8 - 3.5-18.6 QG2 THR 56 - HE21 GLN 364 far 0 100 0 - 6.3-13.7 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 7.3-13.3 Violated in 1 structures by 0.00 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HE21 GLN 64 far 11 73 15 - 5.4-7.9 QD1 LEU 68 + HE21 GLN 364 far 0 73 0 - 6.7-15.9 Violated in 20 structures by 1.91 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.91 A increased from 3.68 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.5-3.8 3.5=100 HG2 GLN 64 - HE22 GLN 364 far 0 100 0 - 8.0-17.8 HA ARG 44 - HE22 GLN 364 far 0 100 0 - 9.6-25.3 HB3 ASP 120 - HE22 GLN 64 far 0 97 0 - 10.0-17.7 Violated in 1 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.4-3.8 3.5=100 HG2 GLU 113 - HE22 GLN 364 far 0 99 0 - 4.7-18.3 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 5.7-10.8 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 7.4-17.0 HG3 GLN 59 - HE22 GLN 364 far 0 78 0 - 8.5-15.9 HG3 GLN 64 - HE22 GLN 364 far 0 97 0 - 9.3-17.5 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 4.32 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.78: HG3 GLU 60 + HE22 GLN 64 OK 78 81 98 100 2.9-4.7 914/1.7=91, 2237=62, ~2242=60, 3.0/925=50...(10) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.2-9.9 HG3 GLU 60 - HE22 GLN 364 far 0 81 0 - 7.3-17.4 HB2 PRO 58 - HE22 GLN 364 far 0 87 0 - 7.5-17.1 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 8.8-12.1 HG2 GLU 114 - HE22 GLN 364 far 0 92 0 - 9.4-24.3 Violated in 4 structures by 0.06 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.62 A increased from 4.35 A): 2 out of 14 assignments used, quality = 0.97: HB3 GLN 64 + HE22 GLN 64 OK 95 100 95 100 4.3-4.8 4.6=100 HB2 GLU 60 + HE22 GLN 64 OK 34 97 35 100 2.7-5.8 1.8/925=70, 3.0/923=69, ~916=64, ~914=56...(9) QG GLU 53 - HE22 GLN 64 far 5 90 5 - 4.0-7.4 QG GLU 53 - HE22 GLN 364 far 0 90 0 - 5.6-18.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.2-9.4 QB GLU 114 - HE22 GLN 364 far 0 76 0 - 6.4-20.2 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.5-9.8 QB GLN 59 - HE22 GLN 364 far 0 65 0 - 7.2-14.4 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 7.9-12.2 HB2 GLU 60 - HE22 GLN 364 far 0 97 0 - 8.1-15.6 QG GLU 90 - HE22 GLN 364 far 0 100 0 - 8.9-23.9 HB2 LEU 68 - HE22 GLN 364 far 0 68 0 - 9.1-21.2 HB3 GLN 64 - HE22 GLN 364 far 0 100 0 - 9.8-18.9 QB GLU 85 - HE22 GLN 364 far 0 93 0 - 10.0-21.5 Violated in 3 structures by 0.03 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.99 A increased from 4.44 A): 1 out of 7 assignments used, quality = 0.74: HB3 GLU 60 + HE22 GLN 64 OK 74 76 98 100 2.3-5.1 3.0/923=78, ~914=64, ~2242=59, 916/1.7=59...(10) HB2 GLU 113 - HE22 GLN 364 far 5 97 5 - 4.3-20.2 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 6.9-11.9 HB2 GLU 113 - HE22 GLN 64 far 0 97 0 - 8.4-19.2 HG LEU 68 - HE22 GLN 364 far 0 96 0 - 8.8-21.9 QB GLU 54 - HE22 GLN 64 far 0 97 0 - 9.1-12.5 HB3 GLU 60 - HE22 GLN 364 far 0 76 0 - 9.3-16.3 Violated in 1 structures by 0.01 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.50 A increased from 4.82 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 63 + HE22 GLN 64 OK 97 100 98 100 2.6-6.1 917/1.7=95, 2326/3.5=71, 1697/388=65, 5.0/394=51...(9) QB ALA 117 - HE22 GLN 364 far 0 65 0 - 6.2-16.7 QB ALA 63 - HE22 GLN 364 far 0 100 0 - 6.9-13.3 HB2 LEU 96 - HE22 GLN 364 far 0 100 0 - 8.4-21.9 QB ALA 117 - HE22 GLN 64 far 0 65 0 - 8.8-16.3 Violated in 4 structures by 0.06 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 6.7-9.1 QB ALA 55 + HE22 GLN 364 far 0 95 0 - 9.5-19.2 Violated in 20 structures by 3.23 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 5.04 A increased from 4.48 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 3.2-5.2 1770=90, 1772/1.7=90, 1765/923=70, 2233/925=43...(6) HG3 GLN 91 - HE22 GLN 364 far 5 100 5 - 5.0-19.8 QG2 THR 56 - HE22 GLN 364 far 0 100 0 - 6.6-14.9 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 8.6-14.7 Violated in 2 structures by 0.01 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HE22 GLN 64 far 7 89 8 - 5.5-8.3 QD1 LEU 68 + HE22 GLN 364 far 0 89 0 - 6.8-17.1 Violated in 20 structures by 1.87 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.0-3.6 4.0=65, 1.8/933=64, 3.1/936=46, 3.1/937=44...(18) HB2 LEU 65 - H LEU 365 far 0 99 0 - 4.5-13.3 QB ARG 70 - H LEU 65 far 0 68 0 - 7.4-9.3 QB ARG 46 - H LEU 65 far 0 63 0 - 8.0-10.5 HB2 LEU 93 - H LEU 365 far 0 78 0 - 9.1-18.5 HB3 GLU 81 - H LEU 65 far 0 95 0 - 9.2-19.3 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.6-12.1 Violated in 5 structures by 0.05 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.85 A increased from 3.62 A): 1 out of 6 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 100 1.8-4.0 2344=80, 909/201=58, 3.0/2352=51, 3.0/2340=46...(15) HB VAL 88 - H LEU 65 poor 13 57 23 - 3.2-8.6 HB VAL 88 - H LEU 365 far 0 57 0 - 6.0-12.4 HB2 GLN 64 - H LEU 365 far 0 97 0 - 8.3-13.4 HB2 LEU 89 - H LEU 65 far 0 65 0 - 8.7-12.2 HB2 LEU 89 - H LEU 365 far 0 65 0 - 8.9-17.1 Violated in 6 structures by 0.09 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.53 A increased from 3.62 A): 3 out of 15 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 2.2-4.6 4.3=100 QB GLU 67 + H LEU 65 OK 46 78 63 94 4.2-6.7 2.5/2478=46, 2466/3.6=24, 2348=23, 2235/6.9=23...(13) HB2 LEU 68 + H LEU 65 OK 36 85 58 73 4.0-6.9 ~2485=36, ~2378=36, 7.5/2478=18, 301/96=8...(6) QG GLU 90 - H LEU 365 far 2 100 3 - 3.6-18.2 HB3 GLN 64 - H LEU 365 far 0 100 0 - 7.2-14.1 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.2-9.5 QG GLU 53 - H LEU 65 far 0 98 0 - 7.9-11.1 HB2 GLU 60 - H LEU 365 far 0 87 0 - 8.0-15.4 QB GLU 85 - H LEU 65 far 0 81 0 - 8.2-13.3 QB GLU 67 - H LEU 365 far 0 78 0 - 8.3-13.2 HB2 LEU 68 - H LEU 365 far 0 85 0 - 8.4-15.8 QB GLU 85 - H LEU 365 far 0 81 0 - 9.0-15.5 QB GLN 71 - H LEU 65 far 0 100 0 - 9.1-11.5 QG GLU 90 - H LEU 65 far 0 100 0 - 9.2-12.6 QB GLU 114 - H LEU 65 far 0 57 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.4-3.6 4.0=82, 1.8/930=81, 3.1/936=53, 3.1/937=51...(21) HB3 LEU 65 - H LEU 365 far 0 100 0 - 5.8-12.5 HB3 LEU 89 - H LEU 365 far 0 87 0 - 7.6-15.9 HB3 LEU 89 - H LEU 65 far 0 87 0 - 8.0-11.8 HB3 LEU 86 - H LEU 365 far 0 95 0 - 8.6-20.5 HB3 LEU 93 - H LEU 365 far 0 87 0 - 9.4-19.1 HB3 LEU 93 - H LEU 65 far 0 87 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 5.13 A increased from 4.10 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 3.8-5.2 1697/201=92, 1698=80, 2.9/202=79, 2326/2340=53...(18) QB ALA 63 - H LEU 365 lone 0 100 43 1 3.6-12.5 HG3 ARG 70 - H LEU 65 far 0 81 0 - 9.2-12.3 QB ALA 117 - H LEU 65 far 0 65 0 - 9.4-14.5 Violated in 6 structures by 0.06 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.38 A increased from 3.51 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.5-4.4 2393=85, 2.1/936=85, 2.1/937=83, 3.0/930=79...(18) QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.5-6.9 QD2 LEU 87 - H LEU 65 far 0 73 0 - 5.7-10.4 QD2 LEU 87 - H LEU 365 far 0 73 0 - 5.9-12.8 HG LEU 65 - H LEU 365 far 0 100 0 - 6.0-13.2 QD2 LEU 68 - H LEU 365 far 0 99 0 - 9.6-14.0 QG2 VAL 119 - H LEU 65 far 0 99 0 - 9.8-12.0 Violated in 1 structures by 0.00 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.6-3.7 2400=80, 2.1/937=67, 3.1/930=62, 3.1/933=57...(23) QD1 LEU 65 - H LEU 365 far 5 100 5 - 3.7-9.6 QD1 LEU 87 - H LEU 365 far 0 85 0 - 6.0-12.3 QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.2-9.3 QD2 LEU 89 - H LEU 365 far 0 81 0 - 6.3-13.9 QD2 LEU 89 - H LEU 65 far 0 81 0 - 7.9-10.3 QD2 LEU 45 - H LEU 365 far 0 60 0 - 8.2-20.8 QD1 LEU 84 - H LEU 65 far 0 85 0 - 8.6-11.0 QD1 LEU 84 - H LEU 365 far 0 85 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.2-4.3 2408=80, 2.1/936=74, 793/3.0=68, 3.1/930=65...(17) QD2 LEU 65 - H LEU 365 far 12 100 13 - 3.5-10.9 HG2 ARG 44 - H LEU 365 far 0 97 0 - 8.7-22.2 Violated in 1 structures by 0.02 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.50 A increased from 5.06 A): 1 out of 7 assignments used, quality = 0.92: QD2 LEU 62 + H LEU 65 OK 92 99 93 100 3.9-6.4 2315=94, 2374/937=81, 779/203=74, 2261/936=61...(15) QD2 LEU 62 - H LEU 365 far 10 99 10 - 4.7-8.3 HB3 ARG 44 - H LEU 365 far 0 90 0 - 8.0-20.1 QD1 LEU 73 - H LEU 365 far 0 100 0 - 8.5-13.9 QD1 LEU 73 - H LEU 65 far 0 100 0 - 9.0-12.0 HB3 ARG 44 - H LEU 65 far 0 90 0 - 9.6-13.2 Violated in 11 structures by 0.23 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.72 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.88: HG2 GLN 64 + H LEU 65 OK 88 90 98 100 3.1-5.2 2340=90, 1.8/2352=89, 3.0/931=81, 2339/201=72...(14) HG2 GLN 64 - H LEU 365 far 0 90 0 - 5.8-13.1 HA ARG 44 - H LEU 365 far 0 76 0 - 8.2-18.6 HA ARG 44 - H LEU 65 far 0 76 0 - 8.4-10.8 HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.8-10.6 Violated in 1 structures by 0.03 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.57 A increased from 4.07 A): 1 out of 6 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 1.9-4.8 3.2/941=88, 2.5/942=83, 1.8/2439=67, 2441=66...(15) HD2 ARG 66 - H ARG 366 far 15 87 18 - 4.3-13.6 HB3 PHE 92 - H ARG 66 far 2 83 3 - 5.0-7.5 HB3 PHE 92 - H ARG 366 far 0 83 0 - 7.1-12.5 HB2 CYS 49 - H ARG 366 far 0 97 0 - 8.2-22.4 HE2 LYS 80 - H ARG 66 far 0 97 0 - 9.7-18.2 Violated in 2 structures by 0.02 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 6 assignments used, quality = 0.96: QB ARG 66 + H ARG 66 OK 96 98 100 97 2.1-3.0 3.3=69, 2.1/942=40, 952/210=33, 3147/945=28...(13) QB ARG 66 - H ARG 366 far 0 98 0 - 4.9-10.5 QB ALA 61 - H ARG 66 far 0 76 0 - 5.3-7.5 QB ALA 61 - H ARG 366 far 0 76 0 - 7.1-11.9 HB2 LYS 80 - H ARG 66 far 0 100 0 - 9.0-14.8 HB2 LYS 80 - H ARG 366 far 0 100 0 - 9.8-16.5 Violated in 3 structures by 0.01 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.83 A increased from 3.60 A): 1 out of 9 assignments used, quality = 0.99: QG ARG 66 + H ARG 66 OK 99 99 100 100 1.7-3.8 2.1/941=89, 4.3=71, 2.5/940=49, 953/210=47...(18) QG ARG 66 - H ARG 366 far 0 99 0 - 4.7-11.9 QB ALA 95 - H ARG 66 far 0 60 0 - 6.0-11.0 QG ARG 74 - H ARG 66 far 0 100 0 - 6.5-11.9 QB ALA 95 - H ARG 366 far 0 60 0 - 7.4-12.4 QB ALA 43 - H ARG 66 far 0 68 0 - 8.7-10.5 QB ALA 43 - H ARG 366 far 0 68 0 - 9.7-16.2 Violated in 6 structures by 0.05 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 1.7-3.4 4.2=79, 3.1/946=48, 2364/945=46, 3.1/947=42...(20) HB3 LEU 65 - H ARG 366 far 0 100 0 - 5.6-12.2 HB3 LEU 89 - H ARG 66 far 0 87 0 - 6.0-9.7 HB3 LEU 86 - H ARG 366 far 0 95 0 - 6.6-18.7 HB3 LEU 89 - H ARG 366 far 0 87 0 - 7.9-14.2 HB3 LEU 93 - H ARG 366 far 0 87 0 - 9.3-19.3 HB3 LEU 86 - H ARG 66 far 0 95 0 - 10.0-12.6 HB3 LEU 93 - H ARG 66 far 0 87 0 - 10.0-13.2 Violated in 2 structures by 0.02 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 4.34 A increased from 3.86 A): 1 out of 4 assignments used, quality = 0.97: QG2 VAL 88 + H ARG 66 OK 97 100 98 100 1.9-4.9 3162=95, 4234/3.0=86, 2.1/945=83, 3145/3.3=60...(17) QG2 VAL 88 - H ARG 366 far 13 100 13 - 4.4-8.9 Violated in 4 structures by 0.10 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.91: QG1 VAL 88 + H ARG 66 OK 91 98 93 100 1.3-4.4 2767=83, 3147/941=65, 2.1/944=59, 2430/3.0=49...(21) QG1 VAL 88 - H ARG 366 far 0 98 0 - 4.8-8.7 QD2 LEU 86 - H ARG 366 far 0 68 0 - 6.2-14.3 QD2 LEU 86 - H ARG 66 far 0 68 0 - 6.3-9.6 QD1 LEU 93 - H ARG 66 far 0 85 0 - 9.2-12.3 QD1 LEU 93 - H ARG 366 far 0 85 0 - 9.8-16.4 Violated in 6 structures by 0.15 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.43 A increased from 4.17 A): 1 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 1.5-4.3 4.9=75, 3.1/943=70, 2.1/947=65, 936/4.6=51...(18) QD1 LEU 65 - H ARG 366 poor 20 100 20 - 4.2-9.6 QD1 LEU 87 - H ARG 66 poor 17 85 20 - 3.8-7.4 QD1 LEU 87 - H ARG 366 far 6 85 8 - 4.2-10.7 QD1 LEU 84 - H ARG 66 far 0 85 0 - 6.4-8.7 QD2 LEU 89 - H ARG 66 far 0 81 0 - 6.8-9.0 QD2 LEU 89 - H ARG 366 far 0 81 0 - 7.3-12.8 QD1 LEU 84 - H ARG 366 far 0 85 0 - 7.3-11.5 QD2 LEU 45 - H ARG 366 far 0 60 0 - 8.6-20.6 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 1.9-4.8 4.9=88, 2.1/946=80, 793/3.6=77, 3.1/943=76...(21) QD2 LEU 65 - H ARG 366 poor 6 100 23 25 3.9-11.3 4295/4.3=14, ~2427=6, 2360/2441=5 HG2 ARG 44 - H ARG 366 far 0 100 0 - 7.3-21.0 Violated in 2 structures by 0.01 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.32 A increased from 5.00 A): 1 out of 8 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.8-5.4 4207/945=84, 2374/4.9=61, 2315/4.6=57, 5.9/213=53...(13) QD2 LEU 62 - H ARG 366 far 7 93 8 - 4.8-7.8 QD1 LEU 73 - H ARG 366 far 2 98 3 - 5.9-12.3 HB3 ARG 44 - H ARG 366 far 0 76 0 - 6.5-18.7 QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.8-10.1 HB3 ARG 44 - H ARG 66 far 0 76 0 - 8.5-12.2 Violated in 3 structures by 0.03 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.01 A increased from 4.71 A): 1 out of 9 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 1.7-5.2 3.2/952=88, 2.5/953=88, 6.0=57, 184/3.6=54...(17) HA CYS 69 - H GLU 367 far 7 97 8 - 4.3-17.1 HA CYS 69 - H GLU 67 far 2 97 3 - 5.4-7.2 HD2 ARG 66 - H GLU 367 far 0 89 0 - 5.8-13.1 HB2 CYS 49 - H GLU 367 far 0 71 0 - 8.0-24.3 HE2 LYS 80 - H GLU 67 far 0 71 0 - 8.6-18.0 HB2 PHE 92 - H GLU 67 far 0 100 0 - 8.7-11.5 HB2 PHE 92 - H GLU 367 far 0 100 0 - 9.2-16.7 HE2 LYS 80 - H GLU 367 far 0 71 0 - 9.5-19.2 Violated in 5 structures by 0.05 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.90 A increased from 3.67 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 1.9-4.0 2472=85, 2.5/951=84, 1.8/2468=59, ~191=40...(15) HG2 GLU 85 - H GLU 367 far 0 92 0 - 7.6-18.2 HG2 GLU 85 - H GLU 67 far 0 92 0 - 7.8-14.4 HG2 GLU 67 - H GLU 367 far 0 100 0 - 8.9-13.8 HG3 GLU 60 - H GLU 67 far 0 81 0 - 9.9-13.0 Violated in 1 structures by 0.01 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 13 assignments used, quality = 0.97: QB GLU 67 + H GLU 67 OK 97 100 100 97 2.0-2.6 2479=73, 2.5/950=35, 4.0/217=26, 2.5/2468=26...(17) HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.5-6.8 QG GLU 90 - H GLU 367 far 0 89 0 - 5.2-19.1 QB GLN 71 - H GLU 67 far 0 87 0 - 5.5-8.9 QB GLU 85 - H GLU 67 far 0 100 0 - 6.4-12.6 HB2 PRO 112 - H GLU 67 far 0 71 0 - 6.6-11.5 QB GLU 85 - H GLU 367 far 0 100 0 - 6.6-15.2 QB GLN 59 - H GLU 367 far 0 95 0 - 7.8-16.2 QB GLU 67 - H GLU 367 far 0 100 0 - 7.9-11.7 HB2 PRO 112 - H GLU 367 far 0 71 0 - 8.2-13.8 QB GLN 71 - H GLU 367 far 0 87 0 - 9.2-15.7 HB3 GLN 64 - H GLU 367 far 0 87 0 - 9.8-14.5 QB GLN 59 - H GLU 67 far 0 95 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.53 A increased from 3.33 A): 1 out of 6 assignments used, quality = 0.98: QB ARG 66 + H GLU 67 OK 98 98 100 100 2.0-3.7 3.8=79, 941/210=57, 2.1/953=54, 3.2/949=31...(20) QB ARG 66 - H GLU 367 far 0 98 0 - 5.5-9.8 QB ALA 61 - H GLU 67 far 0 76 0 - 7.0-9.7 HB2 LYS 80 - H GLU 367 far 0 100 0 - 7.4-16.7 HB2 LYS 80 - H GLU 67 far 0 100 0 - 7.7-14.3 QB ALA 61 - H GLU 367 far 0 76 0 - 8.1-13.9 Violated in 2 structures by 0.04 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.5-2.6 2.1/952=84, 4.5=77, 2462/951=62, 942/210=58...(19) QB ALA 63 - H GLU 67 far 0 65 0 - 4.9-6.5 QB ALA 63 - H GLU 367 far 0 65 0 - 5.4-12.8 QG ARG 74 - H GLU 67 far 0 97 0 - 5.7-10.5 QG ARG 66 - H GLU 367 far 0 92 0 - 6.0-11.0 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.50 A increased from 4.89 A): 1 out of 7 assignments used, quality = 0.98: HB3 LEU 65 + H GLU 67 OK 98 98 100 100 4.1-5.8 943/210=86, 6.2/952=55, 3.1/957=46, 2355/3.6=45...(15) HB3 LEU 65 - H GLU 367 far 2 98 3 - 5.7-14.3 ?HB3 LEU 73 - H GLU 367 far 2 82 3 - 5.9-18.6 HB3 LEU 89 - H GLU 367 far 2 71 3 - 5.9-16.6 HB3 LEU 89 - H GLU 67 far 0 71 0 - 7.9-12.5 HB3 LEU 86 - H GLU 367 far 0 83 0 - 8.2-20.6 Violated in 1 structures by 0.01 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 4.87 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 8 assignments used, quality = 0.41: QD2 LEU 68 + H GLU 67 OK 41 92 45 100 4.3-6.2 2463/951=73, 2534/217=60, 2457/950=48, 2451/2468=41...(13) QD2 LEU 87 - H GLU 367 poor 20 89 23 - 3.6-12.1 HG LEU 65 - H GLU 67 far 12 99 13 - 4.4-7.0 QD2 LEU 87 - H GLU 67 far 9 89 10 - 4.1-9.6 HG LEU 65 - H GLU 367 far 0 99 0 - 5.9-15.2 QD2 LEU 68 - H GLU 367 far 0 92 0 - 7.5-14.4 Violated in 19 structures by 0.95 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 1 out of 11 assignments used, quality = 0.62: QD1 LEU 65 + H GLU 67 OK 62 100 63 100 4.1-6.4 946/210=81, 3.1/954=69, 6.3/952=53, 6.7/953=44...(15) QD1 LEU 87 - H GLU 67 poor 17 85 28 74 4.9-8.2 2431/3.6=43, 2427/952=18, 6.6/3164=16, 6.6/2762=12...(7) QD1 LEU 87 - H GLU 367 poor 13 85 43 35 3.2-11.8 2431/3.6=20, 2413/4.4=8, 2427/3.9=7, 3095=2 QD1 LEU 65 - H GLU 367 far 7 100 8 - 4.8-11.6 ?HB3 LEU 73 - H GLU 367 far 2 96 3 - 5.9-18.6 QD1 LEU 84 - H GLU 367 far 2 85 3 - 5.6-12.4 QD1 LEU 84 - H GLU 67 far 2 85 3 - 6.1-8.5 QD2 LEU 45 - H GLU 367 far 0 60 0 - 6.2-22.1 QD2 LEU 89 - H GLU 367 far 0 81 0 - 6.4-15.0 QD2 LEU 89 - H GLU 67 far 0 81 0 - 8.8-11.7 Violated in 12 structures by 0.30 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.95: H CYS 69 + H LEU 68 OK 95 100 100 95 2.2-3.0 4.6=39, 987/3.7=39, 4.7/971=28, 4.7/970=26...(14) H GLU 60 - H ALA 416 far 0 62 0 - 4.1-13.4 H GLN 105 - H ALA 416 far 0 61 0 - 6.3-20.0 H GLU 60 - H ALA 116 far 0 62 0 - 6.4-10.9 H GLN 105 - H ALA 116 far 0 61 0 - 7.7-11.2 H CYS 69 - H LEU 368 far 0 100 0 - 7.9-13.4 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 13 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 60 - H ALA 416 far 3 69 5 - 3.5-15.3 HA2 GLY 57 - H ALA 416 far 2 70 3 - 3.9-14.2 HA ALA 117 - H ALA 116 far 0 42 0 - 4.9-5.4 HA ALA 117 - H ALA 416 far 0 42 0 - 5.2-13.2 HA LEU 118 - H ALA 116 far 0 48 0 - 6.3-7.5 HA GLU 60 - H ALA 116 far 0 69 0 - 7.8-12.3 HA2 GLY 57 - H ALA 116 far 0 70 0 - 7.8-12.3 HA GLU 67 - H LEU 368 far 0 100 0 - 8.7-15.4 HA GLU 60 - H LEU 68 far 0 99 0 - 9.4-12.2 HA LEU 86 - H ALA 416 far 0 44 0 - 9.5-19.6 HA GLU 60 - H LEU 368 far 0 99 0 - 9.6-18.9 HA LEU 118 - H ALA 416 far 0 48 0 - 9.9-17.0 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 17 assignments used, quality = 0.97: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.6-2.9 2.9=100 HA GLU 114 + H ALA 116 OK 22 69 33 100 3.5-5.0 3874=96, 3.6/565=53, 4.9/1691=31, 2.5/3860=28...(12) HA LEU 96 - H ALA 416 far 2 64 3 - 2.8-15.0 HD2 PRO 58 - H ALA 416 far 0 65 0 - 6.2-11.7 HA ALA 63 - H LEU 68 far 0 78 0 - 6.3-8.2 HD2 PRO 58 - H ALA 116 far 0 65 0 - 6.5-10.0 HA ALA 63 - H LEU 368 far 0 78 0 - 6.9-17.4 HA GLU 114 - H ALA 416 far 0 69 0 - 7.0-16.2 HA GLU 85 - H LEU 368 far 0 99 0 - 7.3-16.1 HA LEU 96 - H ALA 116 far 0 64 0 - 7.7-11.5 HA ALA 63 - H ALA 116 far 0 49 0 - 7.9-12.0 HA GLU 85 - H LEU 68 far 0 99 0 - 8.3-12.7 HA ALA 63 - H ALA 416 far 0 49 0 - 8.5-15.5 HA TYR 52 - H ALA 116 far 0 49 0 - 8.6-13.7 HA TYR 52 - H ALA 416 far 0 49 0 - 8.8-16.9 HA ALA 42 - H LEU 368 far 0 83 0 - 9.2-24.2 HA GLU 85 - H ALA 116 far 0 70 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 1 out of 8 assignments used, quality = 0.98: H GLU 67 + H LEU 68 OK 98 100 100 99 2.0-3.2 217=85, 951/4.0=47, 956/970=28, 950/2477=24...(14) QE PHE 47 - H LEU 368 poor 15 73 20 - 2.4-13.7 QE PHE 47 - H LEU 68 far 2 73 3 - 4.1-6.1 HZ2 TRP 72 - H LEU 368 far 0 63 0 - 4.7-20.1 HH2 TRP 72 - H LEU 368 far 0 100 0 - 4.9-18.2 H GLU 67 - H LEU 368 far 0 100 0 - 7.6-14.4 HH2 TRP 72 - H LEU 68 far 0 100 0 - 8.0-10.0 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 9.9-11.6 Violated in 1 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 1.8-4.2 1688/982=81, 162/2.9=59, ~117=58, 2.2/965=58...(24) QE PHE 92 - H ALA 416 poor 13 98 25 54 4.5-9.2 162/2.9=24, ~176=13, 2302/2305=8, ~4133=6...(10) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 5.02 A increased from 4.73 A): 2 out of 10 assignments used, quality = 0.94: QD PHE 92 + H ALA 116 OK 92 100 93 100 3.2-5.7 1687/982=76, 2.2/964=69, ~162=40, ~1657=37...(13) HE22 GLN 59 + H ALA 116 OK 24 99 25 98 2.9-8.1 856/2.9=47, ~850=45, 855/5.8=42, 3.9/976=38...(14) H LEU 96 - H ALA 416 far 17 95 18 - 3.8-15.6 HE22 GLN 59 - H ALA 416 far 15 99 15 - 3.0-13.7 QD PHE 92 - H ALA 416 far 10 100 10 - 4.6-10.8 H LEU 96 - H ALA 116 far 0 95 0 - 6.8-12.5 H PHE 50 - H LEU 68 far 0 40 0 - 7.3-9.7 H PHE 50 - H LEU 368 far 0 40 0 - 7.5-19.3 HE22 GLN 107 - H ALA 116 far 0 78 0 - 8.4-10.9 QD PHE 92 - H LEU 68 far 0 71 0 - 9.0-11.6 Violated in 4 structures by 0.03 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 3 out of 13 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.1-3.6 3.6=85, 2.1/982=68, 3.0/565=56, 5.4/3874=22...(15) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.7-2.9 3.0=100 HA GLN 59 + H ALA 116 OK 25 87 33 88 3.2-7.9 2.5/976=28, ~4137=23, 2197/2.9=22, 2196/978=18...(19) HA LEU 65 - H LEU 68 poor 19 53 88 41 2.8-4.1 2485/4.5=29, 5.4/2446=9, 2387/4.6=9 HA GLN 59 - H ALA 416 far 0 87 0 - 5.5-10.8 HA ALA 115 - H ALA 416 far 0 100 0 - 5.9-15.8 HA LEU 89 - H ALA 116 far 0 100 0 - 6.0-8.2 HA ALA 116 - H ALA 416 far 0 95 0 - 6.3-11.1 HA LEU 89 - H ALA 416 far 0 100 0 - 6.4-15.3 HA LEU 65 - H LEU 368 far 0 53 0 - 8.6-14.3 HA GLN 82 - H LEU 368 far 0 61 0 - 9.5-20.8 HA LEU 89 - H LEU 368 far 0 72 0 - 9.9-16.9 HA LEU 89 - H LEU 68 far 0 72 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.50 A increased from 5.09 A): 1 out of 11 assignments used, quality = 0.78: HA CYS 69 + H LEU 68 OK 78 78 100 100 4.9-5.5 2.9/959=98, 6.4=64, 6.3/971=52, 6.3/970=50...(7) HD2 ARG 66 - H LEU 68 far 17 100 18 - 4.2-7.5 HB2 PHE 92 - H ALA 116 far 12 69 18 - 5.4-7.6 HB2 PHE 92 - H ALA 416 far 5 69 8 - 5.2-14.2 HD2 ARG 66 - H LEU 368 far 5 100 5 - 5.0-16.2 HA CYS 69 - H LEU 368 far 0 78 0 - 6.6-15.7 HE2 LYS 80 - H LEU 368 far 0 95 0 - 8.2-21.4 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.7-12.7 HD2 ARG 66 - H ALA 116 far 0 71 0 - 8.8-13.2 HB2 CYS 49 - H LEU 368 far 0 95 0 - 9.0-23.2 HB2 PHE 92 - H LEU 68 far 0 99 0 - 9.1-12.5 Violated in 2 structures by 0.01 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.00 A increased from 3.55 A): 1 out of 11 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.6-4.1 809/2.9=79, 2534=79, 2.1/971=77, 2.1/2528=50...(12) QG2 VAL 119 - H ALA 116 poor 16 65 25 - 3.6-6.5 QD2 LEU 87 - H LEU 68 far 3 60 5 - 4.3-9.9 QD2 LEU 87 - H LEU 368 far 2 60 3 - 4.5-12.0 HG LEU 65 - H LEU 68 far 0 99 0 - 5.4-6.8 QG2 VAL 119 - H ALA 416 far 0 65 0 - 6.4-9.3 HG LEU 65 - H LEU 368 far 0 99 0 - 8.1-14.5 HG LEU 65 - H ALA 116 far 0 70 0 - 9.1-12.1 QD2 LEU 68 - H LEU 368 far 0 100 0 - 9.4-14.3 Violated in 3 structures by 0.02 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 1.7-4.1 2.1/970=63, 2514=62, 195/2.9=54, 2.1/2528=43...(14) QD1 LEU 68 - H LEU 368 far 0 99 0 - 8.4-13.8 Violated in 4 structures by 0.05 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.71 A increased from 3.49 A): 2 out of 18 assignments used, quality = 0.94: HB3 LEU 68 + H LEU 68 OK 90 90 100 100 2.3-3.6 3.7=100 QB ALA 117 + H ALA 116 OK 42 68 63 99 3.9-4.5 1695/533=72, 1693=43, 4.5/1662=29, ~1624=28...(15) HB2 LEU 96 - H ALA 416 far 8 64 13 - 3.4-15.5 QB ALA 117 - H ALA 416 far 0 68 0 - 4.5-12.6 HB2 ARG 44 - H LEU 368 far 0 60 0 - 4.5-19.7 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.3-9.0 QB ALA 63 - H ALA 416 far 0 56 0 - 5.4-13.5 QB ALA 63 - H LEU 368 far 0 87 0 - 5.5-15.4 HB2 LEU 96 - H ALA 116 far 0 64 0 - 6.0-9.8 QB ALA 63 - H LEU 68 far 0 87 0 - 6.0-8.4 QB ALA 63 - H ALA 116 far 0 56 0 - 6.9-10.7 HB2 ARG 44 - H LEU 68 far 0 60 0 - 7.6-10.2 HB3 LEU 68 - H LEU 368 far 0 90 0 - 8.0-16.3 QG ARG 108 - H ALA 416 far 0 72 0 - 8.3-22.5 QG ARG 108 - H ALA 116 far 0 72 0 - 9.5-12.0 HG3 ARG 70 - H LEU 368 far 0 100 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.49 A increased from 3.11 A): 2 out of 26 assignments used, quality = 0.79: QB GLU 67 + H LEU 68 OK 71 73 100 97 2.4-3.4 4.0=66, 3.3/963=49, 2.5/2477=30, 2.5/2476=29...(11) QB GLN 59 + H ALA 116 OK 27 65 45 92 2.9-9.2 4137/2.9=49, 2211=27, 1292/533=16, ~1622=16...(18) HB3 PRO 58 - H ALA 116 far 5 48 10 - 3.6-7.0 QB GLN 59 - H ALA 416 far 3 65 5 - 3.5-10.8 HG3 PRO 97 - H ALA 416 far 2 72 3 - 3.9-16.6 HB2 GLU 60 - H ALA 416 far 1 38 3 - 2.7-14.8 HB2 LEU 118 - H ALA 116 far 0 48 0 - 4.2-7.4 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.3-5.8 QB GLU 114 - H ALA 116 far 0 59 0 - 4.4-5.3 HG2 PRO 109 - H ALA 416 far 0 69 0 - 4.5-18.0 HG2 PRO 109 - H ALA 116 far 0 69 0 - 4.6-7.1 QB GLN 105 - H ALA 416 far 0 72 0 - 6.5-20.0 HB3 PRO 58 - H ALA 416 far 0 48 0 - 6.7-8.9 QB GLU 67 - H LEU 368 far 0 73 0 - 6.7-14.5 QB GLU 114 - H ALA 416 far 0 59 0 - 7.5-15.9 HB2 PRO 112 - H ALA 416 far 0 72 0 - 7.5-11.7 QB PRO 75 - H LEU 368 far 0 98 0 - 7.9-17.9 QB GLU 85 - H LEU 368 far 0 71 0 - 8.1-15.9 QB GLU 85 - H LEU 68 far 0 71 0 - 8.5-13.2 HG3 PRO 98 - H ALA 416 far 0 71 0 - 8.5-23.4 QB GLN 59 - H LEU 368 far 0 96 0 - 8.6-18.1 HB2 PRO 112 - H LEU 68 far 0 100 0 - 8.6-13.0 HB2 GLU 60 - H ALA 116 far 0 38 0 - 8.6-13.0 QB GLN 105 - H ALA 116 far 0 72 0 - 8.9-12.0 QB GLU 85 - H ALA 416 far 0 44 0 - 9.2-18.2 QB GLU 85 - H ALA 116 far 0 44 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.72 A increased from 3.78 A): 1 out of 21 assignments used, quality = 0.58: HG LEU 118 + H ALA 116 OK 58 64 100 92 3.7-4.6 1293/533=47, 3913/565=42, 3888/3.6=33, 6.9/1693=22...(8) HB2 LEU 65 - H LEU 68 poor 11 100 23 50 4.7-6.0 7.6/963=24, 6.1/2446=17, 7.7/973=17, 3.0/966=3 HB3 GLU 113 - H ALA 416 poor 8 36 23 - 4.0-14.8 HB VAL 104 - H ALA 116 far 3 56 5 - 5.1-8.1 HB2 LEU 93 - H ALA 416 lone 2 58 45 9 1.7-17.6 3280/533=3, 158/133=2, 3888/3.0=2 HB3 GLN 101 - H ALA 416 far 2 72 3 - 5.0-19.2 HB2 LEU 93 - H ALA 116 far 1 58 3 - 5.3-9.9 QB ARG 46 - H LEU 68 far 0 76 0 - 5.5-8.2 HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.5-6.6 HB VAL 104 - H ALA 416 far 0 56 0 - 5.8-16.9 HB3 GLU 81 - H LEU 368 far 0 99 0 - 6.4-19.8 HB2 ARG 74 - H LEU 68 far 0 68 0 - 7.3-13.4 HB3 GLU 81 - H LEU 68 far 0 99 0 - 7.8-18.5 HG LEU 118 - H ALA 416 far 0 64 0 - 7.8-15.9 HB2 LEU 65 - H LEU 368 far 0 100 0 - 8.1-14.8 HG LEU 122 - H ALA 116 far 0 64 0 - 8.2-10.8 QB ARG 46 - H LEU 368 far 0 76 0 - 8.3-18.4 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.4-13.2 HB3 GLN 101 - H ALA 116 far 0 72 0 - 9.0-13.1 HB3 GLU 113 - H LEU 68 far 0 60 0 - 9.1-18.3 QB ARG 123 - H ALA 116 far 0 42 0 - 9.8-12.4 Violated in 2 structures by 0.01 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.30 A increased from 3.82 A): 2 out of 21 assignments used, quality = 0.74: HA GLU 113 + H ALA 116 OK 65 65 100 100 3.5-4.6 575/533=61, 3842/2.9=51, 2.9/634=46, 5.4/3874=40...(15) HA ARG 66 + H LEU 68 OK 24 44 60 92 3.8-5.2 3.6/217=46, 2446=30, 4158/4.6=23, 5.3/976=23...(11) HA ARG 48 - H LEU 368 far 9 68 13 - 4.1-19.2 HA GLU 113 - H ALA 416 far 3 65 5 - 4.5-12.8 HD2 PRO 97 - H ALA 416 far 2 99 3 - 1.9-15.6 HD3 PRO 58 - H ALA 416 far 2 97 3 - 4.5-12.4 HA GLU 81 - H LEU 368 far 0 69 0 - 5.8-17.6 HD3 PRO 98 - H ALA 416 far 0 97 0 - 6.1-20.8 HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.1-7.2 HD3 PRO 58 - H ALA 116 far 0 97 0 - 6.4-10.4 HD3 PRO 112 - H ALA 416 far 0 85 0 - 6.4-15.1 HA2 GLY 110 - H ALA 416 far 0 99 0 - 6.4-20.9 HA VAL 104 - H ALA 116 far 0 63 0 - 6.6-9.3 HA GLU 81 - H LEU 68 far 0 69 0 - 7.6-16.0 HA ARG 48 - H LEU 68 far 0 68 0 - 7.6-9.8 HA2 GLY 110 - H ALA 116 far 0 99 0 - 8.1-10.0 HA VAL 104 - H ALA 416 far 0 63 0 - 8.5-18.8 HA ARG 66 - H LEU 368 far 0 44 0 - 8.6-12.1 HA GLU 54 - H ALA 416 far 0 99 0 - 9.0-16.6 HD2 PRO 97 - H ALA 116 far 0 99 0 - 9.5-12.6 HA GLU 113 - H LEU 68 far 0 40 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 2 out of 26 assignments used, quality = 0.63: QB GLU 67 + H LEU 68 OK 41 46 100 89 2.4-3.4 4.0=58, 3.3/217=31, 2.5/2476=24, 2.5/2477=21...(8) QB GLN 59 + H ALA 116 OK 37 96 43 91 2.9-9.2 4137/2.9=46, 2211=27, 1292/533=15, 2.5/2209=14...(19) HB3 PRO 58 - H ALA 116 far 8 76 10 - 3.6-7.0 QB GLN 59 - H ALA 416 far 5 96 5 - 3.5-10.8 HG3 PRO 97 - H ALA 416 far 2 100 3 - 3.9-16.6 HB2 GLU 60 - H ALA 416 far 2 63 3 - 2.7-14.8 HB2 LEU 118 - H ALA 116 far 0 76 0 - 4.2-7.4 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.3-5.8 QB GLU 114 - H ALA 116 far 0 90 0 - 4.4-5.3 HG2 PRO 109 - H ALA 416 far 0 99 0 - 4.5-18.0 HG2 PRO 109 - H ALA 116 far 0 99 0 - 4.6-7.1 QB GLN 105 - H ALA 416 far 0 100 0 - 6.5-20.0 HB3 PRO 58 - H ALA 416 far 0 76 0 - 6.7-8.9 QB GLU 67 - H LEU 368 far 0 46 0 - 6.7-14.5 QB GLU 114 - H ALA 416 far 0 90 0 - 7.5-15.9 HB2 PRO 112 - H ALA 416 far 0 100 0 - 7.5-11.7 QB PRO 75 - H LEU 368 far 0 68 0 - 7.9-17.9 QB GLU 85 - H LEU 368 far 0 44 0 - 8.1-15.9 QB GLU 85 - H LEU 68 far 0 44 0 - 8.5-13.2 HG3 PRO 98 - H ALA 416 far 0 100 0 - 8.5-23.4 QB GLN 59 - H LEU 368 far 0 65 0 - 8.6-18.1 HB2 PRO 112 - H LEU 68 far 0 72 0 - 8.6-13.0 HB2 GLU 60 - H ALA 116 far 0 63 0 - 8.6-13.0 QB GLN 105 - H ALA 116 far 0 100 0 - 8.9-12.0 QB GLU 85 - H ALA 416 far 0 71 0 - 9.2-18.2 QB GLU 85 - H ALA 116 far 0 71 0 - 9.5-11.9 Violated in 1 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 5.50 A increased from 4.76 A): 1 out of 10 assignments used, quality = 0.90: QD2 LEU 62 + H ALA 116 OK 90 100 90 100 4.3-5.9 1618/2.9=98, 2.1/978=95, 1678/982=83, ~1619=69...(15) HB3 ARG 44 - H LEU 368 far 9 62 15 - 3.5-19.3 QD2 LEU 62 - H ALA 416 far 2 100 3 - 6.0-8.6 QD1 LEU 73 - H LEU 368 far 0 72 0 - 6.2-12.7 QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.7-10.4 HB3 ARG 44 - H LEU 68 far 0 62 0 - 6.9-10.4 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.0-9.2 QD2 LEU 62 - H LEU 368 far 0 71 0 - 7.6-11.5 Violated in 12 structures by 0.33 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.88: QD1 LEU 62 + H ALA 116 OK 88 96 93 100 2.2-5.0 1619/2.9=78, 3885/3.0=60, 4310/565=59, 2305=53...(20) QD1 LEU 62 - H ALA 416 far 10 96 10 - 4.4-7.3 QD1 LEU 62 - H LEU 368 far 0 65 0 - 8.7-13.7 QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.8-11.4 Violated in 6 structures by 0.19 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 15 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 116 far 16 90 18 - 4.5-6.2 QD2 LEU 89 + H ALA 416 far 7 90 8 - 3.5-13.4 QD1 LEU 87 + H LEU 368 far 2 62 3 - 4.9-12.1 QD2 LEU 45 + H LEU 368 far 0 46 0 - 5.2-20.9 QD1 LEU 87 + H LEU 68 far 0 62 0 - 5.2-8.6 QD1 LEU 65 + H LEU 68 far 0 72 0 - 5.4-6.9 QD1 LEU 84 + H LEU 68 far 0 62 0 - 6.0-8.9 QD1 LEU 84 + H LEU 368 far 0 62 0 - 6.0-12.3 QD1 LEU 65 + H ALA 116 far 0 100 0 - 6.7-8.7 QD1 LEU 65 + H LEU 368 far 0 72 0 - 6.7-11.5 QD2 LEU 89 + H LEU 368 far 0 59 0 - 8.2-15.7 QD1 LEU 65 + H ALA 416 far 0 100 0 - 8.3-11.1 QD2 LEU 45 + H LEU 68 far 0 46 0 - 8.6-11.7 Violated in 15 structures by 0.44 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 4.11 A increased from 3.87 A): 2 out of 11 assignments used, quality = 0.75: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 2.6-4.1 809/2.9=79, 4.5=74, 2.1/2514=55, 2463/4.0=49...(12) QG2 VAL 119 + H ALA 116 OK 26 100 28 95 3.6-6.5 1759/3.0=58, ~3959=30, 3977/964=28, ~3883=27...(15) QD2 LEU 87 - H LEU 68 far 4 51 8 - 4.3-9.9 QD2 LEU 87 - H LEU 368 far 1 51 3 - 4.5-12.0 HG LEU 65 - H LEU 68 far 0 72 0 - 5.4-6.8 QG2 VAL 119 - H ALA 416 far 0 100 0 - 6.4-9.3 HG LEU 65 - H LEU 368 far 0 72 0 - 8.1-14.5 HG LEU 65 - H ALA 116 far 0 100 0 - 9.1-12.1 QD2 LEU 68 - H LEU 368 far 0 66 0 - 9.4-14.3 Violated in 1 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 116 - H ALA 416 far 0 100 0 - 3.6-8.4 HG3 GLN 91 - H LEU 68 far 0 38 0 - 4.8-11.6 HG3 GLN 91 - H LEU 368 far 0 38 0 - 4.8-15.6 HB2 LEU 73 - H LEU 368 far 0 70 0 - 7.8-18.7 HG3 GLN 91 - H ALA 416 far 0 63 0 - 7.9-17.4 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.6-11.5 HG3 GLN 91 - H ALA 116 far 0 63 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 9 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 100 2.3-2.8 1691=88, 2.9/565=53, 1295/533=29, 2.1/966=26...(18) HG LEU 62 - H ALA 116 far 7 99 8 - 3.6-8.0 QB ALA 115 - H ALA 416 far 2 100 3 - 3.1-12.1 HG LEU 62 - H ALA 416 far 0 99 0 - 6.9-10.4 HB3 LEU 45 - H LEU 368 far 0 66 0 - 7.0-24.5 HG LEU 62 - H LEU 368 far 0 69 0 - 8.7-14.6 HG LEU 62 - H LEU 68 far 0 69 0 - 9.5-11.6 Violated in 4 structures by 0.03 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 20 assignments used, quality = 0.88: HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.3-3.6 3.7=100 QB ALA 117 + H ALA 116 OK 61 100 63 98 3.9-4.5 1695/533=73, 1693=44, 4.5/1662=30, ~1624=28...(13) HB2 LEU 96 - H ALA 416 far 10 83 13 - 3.4-15.5 QB ALA 117 - H ALA 416 far 0 100 0 - 4.5-12.6 HB2 ARG 44 - H LEU 368 far 0 49 0 - 4.5-19.7 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.3-9.0 QB ALA 63 - H ALA 416 far 0 71 0 - 5.4-13.5 QB ALA 63 - H LEU 368 far 0 44 0 - 5.5-15.4 HB2 LEU 96 - H ALA 116 far 0 83 0 - 6.0-9.8 QB ALA 63 - H LEU 68 far 0 44 0 - 6.0-8.4 QB ALA 63 - H ALA 116 far 0 71 0 - 6.9-10.7 HB3 LYS 80 - H LEU 368 far 0 42 0 - 7.0-18.5 HB3 LYS 80 - H LEU 68 far 0 42 0 - 7.6-15.4 HB2 ARG 44 - H LEU 68 far 0 49 0 - 7.6-10.2 HB3 LEU 68 - H LEU 368 far 0 68 0 - 8.0-16.3 QG ARG 108 - H ALA 416 far 0 100 0 - 8.3-22.5 QG ARG 108 - H ALA 116 far 0 100 0 - 9.5-12.0 HG3 ARG 70 - H LEU 368 far 0 71 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.77 A increased from 3.55 A): 1 out of 7 assignments used, quality = 0.95: HB2 CYS 69 + H CYS 69 OK 95 96 100 100 2.4-3.6 2552=84, 1.8/986=80, 4.7/198=37, 312/91=26...(10) HD3 ARG 44 - H CYS 369 far 0 85 0 - 4.5-20.0 HB2 CYS 69 - H CYS 369 far 0 96 0 - 5.8-12.3 HD3 ARG 44 - H CYS 69 far 0 85 0 - 6.3-9.9 HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.8-9.7 HG2 MET 83 - H CYS 69 far 0 99 0 - 9.4-12.6 HB3 PHE 50 - H CYS 369 far 0 71 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.98: HB3 CYS 69 + H CYS 69 OK 98 99 100 98 2.1-3.4 2545=72, 1.8/984=66, 4.7/198=32, 311/91=29...(9) HB3 CYS 69 - H CYS 369 far 0 99 0 - 6.6-12.9 HG2 PRO 112 - H CYS 69 far 0 78 0 - 8.4-12.3 Violated in 1 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 14 assignments used, quality = 0.55: HB2 LEU 68 + H CYS 69 OK 55 57 100 97 2.4-3.7 4.1=79, 3.7/959=53, 6.0/986=23, 6.0/984=23...(9) QB GLN 71 - H CYS 69 far 5 99 5 - 4.2-7.0 QB GLU 67 - H CYS 69 far 0 97 0 - 4.4-5.5 QB GLU 67 - H CYS 369 far 0 97 0 - 4.6-14.8 QG GLU 90 - H CYS 369 far 0 99 0 - 5.6-17.1 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.5-8.7 QB GLU 85 - H CYS 69 far 0 97 0 - 8.0-11.5 HB3 GLN 64 - H CYS 369 far 0 99 0 - 8.2-16.4 QG GLU 90 - H CYS 69 far 0 99 0 - 8.5-12.3 QB GLN 71 - H CYS 369 far 0 99 0 - 9.2-14.0 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.3-11.9 QB GLU 85 - H CYS 369 far 0 97 0 - 9.4-14.5 QB GLN 59 - H CYS 369 far 0 76 0 - 9.4-18.5 HB2 LEU 68 - H CYS 369 far 0 57 0 - 9.5-15.6 Violated in 3 structures by 0.03 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.68: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.4-3.6 3.5=100 HD3 ARG 70 - H ARG 70 far 4 78 5 - 3.3-5.9 HD3 ARG 70 - H ARG 370 far 2 78 3 - 4.1-16.3 HA CYS 69 - H ARG 370 far 0 68 0 - 7.0-14.9 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 9 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.1-2.4 3.3=88, 276/222=36, 2.5/2607=31, 2.5/2603=29...(17) QG PRO 75 - H ARG 370 far 0 98 0 - 4.3-14.5 QG PRO 75 - H ARG 70 far 0 98 0 - 4.6-7.9 QB ARG 70 - H ARG 370 far 0 89 0 - 4.9-12.1 HB2 GLU 81 - H ARG 70 far 0 87 0 - 5.3-13.7 QB GLU 76 - H ARG 70 far 0 100 0 - 6.7-10.9 HB2 GLU 81 - H ARG 370 far 0 87 0 - 7.8-17.2 QB GLU 76 - H ARG 370 far 0 100 0 - 8.5-12.1 QB GLN 82 - H ARG 70 far 0 100 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.78 A increased from 4.03 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + H ARG 70 OK 100 100 100 100 2.9-5.0 2996/3.0=82, 2.3/4249=70, 2574/2607=63, 4321=53...(14) QD1 LEU 87 + H ARG 70 OK 50 100 60 83 3.4-6.0 3117/4249=31, 3094/136=28, 2560/2544=26, 6.6/992=19...(8) ?HB3 LEU 73 + H ARG 70 OK 31 95 50 65 4.3-6.6 2556/3.5=31, 209/136=29, 2563/4.7=17, 2560/2544=13 ?HB3 LEU 73 - H ARG 370 far 10 95 10 - 4.2-15.5 QD1 LEU 87 - H ARG 370 lone 8 100 43 18 2.7-9.9 3117/4249=12, 3095/195=3, 2573/3.3=1 QD1 LEU 84 - H ARG 370 far 5 100 5 - 4.4-10.0 QD1 LEU 65 - H ARG 70 far 0 95 0 - 6.0-8.6 QD2 LEU 45 - H ARG 370 far 0 97 0 - 6.8-20.6 QD1 LEU 65 - H ARG 370 far 0 95 0 - 7.8-12.2 QD2 LEU 45 - H ARG 70 far 0 97 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.45: ?HB3 LEU 73 + H ARG 70 OK 45 100 45 100 4.3-6.6 2555/3.5=85, 2559/2544=72, 4276/4.7=69, 208/136=66...(10) QD2 LEU 68 - H ARG 70 far 13 73 18 - 4.2-6.6 ?HB3 LEU 73 - H ARG 370 far 10 100 10 - 4.2-15.5 Violated in 19 structures by 0.80 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 5.22 A increased from 4.64 A): 2 out of 4 assignments used, quality = 0.97: QG2 VAL 88 + H ARG 70 OK 94 100 95 99 3.9-5.5 4235/194=83, 3165/97=55, 2557/2544=47, 2561/4.7=38...(7) ?HB3 LEU 73 + H ARG 70 OK 47 99 70 68 4.3-6.6 2554/3.5=42, 2561/4.7=32, 2557/2544=20 ?HB3 LEU 73 - H ARG 370 poor 20 99 20 - 4.2-15.5 QG2 VAL 88 - H ARG 370 far 0 100 0 - 6.2-9.6 Violated in 1 structures by 0.01 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 5.50 A increased from 4.89 A): 1 out of 4 assignments used, quality = 0.82: HB3 TRP 72 + H ARG 74 OK 82 100 83 100 5.3-6.3 2641/289=81, 1.8/2647=81, 3.9/291=75, 2642=59...(11) HD3 ARG 78 - H ARG 74 far 0 100 0 - 6.8-10.5 HB3 TRP 72 - H ARG 374 far 0 100 0 - 8.6-16.4 HD3 ARG 78 - H ARG 374 far 0 100 0 - 9.6-16.0 Violated in 20 structures by 0.47 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.93 A increased from 3.50 A): 3 out of 8 assignments used, quality = 0.97: QD ARG 74 + H ARG 74 OK 85 98 88 99 2.5-4.6 1270/3.9=57, 2653/3.0=54, 5.1=47, ~1265=40...(17) HD3 PRO 75 + H ARG 74 OK 68 68 100 99 1.7-4.2 1.8/2706=64, 2704=60, 2688/314=31, 311/292=27...(21) HD2 ARG 70 + H ARG 74 OK 29 73 43 93 3.3-6.3 3.0/3659=47, 1.8/2605=36, 5.2/314=34, 3.0/2604=29...(11) HD3 PRO 75 - H ARG 374 far 3 68 5 - 3.6-13.9 HD2 ARG 70 - H ARG 374 far 0 73 0 - 5.1-16.9 HD2 ARG 44 - H ARG 374 far 0 81 0 - 6.9-19.9 HD2 ARG 44 - H ARG 74 far 0 81 0 - 7.6-11.4 QD ARG 74 - H ARG 374 far 0 98 0 - 7.7-13.1 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 5.01 A increased from 4.01 A): 3 out of 8 assignments used, quality = 0.99: QB ARG 70 + H ARG 74 OK 89 89 100 100 3.7-5.2 2.5/314=91, 2.5/3659=80, 3.2/2606=57, 3.2/2605=56...(16) QG PRO 75 + H ARG 74 OK 83 98 85 100 3.5-5.8 2.2/2704=92, 2.2/2706=88, 6.1=54, 4.8/292=44...(15) QB GLU 76 + H ARG 74 OK 37 100 40 93 3.6-7.3 3.1/292=58, 5.6/1739=42, 7.1/2704=32, 7.1/2706=32...(7) QB GLU 76 - H ARG 374 far 7 100 8 - 4.5-10.1 QG PRO 75 - H ARG 374 lone 4 98 28 15 2.5-13.9 1731/1739=8, 8.0/1929=6, 3263/5.5=1 QB ARG 70 - H ARG 374 far 0 89 0 - 5.8-13.3 QB GLN 82 - H ARG 74 far 0 100 0 - 7.3-10.7 HB2 GLU 81 - H ARG 74 far 0 87 0 - 7.5-13.4 Violated in 0 structures by 0.00 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 4.06 A increased from 3.61 A): 3 out of 18 assignments used, quality = 1.00: QE MET 83 + H ARG 74 OK 99 100 100 99 3.0-4.6 4123/4.6=45, 4128/290=43, 4122/5.4=39, 2648/3.6=37...(13) HB3 ARG 74 + H ARG 74 OK 63 63 100 100 2.3-4.0 3.9=100 HG2 ARG 70 + H ARG 74 OK 61 71 88 98 2.6-5.6 3659=68, 3.9/314=51, 3.0/2606=37, 3.0/2605=36...(11) HG2 ARG 70 - H ARG 374 far 2 71 3 - 4.3-15.0 QB LEU 84 - H ARG 74 far 0 93 0 - 5.0-7.4 HB3 ARG 74 - H ARG 374 far 0 63 0 - 5.3-13.8 QD LYS 80 - H ARG 74 far 0 63 0 - 6.3-9.6 HB3 GLU 41 - H ARG 374 far 0 68 0 - 6.7-21.5 QE MET 83 - H ARG 374 far 0 100 0 - 6.8-9.8 QD LYS 80 - H ARG 374 far 0 63 0 - 6.9-16.2 HG2 ARG 78 - H ARG 74 far 0 100 0 - 7.1-10.7 HB2 LEU 86 - H ARG 374 far 0 100 0 - 7.8-18.4 QB LEU 84 - H ARG 374 far 0 93 0 - 7.9-11.7 HG2 ARG 78 - H ARG 374 far 0 100 0 - 8.3-14.8 HB2 LEU 86 - H ARG 74 far 0 100 0 - 9.4-11.9 HB3 GLU 41 - H ARG 74 far 0 68 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 7 assignments used, quality = 0.00: ?HB3 LEU 73 - H ARG 74 lone 4 56 58 11 2.8-4.4 213/314=11 HG3 ARG 70 - H ARG 74 far 2 90 3 - 3.1-6.2 HG3 ARG 70 - H ARG 374 far 0 90 0 - 4.4-15.8 HB3 ARG 78 - H ARG 74 far 0 90 0 - 6.2-8.1 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.3-10.6 HB3 ARG 78 - H ARG 374 far 0 90 0 - 8.5-14.0 Violated in 11 structures by 0.24 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 2.9-4.6 1.8/997=96, 4.6=79, 4.0/290=59, 3.1/1001=51...(16) ?HB3 LEU 73 + H ARG 74 OK 83 91 100 91 2.8-4.4 752/290=39, 235/3.6=37, 1781/1001=32, 1920/5.0=31...(8) HB2 LEU 73 - H ARG 374 far 2 99 3 - 4.7-13.4 Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 2.8-4.4 1900/4.6=61, 2681/2704=59, 2649/3.6=59, 1906/290=55...(11) QD2 LEU 68 - H ARG 74 far 0 73 0 - 6.6-9.7 Violated in 1 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 2.9-4.6 5.0=89, 3.1/997=89, 106/290=69, 2.1/1002=51...(17) QD2 LEU 73 - H ARG 374 far 5 100 5 - 4.5-10.0 Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 3 out of 6 assignments used, quality = 0.95: QD1 LEU 73 + H ARG 74 OK 92 99 93 100 1.4-5.4 3.1/997=87, 5.0=84, 1928/290=75, 2.1/1001=74...(19) ?HB3 LEU 73 + H ARG 74 OK 25 39 100 64 2.8-4.4 755/290=21, 237/3.6=19, 1777/1001=17, 1915/5.4=12...(7) QD1 LEU 73 + H ARG 374 OK 23 99 45 51 4.0-8.3 1930/5.2=22, 1929=21, 2997/3026=11, 1922/2606=7 HB3 ARG 44 - H ARG 74 far 0 81 0 - 6.6-9.8 HB3 ARG 44 - H ARG 374 far 0 81 0 - 8.0-16.7 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 8 assignments used, quality = 0.98: ?HB3 LEU 73 + H ARG 74 OK 87 97 100 90 2.8-4.4 754/290=37, 236/3.6=31, 2636/2647=30, 2634/993=29...(7) HG LEU 73 + H ARG 74 OK 62 73 85 100 2.2-4.5 3.0/997=76, 2.1/1001=56, 5.4=45, 5.2/290=40...(14) QD1 LEU 84 + H ARG 74 OK 60 63 98 98 1.7-4.7 3026=37, 2996/314=33, 2680/2704=33, 2574/2608=32...(16) QD1 LEU 87 - H ARG 74 far 0 63 0 - 4.8-7.0 HG LEU 73 - H ARG 374 far 0 73 0 - 4.8-11.3 QD1 LEU 87 - H ARG 374 far 0 63 0 - 5.4-10.2 QD1 LEU 84 - H ARG 374 far 0 63 0 - 5.4-9.4 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 2 out of 9 assignments used, quality = 0.95: QG2 VAL 77 + H ARG 74 OK 90 100 98 92 2.3-4.6 1739=75, 1741/305=25, 1735/2706=24, 2694/5.9=18...(8) QG1 VAL 77 + H ARG 74 OK 52 96 68 81 3.9-5.8 2.1/1739=63, 6.8/292=21, 4196/1929=12, 2694/5.9=9...(7) ?HB3 LEU 73 - H ARG 74 lone 20 100 100 20 2.8-4.4 2681/2704=19 QG1 VAL 77 - H ARG 374 far 5 96 5 - 4.9-9.4 QD2 LEU 86 - H ARG 74 far 0 100 0 - 5.5-7.8 QG2 VAL 77 - H ARG 374 far 0 100 0 - 6.1-10.8 QD2 LEU 86 - H ARG 374 far 0 100 0 - 6.2-12.7 QG1 VAL 88 - H ARG 74 far 0 90 0 - 8.5-11.1 Violated in 1 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.38 A increased from 4.13 A): 1 out of 4 assignments used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 1.9-4.3 2737=83, 1.8/1011=79, 2748/3.0=74, 5.0/294=50...(11) HG2 GLU 76 - H GLU 376 far 0 97 0 - 5.1-10.5 HG2 GLU 85 - H GLU 376 far 0 95 0 - 7.6-17.7 HG2 GLU 85 - H GLU 76 far 0 95 0 - 9.6-12.6 Violated in 2 structures by 0.02 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.79 A increased from 4.03 A): 4 out of 8 assignments used, quality = 1.00: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.1-4.8 1737/294=84, 1741=74, 1738/306=60, 2.1/2770=49...(14) QG1 VAL 77 + H GLU 76 OK 90 100 90 100 3.1-5.1 4.0/294=76, 2.1/1741=59, 2770=58, 4.3/296=55...(14) QG1 VAL 77 + H GLU 376 OK 39 100 50 77 1.5-9.2 2770=23, ~1731=19, 2.1/1741=17, 4196/8.8=16...(11) QG2 VAL 77 + H GLU 376 OK 29 96 43 71 3.3-11.0 1731/3.4=29, 1741=22, 2.1/2770=20, 1736/2.9=13...(8) ?HB3 LEU 73 - H GLU 376 far 2 100 3 - 3.6-15.6 QD2 LEU 86 - H GLU 376 far 2 99 3 - 3.3-14.8 QD2 LEU 86 - H GLU 76 far 0 99 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.50 A increased from 5.08 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + H GLU 76 OK 99 99 100 100 4.2-5.7 3007/3.5=86, 2697/3.9=81, 3006/310=75, 2680/311=55...(8) ?HB3 LEU 73 - H GLU 376 far 5 96 5 - 3.6-15.6 QD1 LEU 84 - H GLU 376 far 2 99 3 - 5.8-9.8 QD1 LEU 87 - H GLU 376 far 2 99 3 - 5.8-12.6 ?HB3 LEU 73 - H GLU 76 far 2 96 3 - 5.9-8.7 QD1 LEU 87 - H GLU 76 far 0 99 0 - 7.4-9.8 Violated in 4 structures by 0.04 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 10 assignments used, quality = 0.00: HB3 ARG 78 + H GLU 376 far 11 87 13 - 4.6-14.5 HB3 LYS 80 + H GLU 76 far 5 96 5 - 3.1-8.5 HG3 ARG 70 + H GLU 76 far 4 87 5 - 4.1-7.8 ?HB3 LEU 73 + H GLU 376 far 2 61 3 - 3.6-15.6 HG3 ARG 70 + H GLU 376 far 0 87 0 - 5.4-14.1 HB3 ARG 78 + H GLU 76 far 0 87 0 - 6.1-7.5 HB2 ARG 44 + H GLU 376 far 0 99 0 - 8.2-20.8 HB3 LYS 80 + H GLU 376 far 0 96 0 - 9.2-14.1 HB2 ARG 44 + H GLU 76 far 0 99 0 - 9.4-15.2 Violated in 16 structures by 0.49 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 7 assignments used, quality = 0.95: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.0-2.7 3.1=100 QG PRO 75 + H GLU 76 OK 66 76 100 87 1.9-2.7 2.2/311=38, 2.2/310=37, 4.8=33, 6.1/305=12...(12) QB GLU 76 - H GLU 376 far 0 85 0 - 4.8-8.4 QB GLN 82 - H GLU 376 far 0 97 0 - 5.5-16.3 QG PRO 75 - H GLU 376 far 0 76 0 - 5.8-9.7 QB GLN 82 - H GLU 76 far 0 97 0 - 8.1-10.2 HB2 GLU 81 - H GLU 76 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.32 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.99: HG3 GLU 76 + H GLU 76 OK 99 100 100 100 1.5-4.4 2741=79, 1.8/1005=76, 2755/294=52, ~2748=49...(12) HG3 GLU 76 - H GLU 376 far 5 100 5 - 4.1-10.9 HG2 PRO 40 - H GLU 376 far 0 78 0 - 5.6-21.9 HG2 PRO 40 - H GLU 76 far 0 78 0 - 8.2-14.2 HG2 GLU 41 - H GLU 376 far 0 65 0 - 9.9-25.5 Violated in 2 structures by 0.03 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 4.12 A increased from 3.87 A): 2 out of 12 assignments used, quality = 0.88: HB3 ARG 74 + H GLU 76 OK 75 100 90 84 2.6-4.6 4.8/311=37, 4.8/310=35, 3.9/305=34, 5.9/2719=26 QE MET 83 + H GLU 76 OK 52 76 90 77 3.6-5.0 1643/3.5=44, 1636/1008=29, 1647/306=18, 1641/311=10...(9) QE MET 83 - H GLU 376 far 9 76 13 - 3.9-10.7 HG2 ARG 78 - H GLU 376 far 6 63 10 - 3.2-14.9 HB3 ARG 74 - H GLU 376 far 5 100 5 - 2.2-11.2 HG LEU 84 - H GLU 76 far 0 78 0 - 5.4-8.7 HG LEU 86 - H GLU 376 far 0 98 0 - 5.7-20.1 HG2 ARG 78 - H GLU 76 far 0 63 0 - 6.8-9.4 HG LEU 87 - H GLU 376 far 0 96 0 - 7.0-15.7 HB3 GLU 41 - H GLU 376 far 0 100 0 - 7.4-24.2 HG LEU 84 - H GLU 376 far 0 78 0 - 8.8-11.4 HG LEU 87 - H GLU 76 far 0 96 0 - 9.1-12.2 Violated in 3 structures by 0.01 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 + H GLU 76 far 7 100 8 - 2.5-7.4 QB ARG 66 + H GLU 76 far 0 97 0 - 8.5-12.3 HB2 LYS 80 + H GLU 376 far 0 100 0 - 9.0-13.2 QB ARG 66 + H GLU 376 far 0 97 0 - 9.6-14.0 Violated in 18 structures by 1.66 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 99 2.2-4.0 1.8/2755=63, 5.0=59, 2.5/1017=51, 5.0/294=46...(12) HG2 GLU 76 - H VAL 377 far 0 57 0 - 6.0-8.5 Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.92 A increased from 3.49 A): 1 out of 6 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.2-3.8 4.0=97, 2.1/1737=87, 2.1/2763=63, 2759/295=51...(14) HB VAL 77 - H VAL 377 far 2 98 3 - 4.4-11.4 HB2 MET 83 - H VAL 77 far 0 83 0 - 5.1-7.1 HB2 MET 83 - H VAL 377 far 0 83 0 - 6.3-12.2 HG3 GLU 81 - H VAL 77 far 0 83 0 - 9.3-12.5 HG3 GLU 81 - H VAL 377 far 0 83 0 - 9.7-17.6 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.92 A increased from 3.69 A): 2 out of 8 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 2.5-3.8 4.0=94, 3.1/294=69, 2.5/1015=59, 2.5/2755=48...(11) QG PRO 75 + H VAL 77 OK 29 98 35 84 3.7-4.8 4.8/294=43, 2.2/304=37, 3286=23, 7.5/1015=14...(7) QB GLU 76 - H VAL 377 poor 13 100 35 38 3.7-9.0 1731/1737=24, 2756=10, 3146/4.0=6, 5.6/2763=3 QG PRO 75 - H VAL 377 far 7 98 8 - 4.4-12.1 QB ARG 70 - H VAL 77 far 0 89 0 - 6.3-9.2 QB ARG 70 - H VAL 377 far 0 89 0 - 6.8-14.0 QB GLN 82 - H VAL 77 far 0 100 0 - 6.9-9.6 QB GLN 82 - H VAL 377 far 0 100 0 - 7.2-15.0 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.86 A increased from 3.63 A): 1 out of 13 assignments used, quality = 0.63: QE MET 83 + H VAL 77 OK 63 71 100 89 2.6-3.9 1730/1737=44, 1025/295=42, 1645/1019=40, 1643/6.4=15...(10) HG2 ARG 78 - H VAL 77 far 14 83 18 - 4.3-7.1 HG2 ARG 78 - H VAL 377 far 2 83 3 - 2.1-14.1 QD LYS 80 - H VAL 77 far 0 99 0 - 4.6-9.1 QE MET 83 - H VAL 377 far 0 71 0 - 4.7-9.0 QD LYS 80 - H VAL 377 far 0 99 0 - 4.8-14.8 HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.0-9.4 HG2 ARG 70 - H VAL 377 far 0 100 0 - 6.8-16.1 QB LEU 84 - H VAL 77 far 0 99 0 - 8.0-9.2 QB LEU 84 - H VAL 377 far 0 99 0 - 8.9-12.6 HB2 LEU 86 - H VAL 377 far 0 90 0 - 9.1-19.1 Violated in 3 structures by 0.02 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 1 out of 7 assignments used, quality = 0.25: HB3 ARG 78 + H VAL 77 OK 25 100 25 99 4.4-5.3 1026/295=69, 1729/1737=62, 1645/1018=46, 2776/4.0=45...(10) HB3 ARG 78 - H VAL 377 far 2 100 3 - 3.7-12.8 HG3 ARG 70 - H VAL 377 far 0 100 0 - 6.2-16.9 HG3 ARG 70 - H VAL 77 far 0 100 0 - 6.2-9.8 HB2 ARG 44 - H VAL 77 far 0 60 0 - 9.7-14.8 Violated in 20 structures by 0.77 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.88 A increased from 4.59 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 3.7-5.0 3.5/1026=81, 1.8/1021=69, 2835=68, 273/2.9=67...(14) HE2 LYS 80 - H ARG 78 far 9 93 10 - 3.9-8.6 HD2 ARG 78 - H ARG 378 far 0 100 0 - 5.9-14.6 HE2 LYS 80 - H ARG 378 far 0 93 0 - 6.6-16.5 Violated in 2 structures by 0.01 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.34 A increased from 4.74 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 3.9-5.2 1.8/1020=90, 3.5/1026=89, 2837=87, 3.0/2831=73...(13) HD3 ARG 78 - H ARG 378 far 2 100 3 - 5.8-15.7 HB3 TRP 72 - H ARG 78 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 0 out of 3 assignments used, quality = 0.00: HG2 MET 83 + H ARG 78 far 12 100 13 - 3.8-6.1 HG2 MET 83 + H ARG 378 far 0 100 0 - 6.5-14.8 HB2 CYS 69 + H ARG 78 far 0 100 0 - 9.2-12.4 Violated in 20 structures by 0.98 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 5.48 A increased from 4.62 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLU 76 + H ARG 78 OK 100 100 100 100 4.3-5.7 5.0/295=79, 2737/296=66, 3.9/300=64, 2779/4.3=50...(9) HG2 GLU 76 - H ARG 378 far 2 100 3 - 5.4-10.0 HG2 GLU 81 - H ARG 78 far 0 68 0 - 8.6-10.7 HG2 GLU 81 - H ARG 378 far 0 68 0 - 8.8-18.3 HG2 GLU 85 - H ARG 78 far 0 100 0 - 9.0-11.1 Violated in 4 structures by 0.03 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.36 A increased from 3.67 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 2.9-4.2 2759=99, 2.1/1738=85, 2774/295=71, 2.1/2764=66...(15) HB VAL 77 - H ARG 378 far 0 100 0 - 5.4-12.0 Violated in 0 structures by 0.00 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 14 assignments used, quality = 0.81: QE MET 83 + H ARG 78 OK 66 71 100 94 1.4-3.1 1018/295=42, 1645/1026=34, 1730/1738=28, 1647=25...(17) HG2 ARG 78 + H ARG 78 OK 43 83 55 95 3.1-5.3 2.9/1026=49, 4.9=29, 1.8/2831=28, 3.0/1020=28...(12) QD LYS 80 - H ARG 378 far 0 99 0 - 4.2-15.5 QD LYS 80 - H ARG 78 far 0 99 0 - 4.2-8.7 HG2 ARG 78 - H ARG 378 far 0 83 0 - 4.6-15.7 QE MET 83 - H ARG 378 far 0 71 0 - 5.9-10.3 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.0-10.2 HG2 ARG 70 - H ARG 378 far 0 100 0 - 7.1-17.5 QB LEU 84 - H ARG 78 far 0 99 0 - 7.9-9.0 QB LEU 84 - H ARG 378 far 0 99 0 - 8.7-13.3 HB2 LEU 86 - H ARG 378 far 0 90 0 - 9.1-19.3 HB2 LEU 86 - H ARG 78 far 0 90 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 99 2.8-3.4 4.1=63, 1019/295=45, 1729/1738=43, 2.9/2831=31...(14) HB3 LYS 80 - H ARG 78 far 0 68 0 - 5.0-7.9 HG3 ARG 70 - H ARG 378 far 0 100 0 - 6.3-18.2 HB3 LYS 80 - H ARG 378 far 0 68 0 - 6.4-15.8 HB3 ARG 78 - H ARG 378 far 0 100 0 - 6.5-14.3 HG3 ARG 70 - H ARG 78 far 0 100 0 - 7.5-10.3 Violated in 1 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 99 100 100 100 1.7-2.7 1738=84, 1737/295=57, 2.1/1024=41, 1729/1026=41...(18) QG1 VAL 77 + H ARG 78 OK 66 96 70 99 2.7-4.2 2.1/1738=58, 4.3=47, 672/3.6=46, 4.0/295=42...(16) QG1 VAL 77 - H ARG 378 far 0 96 0 - 4.1-9.0 QG2 VAL 77 - H ARG 378 far 0 100 0 - 5.2-10.0 QD2 LEU 86 - H ARG 78 far 0 100 0 - 6.5-8.8 QD2 LEU 86 - H ARG 378 far 0 100 0 - 6.5-13.5 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.6-2.8 1737=88, 2.1/2774=40, 1738/295=38, 2.1/2763=37...(19) QG1 VAL 77 + H VAL 77 OK 81 96 88 97 1.8-3.4 2.1/1737=58, 672/2.9=45, 4.0=41, 2.1/2774=40...(11) QG1 VAL 77 - H VAL 377 far 2 96 3 - 3.5-7.8 QG2 VAL 77 - H VAL 377 far 0 100 0 - 4.0-9.4 QD2 LEU 86 - H VAL 377 far 0 100 0 - 6.2-13.4 QD2 LEU 86 - H VAL 77 far 0 100 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.93 A increased from 4.64 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 1.7-4.9 3.5/1035=80, 1.8/1030=75, 3.0/2830=71, 2839=69...(11) HE2 LYS 80 + H SER 79 OK 40 93 45 96 4.5-7.8 2877/3.0=47, 1039/4.6=46, 285/6.2=33, ~2876=30...(8) HE2 LYS 80 - H SER 379 far 2 93 3 - 4.7-18.9 HD2 ARG 78 - H SER 379 far 0 100 0 - 6.8-18.5 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.13 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 2.8-4.9 3.5/1035=84, 3.0/2830=75, 2838=74, 1.8/2839=69...(11) HD3 ARG 78 - H SER 379 far 0 96 0 - 7.5-19.6 QB PRO 40 - H SER 79 far 0 73 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 4.60 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.51: QG GLN 82 + H SER 79 OK 51 63 98 84 3.3-4.7 2934=63, 4.3/320=45, 8.0/1034=12, 1354/3.7=10 QG GLN 82 - H SER 379 far 0 63 0 - 9.2-19.3 Violated in 2 structures by 0.01 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 76 + H SER 379 far 1 57 3 - 3.4-13.5 HG2 GLU 76 + H SER 79 far 0 57 0 - 8.0-9.7 Violated in 19 structures by 4.53 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 + H SER 379 far 0 81 0 - 4.5-17.4 HB2 LYS 80 + H SER 79 far 0 81 0 - 6.0-7.4 QB ARG 66 + H SER 79 far 0 98 0 - 9.6-14.7 Violated in 20 structures by 2.30 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 13 assignments used, quality = 0.95: QE MET 83 + H SER 79 OK 90 97 98 96 1.8-4.0 1645/1035=44, 1648/349=26, 1650/4.6=24, 272/3.6=21...(16) HG2 ARG 78 + H SER 79 OK 51 99 53 97 2.9-4.5 2.9/1035=58, 2830=51, 3.8/328=47, 3.0/1030=33...(10) QD LYS 80 - H SER 379 far 6 81 8 - 3.5-17.5 QD LYS 80 - H SER 79 far 0 81 0 - 4.7-7.4 QB LEU 84 - H SER 79 far 0 99 0 - 6.9-8.5 HG2 ARG 78 - H SER 379 far 0 99 0 - 7.3-19.6 QE MET 83 - H SER 379 far 0 97 0 - 7.4-12.7 HG2 ARG 70 - H SER 379 far 0 87 0 - 7.8-19.7 HG2 ARG 70 - H SER 79 far 0 87 0 - 8.0-12.5 QB LEU 84 - H SER 379 far 0 99 0 - 8.4-14.7 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.6-11.9 HB2 LEU 86 - H SER 379 far 0 100 0 - 8.8-20.9 Violated in 1 structures by 0.00 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 7 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 1.5-2.8 3.0/328=58, 4.6=47, 2.9/2830=39, 4.1/321=34...(10) HB3 LYS 80 - H SER 379 far 0 96 0 - 5.0-18.4 HB3 LYS 80 - H SER 79 far 0 96 0 - 5.7-7.6 HG3 ARG 70 - H SER 379 far 0 87 0 - 7.3-20.3 HB3 ARG 78 - H SER 379 far 0 87 0 - 8.9-17.8 HG3 ARG 70 - H SER 79 far 0 87 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 1 out of 7 assignments used, quality = 0.91: QG2 VAL 77 + H SER 79 OK 91 96 95 100 3.3-4.9 1729/1035=73, 2766=67, 1738/4.6=63, 5.7/328=49...(13) QG1 VAL 77 - H SER 79 far 7 100 8 - 4.2-7.0 QG1 VAL 77 - H SER 379 far 2 100 3 - 4.9-11.0 QD2 LEU 86 - H SER 79 far 0 99 0 - 6.2-7.6 QG2 VAL 77 - H SER 379 far 0 96 0 - 7.0-12.1 QD2 LEU 86 - H SER 379 far 0 99 0 - 7.2-14.4 Violated in 0 structures by 0.00 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 2.0-4.1 1.8/1039=83, 2895=64, 731/2.9=64, 2864/4.0=60...(13) HE3 LYS 80 - H LYS 380 far 0 99 0 - 7.2-18.6 Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.7-3.3 1.8/1037=75, 2893=60, 285/2.9=58, 3.6/1041=56...(16) HD2 ARG 78 - H LYS 380 far 2 87 3 - 3.3-19.1 HD2 ARG 78 - H LYS 80 far 0 87 0 - 5.5-8.9 HE2 LYS 80 - H LYS 380 far 0 100 0 - 8.8-18.7 HD2 ARG 66 - H LYS 80 far 0 99 0 - 9.0-15.8 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 14 assignments used, quality = 0.98: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.5-4.2 2.5/1039=60, 5.1=59, 2.5/1041=58, 2.5/1037=57...(12) QE MET 83 + H LYS 80 OK 76 87 90 97 2.7-4.6 1639/2.9=62, 1650=42, 1649/334=38, 1034/4.6=31...(12) HG2 ARG 78 - H LYS 380 far 5 95 5 - 4.4-18.9 QE MET 83 - H LYS 380 far 0 87 0 - 5.2-12.7 HG2 ARG 70 - H LYS 80 far 0 97 0 - 5.4-10.3 QB LEU 84 - H LYS 80 far 0 100 0 - 5.5-7.0 HB2 LEU 86 - H LYS 380 far 0 98 0 - 6.0-20.1 QD LYS 80 - H LYS 380 far 0 93 0 - 6.3-14.9 HG2 ARG 78 - H LYS 80 far 0 95 0 - 7.1-8.5 HG2 ARG 70 - H LYS 380 far 0 97 0 - 8.6-17.2 HB2 LEU 86 - H LYS 80 far 0 98 0 - 8.8-12.2 QB LEU 84 - H LYS 380 far 0 100 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 2.0-4.7 5.1=82, 3.6/1039=61, 3.6/1037=58, 1047/334=57...(9) HG3 LYS 80 - H LYS 380 far 0 100 0 - 6.5-16.5 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 8 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.1-3.6 4.0=100 HB3 ARG 78 - H LYS 380 far 0 87 0 - 5.1-17.4 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.2-6.5 HG3 ARG 70 - H LYS 80 far 0 87 0 - 5.4-11.3 HG3 ARG 70 - H LYS 380 far 0 87 0 - 7.2-17.4 HB3 LYS 80 - H LYS 380 far 0 96 0 - 7.9-17.9 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.4-3.6 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 7.1-12.8 HB2 LYS 80 - H LYS 380 far 0 99 0 - 8.2-16.9 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 8 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 1.8-4.9 2.5/2896=75, 3.6/1047=72, 4.8/1048=64, 2894=63...(11) HD2 ARG 78 - H GLU 381 far 2 100 3 - 4.9-20.2 HD3 ARG 66 - H GLU 81 far 2 78 3 - 5.5-16.0 HD2 ARG 66 - H GLU 81 far 0 60 0 - 6.6-14.7 HD2 ARG 78 - H GLU 81 far 0 100 0 - 7.4-11.2 HD3 ARG 66 - H GLU 381 far 0 78 0 - 9.3-17.3 HE2 LYS 80 - H GLU 381 far 0 81 0 - 9.7-19.9 HD2 ARG 66 - H GLU 381 far 0 60 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.40 A increased from 4.55 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 81 OK 100 100 100 100 4.4-5.7 1636/1649=82, 2861/3.6=79, 1074/350=64, 2849/1048=63...(9) QD1 LEU 87 - H GLU 381 far 0 100 0 - 6.1-11.9 QD1 LEU 87 - H GLU 81 far 0 100 0 - 6.9-8.1 QD1 LEU 84 - H GLU 381 far 0 100 0 - 7.1-11.1 QD2 LEU 89 - H GLU 81 far 0 100 0 - 9.8-13.4 Violated in 3 structures by 0.03 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.1-4.3 3.0/1048=74, 3.0/1049=71, 2.5/2896=57, 5.4=54...(13) HG3 LYS 80 - H GLU 381 far 0 99 0 - 7.7-16.7 Violated in 2 structures by 0.03 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 99 1.8-3.6 1.8/1049=70, 4.7=52, 3.0/1047=46, 4.0/334=40...(14) HB3 ARG 78 - H GLU 381 far 0 87 0 - 5.5-17.8 HG3 ARG 70 - H GLU 81 far 0 87 0 - 5.9-12.0 HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.7-8.6 HG3 ARG 70 - H GLU 381 far 0 87 0 - 7.8-16.5 HB3 LYS 80 - H GLU 381 far 0 96 0 - 8.6-17.8 HB3 LEU 68 - H GLU 381 far 0 100 0 - 9.4-21.4 Violated in 1 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.89 A increased from 3.11 A): 1 out of 3 assignments used, quality = 0.83: HB2 LYS 80 + H GLU 81 OK 83 83 100 100 3.1-4.3 1.8/1048=79, 4.7=59, 3.0/1047=50, 4.0/334=43...(15) HB2 ARG 74 - H GLU 81 far 0 63 0 - 4.7-11.6 HB2 LYS 80 - H GLU 381 far 0 83 0 - 9.5-16.9 Violated in 4 structures by 0.04 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.65 A increased from 3.08 A): 2 out of 10 assignments used, quality = 0.91: HB2 GLU 81 + H GLU 81 OK 87 87 100 100 2.7-3.6 4.0=79, 1.8/2920=69, 2.9/1051=57, 2.9/2912=48...(13) QB GLN 82 + H GLU 81 OK 33 100 35 95 3.6-5.1 3.4/335=53, 4.0/350=31, 6.0=22, 6.2/2921=19...(14) QB GLN 82 - H GLU 381 far 2 100 3 - 4.1-18.0 QB ARG 70 - H GLU 81 far 0 89 0 - 4.5-10.7 QG PRO 75 - H GLU 81 far 0 98 0 - 5.5-8.5 QB ARG 70 - H GLU 381 far 0 89 0 - 6.2-14.2 QB GLU 76 - H GLU 81 far 0 100 0 - 7.1-11.6 QB GLU 76 - H GLU 381 far 0 100 0 - 7.4-13.9 HB2 GLU 81 - H GLU 381 far 0 87 0 - 8.3-19.1 QG PRO 75 - H GLU 381 far 0 98 0 - 8.5-14.5 Violated in 0 structures by 0.00 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.82: HG3 GLU 81 + H GLU 81 OK 82 83 100 99 1.8-3.9 1.8/2912=59, 2.9/2921=54, 2.9/2920=53, 2913=49...(14) HB2 MET 83 - H GLU 81 far 0 83 0 - 5.2-7.5 HB VAL 77 - H GLU 381 far 0 98 0 - 5.5-19.0 HB2 MET 83 - H GLU 381 far 0 83 0 - 6.0-15.5 HB VAL 77 - H GLU 81 far 0 98 0 - 9.0-12.4 HG3 GLU 81 - H GLU 381 far 0 83 0 - 9.1-20.3 Violated in 4 structures by 0.05 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 98 99 100 100 1.9-3.2 1.8/1051=75, 2912=69, 2.9/2921=55, 2.9/2920=55...(13) QG GLN 82 + H GLU 81 OK 35 83 48 90 2.8-5.9 4.4/335=40, 4.3/350=29, 2.1/1050=19, 3.3/346=15...(13) QG GLN 82 - H GLU 381 far 0 83 0 - 4.8-18.6 HG3 GLN 71 - H GLU 381 far 0 73 0 - 6.4-21.4 HG2 GLU 81 - H GLU 381 far 0 99 0 - 9.6-21.1 Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 2.9-3.5 3.6=100 HA GLU 81 - H GLN 382 far 0 96 0 - 6.7-17.4 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.50 A increased from 5.09 A): 1 out of 4 assignments used, quality = 0.93: HE2 LYS 80 + H GLN 82 OK 93 95 100 98 3.9-5.9 2894/335=60, 4.8/1060=58, 3.6/1061=46, 285/6.4=40...(8) HE2 LYS 80 - H GLN 382 far 0 95 0 - 7.3-19.8 HD2 ARG 66 - H GLN 82 far 0 100 0 - 7.8-14.6 HD2 ARG 66 - H GLN 382 far 0 100 0 - 9.3-17.0 Violated in 3 structures by 0.04 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; 3.62 A increased from 3.22 A): 1 out of 5 assignments used, quality = 0.74: QG GLN 82 + H GLN 82 OK 74 81 100 92 1.8-3.7 4.4=55, 4.3/347=40, 305/3.0=38, 7.1/1062=13...(11) QB GLU 90 - H GLN 382 far 0 100 0 - 7.1-17.6 QG GLN 82 - H GLN 382 far 0 81 0 - 7.1-19.1 HG3 GLN 71 - H GLN 382 far 0 89 0 - 7.9-20.3 QB GLU 90 - H GLN 82 far 0 100 0 - 8.8-11.6 Violated in 2 structures by 0.00 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 4.26 A increased from 3.41 A): 1 out of 5 assignments used, quality = 0.27: HG2 GLU 85 + H GLN 82 OK 27 85 100 32 3.5-4.4 3040=18, ~362=16 HG2 GLU 85 - H GLN 382 far 0 85 0 - 7.9-19.4 HG2 GLU 67 - H GLN 382 far 0 100 0 - 8.0-22.0 HG2 GLU 76 - H GLN 382 far 0 90 0 - 8.2-15.8 HG2 GLU 76 - H GLN 82 far 0 90 0 - 9.6-12.8 Violated in 2 structures by 0.03 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 4.09 A increased from 3.85 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 1.9-4.2 2914=92, 2.9/1062=56, 1.8/2911=53, 2913/335=49...(11) HB2 MET 83 + H GLN 82 OK 37 99 40 94 3.9-5.6 3.8/347=59, 2.9/2982=35, 1.8/1061=30, 6.7/1056=22...(9) HG3 GLU 67 - H GLN 382 far 0 65 0 - 6.3-21.8 HG3 GLU 81 - H GLN 382 far 0 99 0 - 6.6-19.8 HB2 MET 83 - H GLN 382 far 0 99 0 - 8.1-14.9 Violated in 0 structures by 0.00 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 2 assignments used, quality = 0.00: HB2 ARG 74 + H GLN 82 far 0 92 0 - 4.2-11.1 HB3 PRO 112 + H GLN 82 far 0 100 0 - 9.7-15.2 Violated in 20 structures by 6.08 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 5.01 A increased from 4.22 A): 1 out of 7 assignments used, quality = 0.93: HB3 LYS 80 + H GLN 82 OK 93 96 98 99 3.8-5.3 1048/335=78, 3.0/2905=46, 3.0/1061=45, 4.8/1054=44...(10) HB3 ARG 78 - H GLN 82 far 2 87 3 - 5.3-7.4 HB3 LYS 80 - H GLN 382 far 0 96 0 - 5.9-18.5 HG3 ARG 70 - H GLN 82 far 0 87 0 - 7.3-12.2 HG3 ARG 70 - H GLN 382 far 0 87 0 - 7.8-18.0 HB3 ARG 78 - H GLN 382 far 0 87 0 - 8.1-18.6 Violated in 2 structures by 0.02 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.69: HG2 LYS 80 + H GLN 82 OK 50 71 75 94 3.6-6.5 3.0/1060=50, 5.4/339=41, 3.6/1054=39, 3.7/2905=30...(10) HB3 MET 83 + H GLN 82 OK 38 89 45 95 3.6-6.0 3.8/347=65, 2.9/2982=39, 6.7/1056=26, 6.9=25...(9) HG2 LYS 80 - H GLN 382 far 0 71 0 - 5.3-16.7 HB3 MET 83 - H GLN 382 far 0 89 0 - 6.7-16.5 Violated in 2 structures by 0.04 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.37 A increased from 3.50 A): 1 out of 8 assignments used, quality = 0.60: HB3 GLU 81 + H GLN 82 OK 60 60 100 100 3.2-4.3 4.6=85, 2.9/2914=67, 4.0/339=61, 2.9/2911=47...(11) QB ARG 70 - H GLN 82 far 0 97 0 - 5.0-10.5 QB GLU 76 - H GLN 382 far 0 78 0 - 5.8-15.1 QG PRO 75 - H GLN 82 far 0 87 0 - 6.8-8.8 QG PRO 75 - H GLN 382 far 0 87 0 - 6.9-15.9 QB ARG 70 - H GLN 382 far 0 97 0 - 7.0-15.4 HB3 GLU 81 - H GLN 382 far 0 60 0 - 7.3-19.8 QB GLU 76 - H GLN 82 far 0 78 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.0 3.5=100 HB3 LEU 62 - HE21 GLN 391 far 12 78 15 - 3.6-15.7 HG3 GLN 91 - HE21 GLN 391 poor 10 95 23 45 3.8-13.8 3224=11, ~3226=8, 1.8/3227=8, 1161/1.7=8...(10) QG2 THR 56 - HE21 GLN 391 far 2 98 3 - 5.3-16.7 HB3 LEU 62 - HE21 GLN 91 far 2 78 3 - 5.0-12.5 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 6.9-12.8 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 1 out of 11 assignments used, quality = 0.59: QB ALA 95 + HE21 GLN 91 OK 59 99 63 96 2.3-6.2 1720=65, 1719/1.7=52, ~446=36, 2.1/416=36...(8) QG ARG 48 - HE21 GLN 91 poor 20 100 20 - 3.6-7.2 QG ARG 66 - HE21 GLN 391 far 11 63 18 - 1.4-17.4 QB ALA 95 - HE21 GLN 391 lone 1 99 28 5 3.5-10.3 1719/1.7=4 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 7.3-13.3 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.2-12.4 QG ARG 48 - HE21 GLN 391 far 0 100 0 - 8.3-16.9 QB ALA 43 - HE21 GLN 391 far 0 97 0 - 9.8-17.6 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.8-12.9 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 9.9-13.6 Violated in 7 structures by 0.21 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 HG2 GLN 91 - HE21 GLN 391 poor 20 99 20 - 4.2-13.9 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 5.5-11.9 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 5.8-14.7 HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 5.8-17.6 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 7.5-14.7 HG LEU 87 - HE21 GLN 391 far 0 78 0 - 7.5-14.2 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: QD ARG 74 - H MET 83 poor 15 92 23 74 2.1-10.4 7.7/1076=29, 7.7/1072=28, 7.7/1073=27, 1641/1648=21 HA LEU 73 - H MET 83 far 2 71 3 - 5.8-8.1 HD2 ARG 70 - H MET 83 far 0 87 0 - 6.2-11.8 HD2 ARG 70 - H MET 383 far 0 87 0 - 6.9-19.3 Violated in 17 structures by 1.34 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 0 out of 8 assignments used, quality = 0.00: HE2 LYS 80 + H MET 83 far 7 93 8 - 5.2-7.0 HD2 ARG 78 + H MET 83 far 0 100 0 - 5.9-8.9 HE2 LYS 80 + H MET 383 far 0 93 0 - 6.1-18.1 HD3 ARG 66 + H MET 383 far 0 60 0 - 7.4-19.2 HD2 ARG 78 + H MET 383 far 0 100 0 - 7.7-18.5 HD3 ARG 66 + H MET 83 far 0 60 0 - 8.1-14.7 HD2 ARG 66 + H MET 83 far 0 78 0 - 8.1-13.9 HD2 ARG 66 + H MET 383 far 0 78 0 - 8.8-17.5 Violated in 19 structures by 0.70 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 4.02 A increased from 3.39 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + H MET 83 OK 100 100 100 100 1.4-4.2 2984=94, 1.8/2981=58, 3.3/1648=51, ~2971=43...(13) HG2 MET 83 - H MET 383 far 0 100 0 - 6.0-16.4 HB2 CYS 69 - H MET 83 far 0 100 0 - 6.8-10.0 HD3 ARG 44 - H MET 83 far 0 96 0 - 9.1-13.2 Violated in 3 structures by 0.04 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 5.4-11.1 HB VAL 77 + H MET 383 far 0 100 0 - 8.1-15.5 Violated in 20 structures by 6.24 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.93 A increased from 3.31 A): 2 out of 14 assignments used, quality = 0.92: QE MET 83 + H MET 83 OK 87 87 100 100 1.9-4.1 1648=75, 3.3/1068=53, 1636/1074=47, 1640/3.0=47...(17) QB LEU 84 + H MET 83 OK 37 100 38 99 4.1-5.0 3.1/348=68, 2.3/1074=61, 3014=45, 3012/356=38...(13) QD LYS 80 - H MET 383 far 5 93 5 - 3.7-16.1 QD LYS 80 - H MET 83 far 0 93 0 - 4.6-7.2 QB LEU 84 - H MET 383 far 0 100 0 - 5.2-12.5 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.4-7.7 HB2 LEU 86 - H MET 383 far 0 98 0 - 5.4-18.4 HG2 ARG 78 - H MET 83 far 0 95 0 - 6.4-8.6 HG2 ARG 70 - H MET 83 far 0 97 0 - 6.6-10.2 HG2 ARG 70 - H MET 383 far 0 97 0 - 7.9-17.7 QE MET 83 - H MET 383 far 0 87 0 - 8.0-12.3 HG2 ARG 78 - H MET 383 far 0 95 0 - 8.7-19.5 HG LEU 89 - H MET 83 far 0 73 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 5.29 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.91: QD2 LEU 73 + H MET 83 OK 91 93 98 100 3.3-5.2 1784/3.0=81, 2.1/1073=74, 3.1/1076=74, 2964/3.8=68...(16) QD2 LEU 73 - H MET 383 far 0 93 0 - 6.8-9.6 Violated in 0 structures by 0.00 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.50 A increased from 5.16 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 73 + H MET 83 OK 94 99 95 100 4.3-6.1 2.1/1072=83, 3.1/1076=78, 2997/1074=71, 1924/3.0=70...(17) ?HB3 LEU 73 - H MET 83 far 4 39 10 - 5.1-7.8 QD1 LEU 73 - H MET 383 far 0 99 0 - 6.1-9.2 HB3 ARG 44 - H MET 83 far 0 81 0 - 9.8-13.9 Violated in 13 structures by 0.21 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 2.6-4.2 3025/348=71, 3004/3.8=62, 1636/1648=61, 2.3/3014=48...(14) QD1 LEU 87 - H MET 83 far 5 99 5 - 4.5-6.6 QD1 LEU 84 - H MET 383 far 0 99 0 - 5.9-10.6 QD1 LEU 87 - H MET 383 far 0 99 0 - 6.2-10.6 QD2 LEU 89 - H MET 83 far 0 100 0 - 9.6-12.0 Violated in 1 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + H MET 83 far 7 100 8 - 5.1-7.8 QD2 LEU 68 + H MET 383 far 0 97 0 - 8.1-18.7 Violated in 20 structures by 1.92 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.30: HB2 LEU 73 + H MET 83 OK 30 93 33 98 4.2-7.5 3.1/1072=59, 3.1/1073=56, ~2973=40, ~1784=39...(9) ?HB3 LEU 73 - H MET 83 far 7 91 8 - 5.1-7.8 HB2 LEU 73 - H MET 383 far 0 93 0 - 9.4-13.6 Violated in 18 structures by 1.06 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 78 + H MET 83 far 5 97 5 - 4.4-6.0 HG3 ARG 70 + H MET 383 far 0 97 0 - 6.5-18.2 HG3 ARG 70 + H MET 83 far 0 97 0 - 7.9-11.2 HB3 ARG 78 + H MET 383 far 0 97 0 - 8.8-17.6 Violated in 20 structures by 1.28 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.91: HB2 MET 83 + H LEU 84 OK 91 95 98 98 1.9-3.9 4.3=51, 1.8/2985=48, 3004/3025=47, 3.8/348=43...(15) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.5-7.4 HB VAL 77 - H LEU 84 far 0 90 0 - 5.8-11.3 HB2 MET 83 - H LEU 384 far 0 95 0 - 6.9-13.3 HB VAL 77 - H LEU 384 far 0 90 0 - 7.5-15.7 HG3 GLU 81 - H LEU 384 far 0 95 0 - 7.5-16.7 Violated in 2 structures by 0.05 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.93 A increased from 2.76 A): 2 out of 14 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 98 99 100 99 2.3-2.9 3.1=85, 2.3/3025=48, 1087/355=35, 2.5/3022=34...(15) QE MET 83 + H LEU 84 OK 29 97 33 91 2.7-5.0 1636/3025=39, 2977/1078=28, 1648/353=26, 1647=24...(11) HB2 LEU 86 - H LEU 384 far 0 100 0 - 3.8-17.0 QD LYS 80 - H LEU 384 far 0 81 0 - 4.8-14.7 QB LEU 84 - H LEU 384 far 0 99 0 - 5.0-10.8 HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.0-7.2 QD LYS 80 - H LEU 84 far 0 81 0 - 5.0-7.6 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.2-8.9 HG2 ARG 70 - H LEU 384 far 0 87 0 - 6.8-15.3 QE MET 83 - H LEU 384 far 0 97 0 - 7.4-11.9 HG2 ARG 78 - H LEU 84 far 0 99 0 - 8.1-9.6 HG2 ARG 78 - H LEU 384 far 0 99 0 - 8.8-19.3 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.4-2.7 3025=99, 2.3/1079=55, 2.1/3022=49, 3004/1078=45...(17) QD1 LEU 87 + H LEU 84 OK 43 100 45 96 3.1-4.7 3123/3.0=52, 3097=32, 3117/3.1=25, 3115/1081=23...(16) QD1 LEU 87 - H LEU 384 far 0 100 0 - 4.6-9.0 QD1 LEU 84 - H LEU 384 far 0 100 0 - 5.7-9.2 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.1-10.6 QD2 LEU 89 - H LEU 84 far 0 100 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 3.0-5.3 1923/3.0=75, 2997/3025=73, 2.1/1082=70, 3115/3097=65...(24) ?HB3 LEU 73 - H LEU 84 poor 19 39 50 - 4.1-6.7 QD1 LEU 73 - H LEU 384 poor 19 99 25 76 4.1-8.5 2993/3022=29, 2997/3025=21, 2939/3.4=18, ~2938=14...(10) QD2 LEU 62 - H LEU 84 far 0 96 0 - 8.4-11.5 HB3 ARG 44 - H LEU 84 far 0 81 0 - 8.4-11.9 QD2 LEU 62 - H LEU 384 far 0 96 0 - 8.7-12.5 Violated in 1 structures by 0.03 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 1.7-4.1 2973/3.6=77, 3067/3025=75, 2.1/1081=71, 1072/348=65...(24) QD2 LEU 73 - H LEU 384 far 15 99 15 - 5.0-8.8 Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 6 assignments used, quality = 0.00: HB2 MET 83 + H GLU 85 far 0 65 0 - 4.4-6.1 HG3 GLU 81 + H GLU 85 far 0 65 0 - 5.1-7.2 HB2 MET 83 + H GLU 385 far 0 65 0 - 7.8-14.4 HG3 GLU 81 + H GLU 385 far 0 65 0 - 8.2-17.8 HB VAL 77 + H GLU 85 far 0 100 0 - 8.6-14.2 HB VAL 77 + H GLU 385 far 0 100 0 - 8.9-17.8 Violated in 20 structures by 1.97 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 + H GLU 85 far 0 95 0 - 4.4-8.5 HB2 LEU 87 + H GLU 85 far 0 98 0 - 4.5-7.0 HB2 LEU 87 + H GLU 385 far 0 98 0 - 6.1-13.3 HB VAL 88 + H GLU 385 far 0 95 0 - 9.0-12.2 Violated in 20 structures by 2.47 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.70: HG2 GLU 85 + H GLU 85 OK 70 78 100 89 1.5-2.6 1.8/3037=40, 326/3.0=30, 3040=26, ~1389=23...(12) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.7-7.2 HG2 GLU 85 - H GLU 385 far 0 78 0 - 7.0-17.5 HG2 GLU 81 - H GLU 385 far 0 100 0 - 9.3-18.7 Violated in 0 structures by 0.00 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 12 assignments used, quality = 0.00: HB2 GLU 81 + H GLU 85 far 0 97 0 - 4.2-6.9 QB GLN 82 + H GLU 85 far 0 100 0 - 5.1-5.7 QB ARG 70 + H GLU 85 far 0 73 0 - 5.7-8.9 QB ARG 70 + H GLU 385 far 0 73 0 - 6.1-13.6 HB2 GLU 81 + H GLU 385 far 0 97 0 - 6.4-16.3 QG PRO 75 + H GLU 385 far 0 90 0 - 6.6-15.4 QG PRO 75 + H GLU 85 far 0 90 0 - 6.7-10.3 QB GLU 76 + H GLU 385 far 0 96 0 - 7.4-15.3 QB GLN 82 + H GLU 385 far 0 100 0 - 7.5-17.8 HB2 GLU 113 + H GLU 85 far 0 93 0 - 8.8-12.9 HB2 GLU 113 + H GLU 385 far 0 93 0 - 9.0-19.6 QB GLU 76 + H GLU 85 far 0 96 0 - 9.8-12.4 Violated in 20 structures by 1.35 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 15 assignments used, quality = 0.89: QB LEU 84 + H GLU 85 OK 89 93 100 96 1.8-2.9 3012=58, 3.1/355=45, 2.3/3024=36, 2.5/3021=26...(12) HB2 LEU 86 - H GLU 385 lone 2 100 38 7 2.1-17.2 1.8/1088=5, 3.1/1090=2 HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.7-6.6 QE MET 83 - H GLU 85 far 0 100 0 - 4.8-6.9 QD LYS 80 - H GLU 85 far 0 63 0 - 5.0-9.0 QD LYS 80 - H GLU 385 far 0 63 0 - 5.5-15.3 QB LEU 84 - H GLU 385 far 0 93 0 - 5.7-11.3 HB3 ARG 74 - H GLU 85 far 0 63 0 - 7.0-12.0 HG2 ARG 70 - H GLU 85 far 0 71 0 - 8.0-10.5 QE MET 83 - H GLU 385 far 0 100 0 - 8.1-13.2 HG2 ARG 70 - H GLU 385 far 0 71 0 - 8.4-16.6 HB2 LEU 62 - H GLU 85 far 0 89 0 - 9.5-14.1 HG2 ARG 78 - H GLU 85 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 3 out of 9 assignments used, quality = 0.86: HB3 LEU 86 + H GLU 85 OK 67 96 70 100 4.0-6.4 1096/360=90, 3.1/1090=81, 1108/357=63, 7.1=46...(10) HB3 LEU 89 + H GLU 85 OK 36 99 45 81 4.3-7.5 1886/6.1=48, 6.4/1089=42, ~325=21, 8.3/1091=13 HB3 LEU 86 + H GLU 385 OK 33 96 48 72 1.5-17.0 2999/3012=67, 3064/3021=9, 3.1/1090=4, 1.8/1087=3 ?HB3 LEU 73 - H GLU 85 far 2 85 3 - 6.1-8.9 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.1-11.6 HB3 LEU 62 - H GLU 85 far 0 96 0 - 7.9-13.4 HB3 LEU 89 - H GLU 385 far 0 99 0 - 8.3-16.1 HB3 LEU 62 - H GLU 385 far 0 96 0 - 9.7-15.6 Violated in 2 structures by 0.05 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 5.20 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.90: QG2 VAL 88 + H GLU 85 OK 90 100 90 99 3.2-5.1 3151/3.0=86, ~3032=62, ~3033=50, 6.6/357=36...(10) QG2 VAL 88 - H GLU 385 far 0 100 0 - 6.4-9.3 Violated in 7 structures by 0.18 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 1 out of 10 assignments used, quality = 0.99: QD2 LEU 86 + H GLU 85 OK 99 100 100 99 2.3-4.3 3077/360=69, 1105/357=42, 3049/1091=32, 3030/3037=30...(13) QD2 LEU 86 - H GLU 385 poor 5 100 23 24 3.3-11.9 2998/3012=12, 3.1/1088=11, 3.1/1087=2 QG1 VAL 88 - H GLU 85 far 5 90 5 - 4.9-7.0 QG2 VAL 77 - H GLU 85 far 0 100 0 - 6.1-10.0 QG1 VAL 88 - H GLU 385 far 0 90 0 - 7.4-10.5 QG1 VAL 77 - H GLU 385 far 0 96 0 - 7.8-13.2 QG2 VAL 77 - H GLU 385 far 0 100 0 - 7.9-13.9 QG1 VAL 77 - H GLU 85 far 0 96 0 - 8.0-11.2 Violated in 3 structures by 0.03 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.42 A increased from 3.93 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.5-4.3 3024=97, 2.3/1087=91, 3025/355=76, 2.1/3021=61...(17) QD1 LEU 87 + H GLU 85 OK 87 100 88 99 2.8-4.2 3123/3.6=72, 3049/1090=66, 3097/355=43, 4.7/357=38...(16) QD1 LEU 87 - H GLU 385 far 10 100 10 - 4.2-9.1 QD2 LEU 89 - H GLU 85 far 0 100 0 - 6.4-8.7 QD1 LEU 84 - H GLU 385 far 0 100 0 - 6.9-10.2 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.1-9.9 QD2 LEU 89 - H GLU 385 far 0 100 0 - 8.2-14.9 QD1 LEU 65 - H GLU 385 far 0 95 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + H LEU 86 far 7 100 8 - 3.7-5.6 HB VAL 88 + H LEU 86 far 2 99 3 - 4.4-8.0 HB VAL 88 + H LEU 386 far 0 99 0 - 6.2-13.5 HB2 LEU 87 + H LEU 386 far 0 100 0 - 7.9-12.0 Violated in 20 structures by 0.89 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 7 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.5-6.1 HG3 GLU 113 + H LEU 386 far 0 89 0 - 7.0-19.2 HG3 GLU 81 + H LEU 386 far 0 95 0 - 7.3-16.8 HG3 GLU 81 + H LEU 86 far 0 95 0 - 7.4-9.8 HB VAL 77 + H LEU 86 far 0 90 0 - 8.4-14.8 HB2 MET 83 + H LEU 386 far 0 95 0 - 8.9-15.2 HG3 GLU 113 + H LEU 86 far 0 89 0 - 9.5-14.7 Violated in 20 structures by 1.66 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 7 assignments used, quality = 0.00: QG PRO 75 + H LEU 386 far 0 100 0 - 5.2-17.0 QB GLN 82 + H LEU 86 far 0 89 0 - 5.2-6.7 QB ARG 70 + H LEU 386 far 0 100 0 - 6.0-15.5 QB GLU 76 + H LEU 386 far 0 98 0 - 7.2-16.6 QB ARG 70 + H LEU 86 far 0 100 0 - 7.7-9.5 QG PRO 75 + H LEU 86 far 0 100 0 - 7.8-11.9 QB GLN 82 + H LEU 386 far 0 89 0 - 8.4-17.6 Violated in 20 structures by 1.47 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A): 4 out of 13 assignments used, quality = 0.98: HB2 LEU 86 + H LEU 86 OK 87 87 100 100 2.6-3.7 3.9=83, 1.8/1096=74, 3.1/3077=55, 3.1/1099=49...(18) HG LEU 86 + H LEU 86 OK 72 76 95 100 1.5-4.3 2.1/3077=69, 2.1/1099=60, 3.0/1096=56, 3075=51...(19) QB LEU 84 + H LEU 86 OK 45 65 70 98 3.8-4.6 2.5/383=48, 1087/360=47, 3.1/361=39, 2.3/3023=32...(17) HG LEU 87 + H LEU 86 OK 22 68 35 92 3.0-6.2 3100/359=33, 3.7/377=26, 3099=22, 5.5/362=21...(14) QB LEU 84 - H LEU 386 poor 15 65 23 - 3.7-11.5 HB2 LEU 86 - H LEU 386 far 0 87 0 - 4.6-18.6 HG LEU 86 - H LEU 386 far 0 76 0 - 5.1-17.1 HG LEU 87 - H LEU 386 far 0 68 0 - 5.8-10.9 QE MET 83 - H LEU 86 far 0 98 0 - 5.9-7.0 QE MET 83 - H LEU 386 far 0 98 0 - 8.2-13.6 HB3 ARG 74 - H LEU 86 far 0 92 0 - 8.8-12.6 QB ARG 48 - H LEU 86 far 0 100 0 - 8.9-13.6 HG2 ARG 78 - H LEU 86 far 0 93 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 9 assignments used, quality = 0.95: HB3 LEU 86 + H LEU 86 OK 95 96 100 100 2.2-3.6 3.9=82, 3.1/3077=54, 3.1/1099=49, 3.0/3075=47...(19) HB3 LEU 86 - H LEU 386 far 2 96 3 - 4.2-18.0 HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.5-6.7 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.3-10.2 HB3 LEU 89 - H LEU 386 far 0 99 0 - 8.0-16.4 HB3 LEU 62 - H LEU 86 far 0 96 0 - 8.4-13.1 HB3 LEU 65 - H LEU 386 far 0 76 0 - 8.8-15.2 HB3 LEU 62 - H LEU 386 far 0 96 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 5.42 A increased from 4.56 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 86 OK 99 99 100 100 3.8-5.9 4.7/359=78, 847/377=66, 5.0/362=55, 2.1/3099=51...(19) QD2 LEU 87 + H LEU 386 OK 48 99 55 89 4.4-7.9 4222/1786=43, 1106/363=28, 3114/3009=18, 3127/3099=17...(13) ?HB3 LEU 73 - H LEU 86 far 5 100 5 - 5.7-8.4 HG LEU 65 - H LEU 86 far 0 92 0 - 8.2-12.6 QD2 LEU 68 - H LEU 86 far 0 73 0 - 8.3-12.8 QD2 LEU 68 - H LEU 386 far 0 73 0 - 9.1-17.7 Violated in 2 structures by 0.01 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 9 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.1-2.6 3077=100, 2.1/1099=60, 2.1/3075=55, 3.1/1096=54...(22) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.2-7.1 QG1 VAL 88 - H LEU 386 far 0 90 0 - 5.2-11.6 QD2 LEU 86 - H LEU 386 far 0 100 0 - 5.7-12.9 QG2 VAL 77 - H LEU 86 far 0 100 0 - 6.3-10.5 QG1 VAL 77 - H LEU 86 far 0 96 0 - 7.6-11.6 QG1 VAL 77 - H LEU 386 far 0 96 0 - 9.6-13.6 QG2 VAL 77 - H LEU 386 far 0 100 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.96 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 1.7-4.1 3080=96, 2.1/3077=79, 2.1/3075=65, 3.1/1096=63...(23) QD1 LEU 86 - H LEU 386 far 2 97 3 - 4.3-15.0 Violated in 2 structures by 0.01 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.50 A increased from 5.17 A): 1 out of 6 assignments used, quality = 0.82: QD1 LEU 73 + H LEU 86 OK 82 99 83 100 4.2-6.5 2.1/1101=93, 1103/359=67, 2997/3023=55, 1924/382=55...(17) ?HB3 LEU 73 - H LEU 86 far 2 40 5 - 5.7-8.4 QD2 LEU 62 - H LEU 386 far 0 100 0 - 6.3-12.1 QD1 LEU 73 - H LEU 386 far 0 99 0 - 6.6-9.5 QD2 LEU 62 - H LEU 86 far 0 100 0 - 6.6-10.4 HB3 ARG 44 - H LEU 86 far 0 99 0 - 7.1-12.6 Violated in 17 structures by 0.40 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.64 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + H LEU 86 OK 97 100 98 100 3.4-4.5 3068/3080=76, 1786=65, 1102/359=64, 2.1/1100=56...(17) QD2 LEU 73 - H LEU 386 far 0 100 0 - 6.5-10.0 Violated in 0 structures by 0.00 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 100 100 100 100 2.8-4.8 1788=82, 1101/359=57, 3068/3082=56, 2.1/1103=53...(16) QD2 LEU 73 - H LEU 387 far 0 100 0 - 5.1-8.9 Violated in 1 structures by 0.02 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 5.40 A increased from 4.80 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 3.2-5.7 1927=95, 2.1/1102=94, 3115/4.7=81, 1100/359=63...(15) ?HB3 LEU 73 - H LEU 87 poor 20 39 50 - 4.9-7.4 QD1 LEU 73 - H LEU 387 far 18 100 18 - 5.1-8.5 QD2 LEU 62 - H LEU 387 far 15 100 15 - 5.5-11.3 QD2 LEU 62 - H LEU 87 far 2 100 3 - 5.9-9.1 HB3 ARG 44 - H LEU 87 far 2 93 3 - 5.7-10.8 Violated in 5 structures by 0.05 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.2-2.5 2.1/3100=58, 3096=56, 3.1/1110=53, 3049/1105=47...(23) QD1 LEU 87 + H LEU 387 OK 26 99 33 81 3.2-7.9 4271/1788=27, 4270/1927=24, 3096=19, 2.1/1106=17...(15) QD1 LEU 84 - H LEU 387 far 2 99 3 - 3.9-10.0 QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.2-5.6 QD1 LEU 65 - H LEU 87 far 0 83 0 - 4.7-7.9 QD1 LEU 65 - H LEU 387 far 0 83 0 - 6.3-11.3 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.4-7.5 QD2 LEU 89 - H LEU 387 far 0 100 0 - 7.7-13.3 Violated in 0 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 10 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.2-3.8 3077/359=63, 2.1/3076=62, 3049/1104=60, 3.1/1108=58...(18) QG1 VAL 88 - H LEU 387 far 8 76 10 - 3.6-10.8 QG1 VAL 88 - H LEU 87 far 0 76 0 - 5.0-5.9 QD2 LEU 86 - H LEU 387 far 0 99 0 - 5.9-11.6 QG2 VAL 77 - H LEU 87 far 0 100 0 - 7.1-10.3 QG1 VAL 77 - H LEU 87 far 0 85 0 - 7.9-11.3 QG1 VAL 77 - H LEU 387 far 0 85 0 - 9.3-13.0 QG2 VAL 77 - H LEU 387 far 0 100 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 4.15 A increased from 3.69 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.5-4.3 2.1/3100=79, 847/2.9=79, 3.1/1110=72, 4.7=69...(22) QD2 LEU 87 + H LEU 387 OK 50 100 53 96 3.7-6.6 4222/1788=39, 4223/1927=34, 3091=31, 3127/3100=24...(18) HG LEU 65 - H LEU 87 far 0 78 0 - 6.0-11.3 HG LEU 65 - H LEU 387 far 0 78 0 - 8.2-15.5 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.49 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.86: QG2 VAL 88 + H LEU 87 OK 86 87 100 99 2.9-4.4 1121/369=66, 4.1/366=46, 6.6=32, 676/6.3=30...(17) QG2 VAL 88 - H LEU 387 poor 9 87 45 22 2.5-10.0 6.6/1106=9, 6.6/3096=7, ~346=5 ?HB3 LEU 73 - H LEU 87 far 7 99 8 - 4.9-7.4 Violated in 3 structures by 0.05 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.0-4.2 3083=75, 1.8/3084=66, 1096/359=61, 3.1/1105=58...(18) HB3 LEU 89 - H LEU 87 far 5 100 5 - 4.0-6.8 HB3 LEU 86 - H LEU 387 far 2 100 3 - 4.5-16.3 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.2-8.6 HB3 LEU 65 - H LEU 387 far 0 90 0 - 6.4-13.9 HB3 LEU 89 - H LEU 387 far 0 100 0 - 6.6-14.3 HB3 LEU 62 - H LEU 387 far 0 85 0 - 7.8-16.1 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.6-12.5 Violated in 4 structures by 0.02 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.84 A increased from 3.07 A): 5 out of 12 assignments used, quality = 0.99: HG LEU 86 + H LEU 87 OK 72 76 95 99 1.5-4.4 2.1/1105=64, 3.0/1108=54, 3076=48, 3.0/3084=48...(15) HB2 LEU 86 + H LEU 87 OK 71 87 83 100 2.6-4.5 1.8/1108=69, 4.6=59, 3.9/359=53, 3.1/1105=53...(16) HG LEU 87 + H LEU 87 OK 68 68 100 100 1.4-4.2 3100=68, 3.0/1110=66, 2.1/1104=61, 2.1/3091=43...(19) QB LEU 84 + H LEU 87 OK 38 65 60 96 4.0-5.1 2.5/3017=46, 4.0/357=32, 6.4/359=21, 4272/1104=18...(18) QB LEU 84 + H LEU 387 OK 23 65 45 77 2.7-11.0 3008/3.6=30, 2999/3083=28, 3009/359=9, 3114/4.6=9...(14) HG LEU 87 - H LEU 387 far 0 68 0 - 4.8-9.2 HB2 LEU 86 - H LEU 387 far 0 87 0 - 4.8-17.0 HG LEU 86 - H LEU 387 far 0 76 0 - 5.3-15.6 QE MET 83 - H LEU 87 far 0 98 0 - 6.1-7.6 QB ARG 48 - H LEU 87 far 0 100 0 - 7.1-11.5 QE MET 83 - H LEU 387 far 0 98 0 - 7.4-12.2 HB3 ARG 74 - H LEU 87 far 0 92 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.2-3.5 4.0=62, 3.0/3100=45, 3.1/1104=39, 4.2/364=35...(19) HB VAL 88 - H LEU 87 far 0 100 0 - 4.1-6.0 HB VAL 88 - H LEU 387 far 0 100 0 - 4.4-12.6 HB2 LEU 87 - H LEU 387 far 0 100 0 - 6.6-10.5 Violated in 3 structures by 0.02 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.6 2.9=99, 3.6/445=21, 1177/431=20, 3232/449=17...(15) QB ALA 95 - H ALA 395 far 0 100 0 - 3.7-10.4 QG ARG 48 - H ALA 95 far 0 100 0 - 5.1-12.8 QG ARG 66 - H ALA 395 far 0 78 0 - 8.1-17.0 QG ARG 66 - H ALA 95 far 0 78 0 - 8.3-13.6 QG ARG 48 - H ALA 395 far 0 100 0 - 8.8-17.6 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.50 A increased from 4.77 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 4.1-6.0 2.1/1113=72, 5.7/1111=67, 4.9/445=51, 7.0=49...(19) QD2 LEU 96 + H ALA 395 OK 29 99 45 64 2.8-11.0 3311/2.9=33, 2060/1114=15, 1189/4.5=9, 3350=9...(11) Violated in 2 structures by 0.04 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 5.41 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 96 + H ALA 95 OK 81 81 100 100 3.5-5.4 5.7/1111=66, 2.1/1112=59, 1181/431=50, 4.9/445=50...(23) QD1 LEU 96 - H ALA 395 poor 9 81 25 46 4.2-12.9 ~3311=23, 2.1/1112=17, 1181/431=6, 5.7/4163=6 Violated in 1 structures by 0.00 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.45 A increased from 5.13 A): 2 out of 3 assignments used, quality = 0.93: QB TYR 52 + H ALA 95 OK 89 100 90 100 3.8-5.0 1713/1111=68, ~1727=51, ~792=51, ~246=44...(13) QB TYR 52 + H ALA 395 OK 37 100 38 99 4.1-11.0 2059/2.9=89, ~4175=68, 2060/6.8=41, ~246=21...(9) HB2 ASP 120 - H ALA 395 far 2 73 3 - 6.0-19.6 Violated in 0 structures by 0.00 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 5.00 A increased from 4.45 A): 1 out of 4 assignments used, quality = 0.68: HB3 CYS 69 + H VAL 88 OK 68 99 98 71 2.5-5.4 2557/1121=54, 2560/1123=28, 2541/3821=10 HG2 PRO 112 - H VAL 88 far 8 78 10 - 4.3-7.9 HB3 CYS 69 - H VAL 388 far 0 99 0 - 5.9-11.9 HG2 PRO 112 - H VAL 388 far 0 78 0 - 6.4-13.8 Violated in 2 structures by 0.03 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 4 assignments used, quality = 0.98: HB VAL 88 + H VAL 88 OK 92 99 98 95 2.2-3.4 2.1/1121=59, 3.9=49, 2.1/2768=42, 4.5/401=26...(12) HB2 LEU 87 + H VAL 88 OK 80 100 83 97 1.7-4.5 1.8/1119=43, 4.2=41, 1110/369=37, 3.1/1123=31...(17) HB2 LEU 87 - H VAL 388 far 0 100 0 - 5.0-10.9 HB VAL 88 - H VAL 388 far 0 99 0 - 5.1-10.9 Violated in 1 structures by 0.01 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 4.49 A increased from 3.78 A): 2 out of 13 assignments used, quality = 0.93: HG LEU 87 + H VAL 88 OK 91 96 95 100 1.5-4.6 2.1/1123=75, 3.0/1119=71, 3100/369=64, 3102=58...(18) HG LEU 86 + H VAL 88 OK 22 98 23 98 3.8-6.6 3076/369=56, 3075/362=44, 2.1/1122=33, 347/3.6=26...(17) HG LEU 87 - H VAL 388 far 14 96 15 - 4.3-9.1 HG3 PRO 112 - H VAL 88 far 7 71 10 - 4.3-8.9 HG LEU 86 - H VAL 388 far 0 98 0 - 5.2-15.8 HG LEU 84 - H VAL 88 far 0 78 0 - 5.3-8.1 HG LEU 84 - H VAL 388 far 0 78 0 - 5.5-12.9 HG3 PRO 112 - H VAL 388 far 0 71 0 - 6.2-13.7 QB ARG 48 - H VAL 88 far 0 93 0 - 6.6-10.1 QE MET 83 - H VAL 88 far 0 76 0 - 7.3-9.4 QB ARG 48 - H VAL 388 far 0 93 0 - 8.1-15.4 HB3 ARG 74 - H VAL 88 far 0 100 0 - 8.7-13.5 QE MET 83 - H VAL 388 far 0 76 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 4.05 A increased from 3.82 A): 1 out of 8 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 1.8-3.9 4.2=89, 4.0/369=54, 3.1/1123=53, 1.8/1117=44...(17) HB3 LEU 87 - H VAL 388 poor 14 71 20 - 3.7-11.3 HG LEU 89 - H VAL 88 far 0 89 0 - 5.6-7.8 HG LEU 89 - H VAL 388 far 0 89 0 - 8.3-15.3 QD LYS 80 - H VAL 88 far 0 65 0 - 8.4-12.8 QD LYS 80 - H VAL 388 far 0 65 0 - 8.6-16.9 Violated in 0 structures by 0.00 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 5.40 A increased from 4.55 A): 3 out of 10 assignments used, quality = 1.00: HB3 LEU 89 + H VAL 88 OK 94 99 95 100 4.2-5.8 1131/401=89, 1146/405=63, 6.4/1121=52, 6.4/2768=46...(13) HB3 LEU 65 + H VAL 88 OK 86 97 95 93 3.6-6.5 2364/4.0=77, ~3140=45, 6.2/2448=19, 2367/1124=16...(6) HB3 LEU 86 + H VAL 88 OK 42 100 43 100 4.6-6.7 1108/369=82, 3.9/362=66, 5.8/372=46, 6.9/1119=41...(17) HB3 LEU 86 - H VAL 388 poor 20 100 20 - 3.5-16.5 ?HB3 LEU 73 - H VAL 88 far 13 84 15 - 5.3-8.5 HB3 LEU 62 - H VAL 388 far 5 71 8 - 5.6-14.2 HB3 LEU 65 - H VAL 388 far 0 97 0 - 6.2-11.6 HB3 LEU 62 - H VAL 88 far 0 71 0 - 6.3-10.8 HB3 LEU 89 - H VAL 388 far 0 99 0 - 8.0-13.5 Violated in 0 structures by 0.00 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 100 1.4-2.4 3161=89, 676/3.0=54, 2.1/2768=48, 2.1/3160=46...(21) QG2 VAL 88 - H VAL 388 far 7 100 8 - 3.4-8.2 Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A): 2 out of 10 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 3.3-3.9 4.0=98, 2.1/1121=85, 2.1/3160=66, 3166/365=48...(22) QD2 LEU 86 + H VAL 88 OK 62 81 80 97 2.3-5.6 3049/1123=47, 5.0/369=38, 3077/362=30, 3052/4.2=28...(17) QG1 VAL 88 - H VAL 388 far 12 100 13 - 4.0-9.3 QD2 LEU 86 - H VAL 388 far 0 81 0 - 5.5-11.9 QG2 VAL 77 - H VAL 88 far 0 71 0 - 8.0-11.4 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.3-12.1 QG1 VAL 77 - H VAL 88 far 0 99 0 - 9.0-12.2 QG2 VAL 77 - H VAL 388 far 0 71 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 1 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.1-3.3 3098=61, 3.1/1119=54, 2.1/1118=46, 1104/369=45...(28) QD1 LEU 65 - H VAL 88 poor 13 95 23 63 3.3-6.0 ~3140=28, 3.1/1120=13, 292/321=10, 2361/1124=10...(8) QD1 LEU 87 - H VAL 388 far 0 100 0 - 4.6-7.7 QD1 LEU 84 - H VAL 88 far 0 100 0 - 4.6-6.2 QD2 LEU 89 - H VAL 88 far 0 100 0 - 5.5-6.8 QD1 LEU 65 - H VAL 388 far 0 95 0 - 5.9-9.2 QD1 LEU 84 - H VAL 388 far 0 100 0 - 6.1-9.6 QD2 LEU 89 - H VAL 388 far 0 100 0 - 7.7-12.3 QD2 LEU 45 - H VAL 88 far 0 97 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 3 out of 8 assignments used, quality = 0.76: QD2 LEU 62 + H VAL 88 OK 49 100 50 99 4.7-7.4 4207/4.0=86, 2314/365=53, 3148/1121=49, 3141/3.0=38...(11) QD1 LEU 73 + H VAL 88 OK 40 100 40 100 4.0-7.0 3115/1123=77, 1103/369=58, 3130/4.2=44, 1100/362=44...(13) QD2 LEU 62 + H VAL 388 OK 23 100 35 65 4.2-9.7 2314/401=20, 3141/3.0=18, 2262/4.0=13, 3148/3161=10...(9) QD1 LEU 73 - H VAL 388 far 3 100 3 - 5.7-9.5 ?HB3 LEU 73 - H VAL 88 far 2 39 5 - 5.3-8.5 HB3 ARG 44 - H VAL 88 far 0 93 0 - 6.3-9.9 HB3 ARG 44 - H VAL 388 far 0 93 0 - 9.0-16.3 Violated in 3 structures by 0.04 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 5.03 A increased from 4.02 A): 1 out of 8 assignments used, quality = 0.59: HG2 PRO 112 + H LEU 89 OK 59 60 100 99 2.5-5.4 1.8/3813=67, 3811=60, 3787/3.9=40, 3789/4.1=39...(8) HG2 PRO 112 - H LEU 389 far 9 60 15 - 4.7-12.8 HB3 CYS 69 - H LEU 89 far 5 100 5 - 5.2-8.0 HG2 GLN 59 - H GLN 401 far 0 86 0 - 7.3-21.4 HG3 GLN 64 - H LEU 389 far 0 71 0 - 7.5-17.9 HB3 CYS 69 - H LEU 389 far 0 100 0 - 8.5-12.6 HG2 GLN 59 - H LEU 389 far 0 100 0 - 9.1-19.6 HG2 GLN 59 - H LEU 89 far 0 100 0 - 9.9-15.4 Violated in 2 structures by 0.02 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.85 A increased from 3.24 A): 2 out of 11 assignments used, quality = 1.00: HB VAL 88 + H LEU 89 OK 98 100 100 98 1.7-3.9 4.5=63, 2.1/3166=55, 2.1/1138=51, 3.9/401=48...(11) QG GLU 99 + H GLN 101 OK 72 75 98 98 3.5-4.0 3450/231=46, 1613/1677=44, 3457/3494=33, 3475/3491=30...(14) HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.7-6.6 QG GLU 125 - H GLN 101 far 0 68 0 - 5.9-12.4 HB VAL 88 - H LEU 389 far 0 100 0 - 6.0-10.8 HB2 LEU 87 - H LEU 389 far 0 100 0 - 6.1-12.2 QG GLU 99 - H GLN 401 far 0 75 0 - 6.7-15.3 QB GLN 107 - H GLN 401 far 0 58 0 - 7.8-19.3 QB GLN 107 - H GLN 101 far 0 58 0 - 8.2-10.3 QG GLU 125 - H GLN 401 far 0 68 0 - 8.8-21.4 HB2 PRO 126 - H GLN 101 far 0 81 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.1-3.0 3.9=74, 3.1/3198=42, 3.1/3196=39, 1146/404=34...(15) HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.2-7.5 HB3 LEU 62 - H LEU 89 far 0 71 0 - 4.3-8.5 HB3 LEU 86 - H LEU 389 far 0 100 0 - 4.7-16.6 HB3 LEU 62 - H LEU 389 far 0 71 0 - 4.9-13.2 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.7-7.2 HB3 LEU 89 - H LEU 389 far 0 99 0 - 6.9-13.7 HB3 LEU 65 - H LEU 389 far 0 97 0 - 7.4-11.9 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 1 out of 9 assignments used, quality = 0.26: QD1 LEU 87 + H LEU 89 OK 26 63 50 83 2.6-5.4 5.0/401=32, 4.7/366=26, 6.4/3088=16, 6.6/3166=14...(11) QD1 LEU 65 - H LEU 89 poor 15 93 25 63 3.5-6.1 3790/3811=27, 2261/2314=21, 4287/3.0=15, 4286/473=14...(7) QD1 LEU 87 - H LEU 389 far 0 63 0 - 5.9-8.2 QD1 LEU 65 - H LEU 389 far 0 93 0 - 6.2-10.0 QD1 LEU 84 - H LEU 89 far 0 63 0 - 6.2-8.0 QD1 LEU 84 - H LEU 389 far 0 63 0 - 7.9-10.6 HG LEU 73 - H LEU 89 far 0 73 0 - 8.0-10.8 HG LEU 73 - H LEU 389 far 0 73 0 - 10.0-13.5 Violated in 7 structures by 0.29 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.50 A increased from 5.10 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 62 + H LEU 89 OK 97 100 98 100 2.9-6.1 4207/4.1=89, 2314=72, 3749/3811=58, 3747/3813=57...(15) QD2 LEU 62 + H LEU 389 OK 33 100 43 78 3.1-8.6 2314=27, 3141/3.6=19, 3177/2.9=17, 1124/365=14...(10) QD1 LEU 73 - H LEU 89 far 0 100 0 - 6.6-8.8 QD1 LEU 73 - H LEU 389 far 0 100 0 - 7.7-10.4 HB3 ARG 44 - H LEU 89 far 0 93 0 - 8.5-12.8 Violated in 1 structures by 0.03 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 16 assignments used, quality = 0.99: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.1-2.6 1.8/1135=53, 3535=46, 3533/467=27, 3.0/4109=25...(22) HG3 GLN 101 + H GLN 101 OK 35 97 38 98 2.5-4.5 3.0/1135=39, 4089/2.9=35, 3.0/3535=30, 1.8/4109=28...(22) QB GLU 99 - H GLN 101 far 0 87 0 - 4.8-5.2 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.2-6.0 HB2 GLU 125 - H GLN 101 far 0 100 0 - 5.9-12.9 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.1-11.3 HB3 PRO 58 - H GLN 401 far 0 97 0 - 7.3-14.9 QG PRO 126 - H GLN 101 far 0 100 0 - 7.3-14.9 HB2 GLN 101 - H GLN 401 far 0 99 0 - 7.4-18.6 HG3 GLN 101 - H GLN 401 far 0 97 0 - 8.2-20.2 QB GLU 99 - H GLN 401 far 0 87 0 - 8.3-17.2 HB3 PRO 97 - H GLN 401 far 0 60 0 - 8.7-17.5 QB PRO 75 - H LEU 89 far 0 56 0 - 9.1-14.9 QB PRO 75 - H LEU 389 far 0 56 0 - 9.5-18.5 QG PRO 126 - H GLN 401 far 0 100 0 - 9.8-21.9 HB3 PRO 58 - H LEU 389 far 0 81 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.50 A increased from 3.11 A): 1 out of 24 assignments used, quality = 0.71: HB3 GLN 101 + H GLN 101 OK 71 71 100 100 2.2-3.6 4.0=65, 1.8/1134=63, 3.0/4109=37, 3.0/4105=37...(25) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.5-6.3 HB2 LEU 65 - H LEU 89 far 0 46 0 - 4.6-8.8 QB ARG 123 - H GLN 401 far 0 100 0 - 4.8-18.6 HB VAL 104 - H GLN 101 far 0 97 0 - 4.8-7.0 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.0-6.4 HB3 PRO 98 - H GLN 401 far 0 95 0 - 5.8-23.0 QB ARG 123 - H GLN 101 far 0 100 0 - 6.3-8.8 HB2 LEU 65 - H LEU 389 far 0 46 0 - 6.5-13.3 HG LEU 93 - H GLN 101 far 0 81 0 - 6.6-10.9 HG LEU 93 - H LEU 89 far 0 64 0 - 6.7-11.7 HB3 GLN 101 - H GLN 401 far 0 71 0 - 7.0-20.3 QB ARG 70 - H LEU 389 far 0 87 0 - 7.8-14.4 QB ARG 70 - H LEU 89 far 0 87 0 - 7.9-10.8 HB3 PRO 126 - H GLN 101 far 0 99 0 - 8.7-16.4 HB2 PRO 109 - H GLN 401 far 0 92 0 - 8.9-20.1 HB2 GLU 53 - H GLN 101 far 0 100 0 - 8.9-14.4 HG LEU 93 - H GLN 401 far 0 81 0 - 9.0-22.5 QB GLN 82 - H LEU 89 far 0 60 0 - 9.1-10.9 HG LEU 93 - H LEU 389 far 0 64 0 - 9.1-19.2 QG PRO 75 - H LEU 389 far 0 81 0 - 9.1-17.7 QG PRO 75 - H LEU 89 far 0 81 0 - 9.1-13.9 HB3 GLU 60 - H LEU 389 far 0 46 0 - 9.4-20.0 HB VAL 104 - H GLN 401 far 0 97 0 - 9.6-19.2 Violated in 1 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 2 out of 18 assignments used, quality = 0.49: HB ILE 100 + H GLN 101 OK 30 100 30 99 2.8-4.3 2.1/1677=45, 3.0/474=45, 3494=41, 3495/454=40...(19) HG3 PRO 112 + H LEU 89 OK 28 86 38 85 2.3-6.0 3776/3198=28, 3778/1138=28, 1.8/3811=26, 3777/4.1=24...(9) HG2 ARG 123 - H GLN 401 far 2 100 3 - 3.2-20.0 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.3-6.9 HG LEU 87 - H LEU 89 far 0 84 0 - 4.5-7.3 HG3 PRO 112 - H LEU 389 far 0 86 0 - 4.9-12.3 HG2 ARG 123 - H GLN 101 far 0 100 0 - 5.1-10.0 HG2 GLN 91 - H LEU 389 far 0 64 0 - 5.3-11.9 HG2 GLN 91 - H LEU 89 far 0 64 0 - 5.7-8.4 HG LEU 86 - H LEU 89 far 0 81 0 - 5.8-7.8 HG LEU 87 - H LEU 389 far 0 84 0 - 5.8-10.4 HG LEU 86 - H LEU 389 far 0 81 0 - 5.9-15.8 HG LEU 84 - H LEU 89 far 0 87 0 - 6.7-8.9 HB3 ARG 124 - H GLN 101 far 0 87 0 - 6.7-12.6 HB ILE 100 - H GLN 401 far 0 100 0 - 6.7-15.8 HG LEU 84 - H LEU 389 far 0 87 0 - 7.4-13.6 HB3 ARG 124 - H GLN 401 far 0 87 0 - 9.6-22.7 HB3 GLU 53 - H GLN 101 far 0 68 0 - 9.8-14.1 Violated in 18 structures by 0.66 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 12 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 1.6-3.9 3493=57, 3492/454=56, 2.1/3489=52, 1611/1677=49...(21) HB2 LEU 96 + H GLN 101 OK 23 63 38 98 3.0-6.0 3.1/1140=37, 3.1/1141=31, 3509/2.9=25, 4096/4109=24...(16) QB ALA 63 - H LEU 389 far 6 60 10 - 3.3-15.0 QG ARG 66 - H LEU 389 far 2 68 3 - 4.0-13.5 HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.2-8.9 QG ARG 66 - H LEU 89 far 0 68 0 - 5.5-8.1 QB ALA 63 - H LEU 89 far 0 60 0 - 7.5-10.2 QG ARG 74 - H LEU 89 far 0 77 0 - 7.7-13.4 HG12 ILE 100 - H GLN 401 far 0 100 0 - 8.2-16.0 HB3 LEU 122 - H GLN 401 far 0 100 0 - 8.3-19.6 HB2 LEU 96 - H GLN 401 far 0 63 0 - 8.3-17.5 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.5-3.9 4.1=83, 676/3.6=60, 3161/365=44, 2.1/3166=36...(17) QG1 VAL 119 - H GLN 101 poor 13 65 20 - 3.7-6.1 QG2 VAL 88 - H LEU 389 far 2 83 3 - 4.1-8.7 QG1 VAL 119 - H GLN 401 far 0 65 0 - 6.6-12.6 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.1-11.8 Violated in 1 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 5 out of 22 assignments used, quality = 0.99: QG2 ILE 100 + H GLN 101 OK 73 98 75 99 3.1-4.2 1677=52, 422/3.6=43, 1674/454=39, 2.1/3494=38...(20) QG1 VAL 88 + H LEU 89 OK 71 74 100 96 1.8-3.1 2.1/1138=48, 4.1=47, 4.0/365=28, 2.1/1130=21...(15) QQG VAL 104 + H GLN 101 OK 53 85 68 93 2.8-4.4 3501/2.9=37, 1211/467=23, 3591/1140=21, 3596/4109=21...(18) QD1 ILE 100 + H GLN 101 OK 48 97 50 99 1.2-4.4 2.1/1137=41, 3.0/1677=37, 3489=36, 3488/454=34...(19) HB3 LEU 96 + H GLN 101 OK 35 60 63 93 2.4-6.1 3.1/1140=25, ~3509=24, 3599/4.9=22, 3.1/1141=21...(19) QD2 LEU 122 - H GLN 101 far 2 76 3 - 3.8-8.2 QD2 LEU 86 - H LEU 89 far 0 87 0 - 3.8-6.0 QG1 VAL 88 - H LEU 389 far 0 74 0 - 3.9-8.7 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.1-6.4 QG2 ILE 100 - H GLN 401 far 0 98 0 - 4.6-13.4 QD1 ILE 100 - H GLN 401 far 0 97 0 - 5.1-11.5 QD2 LEU 118 - H GLN 401 far 0 73 0 - 5.9-16.7 QD2 LEU 86 - H LEU 389 far 0 87 0 - 6.1-12.1 QQG VAL 104 - H GLN 401 far 0 85 0 - 7.1-13.8 QD2 LEU 122 - H GLN 401 far 0 76 0 - 7.2-16.6 QD1 LEU 122 - H GLN 401 far 0 78 0 - 7.5-14.9 QD2 LEU 118 - H GLN 101 far 0 73 0 - 8.0-10.3 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.4-11.6 HB3 LEU 96 - H GLN 401 far 0 60 0 - 9.0-15.9 QD2 LEU 118 - H LEU 89 far 0 58 0 - 9.3-12.3 QG2 VAL 77 - H LEU 89 far 0 86 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.97 A increased from 4.41 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 2.9-5.1 3331/2.9=88, 2.1/1141=67, 3506/4.0=61, 3503/4109=58...(25) QD1 LEU 96 - H GLN 401 far 0 100 0 - 7.9-14.2 QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.4-11.8 Violated in 4 structures by 0.02 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.40 A increased from 5.08 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 1.8-5.4 2.1/1140=86, 3465/1677=81, 3472/3489=75, 3502/2.9=73...(25) QD2 LEU 96 - H GLN 401 far 0 92 0 - 6.5-11.8 QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.7-13.7 Violated in 1 structures by 0.00 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 + H GLU 90 far 0 68 0 - 6.8-11.3 HA CYS 69 + H GLU 390 far 0 68 0 - 9.9-15.5 Violated in 20 structures by 3.35 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.1-2.5 3.3=95, 1157/403=36, 3204/407=18, 5.8/1144=16...(9) QB GLU 90 - H GLU 390 far 0 100 0 - 4.2-17.1 HG2 GLU 113 - H GLU 390 far 0 99 0 - 4.3-17.8 HG3 GLN 64 - H GLU 390 far 0 98 0 - 7.2-20.1 HG2 GLU 113 - H GLU 90 far 0 99 0 - 7.5-12.2 HG3 GLN 59 - H GLU 390 far 0 73 0 - 7.8-20.9 HG2 GLN 59 - H GLU 390 far 0 60 0 - 9.2-21.9 QG GLN 82 - H GLU 90 far 0 63 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.88 A increased from 3.45 A): 1 out of 8 assignments used, quality = 0.99: HB2 LEU 89 + H GLU 90 OK 99 100 100 99 2.0-4.0 1.8/1146=60, 4.6=59, 3.0/1145=57, 3.9/404=49...(11) HG3 GLU 85 - H GLU 90 far 2 98 3 - 4.5-9.1 HB2 LEU 89 - H GLU 390 far 0 100 0 - 5.1-17.2 HB2 GLN 64 - H GLU 390 far 0 92 0 - 7.2-19.2 HG3 GLU 85 - H GLU 390 far 0 98 0 - 7.6-17.3 HG3 GLU 114 - H GLU 390 far 0 100 0 - 9.5-21.6 HG3 GLU 114 - H GLU 90 far 0 100 0 - 9.5-14.1 HG3 GLU 67 - H GLU 390 far 0 93 0 - 9.6-21.0 Violated in 3 structures by 0.01 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.48: HG LEU 89 + H GLU 90 OK 48 97 50 98 2.6-5.6 3.0/1144=60, 363/3.6=51, 3.0/1146=50, 5.4=38...(10) HG LEU 89 - H GLU 390 far 0 97 0 - 6.8-17.5 QD LYS 80 - H GLU 390 far 0 83 0 - 8.7-19.7 HG3 PRO 109 - H GLU 90 far 0 65 0 - 9.0-12.7 Violated in 15 structures by 0.69 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 4.46 A increased from 3.96 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.2-4.4 1.8/1144=90, 4.6=89, 3.0/1145=72, 1131/404=69...(13) HB3 LEU 62 - H GLU 390 far 9 71 13 - 3.9-16.1 HB3 LEU 86 - H GLU 90 far 2 100 3 - 4.9-6.8 HB3 LEU 65 - H GLU 390 far 2 97 3 - 4.7-14.0 HB3 LEU 65 - H GLU 90 far 0 97 0 - 5.2-7.3 HB3 LEU 89 - H GLU 390 far 0 99 0 - 5.4-15.7 HB3 LEU 62 - H GLU 90 far 0 71 0 - 5.8-9.8 HB3 LEU 86 - H GLU 390 far 0 100 0 - 6.7-19.1 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 90 poor 13 63 20 - 4.1-6.2 QD1 LEU 65 + H GLU 390 far 5 63 8 - 3.8-10.9 QD2 LEU 93 + H GLU 90 far 0 90 0 - 6.4-9.1 HG LEU 73 + H GLU 90 far 0 97 0 - 8.4-11.4 QD2 LEU 93 + H GLU 390 far 0 90 0 - 8.6-18.1 Violated in 20 structures by 0.95 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 93 + H GLU 90 far 0 89 0 - 5.4-8.9 HG LEU 65 + H GLU 90 far 0 68 0 - 5.4-9.4 HG LEU 65 + H GLU 390 far 0 68 0 - 5.7-15.4 QD2 LEU 68 + H GLU 90 far 0 89 0 - 7.1-12.5 QD1 LEU 93 + H GLU 390 far 0 89 0 - 8.5-18.6 QD1 LEU 118 + H GLU 90 far 0 83 0 - 9.4-12.5 QD1 LEU 118 + H GLU 390 far 0 83 0 - 9.8-19.5 QD2 LEU 68 + H GLU 390 far 0 89 0 - 10.0-17.3 Violated in 20 structures by 1.43 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 5.50 A increased from 4.79 A): 2 out of 9 assignments used, quality = 0.98: QD PHE 92 + H GLN 91 OK 97 100 98 100 4.3-6.0 2.4/1158=92, 4.5/413=79, 2402/1153=61, 6.8=52...(14) QD PHE 92 + H GLN 391 OK 20 100 38 55 3.1-11.9 2760/1159=19, 129/4.6=16, 147/2312=14, 2395/1154=10...(7) HZ PHE 92 - H GLN 391 far 0 73 0 - 6.9-15.1 H PHE 50 - H GLN 91 far 0 81 0 - 7.0-10.8 HE22 GLN 59 - H GLN 391 far 0 100 0 - 8.2-20.8 H LEU 96 - H GLN 91 far 0 85 0 - 8.3-11.4 HZ PHE 92 - H GLN 91 far 0 73 0 - 8.5-10.1 H LEU 96 - H GLN 391 far 0 85 0 - 9.1-17.4 H PHE 50 - H GLN 391 far 0 81 0 - 9.9-16.5 Violated in 5 structures by 0.07 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.50: HZ PHE 47 + H GLN 91 OK 50 87 58 99 1.6-5.7 85=73, 87/3.0=51, 3153/3155=40, 2.2/98=39...(13) H LEU 86 - H GLN 91 far 0 99 0 - 5.5-8.4 HZ PHE 47 - H GLN 391 far 0 87 0 - 5.8-15.3 H LEU 86 - H GLN 391 far 0 99 0 - 7.2-16.8 Violated in 4 structures by 0.20 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 11 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.9-2.9 3.0=100 HA PHE 92 - H GLN 391 far 0 97 0 - 4.5-14.2 HA PHE 92 - H GLN 91 far 0 97 0 - 4.6-5.2 HA GLN 91 - H GLN 391 far 0 95 0 - 4.8-17.5 HA PRO 112 - H GLN 91 far 0 100 0 - 5.2-8.5 HA GLN 59 - H GLN 391 far 0 65 0 - 5.3-17.1 HA PRO 112 - H GLN 391 far 0 100 0 - 5.6-15.1 HB3 SER 111 - H GLN 91 far 0 97 0 - 6.6-13.0 HB3 SER 111 - H GLN 391 far 0 97 0 - 8.3-19.1 HA GLN 59 - H GLN 91 far 0 65 0 - 8.3-12.9 HA ARG 46 - H GLN 91 far 0 100 0 - 9.9-15.3 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 4 assignments used, quality = 0.00: HA LEU 86 + H GLN 91 far 12 93 13 - 4.1-7.2 HA GLU 60 + H GLN 391 far 0 85 0 - 6.4-20.1 HA LEU 86 + H GLN 391 far 0 93 0 - 8.2-17.7 HA GLU 67 + H GLN 391 far 0 99 0 - 8.5-18.9 Violated in 20 structures by 1.90 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.62: QD2 LEU 65 + H GLN 91 OK 62 100 63 100 2.3-5.6 4296/5.2=53, 2409/413=52, 291/85=44, 3140/3155=43...(16) QD2 LEU 65 - H GLN 391 far 7 100 8 - 4.7-11.2 HG2 ARG 44 - H GLN 91 far 0 98 0 - 8.1-13.8 Violated in 11 structures by 0.23 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.57 A increased from 4.06 A): 3 out of 10 assignments used, quality = 0.99: QD1 LEU 65 + H GLN 91 OK 96 99 98 100 2.4-4.9 2.1/1153=71, 2401/413=52, 4286/1158=43, 3230/6.3=34...(18) QD2 LEU 89 + H GLN 91 OK 71 98 75 97 3.9-5.4 4.8/403=52, 6.0/1157=39, 3185/1158=32, 3200/1149=30...(12) QD1 LEU 65 + H GLN 391 OK 35 99 40 88 2.0-10.1 4284/4.8=49, 4289/7.0=28, 4282/8.4=16, 3219/3.0=15...(12) QD1 LEU 87 - H GLN 91 poor 19 99 28 72 4.3-6.8 6.3/3155=29, 4274/85=26, 1123/368=21, 6.6/1159=20...(6) QD1 LEU 87 - H GLN 391 far 2 99 3 - 4.5-10.0 QD2 LEU 89 - H GLN 391 far 2 98 3 - 4.9-12.8 QD1 LEU 84 - H GLN 391 far 0 99 0 - 7.8-13.2 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.3-9.9 QD2 LEU 45 - H GLN 91 far 0 89 0 - 8.5-14.1 Violated in 1 structures by 0.00 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.74 A increased from 4.21 A): 1 out of 6 assignments used, quality = 0.94: HG3 GLN 91 + H GLN 91 OK 94 95 100 100 3.1-4.8 5.2=78, 5.4/413=50, 295/85=40, 3216/1153=32...(14) HB3 LEU 62 - H GLN 391 poor 11 78 33 42 2.4-15.6 3.1/2312=16, ~3220=9, 4197/1159=7, 1873/3.0=5...(8) HG3 GLN 91 - H GLN 391 far 2 95 3 - 5.0-14.0 HB3 LEU 62 - H GLN 91 far 2 78 3 - 5.2-8.9 QG2 THR 56 - H GLN 391 far 0 98 0 - 8.8-17.9 Violated in 1 structures by 0.00 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 62 + H GLN 391 far 6 73 8 - 3.2-15.6 HG LEU 89 + H GLN 91 far 0 100 0 - 4.3-7.5 QB LEU 84 + H GLN 391 far 0 65 0 - 5.4-13.5 HB2 LEU 62 + H GLN 91 far 0 73 0 - 6.5-10.0 QB LEU 84 + H GLN 91 far 0 65 0 - 6.6-9.5 HG LEU 89 + H GLN 391 far 0 100 0 - 6.6-16.3 HG3 PRO 109 + H GLN 91 far 0 83 0 - 9.0-13.3 QD LYS 80 + H GLN 391 far 0 95 0 - 9.4-20.7 HB2 LEU 45 + H GLN 91 far 0 65 0 - 9.9-16.3 Violated in 19 structures by 1.47 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 9 assignments used, quality = 0.89: QB GLU 90 + H GLN 91 OK 89 98 100 90 2.3-3.6 4.0=64, 3.3/403=46, 1164/413=20, 6.8/1155=12...(9) HG2 GLU 113 - H GLN 391 far 5 92 5 - 3.3-17.6 QB GLU 90 - H GLN 391 far 2 98 3 - 3.8-16.7 HB3 CYS 69 - H GLN 91 far 0 63 0 - 4.9-9.1 HG3 GLN 64 - H GLN 391 far 0 100 0 - 5.5-19.1 HB3 CYS 69 - H GLN 391 far 0 63 0 - 7.0-14.8 HG2 GLU 113 - H GLN 91 far 0 92 0 - 7.8-12.4 HG2 GLN 59 - H GLN 391 far 0 78 0 - 8.5-21.0 HG3 GLN 64 - H GLN 91 far 0 100 0 - 8.8-12.0 Violated in 2 structures by 0.01 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.46 A increased from 4.20 A): 1 out of 6 assignments used, quality = 0.91: HB2 PHE 92 + H GLN 91 OK 91 95 100 96 3.7-4.5 4.0/413=63, 2.4/1149=41, 1386/6.9=25, 7.2=24...(13) HD2 ARG 66 - H GLN 391 poor 14 68 20 - 3.5-16.6 HB2 PHE 92 - H GLN 391 far 0 95 0 - 5.3-14.5 HA CYS 69 - H GLN 91 far 0 100 0 - 6.5-10.9 HD2 ARG 66 - H GLN 91 far 0 68 0 - 6.6-11.7 HA CYS 69 - H GLN 391 far 0 100 0 - 9.1-15.8 Violated in 2 structures by 0.01 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.47 A increased from 3.97 A): 2 out of 11 assignments used, quality = 0.98: QG1 VAL 88 + H GLN 91 OK 96 100 98 99 3.6-5.0 4203/1150=56, 3.2/3155=54, 1169/413=46, 2760/1149=27...(15) QG1 VAL 88 + H GLN 391 OK 43 100 48 91 2.0-10.8 2.1/1160=85, 2769/420=14, 4207/2312=13, 2760/1149=6...(8) QD2 LEU 86 - H GLN 91 far 2 81 3 - 4.5-8.3 QD1 LEU 93 - H GLN 91 far 0 73 0 - 5.2-8.9 QD2 LEU 86 - H GLN 391 far 0 81 0 - 7.6-14.1 QD1 LEU 93 - H GLN 391 far 0 73 0 - 7.8-18.0 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.4-12.7 HB3 LEU 96 - H GLN 91 far 0 98 0 - 9.5-12.7 QD1 LEU 118 - H GLN 391 far 0 81 0 - 9.8-18.4 QD2 LEU 118 - H GLN 91 far 0 100 0 - 9.9-13.3 Violated in 1 structures by 0.03 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 5 assignments used, quality = 0.00: QG2 VAL 88 - H GLN 91 far 12 97 13 - 4.1-5.4 QG2 VAL 88 - H GLN 391 poor 9 97 43 23 3.2-10.7 2.1/1159=18, 3148/2312=5 QG1 VAL 119 - H GLN 391 far 0 99 0 - 8.5-15.3 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.7-10.9 Violated in 10 structures by 0.30 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 6 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.1 3.5=100 HG3 GLN 91 - HE22 GLN 391 poor 13 98 28 49 3.8-12.6 3224/1.7=13, 1.8/3226=12, 3223=10, ~3227=7...(10) QG2 THR 56 - HE22 GLN 391 far 10 100 10 - 4.4-16.8 HB3 LEU 62 - HE22 GLN 391 poor 5 68 35 20 3.6-16.5 ~3222=8, ~4208=6, 1155/6.7=4, 1873/1858=3 HB3 LEU 62 - HE22 GLN 91 far 2 68 3 - 5.2-11.6 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 6.8-11.9 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 5.02 A increased from 4.46 A): 2 out of 9 assignments used, quality = 0.92: QB ALA 95 + HE22 GLN 91 OK 89 99 90 100 2.2-5.9 1720/1.7=96, 1719=85, 2.9/446=67, ~416=40...(8) QG ARG 48 + HE22 GLN 91 OK 24 100 28 86 3.7-7.6 3.4/1995=54, ~414=44, ~1996=43 QG ARG 66 - HE22 GLN 391 poor 14 63 23 - 2.4-17.4 QB ALA 95 - HE22 GLN 391 lone 7 99 45 15 2.5-9.4 1719=7, 4163/446=6, 1064/1.7=2 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 7.6-12.7 QG ARG 48 - HE22 GLN 391 far 0 100 0 - 8.2-16.4 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.5-13.1 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 9.4-13.8 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 9.9-13.3 Violated in 1 structures by 0.05 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-3.8 3.5=100 HG2 GLN 91 - HE22 GLN 391 poor 14 99 30 47 4.2-13.0 3226=13, ~3224=9, 3227/1.7=8, 1.8/1161=8...(10) HG3 PRO 112 - HE22 GLN 391 far 0 98 0 - 5.6-16.9 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 5.7-13.6 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 6.7-12.5 HG LEU 87 - HE22 GLN 391 far 0 78 0 - 7.0-14.0 HG LEU 86 - HE22 GLN 91 far 0 71 0 - 8.1-15.0 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.50 A increased from 4.98 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 90 + H PHE 92 OK 100 100 100 100 4.4-5.5 1157/413=89, 1143/406=70, 6.4=64, 5.4/2935=51...(14) QB GLU 90 - H PHE 392 poor 9 100 38 23 2.6-15.7 7.6/2769=9, 2267/2317=6, 8.1/424=6, 2267/2317=3 HG2 GLU 113 - H PHE 392 poor 9 99 35 25 2.2-16.0 3833/2317=17, 3833/2317=9 HG3 GLN 64 - H PHE 392 far 7 98 8 - 4.5-17.2 HG3 GLN 59 - H PHE 392 far 4 73 5 - 5.2-18.7 HG2 GLN 59 - H PHE 392 far 0 60 0 - 6.2-19.0 HG3 GLN 64 - H PHE 92 far 0 98 0 - 7.1-11.4 HG2 GLU 113 - H PHE 92 far 0 99 0 - 7.3-11.1 HG3 GLN 59 - H PHE 92 far 0 73 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.50 A increased from 5.12 A): 1 out of 4 assignments used, quality = 0.81: HB VAL 88 + H PHE 92 OK 81 100 83 98 4.3-7.2 2.1/1169=75, 3.0/3158=71, 6.1/2935=45, 7.8/406=29...(6) HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.1-9.2 HB VAL 88 - H PHE 392 far 0 100 0 - 6.1-11.7 HB2 LEU 87 - H PHE 392 far 0 100 0 - 7.6-13.5 Violated in 7 structures by 0.16 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 2 out of 11 assignments used, quality = 0.57: HB3 PRO 112 + H PHE 92 OK 38 98 53 73 3.1-5.9 3796/1169=38, 3751/2317=19, 3795/1170=18, 144/4.5=16...(6) QB ALA 61 + H PHE 92 OK 31 99 35 89 3.6-6.7 1598/1170=40, 1597/2409=33, 4.9/428=25, 1604/3.0=20...(11) QB ALA 61 - H PHE 392 far 17 99 18 - 4.5-11.3 HB3 PRO 112 - H PHE 392 far 12 98 13 - 2.4-12.0 HB3 GLU 113 - H PHE 392 far 2 85 3 - 4.9-18.2 HG LEU 96 - H PHE 92 far 0 71 0 - 6.6-11.1 HB3 PRO 109 - H PHE 92 far 0 95 0 - 7.9-11.7 HG LEU 96 - H PHE 392 far 0 71 0 - 8.4-15.2 HB3 PRO 109 - H PHE 392 far 0 95 0 - 9.2-18.5 HB3 GLU 113 - H PHE 92 far 0 85 0 - 9.5-12.6 QB ARG 46 - H PHE 92 far 0 71 0 - 9.9-14.7 Violated in 12 structures by 0.18 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 + H PHE 92 far 0 89 0 - 5.1-8.5 HB3 LEU 87 + H PHE 92 far 0 71 0 - 5.8-8.9 HG LEU 89 + H PHE 392 far 0 89 0 - 6.5-15.0 HB3 LEU 87 + H PHE 392 far 0 71 0 - 7.2-13.6 Violated in 20 structures by 1.90 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 5.50 A increased from 4.60 A): 4 out of 8 assignments used, quality = 0.96: HB3 LEU 65 + H PHE 92 OK 81 90 90 100 3.2-6.7 3.1/1170=78, 3.1/2409=73, 315/425=60, ~3230=57...(11) HB3 LEU 89 + H PHE 92 OK 52 100 53 99 5.2-7.0 3.0/2935=77, 1146/406=57, 5.8/3158=45, 5.8/1164=38...(7) HB3 LEU 62 + H PHE 92 OK 36 85 45 93 3.8-7.2 3.0/428=57, 3.1/2317=48, ~3228=29, 5.6/1166=26...(10) HB3 LEU 62 + H PHE 392 OK 31 85 48 78 0.9-13.9 3.1/2317=33, 3.0/428=32, ~3228=14, 4.0/419=9...(12) HB3 LEU 65 - H PHE 392 far 5 90 5 - 5.8-12.0 HB3 LEU 89 - H PHE 392 far 0 100 0 - 6.5-13.6 HB3 LEU 86 - H PHE 392 far 0 100 0 - 7.7-18.1 HB3 LEU 86 - H PHE 92 far 0 100 0 - 7.9-10.9 Violated in 1 structures by 0.00 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 2 out of 11 assignments used, quality = 0.96: QG1 VAL 88 + H PHE 92 OK 94 100 95 99 2.5-5.0 2769=51, 2.1/1165=47, 3.2/3158=45, 2760/4.5=38...(16) QG1 VAL 88 + H PHE 392 OK 27 100 45 59 3.4-9.7 2769=21, 4207/2317=20, 1159/413=17, 2760/129=7...(10) QD1 LEU 93 - H PHE 92 far 2 73 3 - 4.6-6.7 QD2 LEU 86 - H PHE 92 far 0 81 0 - 6.6-9.8 HB3 LEU 96 - H PHE 92 far 0 98 0 - 7.6-10.8 QD1 LEU 93 - H PHE 392 far 0 73 0 - 8.1-16.4 QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.3-11.2 QD1 LEU 118 - H PHE 392 far 0 81 0 - 8.4-16.6 QD2 LEU 118 - H PHE 392 far 0 100 0 - 8.9-16.2 QD2 LEU 86 - H PHE 392 far 0 81 0 - 9.0-13.6 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.0-11.7 Violated in 2 structures by 0.03 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.91: QD1 LEU 65 + H PHE 92 OK 91 99 93 100 1.5-4.6 3230/3.0=61, 2401=58, 4285/4.0=38, 2.1/2409=36...(24) QD1 LEU 65 - H PHE 392 poor 19 99 23 85 3.3-8.6 4289/4.4=41, 4284/4.9=30, 4282/2769=24, 2401=13...(12) QD2 LEU 89 - H PHE 92 poor 17 76 23 - 3.8-5.9 QD2 LEU 89 - H PHE 392 far 0 76 0 - 4.4-11.5 QD1 LEU 87 - H PHE 92 far 0 81 0 - 4.6-8.7 QD1 LEU 87 - H PHE 392 far 0 81 0 - 5.9-10.2 QD1 LEU 84 - H PHE 92 far 0 81 0 - 9.2-11.3 QD1 LEU 84 - H PHE 392 far 0 81 0 - 9.8-13.2 Violated in 2 structures by 0.08 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 5.33 A increased from 4.49 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 1.8-5.6 2409=99, 2.1/1170=82, 3229/3.0=81, 1153/413=71...(21) QD2 LEU 65 - H PHE 392 far 17 100 18 - 5.4-9.7 Violated in 2 structures by 0.02 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 5.50 A increased from 4.88 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + H PHE 92 OK 97 100 98 100 1.8-6.1 2374/2409=66, 4207/1169=59, 2317=58, 4212/4.0=55...(27) QD2 LEU 62 + H PHE 392 OK 47 100 48 100 1.4-8.6 4215/4.4=81, 4216/6.4=50, 4217/430=42, 2317=40...(26) HB3 ARG 44 - H PHE 92 far 0 99 0 - 8.7-12.9 QD1 LEU 73 - H PHE 92 far 0 99 0 - 9.3-11.2 QD1 LEU 73 - H PHE 392 far 0 99 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.77: QD2 LEU 62 + H LEU 93 OK 57 100 58 99 2.4-7.4 147/4.6=45, 4212/4.7=43, 3238/444=38, 3228/3.6=38...(21) QD2 LEU 62 + H LEU 393 OK 47 100 48 99 2.1-9.8 4215/4.5=71, 4217/4.6=57, 4216/6.6=39, 2313=24...(21) Violated in 1 structures by 0.02 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 7 assignments used, quality = 0.27: HG2 GLN 101 + H GLY 94 OK 27 73 53 70 4.6-8.0 3.5/433=34, 3503/1181=33, 3269/1180=21, 1183/8.0=12 HG3 GLU 60 - H GLY 394 far 2 100 3 - 5.5-20.4 HG2 GLN 101 - H GLY 394 far 0 73 0 - 7.4-19.5 HB VAL 88 - H GLY 394 far 0 65 0 - 7.9-15.3 HB VAL 88 - H GLY 94 far 0 65 0 - 8.3-10.7 HG3 GLU 60 - H GLY 94 far 0 100 0 - 8.9-13.6 HB2 LEU 87 - H GLY 94 far 0 76 0 - 9.6-12.6 Violated in 10 structures by 0.47 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 14 assignments used, quality = 0.00: HG2 PRO 58 + H LEU 393 far 10 99 10 - 4.6-15.9 HG2 PRO 58 + H LEU 93 far 0 99 0 - 5.4-12.1 HB2 LEU 89 + H LEU 93 far 0 100 0 - 5.7-8.0 HB2 LEU 89 + H LEU 393 far 0 100 0 - 6.3-17.5 HG3 GLU 114 + H LEU 93 far 0 100 0 - 7.1-11.0 HB VAL 119 + H LEU 393 far 0 100 0 - 7.2-17.0 HB VAL 119 + H LEU 93 far 0 100 0 - 7.3-10.5 HG3 GLU 114 + H LEU 393 far 0 100 0 - 7.8-19.6 HB2 GLN 64 + H LEU 93 far 0 92 0 - 8.8-13.2 HB2 GLN 64 + H LEU 393 far 0 92 0 - 8.8-18.2 HG3 GLU 85 + H LEU 93 far 0 98 0 - 9.5-14.2 HG2 PRO 97 + H LEU 93 far 0 90 0 - 9.5-12.2 HG3 GLU 85 + H LEU 393 far 0 98 0 - 9.9-18.8 QG GLU 54 + H LEU 93 far 0 100 0 - 9.9-14.0 Violated in 17 structures by 0.59 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 4.29 A increased from 3.62 A): 1 out of 11 assignments used, quality = 0.89: HB2 LEU 93 + H GLY 94 OK 89 89 100 100 2.4-4.3 1.8/1178=79, 4.6=79, 3.1/1179=62, 4.0/438=60...(17) HB3 GLU 113 - H GLY 394 far 2 60 3 - 3.1-20.8 HB3 GLN 101 - H GLY 94 far 0 100 0 - 5.2-10.3 HG LEU 118 - H GLY 394 far 0 95 0 - 5.6-18.8 HB2 LEU 65 - H GLY 94 far 0 100 0 - 5.9-9.1 HB2 LEU 93 - H GLY 394 far 0 89 0 - 6.0-20.2 HB2 LEU 65 - H GLY 394 far 0 100 0 - 6.8-16.1 HB VAL 104 - H GLY 394 far 0 87 0 - 6.8-20.7 HB VAL 104 - H GLY 94 far 0 87 0 - 7.9-11.2 HG LEU 118 - H GLY 94 far 0 95 0 - 9.6-12.0 HB3 GLN 101 - H GLY 394 far 0 100 0 - 9.6-21.7 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.64 A increased from 4.36 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.4-4.6 2.9/431=89, 1725=64, 3274/3.6=62, 2.1/434=56...(20) QB ALA 95 - H GLY 394 poor 8 99 33 26 3.8-12.0 4163/423=7, 1725=5, 160/130=4, 4167/3.0=4...(8) QG ARG 48 - H GLY 94 lone 0 96 28 1 3.5-13.2 QG ARG 66 - H GLY 394 far 0 92 0 - 7.2-17.8 HG12 ILE 100 - H GLY 394 far 0 60 0 - 8.0-18.5 HG12 ILE 100 - H GLY 94 far 0 60 0 - 8.4-11.0 QG ARG 66 - H GLY 94 far 0 92 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 4.20 A increased from 3.96 A): 1 out of 6 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.0-4.6 3283=91, 1.8/1176=74, 765/438=63, 3.1/1179=60...(15) HB3 LEU 93 - H GLY 394 far 2 98 3 - 4.4-19.9 HB3 LEU 65 - H GLY 94 far 0 97 0 - 6.3-9.2 HB3 LEU 89 - H GLY 394 far 0 65 0 - 6.8-16.1 HB3 LEU 65 - H GLY 394 far 0 97 0 - 7.6-15.9 HB3 LEU 89 - H GLY 94 far 0 65 0 - 8.0-10.6 Violated in 2 structures by 0.03 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 13 assignments used, quality = 0.35: QD1 LEU 93 + H GLY 94 OK 35 89 40 100 3.9-5.6 5.0=59, 3.1/1178=59, 2.1/1180=59, 3.1/1176=57...(17) QG1 VAL 88 - H GLY 394 far 2 97 3 - 4.7-12.6 QD1 LEU 93 - H GLY 394 far 2 89 3 - 4.4-18.1 HB3 LEU 96 - H GLY 94 far 0 100 0 - 4.8-7.7 QD2 LEU 118 - H GLY 394 far 0 100 0 - 5.0-17.3 QD1 LEU 118 - H GLY 394 far 0 93 0 - 6.1-17.4 QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.2-8.0 HB3 LEU 96 - H GLY 394 far 0 100 0 - 7.0-17.5 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.1-10.3 QG2 ILE 100 - H GLY 394 far 0 87 0 - 8.5-16.9 QD2 LEU 118 - H GLY 94 far 0 100 0 - 8.5-11.5 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.4-13.5 QG2 ILE 100 - H GLY 94 far 0 87 0 - 9.6-11.6 Violated in 18 structures by 0.59 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.77 A increased from 4.24 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 3.5-5.0 5.0=88, 2.1/1179=87, 881/3.6=82, 3.1/1178=73...(19) QD2 LEU 93 - H GLY 394 far 2 100 3 - 3.8-17.4 QD1 LEU 89 - H GLY 394 far 0 81 0 - 5.4-15.6 QD1 LEU 89 - H GLY 94 far 0 81 0 - 6.0-9.9 Violated in 1 structures by 0.01 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.48 A increased from 4.87 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + H GLY 94 OK 92 99 93 100 4.2-6.3 3332/3.6=89, 3318/1180=80, 3357/438=64, 1113/431=52...(17) QD1 LEU 96 - H GLY 394 poor 11 99 30 37 3.3-14.7 148/432=6, 3258/4.2=6, 1113/423=6, 165/130=6...(9) Violated in 1 structures by 0.05 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 + H LEU 396 far 9 95 10 - 5.4-18.8 HG2 GLN 64 + H LEU 96 far 0 99 0 - 7.4-13.8 HG2 GLN 64 + H LEU 396 far 0 99 0 - 8.8-17.6 HB3 ASP 120 + H LEU 96 far 0 95 0 - 9.3-13.6 Violated in 20 structures by 1.92 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 5.06 A increased from 4.76 A): 2 out of 12 assignments used, quality = 0.92: HG2 GLN 101 + H LEU 96 OK 90 100 90 100 2.6-6.0 1.8/4101=69, 656/462=64, 3503/1188=61, 4096/1186=52...(14) HB2 PRO 58 + H LEU 396 OK 26 78 45 74 1.5-12.5 3.0/2162=19, 1.8/4254=15, ~3341=13, 3337/4.1=12...(14) HB2 PRO 58 - H LEU 96 poor 20 78 25 - 4.2-8.6 HG3 GLU 60 - H LEU 396 far 4 89 5 - 4.5-18.3 HG3 GLU 60 - H LEU 96 far 0 89 0 - 5.9-12.9 HG2 GLU 114 - H LEU 396 far 0 85 0 - 7.0-18.9 HG2 GLN 101 - H LEU 396 far 0 100 0 - 7.3-16.9 HB2 PRO 98 - H LEU 96 far 0 63 0 - 7.6-9.9 QG GLN 105 - H LEU 96 far 0 60 0 - 7.8-9.8 HB2 PRO 98 - H LEU 396 far 0 63 0 - 9.5-22.4 HG2 GLU 114 - H LEU 96 far 0 85 0 - 9.7-16.1 QG GLN 105 - H LEU 396 far 0 60 0 - 10.0-20.6 Violated in 1 structures by 0.04 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 5.50 A increased from 4.41 A): 2 out of 13 assignments used, quality = 0.83: HG3 GLN 101 + H LEU 96 OK 72 76 95 100 4.3-6.1 4101=74, 3.8/462=71, 1.8/1183=70, 4092/1188=49...(14) HB2 GLN 101 + H LEU 96 OK 39 65 60 100 3.6-6.9 3.0/462=80, 3.0/4101=68, 3.0/1183=59, 3506/1188=43...(12) QB GLU 54 - H LEU 396 far 5 96 5 - 4.6-16.0 HB3 PRO 97 - H LEU 96 far 2 100 3 - 6.0-7.0 HB2 GLU 113 - H LEU 396 far 2 95 3 - 3.2-19.9 HB3 GLU 60 - H LEU 396 far 0 71 0 - 6.2-19.6 HB3 PRO 97 - H LEU 396 far 0 100 0 - 6.5-16.9 HB2 GLN 101 - H LEU 396 far 0 65 0 - 7.8-17.2 HG3 GLN 101 - H LEU 396 far 0 76 0 - 7.9-18.2 HB3 GLU 60 - H LEU 96 far 0 71 0 - 8.3-13.9 QB GLU 54 - H LEU 96 far 0 96 0 - 8.4-10.3 QB GLU 99 - H LEU 96 far 0 90 0 - 9.0-10.2 QB GLU 99 - H LEU 396 far 0 90 0 - 9.8-17.8 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.58: HG LEU 96 + H LEU 96 OK 58 100 60 96 1.6-4.8 3.0/1186=51, 3.0/1187=46, 2.1/1188=40, 2.1/1189=38...(10) QB ALA 61 - H LEU 96 poor 10 81 45 29 2.2-7.8 3310/3.6=19, 919/3.0=7, 1746/1189=6 QB ALA 61 - H LEU 396 far 10 81 13 - 3.6-11.1 HG LEU 96 - H LEU 396 far 0 100 0 - 4.4-13.8 HB2 LEU 122 - H LEU 396 far 0 73 0 - 7.5-20.7 HB3 PRO 109 - H LEU 96 far 0 93 0 - 7.9-14.7 HB3 PRO 109 - H LEU 396 far 0 93 0 - 8.0-17.7 HB2 LEU 122 - H LEU 96 far 0 73 0 - 8.7-14.7 Violated in 11 structures by 0.42 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.62: HB2 LEU 96 + H LEU 96 OK 62 63 100 99 2.1-3.3 3.8=76, 1.8/1187=64, 3.0/1185=47, 3.1/1188=37...(13) HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.3-7.3 HG12 ILE 100 - H LEU 396 far 0 100 0 - 5.5-15.2 HB2 LEU 96 - H LEU 396 far 0 63 0 - 5.8-15.8 QB ALA 63 - H LEU 396 far 0 76 0 - 6.4-16.5 QB ALA 63 - H LEU 96 far 0 76 0 - 7.8-13.3 HB3 LEU 122 - H LEU 396 far 0 100 0 - 9.1-20.6 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 12 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.1-4.0 3.8=96, 1.8/1186=81, 3.0/1185=54, 3.1/1188=44...(16) QD1 ILE 100 - H LEU 396 poor 18 73 25 - 3.4-11.4 QD1 ILE 100 - H LEU 96 far 4 73 5 - 4.0-5.5 QD1 LEU 118 - H LEU 396 far 0 63 0 - 4.9-14.9 QD1 LEU 118 - H LEU 96 far 0 63 0 - 5.2-10.9 QG2 ILE 100 - H LEU 396 far 0 100 0 - 5.5-14.2 HB3 LEU 96 - H LEU 396 far 0 90 0 - 5.5-14.5 QD2 LEU 118 - H LEU 396 far 0 97 0 - 5.8-16.2 QG2 ILE 100 - H LEU 96 far 0 100 0 - 6.2-8.6 QG1 VAL 88 - H LEU 396 far 0 100 0 - 7.0-12.6 QD2 LEU 118 - H LEU 96 far 0 97 0 - 7.5-12.5 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.6-11.8 Violated in 3 structures by 0.04 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 4.49 A increased from 3.78 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 2.1-4.9 2.1/1185=80, 3.1/1186=79, 4.9=77, 3.1/1187=74...(18) QD1 LEU 96 - H LEU 396 far 17 100 18 - 3.9-12.4 Violated in 1 structures by 0.02 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.28 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 1.6-4.3 2.1/1185=77, 3.1/1186=74, 3.1/1187=69, 2.1/1188=68...(25) QD2 LEU 96 - H LEU 396 poor 18 99 45 40 2.3-10.2 3311/3.6=19, 3347=10, 1112/4.5=6, 910/4.1=3...(8) Violated in 1 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.42 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.78: HA PRO 97 + H GLU 99 OK 78 87 100 89 3.7-4.7 2.5/465=50, 2.5/3444=48, 6.5=32, 3403/5.0=16...(7) HA PRO 97 - H GLU 399 far 0 87 0 - 8.0-20.7 HA HIS 51 - H GLU 99 far 0 76 0 - 8.7-14.9 Violated in 1 structures by 0.01 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 11 assignments used, quality = 0.98: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.3-2.9 3.2=100 HG3 GLN 101 - H GLU 99 far 2 90 3 - 3.8-7.6 QB GLU 54 - H GLU 399 far 2 85 3 - 3.5-16.7 HB3 PRO 97 - H GLU 99 far 0 100 0 - 3.9-4.6 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.2-5.1 HB2 GLU 125 - H GLU 99 far 0 78 0 - 4.5-14.0 QB GLU 54 - H GLU 99 far 0 85 0 - 5.3-9.6 HB3 PRO 97 - H GLU 399 far 0 100 0 - 7.2-19.4 QB GLU 99 - H GLU 399 far 0 98 0 - 7.3-18.0 HB2 GLN 101 - H GLU 399 far 0 83 0 - 7.9-20.0 HG3 GLN 101 - H GLU 399 far 0 90 0 - 9.1-21.3 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 8 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.8-2.6 4.3=77, 243/224=49, 416/3.0=47, 6.9/453=17...(10) HG2 GLN 101 - H GLU 99 far 0 97 0 - 5.3-7.3 QG GLU 99 - H GLU 399 far 0 68 0 - 5.9-16.2 HB2 PRO 58 - H GLU 99 far 0 60 0 - 7.7-11.9 HG2 GLU 114 - H GLU 399 far 0 68 0 - 7.7-23.3 HB2 PRO 58 - H GLU 399 far 0 60 0 - 7.9-15.2 HG2 GLN 101 - H GLU 399 far 0 97 0 - 9.3-20.4 HG3 GLU 60 - H GLU 399 far 0 97 0 - 10.0-22.5 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 13 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 3.1-5.1 4.0/224=78, 2034/3.0=70, 1613/4.3=69, 1677/453=59...(15) QD1 ILE 100 + H GLU 99 OK 77 97 80 100 1.9-6.0 3488/224=73, 3489/453=55, 2732/5.8=47, 6.2/1192=46...(14) HB3 LEU 96 - H GLU 99 poor 15 60 25 - 5.3-8.3 QD2 LEU 122 - H GLU 99 far 11 76 15 - 5.4-10.2 QG2 ILE 100 - H GLU 399 far 10 98 10 - 5.0-13.7 QD1 ILE 100 - H GLU 399 far 5 97 5 - 4.5-12.5 QD2 LEU 122 - H GLU 399 far 4 76 5 - 5.0-17.1 QD2 LEU 118 - H GLU 399 far 2 73 3 - 4.4-18.6 QD1 LEU 122 - H GLU 399 far 0 78 0 - 5.9-15.9 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.0-7.0 QD1 LEU 122 - H GLU 99 far 0 78 0 - 6.1-8.9 QQG VAL 104 - H GLU 399 far 0 85 0 - 6.9-14.2 HB3 LEU 96 - H GLU 399 far 0 60 0 - 8.7-17.3 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 10 assignments used, quality = 0.96: HG2 GLN 101 + HE21 GLN 101 OK 96 100 100 96 2.1-3.5 3.5=80, 656/3523=23, 3.0/1196=19, 3503/1201=18...(14) HB2 PRO 58 - HE21 GLN 401 lone 2 78 33 9 2.2-14.5 2132/1658=2, 1183/452=2, 3337/3364=2, 3324/3355=1 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 5.3-7.1 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 5.4-10.9 HG2 GLU 114 - HE21 GLN 401 far 0 85 0 - 5.5-21.8 QG GLN 105 - HE21 GLN 101 far 0 60 0 - 5.8-8.0 HG2 GLN 101 - HE21 GLN 401 far 0 100 0 - 6.9-19.4 HG3 GLU 60 - HE21 GLN 401 far 0 89 0 - 7.4-21.1 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 8.7-14.5 HB2 PRO 98 - HE21 GLN 401 far 0 63 0 - 9.5-24.7 Violated in 2 structures by 0.04 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 59 + HE21 GLN 401 far 0 100 0 - 5.9-21.7 QB GLU 90 + HE21 GLN 101 far 0 60 0 - 9.7-12.9 Violated in 20 structures by 4.39 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.61 A increased from 3.40 A): 2 out of 11 assignments used, quality = 0.99: HG3 GLN 101 + HE21 GLN 101 OK 97 97 100 100 2.1-3.6 3.5=100 HB2 GLN 101 + HE21 GLN 101 OK 72 99 75 96 2.4-4.4 3.0/1194=60, 4.5=53, 3.0/3523=32, ~477=21...(13) HB3 PRO 58 - HE21 GLN 401 poor 19 97 20 - 3.4-15.2 HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.6-7.2 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 5.7-12.0 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 6.2-19.1 HB2 GLN 101 - HE21 GLN 401 far 0 99 0 - 6.3-19.5 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 7.3-9.3 QB GLU 99 - HE21 GLN 401 far 0 87 0 - 7.4-19.3 HG3 GLN 101 - HE21 GLN 401 far 0 97 0 - 7.9-20.6 HB2 GLU 125 - HE21 GLN 101 far 0 100 0 - 9.7-17.7 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 4.50 A increased from 3.79 A): 1 out of 16 assignments used, quality = 0.87: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 1.8-4.6 4.5=100 HG LEU 93 - HE21 GLN 101 far 8 63 13 - 3.3-8.8 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 5.5-19.8 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 5.6-8.1 HB VAL 104 - HE21 GLN 401 far 0 100 0 - 5.9-19.6 QB ARG 123 - HE21 GLN 401 far 0 100 0 - 6.0-20.5 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 7.0-9.3 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 7.7-13.9 HB3 GLN 101 - HE21 GLN 401 far 0 87 0 - 7.7-21.3 HG LEU 93 - HE21 GLN 401 far 0 63 0 - 7.9-21.6 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 8.6-11.6 HB2 ARG 103 - HE21 GLN 401 far 0 65 0 - 8.7-21.6 HB2 GLU 53 - HE21 GLN 401 far 0 100 0 - 9.6-20.4 HB2 LEU 65 - HE21 GLN 101 far 0 78 0 - 9.8-14.8 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 9.8-13.2 HB3 PRO 98 - HE21 GLN 401 far 0 83 0 - 9.9-24.8 Violated in 2 structures by 0.03 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.91: HB2 LEU 96 + HE21 GLN 101 OK 91 93 98 100 1.5-4.6 1206/1.7=54, 3.1/1201=43, 4096/1194=40, 4090/3.5=37...(16) HG12 ILE 100 - HE21 GLN 401 far 8 85 10 - 3.7-17.3 HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 5.0-6.8 HB2 LEU 96 - HE21 GLN 401 far 0 93 0 - 5.4-18.2 HB3 LEU 122 - HE21 GLN 401 far 0 97 0 - 7.9-22.5 QB ALA 63 - HE21 GLN 401 far 0 98 0 - 8.6-18.9 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.7-13.3 Violated in 1 structures by 0.06 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.26: HB3 LEU 93 + HE21 GLN 101 OK 26 71 48 77 3.5-8.6 5.9/455=47, 3.1/3291=26, 2.9/1865=25, 3320/1201=17 QB ALA 115 - HE21 GLN 401 far 17 97 18 - 4.2-14.6 QB ALA 115 - HE21 GLN 101 far 0 97 0 - 5.9-9.5 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 7.7-17.6 HB3 LEU 93 - HE21 GLN 401 far 0 71 0 - 8.5-20.9 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 9.5-12.5 Violated in 16 structures by 1.18 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.60 A increased from 4.33 A): 3 out of 14 assignments used, quality = 0.91: HB3 LEU 96 + HE21 GLN 101 OK 76 78 98 100 1.7-5.0 1.8/1198=84, 3599/3.5=74, 3.1/1201=48, ~1206=48...(17) QQG VAL 104 + HE21 GLN 101 OK 44 68 68 95 4.5-6.0 3596/1194=47, 3501/3523=38, 3591/1201=33, 4093/3.5=25...(13) QD1 ILE 100 + HE21 GLN 101 OK 29 87 35 97 3.6-6.1 2725/3.5=36, 4114/58=30, 3472/1202=29, 3489/481=26...(15) QD1 ILE 100 - HE21 GLN 401 poor 15 87 35 51 1.5-12.7 3485/58=30, 3472/1202=9, 3.0/1675=9, ~1206=6...(7) QG2 ILE 100 - HE21 GLN 401 poor 10 100 23 43 3.1-15.3 3449/3436=24, 1675=10, 3465/3350=5, ~1206=4...(6) QD2 LEU 118 - HE21 GLN 401 far 9 89 10 - 3.5-18.0 HB3 LEU 96 - HE21 GLN 401 far 6 78 8 - 4.5-16.8 QQG VAL 104 - HE21 GLN 401 far 5 68 8 - 4.8-14.4 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 6.0-17.5 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 6.1-8.4 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.5-11.0 QG1 VAL 88 - HE21 GLN 401 far 0 98 0 - 8.8-15.3 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 9.0-12.3 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 9.3-12.9 Violated in 1 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 1.5-4.8 3.1/1198=74, 3503/1194=71, 4092/3.5=63, 3331/3523=56...(24) QD1 LEU 96 + HE21 GLN 401 OK 22 100 35 62 3.8-14.3 239/58=34, 2.1/1202=15, 1209/1.7=14, 3355=8...(7) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 1.5-5.5 3.1/1198=86, 2.1/1201=74, 3505/1194=60, 3502/3523=53...(24) QD2 LEU 96 + HE21 GLN 401 OK 29 92 43 75 1.9-12.1 240/58=41, 2.1/1201=16, ~1209=14, 3350=9...(15) Violated in 0 structures by 0.00 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.75 A increased from 3.53 A): 1 out of 12 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.2-3.7 3.5=100 HB2 PRO 58 - HE22 GLN 401 lone 2 90 33 6 1.8-16.1 1194/1.7=2, 3324/1209=2 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 5.2-8.1 HG2 GLU 114 - HE22 GLN 401 far 0 95 0 - 5.2-23.0 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 5.6-7.4 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 6.2-12.5 HG2 GLN 101 - HE22 GLN 401 far 0 100 0 - 6.4-20.9 HG3 GLU 60 - HE22 GLN 401 far 0 76 0 - 7.9-22.6 HG2 GLU 60 - HE22 GLN 401 far 0 60 0 - 8.0-23.2 QG GLN 105 - HE22 GLN 401 far 0 76 0 - 9.5-23.9 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 9.6-15.8 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 4.18 A increased from 3.72 A): 2 out of 10 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 2.5-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 85 95 90 99 3.0-4.7 4.5=82, ~1194=48, 3.0/477=39, 4098/3.5=36...(13) HB2 GLU 113 - HE22 GLN 401 far 0 65 0 - 4.9-23.9 HB2 GLN 101 - HE22 GLN 401 far 0 95 0 - 5.4-21.1 HB3 PRO 97 - HE22 GLN 401 far 0 98 0 - 5.6-20.8 QB GLU 54 - HE22 GLN 401 far 0 68 0 - 6.5-19.4 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.5-8.7 HG3 GLN 101 - HE22 GLN 401 far 0 98 0 - 7.5-22.1 QB GLU 99 - HE22 GLN 401 far 0 100 0 - 7.5-20.9 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.61 A increased from 4.34 A): 1 out of 12 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.4-4.4 4.5=100 HG LEU 118 - HE22 GLN 401 far 12 100 13 - 1.2-20.8 HB2 LEU 93 - HE22 GLN 101 far 2 100 3 - 4.5-7.7 HB3 GLU 113 - HE22 GLN 401 far 2 90 3 - 3.5-24.1 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 6.5-23.7 HB3 GLN 101 - HE22 GLN 401 far 0 90 0 - 7.0-22.9 HB3 PRO 112 - HE22 GLN 401 far 0 68 0 - 7.8-19.2 HB2 LEU 93 - HE22 GLN 401 far 0 100 0 - 8.5-22.1 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 8.8-12.1 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 9.5-13.7 HB3 ARG 103 - HE22 GLN 401 far 0 87 0 - 9.6-24.9 HB2 LEU 65 - HE22 GLN 101 far 0 96 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.93 A increased from 4.64 A): 1 out of 6 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 1.7-5.0 1198/1.7=90, 4096/3.5=50, 4090/3.5=46, 3.1/1209=44...(17) HG12 ILE 100 - HE22 GLN 401 poor 10 96 35 30 3.6-19.0 3468/1209=9, ~1675=8, ~1200=6, 2.1/1208=4...(6) HB2 LEU 96 - HE22 GLN 401 far 6 81 8 - 4.8-19.7 HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.2-8.0 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 7.5-24.2 QB ALA 63 - HE22 GLN 401 far 0 90 0 - 9.1-20.1 Violated in 2 structures by 0.01 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 115 - HE22 GLN 401 poor 9 100 33 29 3.0-15.7 982/482=22, 1679/1209=8 QB ALA 115 - HE22 GLN 101 far 0 100 0 - 6.4-9.8 HG LEU 62 - HE22 GLN 401 far 0 99 0 - 7.3-19.0 Violated in 8 structures by 0.75 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 5.50 A increased from 4.92 A): 1 out of 11 assignments used, quality = 0.72: HB3 LEU 96 + HE22 GLN 101 OK 72 90 80 100 2.5-6.4 3599/3.5=92, 1.8/1206=82, ~1198=82, 3.1/1209=53...(20) QD1 ILE 100 - HE22 GLN 101 poor 19 73 28 94 4.8-7.6 2725/3.5=36, 6.9/477=36, 3489/6.7=31, 2725/4.5=28...(11) QD1 LEU 118 - HE22 GLN 401 poor 16 63 25 - 3.1-17.5 HB3 LEU 96 - HE22 GLN 401 poor 13 90 33 44 4.1-18.4 3.1/1209=16, ~1202=13, ~1201=11, ~3350=5...(7) QD2 LEU 118 - HE22 GLN 401 far 12 97 13 - 2.2-19.2 QG2 ILE 100 - HE22 GLN 401 poor 10 100 33 30 3.6-16.7 1675/1.7=17, 3.2/1206=8, ~1200=6, 4292/1209=1 QD1 ILE 100 - HE22 GLN 401 poor 8 73 35 32 1.6-14.1 ~1675=11, 2.1/1206=10, 1200/1.7=8, ~1200=4...(6) QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 7.2-8.7 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 7.7-10.5 QG1 VAL 88 - HE22 GLN 401 far 0 100 0 - 8.8-16.2 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 9.9-12.3 Violated in 12 structures by 0.29 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.50 A increased from 5.28 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 2.9-5.9 3503/3.5=85, 4092/3.5=79, 1201/1.7=76, 3.1/1206=69...(24) QD1 LEU 96 + HE22 GLN 401 OK 29 99 43 68 3.0-15.6 1679/1207=38, 1201/1.7=16, ~1202=15, 3.1/1208=7...(9) Violated in 0 structures by 0.00 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.0-2.2 2.9=97, 1794/230=36, 1793/457=18, 5.6/1214=14...(11) HB3 LEU 118 - H ALA 402 far 0 97 0 - 5.0-21.0 HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.28 A increased from 4.03 A): 2 out of 10 assignments used, quality = 0.94: QQG VAL 104 + H ALA 102 OK 92 96 98 99 3.7-4.2 1586/2.9=56, 3597/3.6=53, 5.4/230=41, 5.7/1210=38...(17) QD1 ILE 100 + H ALA 102 OK 24 100 25 97 3.5-6.4 3489/467=51, 4.2/3497=29, 2725/3533=27, 2725/4104=26...(15) QD2 LEU 122 - H ALA 102 far 9 90 10 - 4.7-9.2 QG2 ILE 100 - H ALA 402 far 5 90 5 - 3.9-15.5 QG2 ILE 100 - H ALA 102 far 5 90 5 - 4.7-6.0 QD1 ILE 100 - H ALA 402 far 0 100 0 - 5.0-13.7 QD1 LEU 122 - H ALA 102 far 0 92 0 - 5.0-7.1 QD2 LEU 122 - H ALA 402 far 0 90 0 - 5.7-18.8 QQG VAL 104 - H ALA 402 far 0 96 0 - 6.4-15.9 QD1 LEU 122 - H ALA 402 far 0 92 0 - 6.5-17.1 Violated in 0 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.50 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.84: QD1 LEU 96 + H ALA 102 OK 84 93 90 100 4.6-6.1 3331/3.6=83, 4065/1214=72, 4092/4104=66, 4062/4.4=66...(17) QD1 LEU 96 - H ALA 402 far 0 93 0 - 7.9-16.3 Violated in 11 structures by 0.20 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.63 A increased from 3.23 A): 2 out of 13 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 100 100 100 100 2.2-3.6 1.8/1214=78, 3533=69, 3535/457=42, 3.0/4104=39...(17) HG3 GLN 101 + H ALA 102 OK 55 100 55 99 1.8-4.7 3.0/1214=59, 4104=47, 3.0/3533=46, 4089/3.6=46...(13) HB2 GLU 125 - H ALA 102 far 2 100 3 - 4.1-14.1 QB GLU 99 - H ALA 102 far 0 97 0 - 5.6-6.2 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.6-8.4 QB GLU 99 - H ALA 402 far 0 97 0 - 6.9-19.5 QG PRO 126 - H ALA 402 far 0 97 0 - 7.3-24.2 QG PRO 126 - H ALA 102 far 0 97 0 - 7.5-15.3 HB3 PRO 58 - H ALA 402 far 0 87 0 - 8.4-17.4 HB3 PRO 58 - H ALA 102 far 0 87 0 - 8.7-13.7 HB2 GLU 125 - H ALA 402 far 0 100 0 - 8.8-24.6 HB3 PRO 97 - H ALA 402 far 0 78 0 - 9.1-20.0 HB2 GLN 101 - H ALA 402 far 0 100 0 - 10.0-21.3 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 14 assignments used, quality = 0.92: HB3 GLN 101 + H ALA 102 OK 92 97 98 97 2.0-3.2 3530=53, 1.8/3533=52, 3531/457=38, 3.0/4104=34...(13) HB3 ARG 103 - H ALA 102 far 2 73 3 - 3.8-6.5 HB3 GLU 125 - H ALA 102 far 0 100 0 - 5.0-13.4 HB VAL 104 - H ALA 102 far 0 71 0 - 5.0-7.3 HG LEU 118 - H ALA 402 far 0 99 0 - 6.2-19.8 HG LEU 122 - H ALA 402 far 0 99 0 - 6.3-22.1 HB3 GLU 113 - H ALA 402 far 0 78 0 - 7.0-24.9 HG LEU 122 - H ALA 102 far 0 99 0 - 7.5-9.7 HB3 GLU 125 - H ALA 402 far 0 100 0 - 7.6-24.2 HB2 LEU 93 - H ALA 102 far 0 97 0 - 7.9-11.2 HB VAL 104 - H ALA 402 far 0 71 0 - 8.9-21.9 HG LEU 118 - H ALA 102 far 0 99 0 - 9.2-11.3 HB3 GLN 101 - H ALA 402 far 0 97 0 - 9.4-23.0 HB3 ARG 103 - H ALA 402 far 0 73 0 - 9.6-24.0 Violated in 0 structures by 0.00 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.97 A increased from 3.35 A): 1 out of 9 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 1.6-3.7 3605=97, 2.1/1216=93, 460/3.0=72, 5.3/1219=36...(13) HG2 GLN 101 - H GLN 105 far 7 89 8 - 4.4-6.7 HB2 PRO 58 - H GLN 405 far 0 100 0 - 5.8-16.9 HG2 GLU 114 - H GLN 405 far 0 100 0 - 6.8-25.8 QG GLN 105 - H GLN 405 far 0 98 0 - 7.8-26.0 HB2 PRO 58 - H GLN 105 far 0 100 0 - 7.9-12.6 HB2 PRO 98 - H GLN 105 far 0 99 0 - 8.5-10.3 HB2 PRO 98 - H GLN 405 far 0 99 0 - 8.9-26.2 HG2 GLU 114 - H GLN 105 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 13 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.0-2.7 3.2=72, 2.1/3605=36, 3600/3.5=27, 1587/513=23...(9) QB GLU 114 - H GLN 405 far 0 90 0 - 4.1-21.8 HG2 PRO 109 - H GLN 105 far 0 99 0 - 4.7-8.2 HB2 LEU 118 - H GLN 405 far 0 76 0 - 5.2-23.0 HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.6-9.0 HB3 PRO 58 - H GLN 405 far 0 76 0 - 6.2-17.2 QG PRO 126 - H GLN 405 far 0 57 0 - 7.0-26.4 QB GLU 114 - H GLN 105 far 0 90 0 - 8.1-11.4 HB3 PRO 58 - H GLN 105 far 0 76 0 - 8.1-13.3 HG3 PRO 98 - H GLN 405 far 0 100 0 - 8.5-25.3 QB GLN 59 - H GLN 405 far 0 96 0 - 8.5-19.2 QB GLN 105 - H GLN 405 far 0 100 0 - 8.9-26.2 QB GLN 59 - H GLN 105 far 0 96 0 - 9.1-16.4 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 13 assignments used, quality = 0.00: QB ARG 123 + H GLN 405 far 0 60 0 - 4.2-22.0 HG LEU 93 + H GLN 105 far 0 99 0 - 4.2-7.6 HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.7-6.8 HB2 PRO 109 + H GLN 105 far 0 96 0 - 6.7-10.1 HB2 GLU 113 + H GLN 405 far 0 93 0 - 7.7-23.2 HB2 PRO 109 + H GLN 405 far 0 96 0 - 8.1-24.7 HB3 PRO 98 + H GLN 105 far 0 93 0 - 8.8-10.4 HB3 PRO 126 + H GLN 405 far 0 81 0 - 8.9-29.8 HB3 PRO 98 + H GLN 405 far 0 93 0 - 9.0-26.3 HB3 PRO 126 + H GLN 105 far 0 81 0 - 9.0-20.0 QB ARG 123 + H GLN 105 far 0 60 0 - 9.3-11.9 HB2 ARG 103 + H GLN 405 far 0 99 0 - 9.5-24.3 HG LEU 93 + H GLN 405 far 0 99 0 - 10.0-26.8 Violated in 20 structures by 1.39 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.30 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 102 + H GLN 105 OK 97 97 100 100 4.7-5.7 2.1/513=97, 1794/495=74, ~1587=62, 5.7/1219=59...(12) Violated in 1 structures by 0.02 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 10 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.5-2.9 3.5=79, 3.2/637=50, 3601/3.0=47, 1.9/3577=45...(16) QD1 LEU 122 - H GLN 105 far 0 99 0 - 3.9-6.8 QD2 LEU 122 - H GLN 105 far 0 98 0 - 4.4-8.1 QD1 ILE 100 - H GLN 105 far 0 100 0 - 4.7-8.1 QD1 LEU 122 - H GLN 405 far 0 99 0 - 5.9-19.0 QD1 ILE 100 - H GLN 405 far 0 100 0 - 6.0-14.9 QQG VAL 104 - H GLN 405 far 0 100 0 - 6.2-17.3 QG2 ILE 100 - H GLN 405 far 0 76 0 - 6.4-16.8 QD2 LEU 122 - H GLN 405 far 0 98 0 - 6.6-19.2 QG2 ILE 100 - H GLN 105 far 0 76 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + H GLN 105 OK 94 99 95 100 3.9-6.0 3359=97, 3591/1219=97, 3589/3577=74, 3318/3295=73...(9) QD1 LEU 96 - H GLN 405 far 0 99 0 - 7.8-17.7 Violated in 6 structures by 0.06 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 8 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLN 101 - HE21 GLN 105 poor 19 97 30 64 1.9-5.6 ~1229=23, 1228/1.7=18, 6.1/1223=12, ~4100=12...(7) HB2 PRO 58 - HE21 GLN 405 far 0 98 0 - 4.0-16.6 HG2 GLU 114 - HE21 GLN 405 far 0 99 0 - 4.9-24.1 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 6.1-9.0 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 7.4-12.4 QG GLN 105 - HE21 GLN 405 far 0 90 0 - 9.7-25.4 HG2 GLU 114 - HE21 GLN 105 far 0 99 0 - 9.9-13.5 Violated in 2 structures by 0.01 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 18 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.4-4.0 4.0=100 HB2 GLN 101 - HE21 GLN 105 poor 13 63 20 - 3.3-6.7 QB GLU 114 - HE21 GLN 405 far 5 60 8 - 2.6-20.1 HB3 PRO 58 - HE21 GLN 405 far 0 97 0 - 4.9-17.1 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 5.3-9.7 QG PRO 126 - HE21 GLN 405 far 0 89 0 - 6.8-25.9 HB2 GLU 125 - HE21 GLN 405 far 0 68 0 - 6.8-26.1 HG3 PRO 97 - HE21 GLN 405 far 0 92 0 - 7.3-20.6 HG2 PRO 109 - HE21 GLN 405 far 0 81 0 - 7.9-24.5 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 8.1-13.3 HB2 GLU 125 - HE21 GLN 105 far 0 68 0 - 8.1-16.6 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 8.3-11.2 HB2 PRO 112 - HE21 GLN 405 far 0 95 0 - 8.4-19.5 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 8.6-19.4 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.0-13.5 HB2 GLN 101 - HE21 GLN 405 far 0 63 0 - 9.4-21.9 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.5-12.7 QB GLN 105 - HE21 GLN 405 far 0 97 0 - 9.8-25.6 Violated in 1 structures by 0.01 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 102 + HE21 GLN 105 OK 84 87 98 100 3.7-6.0 2.1/496=91, ~1588=66, ~497=62, 1218/6.5=39...(8) QB ALA 115 - HE21 GLN 405 poor 17 76 23 - 4.5-17.4 QB ALA 115 - HE21 GLN 105 lone 4 76 33 14 4.6-8.1 1681/7.2=13 QB ALA 102 - HE21 GLN 405 far 0 87 0 - 9.7-22.7 Violated in 2 structures by 0.03 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.93 A increased from 4.38 A): 1 out of 11 assignments used, quality = 0.89: QD1 LEU 93 + HE21 GLN 105 OK 89 89 100 100 2.5-5.2 3273/2.3=82, 1230/1.7=81, 2.1/1342=73, 3297=73...(8) QD1 LEU 118 - HE21 GLN 105 far 16 93 18 - 5.0-7.2 HB3 LEU 96 - HE21 GLN 105 far 5 100 5 - 4.3-9.4 QG2 ILE 100 - HE21 GLN 405 far 4 87 5 - 3.4-17.3 QD2 LEU 118 - HE21 GLN 405 lone 1 100 30 3 2.8-18.7 1230/1.7=1 QD1 LEU 118 - HE21 GLN 405 lone 1 93 28 2 4.2-19.7 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 6.8-9.8 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 7.4-10.2 QD1 LEU 93 - HE21 GLN 405 far 0 89 0 - 8.0-21.3 HB3 LEU 96 - HE21 GLN 405 far 0 100 0 - 8.5-19.3 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 9.8-14.9 Violated in 2 structures by 0.02 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 11 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.3-3.0 4.0=100 QG PRO 126 - H GLY 406 far 2 73 3 - 4.8-28.0 HB2 LEU 118 - H GLY 106 far 0 60 0 - 5.3-9.1 QB GLU 114 - H GLY 406 far 0 78 0 - 5.4-23.6 HG2 PRO 109 - H GLY 106 far 0 93 0 - 5.6-8.5 HB2 LEU 118 - H GLY 406 far 0 60 0 - 6.9-25.2 HG3 PRO 98 - H GLY 406 far 0 97 0 - 8.7-26.2 QG PRO 126 - H GLY 106 far 0 73 0 - 8.8-17.5 QB GLU 114 - H GLY 106 far 0 78 0 - 8.9-12.4 HB3 PRO 58 - H GLY 406 far 0 89 0 - 9.1-19.4 QB GLN 105 - H GLY 406 far 0 100 0 - 9.2-27.7 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 7 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 3.8-4.7 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 6.9-9.3 QG GLN 105 - H GLY 406 far 0 76 0 - 7.6-27.5 HG2 GLU 114 - H GLY 406 far 0 95 0 - 8.3-27.2 HB2 PRO 58 - H GLY 406 far 0 90 0 - 8.6-19.0 HB2 PRO 98 - H GLY 406 far 0 78 0 - 8.8-27.4 HG2 GLU 114 - H GLY 106 far 0 95 0 - 9.8-12.3 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 9 assignments used, quality = 0.94: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 41 97 55 77 1.8-5.8 1.8/1229=41, 4106=19, 1221/1.7=15, 6.9/497=14...(7) HB2 PRO 58 - HE22 GLN 405 far 2 98 3 - 3.0-17.1 HG2 GLU 114 - HE22 GLN 405 far 0 99 0 - 5.2-25.3 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 5.9-12.4 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 6.9-10.3 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 8.4-13.7 HG2 GLN 101 - HE22 GLN 405 far 0 97 0 - 8.6-21.8 QG GLN 105 - HE22 GLN 405 far 0 90 0 - 9.4-25.5 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 1 out of 13 assignments used, quality = 0.49: HG3 GLN 101 + HE22 GLN 105 OK 49 97 73 70 1.8-5.2 4100=34, 1.8/1228=28, 6.9/497=20, ~1221=12 HB2 GLN 101 - HE22 GLN 105 poor 20 99 33 61 3.3-7.0 5.9/497=25, 3.0/1228=23, 3.0/4100=22, ~1221=9 HB3 PRO 58 - HE22 GLN 405 far 2 97 3 - 3.9-17.5 HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 6.5-12.7 QB GLU 99 - HE22 GLN 405 far 0 87 0 - 7.2-20.5 HB2 GLU 125 - HE22 GLN 405 far 0 100 0 - 7.3-27.4 QG PRO 126 - HE22 GLN 405 far 0 100 0 - 8.0-27.1 HB2 GLN 101 - HE22 GLN 405 far 0 99 0 - 8.2-21.6 HG3 GLN 101 - HE22 GLN 405 far 0 97 0 - 8.6-23.4 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.6-11.6 HB2 GLU 125 - HE22 GLN 105 far 0 100 0 - 9.1-16.8 HB3 PRO 97 - HE22 GLN 405 far 0 60 0 - 9.3-19.8 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.3-12.2 Violated in 1 structures by 0.04 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 12 assignments used, quality = 0.89: QD1 LEU 93 + HE22 GLN 105 OK 89 89 100 100 2.1-4.7 3273/2.3=79, 1224/1.7=72, 2.1/1231=68, ~1342=51...(8) HB3 LEU 96 - HE22 GLN 105 far 12 100 13 - 4.7-8.5 QD1 LEU 118 - HE22 GLN 405 far 12 93 13 - 4.0-19.1 QD1 LEU 118 - HE22 GLN 105 lone 4 93 23 18 4.6-8.0 3941/8.2=17 QG2 ILE 100 - HE22 GLN 405 far 2 87 3 - 3.4-17.5 QD2 LEU 118 - HE22 GLN 405 lone 1 100 33 3 2.9-19.8 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 6.2-10.5 HB3 LEU 96 - HE22 GLN 405 far 0 100 0 - 7.0-18.9 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 7.2-9.6 QD1 LEU 93 - HE22 GLN 405 far 0 89 0 - 7.5-20.6 QG1 VAL 88 - HE22 GLN 405 far 0 97 0 - 9.6-16.2 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.8-14.2 Violated in 1 structures by 0.02 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 1.8-5.3 2.1/1230=79, 1342/1.7=72, ~3273=67, ~1224=59...(10) QD2 LEU 93 - HE22 GLN 405 far 0 100 0 - 5.9-19.9 QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 7.1-11.9 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 9.0-20.3 Violated in 1 structures by 0.02 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 4.22 A increased from 3.55 A): 1 out of 2 assignments used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 1.7-4.1 2.1/1233=93, 4.4=90, 4.5/491=51, 3588/528=34...(16) QG GLN 107 - H GLN 407 far 0 99 0 - 6.0-24.6 Violated in 0 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 7 assignments used, quality = 0.72: QB GLN 107 + H GLN 107 OK 72 73 100 99 2.0-2.5 3.3=94, 2.1/1232=41, 4.0/491=33, 6.3/490=13...(10) QG GLU 125 - H GLN 107 far 0 85 0 - 6.9-15.9 QB GLN 107 - H GLN 407 far 0 73 0 - 7.7-25.1 QG GLU 125 - H GLN 407 far 0 85 0 - 8.3-24.9 QG GLU 99 - H GLN 407 far 0 92 0 - 8.6-18.9 HB2 PRO 126 - H GLN 107 far 0 97 0 - 8.7-22.1 HB2 PRO 126 - H GLN 407 far 0 97 0 - 9.9-31.0 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 14 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 4.2-6.0 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.3-7.9 HB2 PRO 109 + H GLN 107 far 0 92 0 - 5.4-7.4 QB ARG 123 + H GLN 407 far 0 100 0 - 6.4-22.1 HG LEU 93 + H GLN 107 far 0 81 0 - 6.9-10.1 HB3 PRO 98 + H GLN 407 far 0 95 0 - 6.9-26.2 HB3 GLN 101 + H GLN 107 far 0 71 0 - 8.0-9.9 HB3 PRO 126 + H GLN 107 far 0 99 0 - 8.3-21.4 HB3 GLN 101 + H GLN 407 far 0 71 0 - 8.8-24.9 HB2 PRO 109 + H GLN 407 far 0 92 0 - 9.0-26.7 QB ARG 123 + H GLN 107 far 0 100 0 - 9.5-13.2 HB VAL 104 + H GLN 407 far 0 97 0 - 9.8-25.5 HG LEU 93 + H GLN 407 far 0 81 0 - 9.9-28.1 HB3 PRO 126 + H GLN 407 far 0 99 0 - 9.9-30.8 Violated in 20 structures by 1.36 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.21 A increased from 3.96 A): 2 out of 11 assignments used, quality = 0.75: QQG VAL 104 + H GLN 107 OK 67 68 100 98 3.4-4.3 2.3/528=65, 3.5/509=43, 5.6/490=34, 3600/6.2=28...(13) QD2 LEU 118 + H GLN 107 OK 24 89 28 98 4.1-5.9 3933/3.3=61, 3934/1232=46, ~3935=40, 3938/528=33...(12) QD1 LEU 122 - H GLN 107 poor 12 60 48 40 3.3-7.0 4007/530=20, 452/528=10, 1240/6.6=10, 3609/2.6=6 QD2 LEU 118 - H GLN 407 far 2 89 3 - 4.6-21.4 QQG VAL 104 - H GLN 407 far 0 68 0 - 7.7-18.2 QD1 LEU 122 - H GLN 407 far 0 60 0 - 7.9-20.0 QD1 ILE 100 - H GLN 107 far 0 87 0 - 8.0-10.4 QG2 ILE 100 - H GLN 107 far 0 100 0 - 8.8-10.6 QD1 ILE 100 - H GLN 407 far 0 87 0 - 9.0-15.8 HB3 LEU 96 - H GLN 107 far 0 78 0 - 9.4-13.4 QG2 ILE 100 - H GLN 407 far 0 100 0 - 9.7-17.5 Violated in 0 structures by 0.00 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.4-3.5 2.3=100 QG GLN 107 - HE21 GLN 407 far 0 99 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 6 assignments used, quality = 0.00: QG GLU 125 + HE21 GLN 107 far 3 68 5 - 4.0-13.7 HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 6.8-18.5 QG GLU 99 + HE21 GLN 407 far 0 99 0 - 7.6-17.0 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 9.0-11.2 HB2 PRO 126 + HE21 GLN 407 far 0 87 0 - 9.7-30.2 QG GLU 125 + HE21 GLN 407 far 0 68 0 - 9.9-23.6 Violated in 20 structures by 4.08 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 5.00 A increased from 4.21 A): 2 out of 11 assignments used, quality = 0.91: HB2 ARG 103 + HE21 GLN 107 OK 73 83 95 93 2.9-5.2 3.0/507=70, 6.2/489=40, 5.2/1240=34, 1243/1.7=31 HB VAL 104 + HE21 GLN 107 OK 66 97 68 100 3.7-6.3 3.0/489=78, 1.9/1240=60, ~488=56, ~3588=47...(12) HB3 PRO 98 - HE21 GLN 407 far 7 95 8 - 4.7-24.5 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 6.2-18.3 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 6.2-8.5 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 7.3-10.2 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 8.0-11.9 QB ARG 123 - HE21 GLN 407 far 0 100 0 - 8.3-20.7 HB3 GLN 101 - HE21 GLN 407 far 0 71 0 - 8.4-23.6 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.4-10.4 HB3 PRO 126 - HE21 GLN 407 far 0 99 0 - 8.9-28.7 Violated in 0 structures by 0.00 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 5.50 A increased from 4.93 A): 1 out of 4 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 2.2-5.6 3586/489=64, ~3936=64, ~3934=63, 3.1/3920=43...(10) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.1-7.7 QB ALA 102 - HE21 GLN 407 far 0 97 0 - 7.9-21.8 HB3 LEU 118 - HE21 GLN 407 far 0 97 0 - 9.7-23.0 Violated in 5 structures by 0.02 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 1 out of 10 assignments used, quality = 0.28: QQG VAL 104 + HE21 GLN 107 OK 28 68 43 97 2.7-5.2 2.3/489=53, ~488=37, ~3588=30, 4.5/507=30...(15) QD1 LEU 122 - HE21 GLN 107 poor 18 60 98 31 1.7-4.1 3559/507=12, 452/489=10, 3543/1238=6, 3609/506=3...(6) QD2 LEU 118 - HE21 GLN 107 far 2 89 3 - 3.7-6.4 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 6.7-9.2 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 7.0-8.6 QD2 LEU 118 - HE21 GLN 407 far 0 89 0 - 8.1-20.3 QQG VAL 104 - HE21 GLN 407 far 0 68 0 - 8.8-17.1 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 9.1-12.6 QG2 ILE 100 - HE21 GLN 407 far 0 100 0 - 9.2-16.1 QD1 ILE 100 - HE21 GLN 407 far 0 87 0 - 9.5-14.6 Violated in 15 structures by 0.55 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 125 + HE22 GLN 107 far 2 68 3 - 4.5-13.5 QG GLU 99 + HE22 GLN 407 far 0 99 0 - 7.2-17.3 HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 8.5-18.8 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 8.8-11.3 QG GLU 125 + HE22 GLN 407 far 0 68 0 - 9.0-24.0 Violated in 20 structures by 3.93 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.2-3.4 2.3=100 QG GLN 107 - HE22 GLN 407 far 0 92 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 5.41 A increased from 4.55 A): 2 out of 13 assignments used, quality = 0.99: HB VAL 104 + HE22 GLN 107 OK 97 97 100 100 3.4-5.6 3.0/488=85, ~489=64, 4.4/512=58, ~3588=55...(12) HB2 ARG 103 + HE22 GLN 107 OK 75 83 98 93 2.6-6.0 ~507=59, 1238/1.7=47, 6.2/488=46, 7.6/512=30 HB3 PRO 98 - HE22 GLN 407 far 5 95 5 - 4.1-23.7 HB2 PRO 109 - HE22 GLN 107 far 2 92 3 - 6.0-8.1 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 7.3-10.0 HB3 GLN 101 - HE22 GLN 407 far 0 71 0 - 7.4-22.5 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 7.4-10.9 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 7.8-18.6 QB ARG 123 - HE22 GLN 407 far 0 100 0 - 8.1-20.8 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.5-9.9 HG LEU 93 - HE22 GLN 407 far 0 81 0 - 9.4-25.9 HB VAL 104 - HE22 GLN 407 far 0 97 0 - 9.9-22.9 HB3 PRO 126 - HE22 GLN 407 far 0 99 0 - 10.0-28.9 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 4.09 A increased from 3.85 A): 2 out of 9 assignments used, quality = 0.77: QD1 LEU 118 + HE22 GLN 107 OK 60 63 98 98 2.1-4.1 3936/2.3=48, ~3934=47, 3935/3.8=37, 3941/488=29...(13) QD2 LEU 118 + HE22 GLN 107 OK 43 97 45 99 3.9-5.8 3934/2.3=74, 3933/3.8=56, ~3936=47, 3938/488=32...(13) QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 6.7-8.9 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 7.3-8.8 QD2 LEU 118 - HE22 GLN 407 far 0 97 0 - 7.3-19.4 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.1-11.9 QG2 ILE 100 - HE22 GLN 407 far 0 100 0 - 8.7-16.5 QD1 ILE 100 - HE22 GLN 407 far 0 73 0 - 9.1-14.5 QD1 LEU 118 - HE22 GLN 407 far 0 63 0 - 9.6-19.3 Violated in 3 structures by 0.05 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 3.4-4.8 4.5=100 QG GLN 105 - H ARG 108 poor 14 71 20 - 4.9-6.7 QG GLN 107 - H ARG 408 far 0 95 0 - 6.6-25.6 QG GLN 105 - H ARG 408 far 0 71 0 - 7.3-27.2 HB2 PRO 98 - H ARG 408 far 0 68 0 - 8.5-27.2 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 125 + H ARG 108 far 0 68 0 - 9.0-17.7 QG GLU 99 + H ARG 408 far 0 99 0 - 9.5-20.2 Violated in 20 structures by 8.48 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 5.50 A increased from 4.89 A): 1 out of 8 assignments used, quality = 0.80: HG2 PRO 109 + H ARG 108 OK 80 83 98 100 4.1-5.5 2.3/501=98, 6.7=54, 1254/7.8=23, 1.8/1249=19...(7) HB2 LEU 118 - H ARG 108 far 17 100 18 - 5.0-7.6 QB GLU 114 - H ARG 408 far 5 96 5 - 5.6-24.0 QB GLU 114 - H ARG 108 far 0 96 0 - 6.6-9.1 HB2 LEU 118 - H ARG 408 far 0 100 0 - 7.3-26.7 HG3 PRO 98 - H ARG 408 far 0 73 0 - 7.6-25.9 HG3 PRO 97 - H ARG 408 far 0 68 0 - 9.1-21.9 QB GLN 59 - H ARG 108 far 0 90 0 - 9.9-17.8 Violated in 1 structures by 0.03 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: HG LEU 118 + H ARG 108 far 0 93 0 - 5.4-7.7 HG LEU 118 + H ARG 408 far 0 93 0 - 6.5-24.8 HB3 GLU 113 + H ARG 408 far 0 100 0 - 7.4-23.8 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.5-10.5 HG LEU 122 + H ARG 108 far 0 93 0 - 8.0-11.2 HB2 LEU 93 + H ARG 108 far 0 97 0 - 8.6-12.3 HG LEU 122 + H ARG 408 far 0 93 0 - 9.5-23.7 HB3 GLU 125 + H ARG 108 far 0 92 0 - 9.8-18.3 Violated in 20 structures by 2.19 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 3 assignments used, quality = 0.96: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.8-4.0 3.9=100 HG3 PRO 109 + H ARG 108 OK 23 63 40 90 4.0-5.8 2.3/501=72, 1.8/1247=40, 6.7=22, 1256/7.8=14...(6) HG3 PRO 109 - H ARG 408 far 0 63 0 - 9.9-27.8 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 7.7-13.2 HB3 LEU 122 + H ARG 408 far 0 90 0 - 9.1-26.4 HG12 ILE 100 + H ARG 108 far 0 99 0 - 9.9-14.0 Violated in 20 structures by 5.42 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 118 + H ARG 108 OK 79 81 100 99 2.6-4.7 3935/4.0=61, 3940/501=58, 3936/4.5=51, 3924/5.9=32...(13) QD2 LEU 118 + H ARG 108 OK 74 100 75 99 3.5-5.9 3933/4.0=73, 3934/4.5=63, 3939/501=59, 3689/7.1=19...(12) QD1 LEU 93 - H ARG 108 far 11 73 15 - 4.8-7.9 QD2 LEU 118 - H ARG 408 far 2 100 3 - 3.9-22.2 QD1 LEU 118 - H ARG 408 far 0 81 0 - 6.5-22.2 QD1 LEU 93 - H ARG 408 far 0 73 0 - 8.4-24.1 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 8 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 100 2.7-4.6 1.8/1253=77, 3871=72, 3868/537=67, 3867/3.6=63...(9) HG2 GLU 114 - H GLY 410 far 0 95 0 - 6.1-24.9 QG GLN 105 - H GLY 410 far 0 76 0 - 6.3-25.2 QG GLN 105 - H GLY 110 far 0 76 0 - 6.4-10.0 HG2 GLN 101 - H GLY 110 far 0 100 0 - 7.6-12.1 HG2 GLN 101 - H GLY 410 far 0 100 0 - 8.7-22.4 HB2 PRO 58 - H GLY 110 far 0 90 0 - 9.5-14.6 HB2 PRO 98 - H GLY 410 far 0 78 0 - 9.9-25.7 Violated in 0 structures by 0.00 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 5.15 A increased from 4.58 A): 1 out of 9 assignments used, quality = 0.60: HG3 GLU 114 + H GLY 110 OK 60 60 100 100 4.0-5.1 1.8/1252=83, 3866=67, 4.9/540=45, 3863/537=45...(10) HG3 GLU 114 - H GLY 410 far 2 60 3 - 5.6-23.8 HG3 GLU 113 - H GLY 410 lone 0 89 25 1 4.8-20.6 HB2 LEU 89 - H GLY 110 far 0 71 0 - 6.8-10.0 HB VAL 119 - H GLY 110 far 0 60 0 - 7.7-11.8 HG3 GLU 113 - H GLY 110 far 0 89 0 - 8.6-11.6 HG2 PRO 58 - H GLY 410 far 0 83 0 - 9.1-18.9 HG2 PRO 58 - H GLY 110 far 0 83 0 - 9.2-15.9 HG3 GLU 85 - H GLY 110 far 0 87 0 - 9.8-14.5 Violated in 2 structures by 0.02 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 18 assignments used, quality = 0.88: HG2 PRO 109 + H GLY 110 OK 84 99 100 85 1.7-3.4 1.8/1256=47, 5.0=41, 1260/537=23, 3712/2.9=13...(9) QB GLU 114 + H GLY 110 OK 24 100 25 96 3.1-6.1 3857/537=49, 3856/3.6=39, 2.5/1252=39, 2.5/1253=37...(10) QB GLU 114 - H GLY 410 far 2 100 3 - 3.5-21.0 QG GLU 90 - H GLY 110 far 0 63 0 - 6.0-11.4 QB GLN 105 - H GLY 110 far 0 89 0 - 6.9-10.4 QG GLU 90 - H GLY 410 far 0 63 0 - 7.3-23.7 HB2 LEU 118 - H GLY 410 far 0 98 0 - 7.7-24.8 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.9-8.8 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.0-9.4 QB GLN 59 - H GLY 110 far 0 100 0 - 8.1-15.7 QB GLN 59 - H GLY 410 far 0 100 0 - 8.1-18.0 HB2 PRO 112 - H GLY 410 far 0 93 0 - 8.2-17.5 QB GLN 105 - H GLY 410 far 0 89 0 - 8.4-25.8 QB GLU 85 - H GLY 110 far 0 97 0 - 8.4-11.4 HG3 PRO 97 - H GLY 410 far 0 96 0 - 8.7-22.6 HG3 PRO 98 - H GLY 410 far 0 97 0 - 8.8-24.6 HG2 PRO 109 - H GLY 410 far 0 99 0 - 9.7-25.3 HB2 GLU 60 - H GLY 410 far 0 93 0 - 10.0-22.9 Violated in 0 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 11 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.4-3.1 4.0=100 HB2 LEU 93 - H GLY 110 far 2 89 3 - 3.1-9.2 HB3 GLU 113 - H GLY 410 lone 0 100 30 1 3.0-20.9 HG LEU 118 - H GLY 110 far 0 81 0 - 5.9-7.7 HB2 LEU 93 - H GLY 410 far 0 89 0 - 6.3-23.9 HG LEU 118 - H GLY 410 far 0 81 0 - 7.0-22.5 HB3 PRO 109 - H GLY 410 far 0 65 0 - 7.5-24.3 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.8-8.7 QB ALA 61 - H GLY 110 far 0 83 0 - 8.4-13.3 HB3 GLU 113 - H GLY 110 far 0 100 0 - 8.6-11.0 HB3 PRO 112 - H GLY 410 far 0 100 0 - 9.6-18.3 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 7 assignments used, quality = 0.80: HG3 PRO 109 + H GLY 110 OK 80 81 100 100 1.7-3.7 5.0=86, 1.8/1254=76, 1262/537=63, 1682/1692=20...(12) HB2 ARG 108 - H GLY 110 far 5 99 5 - 4.9-7.6 HB2 LEU 86 - H GLY 110 far 0 100 0 - 8.6-14.6 HB2 LEU 62 - H GLY 110 far 0 89 0 - 8.8-13.9 HG3 PRO 109 - H GLY 410 far 0 81 0 - 9.4-25.0 HB2 LEU 62 - H GLY 410 far 0 89 0 - 9.5-18.0 QB ARG 48 - H GLY 110 far 0 95 0 - 9.6-20.6 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.50 A increased from 5.33 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 118 + H GLY 110 OK 97 100 98 100 4.4-6.1 3879/1252=64, 3689/4.0=58, 3685/4.0=54, 3939/5.6=54...(13) QD1 LEU 118 + H GLY 110 OK 72 81 90 99 4.3-5.5 3924/3.6=65, 3940/5.6=50, 3689/4.0=34, 3685/4.0=30...(12) QD1 LEU 93 + H GLY 110 OK 61 73 95 87 2.5-5.9 3270/5.0=53, 3275/5.6=43, 2.1/1258=26, 3299/540=16...(6) QD2 LEU 118 - H GLY 410 far 5 100 5 - 5.3-20.2 QD1 LEU 93 - H GLY 410 far 2 73 3 - 4.5-21.3 QD1 LEU 118 - H GLY 410 far 0 81 0 - 7.2-20.3 QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.3-10.2 HB3 LEU 96 - H GLY 110 far 0 98 0 - 9.1-13.2 QG1 VAL 88 - H GLY 410 far 0 100 0 - 9.2-14.8 QD2 LEU 86 - H GLY 110 far 0 81 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 5.50 A increased from 4.84 A): 2 out of 4 assignments used, quality = 0.92: QD1 LEU 89 + H GLY 110 OK 86 99 88 100 3.6-6.2 1264/537=79, 3715/2.9=72, 3713/2.9=70, 3737/559=59...(6) QD2 LEU 93 + H GLY 110 OK 43 97 55 81 2.6-8.3 3266/5.0=67, 2.1/1257=21, 3293/540=17, 3253/1692=10 QD2 LEU 93 - H GLY 410 far 0 97 0 - 6.8-20.4 QD1 LEU 89 - H GLY 410 far 0 99 0 - 8.1-20.0 Violated in 2 structures by 0.01 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 10 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 1.9-3.8 3868=76, 2.5/3857=71, 1.8/3863=69, 3869/541=48...(9) QG GLN 105 - H SER 411 far 0 98 0 - 6.0-24.7 HG2 GLU 114 - H SER 411 far 0 100 0 - 7.0-23.5 HG2 GLN 101 - H SER 411 far 0 89 0 - 8.0-20.6 QG GLN 105 - H SER 111 far 0 98 0 - 8.3-11.8 HG2 GLN 101 - H SER 111 far 0 89 0 - 8.5-13.0 HB2 PRO 58 - H SER 111 far 0 100 0 - 9.1-13.5 HG2 GLU 60 - H SER 411 far 0 92 0 - 9.1-22.1 HG2 GLU 85 - H SER 111 far 0 100 0 - 9.8-13.3 HB2 PRO 98 - H SER 411 far 0 99 0 - 10.0-24.9 Violated in 1 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.87 A increased from 3.10 A): 2 out of 18 assignments used, quality = 1.00: QB GLU 114 + H SER 111 OK 100 100 100 100 2.1-4.1 3857=90, 2.5/1259=58, 2.5/3863=52, 1282/542=44...(13) HG2 PRO 109 + H SER 111 OK 84 99 85 99 2.8-5.0 2.3/1261=67, 1.8/1262=51, 2.3/3702=44, 1254/537=44...(12) QB GLU 114 - H SER 411 far 2 100 3 - 4.4-19.9 QG GLU 90 - H SER 111 far 0 63 0 - 5.5-11.3 QG GLU 90 - H SER 411 far 0 63 0 - 5.8-21.9 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.6-7.2 QB GLU 85 - H SER 111 far 0 97 0 - 6.7-9.8 HB2 LEU 118 - H SER 111 far 0 98 0 - 7.3-9.2 QB GLN 59 - H SER 111 far 0 100 0 - 7.3-14.1 QB GLN 59 - H SER 411 far 0 100 0 - 7.7-16.0 HB2 PRO 112 - H SER 411 far 0 93 0 - 7.7-15.9 HB2 GLU 60 - H SER 411 far 0 93 0 - 8.0-21.0 QB GLN 105 - H SER 411 far 0 89 0 - 8.1-24.8 HG2 PRO 109 - H SER 411 far 0 99 0 - 8.5-23.5 HB2 LEU 118 - H SER 411 far 0 98 0 - 8.7-23.7 HG3 PRO 97 - H SER 411 far 0 96 0 - 8.8-21.5 QB GLN 105 - H SER 111 far 0 89 0 - 8.9-11.6 HG3 PRO 98 - H SER 411 far 0 97 0 - 9.3-25.5 Violated in 0 structures by 0.00 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.1-2.5 2.3/553=56, 4.0/537=53, 3700=47, 2.3/1262=47...(14) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.3-6.8 QB ALA 61 - H SER 111 far 0 99 0 - 7.7-11.9 QB ARG 66 - H SER 111 far 0 71 0 - 7.9-13.7 HG LEU 96 - H SER 111 far 0 96 0 - 7.9-14.3 HB3 PRO 109 - H SER 411 far 0 100 0 - 7.9-22.7 HB3 PRO 112 - H SER 411 far 0 78 0 - 9.0-16.4 HG LEU 96 - H SER 411 far 0 96 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.78 A increased from 4.50 A): 1 out of 8 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 3.1-4.9 2.3/1261=90, 2.3/3702=70, 3.8/553=62, 1256/537=62...(13) HB2 LEU 62 - H SER 111 far 0 89 0 - 7.0-11.8 HB2 ARG 108 - H SER 111 far 0 99 0 - 7.2-9.3 HB2 LEU 86 - H SER 111 far 0 100 0 - 8.0-13.9 HG3 PRO 109 - H SER 411 far 0 81 0 - 8.4-23.5 HB2 LEU 62 - H SER 411 far 0 89 0 - 9.4-15.8 QB ARG 48 - H SER 111 far 0 95 0 - 9.4-19.9 HB2 LEU 86 - H SER 411 far 0 100 0 - 9.6-24.3 Violated in 2 structures by 0.01 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 100 1.7-4.4 1284/542=65, 3686/1261=58, 5.0/3857=45, 1682/1262=38...(20) QB ALA 115 - H SER 411 far 0 90 0 - 6.7-16.5 HG LEU 62 - H SER 111 far 0 63 0 - 6.8-11.7 HG LEU 62 - H SER 411 far 0 63 0 - 8.7-14.3 Violated in 1 structures by 0.01 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.47: QD1 LEU 89 + H SER 111 OK 47 81 60 97 2.9-5.4 3737/3.0=55, 2.1/3199=49, 3194=37, 3715/3.5=29...(8) QD2 LEU 93 - H SER 111 far 2 100 3 - 3.5-8.3 QD2 LEU 93 - H SER 411 far 0 100 0 - 5.5-18.6 QD1 LEU 89 - H SER 411 far 0 81 0 - 6.0-18.6 Violated in 19 structures by 0.55 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 5.50 A increased from 4.62 A): 3 out of 12 assignments used, quality = 1.00: QD2 LEU 118 + H SER 111 OK 100 100 100 100 4.0-5.7 3879/1259=76, 3880/3857=73, 3917/566=69, 3685/1261=52...(14) QD1 LEU 118 + H SER 111 OK 79 93 88 97 4.9-6.0 3924/553=60, 3685/1261=29, 3689/3702=28, 1286/542=26...(12) QD1 LEU 93 + H SER 111 OK 58 89 78 84 3.1-6.9 3270/1262=59, 3299/566=26, 3275/8.4=24, 1257/537=17...(6) QD1 LEU 93 - H SER 411 far 9 89 10 - 3.0-19.8 QD2 LEU 118 - H SER 411 far 0 100 0 - 6.3-19.3 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.6-8.8 QD1 LEU 118 - H SER 411 far 0 93 0 - 7.9-19.2 QG1 VAL 88 - H SER 411 far 0 97 0 - 8.2-12.8 QD2 LEU 86 - H SER 111 far 0 63 0 - 9.1-12.0 QD2 LEU 86 - H SER 411 far 0 63 0 - 9.6-18.7 HB3 LEU 96 - H SER 411 far 0 100 0 - 9.9-18.3 HB3 LEU 96 - H SER 111 far 0 100 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.8-3.4 3.0/1268=69, 3818=68, 1.8/1267=67, 3.0/3827=58...(20) QB GLU 90 - H GLU 413 far 2 98 3 - 4.1-17.2 HG3 GLN 64 - H GLU 413 far 0 100 0 - 4.6-16.4 HG2 GLN 59 - H GLU 113 far 0 78 0 - 4.9-12.8 HG2 GLU 113 - H GLU 413 far 0 92 0 - 4.9-13.6 HG2 GLN 59 - H GLU 413 far 0 78 0 - 5.1-15.4 QB GLU 90 - H GLU 113 far 0 98 0 - 8.1-10.7 HG3 GLN 64 - H GLU 113 far 0 100 0 - 8.2-14.0 HB3 CYS 69 - H GLU 113 far 0 63 0 - 9.3-13.9 Violated in 3 structures by 0.03 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.08 A increased from 3.63 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 1.5-4.2 3820=95, 1.8/1266=83, 3.0/1268=76, 1431/2.9=70...(19) HG3 GLU 113 - H GLU 413 far 7 100 8 - 3.6-14.1 HG3 GLU 81 - H GLU 113 far 0 99 0 - 9.7-16.7 Violated in 5 structures by 0.05 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.65: HB2 GLU 113 + H GLU 113 OK 65 65 100 99 2.1-3.0 1.8/3827=53, 4.0=49, 3.0/1266=40, 3.0/1267=36...(19) HB2 GLU 113 - H GLU 413 far 0 65 0 - 5.0-16.2 HB2 GLN 101 - H GLU 413 far 0 95 0 - 6.4-20.2 HG3 GLN 101 - H GLU 413 far 0 98 0 - 6.8-21.8 HB3 PRO 97 - H GLU 413 far 0 98 0 - 8.2-21.6 Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.70 A increased from 3.12 A): 2 out of 12 assignments used, quality = 1.00: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 3.1-3.6 3827=90, 1.8/1268=87, 1280/535=55, 3.0/1266=55...(21) HB3 PRO 112 + H GLU 113 OK 95 100 95 100 2.5-4.0 3.7=100 HB2 LEU 93 - H GLU 413 lone 1 73 30 3 2.9-18.5 HB3 GLU 113 - H GLU 413 far 0 96 0 - 4.9-15.4 HB3 PRO 112 - H GLU 413 far 0 100 0 - 5.0-11.7 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.3-7.0 HB3 PRO 109 - H GLU 413 far 0 83 0 - 6.5-18.3 QB ALA 61 - H GLU 413 far 0 95 0 - 6.5-12.9 QB ALA 61 - H GLU 113 far 0 95 0 - 7.0-10.2 HG LEU 118 - H GLU 113 far 0 63 0 - 7.1-8.7 HB2 LEU 93 - H GLU 113 far 0 73 0 - 8.1-10.4 HG LEU 118 - H GLU 413 far 0 63 0 - 9.5-17.8 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 5.35 A increased from 4.76 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.5-5.6 2.9/543=80, 982/634=66, 3742/3.5=63, 5.7/535=60...(18) HG LEU 62 + H GLU 113 OK 65 100 65 100 3.1-7.5 2.1/1275=87, 2.1/1274=85, ~3837=63, ~4156=42...(14) QB ALA 115 - H GLU 413 lone 4 97 35 11 4.1-12.9 3840/3818=7, 1692=2, 1683/3827=1 HB3 LEU 93 - H GLU 413 lone 3 71 38 10 3.8-19.2 ~3845=6, 2272/2307=1, ~3854=1 HG LEU 62 - H GLU 413 far 0 100 0 - 6.4-10.6 HB3 LEU 93 - H GLU 113 far 0 71 0 - 7.3-11.6 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.32 A increased from 4.72 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.4-5.3 1663=96, 3842/2.9=96, 2.9/634=70, 3839/1267=68...(15) QB ALA 116 - H GLU 413 far 5 97 5 - 5.4-9.8 HG3 GLN 91 - H GLU 413 far 4 81 5 - 5.2-17.6 QG2 THR 56 - H GLU 413 far 0 71 0 - 6.4-15.8 HG3 GLN 91 - H GLU 113 far 0 81 0 - 7.7-13.2 Violated in 1 structures by 0.01 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 + H GLU 413 far 2 100 3 - 5.3-13.3 QD2 LEU 86 + H GLU 413 far 0 95 0 - 6.5-16.0 QQG VAL 104 + H GLU 113 far 0 100 0 - 7.1-8.6 QD1 ILE 100 + H GLU 413 far 0 100 0 - 7.4-13.8 QD2 LEU 86 + H GLU 113 far 0 95 0 - 8.6-11.8 QG2 ILE 100 + H GLU 413 far 0 76 0 - 9.8-16.4 QD1 ILE 100 + H GLU 113 far 0 100 0 - 9.9-13.1 Violated in 20 structures by 2.30 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 113 far 7 93 8 - 5.6-8.3 QD1 LEU 65 + H GLU 413 far 0 93 0 - 6.3-11.4 QD1 LEU 87 + H GLU 113 far 0 63 0 - 6.7-10.9 QD1 LEU 87 + H GLU 413 far 0 63 0 - 8.3-13.3 QD1 LEU 84 + H GLU 113 far 0 63 0 - 9.9-12.2 Violated in 20 structures by 1.31 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.95 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 62 + H GLU 113 OK 95 100 95 100 2.5-4.9 2307=87, 3837/2.9=84, 2.1/1275=79, 3792/3.7=68...(21) QD1 LEU 62 - H GLU 413 far 10 100 10 - 4.9-8.1 Violated in 4 structures by 0.09 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 62 + H GLU 113 OK 93 98 95 100 3.3-5.1 2266/3.7=76, 2.1/1274=74, ~3837=53, 2316=52...(21) QD2 LEU 62 - H GLU 413 far 12 98 13 - 4.6-8.0 Violated in 3 structures by 0.07 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 8 assignments used, quality = 0.35: HG2 GLU 114 + H GLU 114 OK 35 78 45 99 3.2-4.7 2.5/1277=71, 3869=68, 1281/534=42, ~502=31...(11) HG2 GLU 60 - H GLU 414 far 0 99 0 - 4.7-17.9 QG GLN 105 - H GLU 414 far 0 96 0 - 5.0-21.4 HB2 PRO 58 - H GLU 114 far 0 85 0 - 6.6-11.4 HG2 GLU 114 - H GLU 414 far 0 78 0 - 7.3-21.0 QG GLN 107 - H GLU 114 far 0 68 0 - 8.0-9.7 HB2 PRO 58 - H GLU 414 far 0 85 0 - 8.4-13.1 HB2 PRO 98 - H GLU 414 far 0 95 0 - 8.9-25.9 Violated in 19 structures by 0.57 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 20 assignments used, quality = 0.87: QB GLU 114 + H GLU 114 OK 87 90 100 96 2.1-2.7 3.4=64, 2.5/1276=44, 1282/534=39, 3857/541=18...(13) QB GLN 59 - H GLU 114 far 0 96 0 - 4.0-11.5 HB2 GLU 60 - H GLU 414 far 0 63 0 - 4.3-16.8 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.4-5.4 HG2 PRO 109 - H GLU 414 far 0 99 0 - 4.8-20.2 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.1-7.1 QB GLN 59 - H GLU 414 far 0 96 0 - 5.4-12.1 HB3 PRO 58 - H GLU 114 far 0 76 0 - 5.6-10.7 HB2 LEU 118 - H GLU 114 far 0 76 0 - 5.9-9.3 HG3 PRO 97 - H GLU 414 far 0 100 0 - 6.6-19.8 QB GLN 105 - H GLU 414 far 0 100 0 - 6.9-22.0 QB GLU 114 - H GLU 414 far 0 90 0 - 7.2-18.1 QB GLU 85 - H GLU 114 far 0 71 0 - 7.4-10.0 QB GLU 85 - H GLU 414 far 0 71 0 - 7.9-18.9 HB2 PRO 112 - H GLU 414 far 0 100 0 - 8.1-13.5 HB3 PRO 58 - H GLU 414 far 0 76 0 - 8.7-11.9 HG3 PRO 98 - H GLU 414 far 0 100 0 - 8.9-26.2 QB GLU 67 - H GLU 414 far 0 73 0 - 9.2-17.7 QB GLU 67 - H GLU 114 far 0 73 0 - 9.7-16.7 HB2 GLU 60 - H GLU 114 far 0 63 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.47 A increased from 4.61 A): 1 out of 13 assignments used, quality = 0.89: QD2 LEU 118 + H GLU 114 OK 89 89 100 100 4.0-5.4 3882/3.0=88, 3880/3.4=83, 3879/3869=82, 3917/534=77...(8) QG1 VAL 88 - H GLU 114 far 12 98 13 - 5.6-7.7 QQG VAL 104 - H GLU 414 far 9 68 13 - 4.1-14.2 QD1 ILE 100 - H GLU 414 far 2 87 3 - 5.9-13.4 HB3 LEU 96 - H GLU 414 far 2 78 3 - 5.8-18.5 QQG VAL 104 - H GLU 114 far 2 68 3 - 5.8-7.3 QG2 ILE 100 - H GLU 414 far 0 100 0 - 8.2-15.7 QD2 LEU 118 - H GLU 414 far 0 89 0 - 8.4-17.3 QG1 VAL 88 - H GLU 414 far 0 98 0 - 8.4-11.5 QD1 ILE 100 - H GLU 114 far 0 87 0 - 8.5-12.5 QD1 LEU 122 - H GLU 114 far 0 60 0 - 8.6-12.3 QD2 LEU 86 - H GLU 414 far 0 99 0 - 8.7-17.5 QD1 LEU 122 - H GLU 414 far 0 60 0 - 8.9-17.3 Violated in 1 structures by 0.01 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.90 A increased from 4.61 A): 1 out of 5 assignments used, quality = 0.75: QD2 LEU 89 + H GLU 114 OK 75 76 100 99 3.2-5.1 1287/534=87, 3744/3803=55, 1680/5.7=53, 3199/541=41...(7) QD2 LEU 89 - H GLU 414 lone 0 76 30 1 3.8-14.8 QD1 LEU 65 - H GLU 114 far 0 99 0 - 6.8-9.9 QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.9-12.3 QD1 LEU 87 - H GLU 114 far 0 81 0 - 9.0-12.4 Violated in 2 structures by 0.01 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 1 out of 13 assignments used, quality = 0.40: HB3 GLU 113 + H GLU 114 OK 40 100 43 95 3.0-4.4 1.8/3828=59, 4.2=51, 3827/535=40, 6.1/1277=17...(11) HB2 LEU 93 - H GLU 414 far 9 89 10 - 2.4-18.9 HB3 PRO 109 - H GLU 114 far 2 65 3 - 3.8-5.0 HB3 PRO 112 - H GLU 114 far 0 100 0 - 4.6-5.9 HB3 GLU 113 - H GLU 414 far 0 100 0 - 4.8-17.2 HG LEU 118 - H GLU 114 far 0 81 0 - 5.7-6.6 HB3 PRO 109 - H GLU 414 far 0 65 0 - 5.8-19.9 QB ALA 61 - H GLU 114 far 0 83 0 - 6.7-10.9 HB2 LEU 93 - H GLU 114 far 0 89 0 - 6.8-11.0 HB3 PRO 112 - H GLU 414 far 0 100 0 - 7.4-13.8 QB ALA 61 - H GLU 414 far 0 83 0 - 7.6-13.3 HG LEU 118 - H GLU 414 far 0 81 0 - 8.8-18.8 HB3 GLU 81 - H GLU 114 far 0 68 0 - 9.7-15.4 Violated in 19 structures by 0.67 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.3-4.3 3870=83, 2.5/1282=81, 1276/534=72, 1.8/3865=71...(17) QG GLN 105 - H ALA 415 far 0 100 0 - 4.8-21.8 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.0-10.1 HG2 GLU 60 - H ALA 415 far 0 100 0 - 6.1-18.1 QG GLN 105 - H ALA 115 far 0 100 0 - 8.2-11.3 HG2 GLU 114 - H ALA 415 far 0 92 0 - 8.3-21.1 HB2 PRO 98 - H ALA 415 far 0 99 0 - 8.7-24.2 HB2 PRO 58 - H ALA 415 far 0 96 0 - 9.3-11.7 Violated in 1 structures by 0.03 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.34 A increased from 3.14 A): 1 out of 16 assignments used, quality = 0.98: QB GLU 114 + H ALA 115 OK 98 98 100 100 2.1-3.2 3859=77, 1277/534=59, 2.5/1281=44, 2.5/3865=40...(18) HG2 PRO 109 - H ALA 115 far 10 100 10 - 2.8-5.4 HB2 GLU 60 - H ALA 415 far 0 81 0 - 4.4-16.8 QB GLN 59 - H ALA 115 far 0 100 0 - 4.5-11.3 HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.7-6.2 HB2 LEU 118 - H ALA 115 far 0 90 0 - 4.8-7.7 HG2 PRO 109 - H ALA 415 far 0 100 0 - 5.0-20.4 QB GLN 59 - H ALA 415 far 0 100 0 - 5.3-12.7 HG3 PRO 97 - H ALA 415 far 0 100 0 - 5.9-18.2 QB GLU 114 - H ALA 415 far 0 98 0 - 6.5-18.0 QB GLN 105 - H ALA 415 far 0 97 0 - 6.7-22.2 HB2 PRO 112 - H ALA 415 far 0 99 0 - 8.0-13.7 QB GLU 85 - H ALA 115 far 0 87 0 - 8.1-10.6 HG3 PRO 98 - H ALA 415 far 0 100 0 - 8.4-24.5 QB GLN 105 - H ALA 115 far 0 97 0 - 8.8-11.1 QB GLU 85 - H ALA 415 far 0 87 0 - 9.4-19.3 Violated in 3 structures by 0.01 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 99 2.0-3.3 1.8/3704=51, 3703=43, 3686/2.9=43, 1261/542=28...(20) HB3 GLU 113 - H ALA 415 far 11 85 13 - 3.2-16.8 HB3 PRO 112 - H ALA 115 far 0 98 0 - 4.9-6.3 HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.3-6.4 QB ALA 61 - H ALA 115 far 0 99 0 - 6.4-9.9 HG LEU 96 - H ALA 115 far 0 71 0 - 6.7-12.0 HB3 PRO 109 - H ALA 415 far 0 95 0 - 6.8-20.0 HG LEU 96 - H ALA 415 far 0 71 0 - 6.8-15.0 HB3 PRO 112 - H ALA 415 far 0 98 0 - 8.1-14.0 QB ALA 61 - H ALA 415 far 0 99 0 - 8.4-12.6 Violated in 9 structures by 0.07 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 6 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.0-2.2 2.9=90, 3.6/565=32, 3686/1283=23, 5.0/1282=17...(17) QB ALA 115 - H ALA 415 far 0 90 0 - 4.4-14.0 HG LEU 62 - H ALA 115 far 0 63 0 - 4.8-9.2 HG LEU 62 - H ALA 415 far 0 63 0 - 8.1-11.5 QB ALA 102 - H ALA 415 far 0 71 0 - 9.0-19.1 QB ALA 55 - H ALA 415 far 0 96 0 - 9.1-19.3 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.48 A increased from 3.77 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 116 + H ALA 115 OK 89 89 100 100 3.9-4.5 2.9/565=86, 4.6/1284=63, 5.3=59, 4301/4310=53...(21) QB ALA 116 - H ALA 415 far 7 89 8 - 3.8-10.5 QG2 THR 56 - H ALA 415 far 0 85 0 - 6.9-15.8 HG3 GLN 91 - H ALA 415 far 0 92 0 - 7.8-18.1 HG3 GLN 91 - H ALA 115 far 0 92 0 - 9.2-14.8 Violated in 1 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 2 out of 12 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 2.7-4.2 3917=83, 3937/3.0=65, 3880/1282=52, 3879/3870=48...(24) QD1 LEU 118 + H ALA 115 OK 58 81 73 100 3.8-4.8 2.1/3917=65, 3942/3.0=60, ~3937=38, 2.1/3913=38...(24) QD1 LEU 93 - H ALA 415 poor 17 73 23 - 1.4-17.4 QD1 LEU 93 - H ALA 115 far 11 73 15 - 4.0-6.6 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.4-8.2 HB3 LEU 96 - H ALA 415 far 0 98 0 - 6.7-16.9 QD2 LEU 118 - H ALA 415 far 0 100 0 - 7.2-17.0 QD1 LEU 118 - H ALA 415 far 0 81 0 - 7.3-16.7 HB3 LEU 96 - H ALA 115 far 0 98 0 - 8.3-11.4 QG2 ILE 100 - H ALA 415 far 0 97 0 - 8.3-14.1 QG1 VAL 88 - H ALA 415 far 0 100 0 - 9.0-11.3 QG2 ILE 100 - H ALA 115 far 0 97 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.25: QD2 LEU 89 + H ALA 115 OK 25 76 35 92 3.4-4.8 1680/2.9=72, 3744/3804=41, 1279/534=37, 3199/542=23 QD2 LEU 89 - H ALA 415 far 0 76 0 - 4.9-14.9 QD1 LEU 65 - H ALA 115 far 0 99 0 - 6.8-9.9 QD1 LEU 65 - H ALA 415 far 0 99 0 - 8.7-12.1 QD1 LEU 87 - H ALA 115 far 0 81 0 - 9.6-13.1 Violated in 20 structures by 0.82 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 5.50 A increased from 4.79 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + H ALA 115 OK 92 100 93 100 3.5-6.2 4310=99, 978/565=82, 4301/1285=71, ~1678=62...(16) QD1 LEU 62 - H ALA 415 far 17 100 18 - 5.7-8.9 Violated in 6 structures by 0.16 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 5.50 A increased from 4.69 A): 1 out of 4 assignments used, quality = 0.66: HB2 ASP 120 + H ALA 117 OK 66 73 90 100 4.7-5.8 ~3899=74, ~1487=67, ~1485=66, 1492/3.0=59...(12) QB TYR 52 - H ALA 417 far 2 100 3 - 5.9-14.9 HB2 ASP 120 - H ALA 417 far 0 73 0 - 8.0-12.5 QB TYR 52 - H ALA 117 far 0 100 0 - 9.0-12.5 Violated in 10 structures by 0.28 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 1 out of 11 assignments used, quality = 0.27: HB2 PRO 58 + H ALA 117 OK 27 100 28 99 3.8-7.4 2136/3.6=68, 2132/1294=55, 2.3/1291=51, 5.4/1292=49...(10) HG2 GLN 101 - H ALA 417 poor 7 73 30 32 1.7-20.1 4138/3.6=30, 3269/3292=2 HG2 GLU 60 - H ALA 417 far 5 99 5 - 4.7-16.6 HG2 GLU 114 - H ALA 117 far 5 99 5 - 5.4-6.7 QG GLN 105 - H ALA 417 lone 1 100 25 3 3.0-20.8 3269/3292=2 HB2 PRO 58 - H ALA 417 far 0 100 0 - 5.8-11.4 HB2 PRO 98 - H ALA 417 far 0 100 0 - 6.5-24.8 HG2 GLU 114 - H ALA 417 far 0 99 0 - 7.5-19.6 HG2 GLN 101 - H ALA 117 far 0 73 0 - 8.4-12.2 QG GLN 105 - H ALA 117 far 0 100 0 - 9.3-12.5 HG2 GLU 60 - H ALA 117 far 0 99 0 - 9.4-14.1 Violated in 16 structures by 0.99 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 2 out of 11 assignments used, quality = 0.67: HG2 PRO 58 + H ALA 117 OK 52 83 65 96 3.4-7.9 1621/1294=76, 2.3/1290=47, 6.4/1292=29, 3890/3.6=26...(11) HG3 GLU 114 + H ALA 117 OK 32 60 60 90 4.6-5.7 4.0/577=51, 6.2/1295=28, 7.2/575=22, 3864/574=16...(10) HB VAL 119 - H ALA 117 far 5 60 8 - 4.1-7.7 HB VAL 119 - H ALA 417 far 0 60 0 - 5.3-14.8 HG3 GLU 113 - H ALA 117 far 0 89 0 - 5.4-8.7 HG2 PRO 58 - H ALA 417 far 0 83 0 - 6.1-10.0 HG3 GLU 113 - H ALA 417 far 0 89 0 - 6.4-15.8 HG3 GLU 114 - H ALA 417 far 0 60 0 - 8.1-18.4 QG GLU 54 - H ALA 417 far 0 76 0 - 8.6-17.6 HB2 LEU 89 - H ALA 117 far 0 71 0 - 9.4-12.5 HB2 LEU 89 - H ALA 417 far 0 71 0 - 9.5-19.5 Violated in 9 structures by 0.27 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 1 out of 17 assignments used, quality = 0.40: QB GLN 59 + H ALA 117 OK 40 90 48 93 1.8-9.9 4137/1294=73, 4118/3.6=24, 5.4/1290=22, 2211/533=18...(10) HB2 LEU 118 - H ALA 117 far 17 100 18 - 4.0-6.2 QB GLU 114 - H ALA 117 far 10 96 10 - 4.6-5.4 HB2 GLU 60 - H ALA 417 far 5 100 5 - 2.9-14.6 HG2 PRO 109 - H ALA 417 far 4 83 5 - 3.6-18.6 HG3 PRO 97 - H ALA 417 far 2 68 3 - 2.5-17.9 HG2 PRO 109 - H ALA 117 far 0 83 0 - 4.7-8.5 QB GLN 59 - H ALA 417 far 0 90 0 - 4.9-10.7 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.6-7.9 QB GLU 114 - H ALA 417 far 0 96 0 - 7.6-16.9 QG GLU 53 - H ALA 417 far 0 65 0 - 7.6-18.8 HB2 GLU 60 - H ALA 117 far 0 100 0 - 7.7-13.5 HG3 PRO 98 - H ALA 417 far 0 73 0 - 8.0-24.8 QG GLU 90 - H ALA 417 far 0 93 0 - 8.0-21.2 HB2 LEU 118 - H ALA 417 far 0 100 0 - 8.2-18.1 QG GLU 53 - H ALA 117 far 0 65 0 - 9.2-15.3 HB2 PRO 112 - H ALA 417 far 0 63 0 - 9.3-13.1 Violated in 16 structures by 3.87 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 14 assignments used, quality = 0.93: HG LEU 118 + H ALA 117 OK 93 99 95 99 2.6-3.9 3912/574=72, 2.1/1297=47, 974/533=28, 888/6.4=27...(13) HB2 LEU 93 - H ALA 417 far 15 100 15 - 4.0-19.8 HB3 GLN 101 - H ALA 417 far 13 76 18 - 4.0-21.0 HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.1-7.7 HG LEU 118 - H ALA 417 far 0 99 0 - 6.0-16.2 HB3 GLU 113 - H ALA 417 far 0 98 0 - 6.2-16.6 HB3 PRO 112 - H ALA 117 far 0 85 0 - 6.7-8.5 HG LEU 122 - H ALA 117 far 0 99 0 - 7.2-9.6 HB2 LEU 93 - H ALA 117 far 0 100 0 - 7.6-11.5 HG LEU 122 - H ALA 417 far 0 99 0 - 8.2-16.0 HB3 ARG 103 - H ALA 417 far 0 97 0 - 8.5-19.9 HB3 PRO 112 - H ALA 417 far 0 85 0 - 8.6-13.9 HB3 ARG 103 - H ALA 117 far 0 97 0 - 9.6-12.0 HB2 LEU 65 - H ALA 117 far 0 85 0 - 9.7-15.4 Violated in 4 structures by 0.11 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 100 1.8-3.3 1659=88, 2.9/533=49, 4137/1292=33, 1624/3.0=33...(19) QB ALA 116 - H ALA 417 far 0 100 0 - 5.6-9.2 HG3 GLN 91 - H ALA 417 far 0 63 0 - 9.9-19.4 Violated in 4 structures by 0.03 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 4.65 A increased from 3.72 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 115 + H ALA 117 OK 87 100 88 100 3.9-4.6 982/533=85, 4.6/1294=64, 4.9/577=46, 6.2=43...(15) QB ALA 115 - H ALA 417 lone 2 100 25 9 2.4-12.8 1688/130=4, 3252/3298=2, 3253/3292=2 HG LEU 62 - H ALA 117 far 0 99 0 - 5.4-10.0 HG LEU 62 - H ALA 417 far 0 99 0 - 8.6-12.1 Violated in 6 structures by 0.22 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 2.0-2.5 1695=100, 1694/574=35, 4.5/1294=19, 1693/533=15...(10) HB2 LEU 96 - H ALA 417 far 8 83 10 - 1.5-17.4 QB ALA 117 - H ALA 417 far 0 100 0 - 5.5-13.4 QB ALA 63 - H ALA 117 far 0 71 0 - 6.3-12.2 QB ALA 63 - H ALA 417 far 0 71 0 - 6.8-14.2 QG ARG 108 - H ALA 417 far 0 100 0 - 7.0-22.8 HB2 LEU 96 - H ALA 117 far 0 83 0 - 7.8-10.6 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 12 assignments used, quality = 0.92: QD2 LEU 118 + H ALA 117 OK 87 97 90 100 3.0-4.4 2.1/1293=76, 3916/574=75, 5.8/1695=40, 3882/577=33...(15) QD1 LEU 118 + H ALA 117 OK 42 63 68 99 4.0-5.1 2.1/1293=76, 4.8/574=56, 5.8/1695=40, 6.2/1298=29...(13) HB3 LEU 96 - H ALA 417 far 14 90 15 - 2.6-18.0 QD1 ILE 100 - H ALA 417 far 9 73 13 - 1.9-12.2 QG2 ILE 100 - H ALA 417 far 2 100 3 - 3.7-14.1 QD1 LEU 118 - H ALA 417 far 2 63 3 - 4.6-14.7 QD1 ILE 100 - H ALA 117 far 0 73 0 - 5.4-9.6 QD2 LEU 118 - H ALA 417 far 0 97 0 - 6.5-15.2 HB3 LEU 96 - H ALA 117 far 0 90 0 - 7.7-10.5 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.9-10.2 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.9-9.5 QG1 VAL 88 - H ALA 417 far 0 100 0 - 9.9-12.6 Violated in 5 structures by 0.08 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.57: QG1 VAL 119 + H ALA 117 OK 57 65 90 96 3.6-5.0 4239/574=44, 3883/3.6=41, 7.0/1293=25, 6.7/1289=24...(14) QG1 VAL 119 - H ALA 417 far 10 65 15 - 3.3-11.6 Violated in 5 structures by 0.21 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.50 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + H ALA 117 OK 85 100 85 100 4.1-6.5 1619/1294=88, 978/533=83, 3885/3.6=75, 3837/575=55...(11) QD1 LEU 62 - H ALA 417 far 0 100 0 - 6.3-9.0 Violated in 13 structures by 0.35 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 26 assignments used, quality = 0.95: QB ARG 123 + H ARG 123 OK 92 96 100 97 2.0-3.3 3.4=63, 2.5/3565=33, 2.3/612=25, 4.0/609=23...(16) HG LEU 122 + H ARG 123 OK 34 65 63 82 1.2-4.7 3.0/1884=24, 3.0/1881=23, 3988/593=20, 3.7/611=18...(11) HG LEU 118 - H LEU 118 poor 19 24 100 78 1.5-2.1 888/3.0=21, ~887=19, 2.1/3916=19, ~530=18...(8) HB3 GLN 101 - H LEU 418 far 2 42 5 - 2.5-20.0 HB3 PRO 98 - H ARG 423 far 2 65 3 - 2.6-24.0 HB VAL 104 - H LEU 118 far 0 46 0 - 3.7-6.7 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.2-5.7 HB3 PRO 98 - H LEU 418 far 0 24 0 - 4.6-24.4 HB VAL 104 - H LEU 418 far 0 46 0 - 4.7-18.8 HB3 GLN 101 - H ARG 423 far 0 97 0 - 4.8-21.1 HG LEU 122 - H LEU 118 far 0 24 0 - 5.0-7.2 HB3 GLU 125 - H ARG 123 far 0 68 0 - 5.1-7.8 HB VAL 104 - H ARG 123 far 0 100 0 - 5.4-8.8 HG LEU 118 - H ARG 123 far 0 65 0 - 6.8-9.2 HG LEU 118 - H LEU 418 far 0 24 0 - 6.9-17.8 HB2 PRO 109 - H LEU 418 far 0 22 0 - 7.0-20.6 HB VAL 104 - H ARG 423 far 0 100 0 - 7.8-18.8 HB3 PRO 126 - H ARG 123 far 0 83 0 - 8.1-12.3 HB3 GLN 101 - H ARG 123 far 0 97 0 - 8.1-11.3 QB ARG 123 - H LEU 418 far 0 41 0 - 8.2-15.1 QB ARG 123 - H LEU 118 far 0 41 0 - 8.3-9.8 QB ARG 123 - H ARG 423 far 0 96 0 - 8.3-15.4 HB2 PRO 109 - H ARG 123 far 0 60 0 - 9.6-13.0 HB3 PRO 98 - H ARG 123 far 0 65 0 - 9.7-14.0 HB3 GLU 125 - H ARG 423 far 0 68 0 - 9.7-22.4 HB3 GLN 101 - H LEU 118 far 0 42 0 - 9.9-12.5 Violated in 4 structures by 0.04 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.99 A increased from 3.19 A): 3 out of 15 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 100 100 100 100 2.0-4.2 3565=95, 4034/3.0=65, 2.5/1300=55, 2.5/612=53...(18) HB2 LEU 122 + H ARG 123 OK 69 73 95 100 1.9-4.5 4.6=66, 1.8/1881=58, 4.0/593=55, 3.0/611=39...(19) HB ILE 100 + H ARG 123 OK 59 98 85 70 1.8-4.9 1231/3.0=25, ~4039=21, ~3484=20, 2.1/1302=14...(8) HG2 ARG 103 - H ARG 123 poor 20 98 20 - 2.2-7.4 HB3 ARG 124 - H ARG 123 far 4 71 5 - 4.2-7.4 HB2 LEU 122 - H LEU 118 far 0 28 0 - 4.8-8.1 HB ILE 100 - H LEU 418 far 0 43 0 - 6.6-15.2 HG2 ARG 103 - H LEU 118 far 0 43 0 - 6.9-11.6 HB ILE 100 - H LEU 118 far 0 43 0 - 7.1-8.7 HG2 ARG 123 - H ARG 423 far 0 100 0 - 7.8-17.5 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.9-10.2 HG2 ARG 103 - H LEU 418 far 0 43 0 - 8.5-20.8 HB ILE 100 - H ARG 423 far 0 98 0 - 9.5-15.4 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.7-11.6 HG2 ARG 103 - H ARG 423 far 0 98 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 4.33 A increased from 3.65 A): 5 out of 20 assignments used, quality = 1.00: QD2 LEU 122 + H ARG 123 OK 98 98 100 100 1.7-4.6 564/3.6=77, 5.1=62, 3991/593=60, 3.1/1884=57...(19) QD1 LEU 122 + H ARG 123 OK 86 99 88 100 3.0-5.4 3995/603=68, 5.1=62, 4014/4.6=61, 4013/4.6=57...(21) QG2 ILE 100 + H ARG 123 OK 68 76 98 92 1.9-4.5 4039/3.4=46, ~3484=26, 1675/593=24, 1676/4.6=23...(10) QD1 ILE 100 + H ARG 123 OK 33 100 40 84 3.5-6.3 2729/612=44, 3484/3.0=44, ~4039=19, 3.2/1301=17...(7) QQG VAL 104 + H LEU 118 OK 24 46 90 58 2.8-5.1 3593/4.0=25, 3578/3.0=18, 3595/4.0=15, ~3570=10...(6) QD1 LEU 122 - H LEU 118 poor 17 44 38 - 4.3-7.3 QQG VAL 104 - H LEU 418 poor 11 46 25 - 3.9-13.5 QQG VAL 104 - H ARG 123 far 5 100 5 - 4.6-7.0 QD1 ILE 100 - H LEU 418 far 5 46 10 - 4.1-11.6 QG2 ILE 100 - H LEU 418 far 1 29 3 - 4.3-13.8 QD1 ILE 100 - H LEU 118 far 0 46 0 - 5.4-8.9 QQG VAL 104 - H ARG 423 far 0 100 0 - 5.5-14.7 QD2 LEU 122 - H LEU 118 far 0 43 0 - 5.8-7.7 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.9-9.0 QG2 ILE 100 - H ARG 423 far 0 76 0 - 7.4-12.9 QD1 ILE 100 - H ARG 423 far 0 100 0 - 7.4-11.9 QD2 LEU 122 - H LEU 418 far 0 43 0 - 7.6-14.5 QD1 LEU 122 - H LEU 418 far 0 44 0 - 7.6-15.3 QD1 LEU 122 - H ARG 423 far 0 99 0 - 8.9-15.3 QD2 LEU 122 - H ARG 423 far 0 98 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 26 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.1-3.5 4.0=62, 3.0/3912=48, 3.1/3916=48, 3.1/3921=46...(15) QB GLN 105 - H LEU 418 poor 15 73 20 - 3.0-21.2 QB GLN 59 - H LEU 118 far 12 98 13 - 3.9-11.6 HG2 PRO 109 - H LEU 118 far 2 95 3 - 4.0-8.3 HG3 PRO 97 - H LEU 418 far 2 85 3 - 1.2-18.0 QB GLN 105 - H ARG 423 far 1 28 3 - 3.6-22.3 HG3 PRO 98 - H ARG 423 far 0 36 0 - 4.2-23.9 QB GLU 114 - H LEU 118 far 0 100 0 - 4.2-6.1 HG2 PRO 109 - H LEU 418 far 0 95 0 - 4.8-20.3 HG3 PRO 98 - H LEU 418 far 0 89 0 - 5.4-24.7 HG3 PRO 97 - H ARG 123 far 0 34 0 - 5.7-9.3 HB2 GLU 60 - H LEU 418 far 0 99 0 - 5.8-17.0 QB GLN 59 - H LEU 418 far 0 98 0 - 6.1-12.6 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.1-8.6 HG3 PRO 97 - H ARG 423 far 0 34 0 - 6.9-16.9 QB GLN 59 - H ARG 123 far 0 43 0 - 7.6-14.7 QB GLN 105 - H LEU 118 far 0 73 0 - 8.3-10.9 HB2 LEU 118 - H LEU 418 far 0 100 0 - 8.4-19.7 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.6-10.0 QB GLU 114 - H LEU 418 far 0 100 0 - 8.8-18.7 QB GLN 105 - H ARG 123 far 0 28 0 - 8.8-11.6 QB GLN 59 - H ARG 423 far 0 43 0 - 9.2-16.1 HB2 GLU 60 - H LEU 118 far 0 99 0 - 9.4-14.9 QB GLU 114 - H ARG 123 far 0 46 0 - 9.6-13.4 HB2 GLU 60 - H ARG 123 far 0 45 0 - 9.8-16.1 QG GLU 90 - H LEU 418 far 0 81 0 - 9.8-22.1 Violated in 2 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 11 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 1.8-3.1 1694=97, 1695/574=59, 5.8/1303=16, 5.8/3916=15...(13) HB2 LEU 96 - H LEU 418 far 2 65 3 - 2.7-17.6 QB ALA 117 - H LEU 418 far 0 100 0 - 4.4-14.4 QB ALA 117 - H ARG 423 far 0 46 0 - 5.4-15.6 QG ARG 108 - H LEU 418 far 0 97 0 - 5.9-24.8 QB ALA 117 - H ARG 123 far 0 46 0 - 7.0-8.5 HB2 LEU 96 - H ARG 123 far 0 24 0 - 7.0-10.5 HB2 LEU 96 - H LEU 118 far 0 65 0 - 8.0-10.4 QG ARG 108 - H ARG 423 far 0 42 0 - 8.2-24.0 HB2 LEU 96 - H ARG 423 far 0 24 0 - 8.7-18.8 QG ARG 108 - H LEU 118 far 0 97 0 - 9.4-11.2 Violated in 3 structures by 0.07 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 3 out of 21 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 97 100 98 100 1.8-3.1 3916=85, 887/3.0=63, 2.1/3921=57, 2.1/3912=57...(17) QD1 LEU 118 + H LEU 118 OK 78 81 98 100 3.0-3.6 2.1/3916=61, 3921=61, 2.1/3912=57, 3.1/1303=49...(18) QG2 ILE 100 + H ARG 123 OK 22 42 75 69 1.9-4.5 4039/3.4=22, 1676/4.6=16, 1675/593=15, ~3484=14...(10) QD1 LEU 93 - H LEU 418 far 9 73 13 - 2.5-17.9 HB3 LEU 96 - H LEU 418 far 2 98 3 - 3.7-17.2 QG2 ILE 100 - H LEU 418 far 0 97 0 - 4.3-13.8 QD1 LEU 118 - H LEU 418 far 0 81 0 - 4.9-16.1 QD1 LEU 93 - H LEU 118 far 0 73 0 - 5.2-9.2 QD1 LEU 118 - H ARG 123 far 0 32 0 - 5.4-8.5 QD1 LEU 93 - H ARG 423 far 0 28 0 - 5.5-19.2 HB3 LEU 96 - H ARG 123 far 0 43 0 - 6.0-10.6 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.9-9.0 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.0-8.9 QD2 LEU 118 - H LEU 418 far 0 100 0 - 7.2-16.7 QG2 ILE 100 - H ARG 423 far 0 42 0 - 7.4-12.9 QD1 LEU 118 - H ARG 423 far 0 32 0 - 7.5-15.4 HB3 LEU 96 - H LEU 118 far 0 98 0 - 7.6-9.9 HB3 LEU 96 - H ARG 423 far 0 43 0 - 8.4-18.2 QD1 LEU 93 - H ARG 123 far 0 28 0 - 8.7-12.9 QG1 VAL 88 - H LEU 118 far 0 100 0 - 9.6-12.0 QD2 LEU 118 - H ARG 423 far 0 46 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 3 assignments used, quality = 0.00: HB2 PHE 92 + H VAL 119 far 0 81 0 - 8.2-10.8 HB3 PHE 92 + H VAL 119 far 0 57 0 - 8.9-11.0 HB2 PHE 92 + H VAL 419 far 0 81 0 - 9.2-16.4 Violated in 20 structures by 3.41 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + H VAL 419 far 0 97 0 - 6.8-13.7 QB TYR 52 + H VAL 119 far 0 97 0 - 7.8-11.0 Violated in 20 structures by 4.97 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 6 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 poor 16 92 25 71 4.6-5.7 3936/5.0=40, 3934/5.0=40, 2.3/627=17 HG3 GLN 59 - H VAL 419 far 0 100 0 - 6.8-17.0 HG3 GLN 59 - H VAL 119 far 0 100 0 - 7.3-11.4 HG2 GLU 113 - H VAL 419 far 0 96 0 - 8.0-16.6 QG GLN 107 - H VAL 419 far 0 92 0 - 9.3-17.7 HG2 GLU 113 - H VAL 119 far 0 96 0 - 9.7-11.7 Violated in 20 structures by 0.82 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A): 2 out of 11 assignments used, quality = 0.94: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.1-3.6 3.8=96, 2.1/1312=86, 2.1/3979=72, 4.3/599=46...(13) HG2 PRO 58 + H VAL 119 OK 41 99 50 83 3.3-8.0 2.3/2171=32, 1755/3979=23, 805/599=20, 606/3969=20...(10) HG2 PRO 58 - H VAL 419 far 0 99 0 - 4.8-12.4 HG3 GLU 114 - H VAL 119 far 0 90 0 - 4.9-8.3 HG2 PRO 97 - H VAL 419 far 0 57 0 - 5.4-15.8 HG3 GLU 113 - H VAL 419 far 0 57 0 - 7.0-17.3 HG2 PRO 97 - H VAL 119 far 0 57 0 - 7.5-9.2 QG GLU 54 - H VAL 119 far 0 97 0 - 7.7-12.0 QG GLU 54 - H VAL 419 far 0 97 0 - 7.9-15.8 HB VAL 119 - H VAL 419 far 0 90 0 - 8.4-12.9 HG3 GLU 113 - H VAL 119 far 0 57 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 4.24 A increased from 3.39 A): 1 out of 4 assignments used, quality = 0.71: HB2 LEU 118 + H VAL 119 OK 71 71 100 100 2.1-4.2 1.8/1311=84, 4.6=79, 4.0/531=65, 3.1/1313=35...(12) HB2 GLU 60 - H VAL 419 far 0 83 0 - 6.3-17.2 HB2 GLU 60 - H VAL 119 far 0 83 0 - 9.1-13.8 QG GLU 90 - H VAL 419 far 0 99 0 - 9.3-21.4 Violated in 1 structures by 0.01 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.94 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.73: HB3 LEU 118 + H VAL 119 OK 73 73 100 99 2.3-4.2 1.8/1310=67, 4.6=64, 4.0/531=57, 3.1/1313=30...(11) HB3 LEU 118 - H VAL 419 far 0 73 0 - 9.3-16.8 Violated in 4 structures by 0.10 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.4-2.6 3969=98, 2.1/3967=47, 2.1/3979=47, 3958/3.0=46...(19) QG1 VAL 119 - H VAL 419 far 0 99 0 - 6.4-11.2 Violated in 2 structures by 0.04 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.89 A increased from 3.28 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 99 99 100 99 2.0-4.1 3921/531=60, 3.1/1311=55, 3.1/1310=51, 5.0=47...(15) QD2 LEU 118 + H VAL 119 OK 87 97 90 100 3.5-4.2 887/3.6=66, 3916/531=62, 3.1/1311=55, 3.1/1310=51...(16) QD1 LEU 93 - H VAL 419 far 10 97 10 - 2.2-17.1 HB3 LEU 96 - H VAL 419 far 0 100 0 - 4.5-15.5 QD1 LEU 93 - H VAL 119 far 0 97 0 - 4.5-9.3 QG2 ILE 100 - H VAL 119 far 0 71 0 - 4.6-7.0 HB3 LEU 96 - H VAL 119 far 0 100 0 - 5.6-7.9 QG2 ILE 100 - H VAL 419 far 0 71 0 - 5.6-11.8 QD1 LEU 118 - H VAL 419 far 0 99 0 - 6.8-14.8 QD2 LEU 118 - H VAL 419 far 0 97 0 - 8.2-15.1 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 96 + H VAL 119 OK 91 93 98 100 3.5-5.0 3319/1312=82, 1754/3979=76, 3947/3.0=62, 2.1/1315=59...(9) QD1 LEU 96 - H VAL 419 far 7 93 8 - 4.9-12.3 Violated in 2 structures by 0.02 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.50 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.84: QD2 LEU 96 + H VAL 119 OK 84 99 85 100 3.7-6.6 3351=98, 3949/1312=92, 2.1/1314=92, 1753/3979=89...(9) QD2 LEU 96 - H VAL 419 far 10 99 10 - 5.1-10.4 Violated in 3 structures by 0.14 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + H GLY 421 far 0 73 0 - 7.7-16.0 QB TYR 52 + H GLY 121 far 0 73 0 - 9.2-12.2 Violated in 20 structures by 6.79 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 9 assignments used, quality = 0.00: HG2 PRO 97 + H GLY 421 far 9 90 10 - 3.7-19.0 HB VAL 119 + H GLY 121 far 7 100 8 - 4.9-6.1 HG2 PRO 58 + H GLY 121 far 0 99 0 - 5.2-7.9 HB VAL 119 + H GLY 421 far 0 100 0 - 6.2-16.8 QG GLU 54 + H GLY 421 far 0 100 0 - 6.8-17.4 HG2 PRO 58 + H GLY 421 far 0 99 0 - 6.8-12.4 QG GLU 54 + H GLY 121 far 0 100 0 - 7.8-11.5 HG2 PRO 97 + H GLY 121 far 0 90 0 - 8.1-10.9 HG3 GLU 114 + H GLY 121 far 0 100 0 - 8.3-11.2 Violated in 20 structures by 0.60 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.56 A increased from 4.29 A): 1 out of 10 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.4-4.7 1324/592=86, 4003/2.5=67, 4004/619=52, 3.0/1319=50...(13) HG LEU 118 - H GLY 121 far 5 100 5 - 4.9-6.3 HB3 GLN 101 - H GLY 421 lone 0 90 28 1 1.5-21.8 HB3 ARG 103 - H GLY 121 far 0 87 0 - 6.3-10.0 HB2 LEU 93 - H GLY 421 far 0 100 0 - 6.6-22.6 HG LEU 118 - H GLY 421 far 0 100 0 - 6.7-16.2 HB3 ARG 103 - H GLY 421 far 0 87 0 - 6.8-21.2 HB3 GLU 125 - H GLY 121 far 0 100 0 - 7.7-11.4 HG LEU 122 - H GLY 421 far 0 100 0 - 8.9-17.1 HB3 GLU 113 - H GLY 121 far 0 90 0 - 9.7-13.3 Violated in 2 structures by 0.01 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.41 A increased from 4.33 A): 1 out of 8 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 3.6-5.3 1326/592=97, 3.0/1318=83, 1885=65, ~4003=53...(12) HG LEU 96 - H GLY 421 far 5 98 5 - 5.1-18.0 HG LEU 96 - H GLY 121 far 0 98 0 - 6.4-10.6 QB ALA 61 - H GLY 121 far 0 63 0 - 8.0-11.8 HB3 PRO 109 - H GLY 421 far 0 81 0 - 8.0-20.1 HB3 PRO 109 - H GLY 121 far 0 81 0 - 9.7-11.3 HB2 LEU 122 - H GLY 421 far 0 89 0 - 9.8-18.5 QB ALA 61 - H GLY 421 far 0 63 0 - 10.0-14.3 Violated in 1 structures by 0.03 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.05 A increased from 4.75 A): 1 out of 5 assignments used, quality = 0.96: QB ALA 117 + H GLY 121 OK 96 100 98 99 3.8-5.5 1487/1493=69, 4.5/619=66, 1490/1495=47, 7.4/621=28...(11) HB2 LEU 96 - H GLY 421 far 0 65 0 - 5.8-19.4 QG ARG 108 - H GLY 421 far 0 97 0 - 6.5-23.4 QB ALA 117 - H GLY 421 far 0 100 0 - 7.2-13.4 HB2 LEU 96 - H GLY 121 far 0 65 0 - 8.8-11.2 Violated in 6 structures by 0.12 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.39 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.83: QG1 VAL 119 + H GLY 121 OK 83 83 100 100 4.4-5.3 4.1/597=86, 3.2/621=76, 6.3=62, 6.0/619=53...(14) QG1 VAL 119 - H GLY 421 far 4 83 5 - 5.5-14.0 Violated in 1 structures by 0.01 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.96 A increased from 4.18 A): 5 out of 14 assignments used, quality = 0.97: QD1 LEU 122 + H GLY 121 OK 76 78 98 100 4.1-5.6 2.1/1318=84, 4.8/592=67, 3.1/1319=58, ~4003=53...(11) QD2 LEU 122 + H GLY 121 OK 63 76 83 100 3.6-5.8 2.1/1318=84, 4.8/592=67, 3.1/1319=58, ~4003=53...(13) QD2 LEU 118 + H GLY 121 OK 33 73 45 99 5.1-6.4 3.9/619=74, 5.8/1320=38, 6.4/621=35, 6.2/1321=34...(12) QQG VAL 104 + H GLY 121 OK 26 85 50 61 4.6-6.5 3585/617=42, 3946/621=13, 3578/1857=9, 3593/3909=9 QD1 ILE 100 + H GLY 121 OK 26 97 45 59 3.9-8.1 2730/621=47, 3.0/1676=14, 2726/7.9=8, 1302/7.9=2 QD1 ILE 100 - H GLY 421 far 17 97 18 - 3.9-12.6 QG2 ILE 100 - H GLY 121 poor 15 98 23 66 4.9-6.9 1675/592=43, 1676=21, 4039/8.3=14, 3946/621=6 QG2 ILE 100 - H GLY 421 far 5 98 5 - 4.6-14.3 HB3 LEU 96 - H GLY 421 far 2 60 3 - 5.1-18.8 QQG VAL 104 - H GLY 421 lone 0 85 28 1 3.2-14.8 QD1 LEU 122 - H GLY 421 far 0 78 0 - 5.8-15.8 QD2 LEU 118 - H GLY 421 far 0 73 0 - 6.7-15.2 QD2 LEU 122 - H GLY 421 far 0 76 0 - 6.9-15.7 HB3 LEU 96 - H GLY 121 far 0 60 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.45 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.92: HB3 ASP 120 + H LEU 122 OK 92 95 98 100 4.7-5.5 1493/592=86, 3.0/614=86, 1494/594=76, 6.6/616=45...(7) HB3 ASP 120 - H LEU 422 far 0 95 0 - 7.9-17.3 Violated in 2 structures by 0.00 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 9 assignments used, quality = 0.95: HG LEU 122 + H LEU 122 OK 95 99 98 98 1.5-2.9 3.0/1326=42, 3988=42, 2.1/3995=42, 3.0/1327=32...(14) HB3 GLN 101 - H LEU 422 far 0 76 0 - 4.2-21.7 HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.4-7.7 HB3 GLU 125 - H LEU 122 far 0 99 0 - 5.4-9.3 HG LEU 118 - H LEU 122 far 0 99 0 - 5.8-7.4 HB3 ARG 103 - H LEU 422 far 0 97 0 - 7.4-20.6 HB2 LEU 93 - H LEU 422 far 0 100 0 - 8.6-22.9 HG LEU 118 - H LEU 422 far 0 99 0 - 8.6-17.1 HB3 GLN 101 - H LEU 122 far 0 76 0 - 9.1-11.2 Violated in 3 structures by 0.05 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 3.08 A increased from 2.90 A): 1 out of 5 assignments used, quality = 0.87: HB2 LEU 122 + H LEU 122 OK 87 89 100 99 2.1-3.1 3986=53, 3.0/1324=52, 1.8/1327=48, 4014/3995=43...(13) HG LEU 96 - H LEU 122 far 0 98 0 - 6.2-10.4 HG LEU 96 - H LEU 422 far 0 98 0 - 7.1-18.2 QB ALA 61 - H LEU 122 far 0 63 0 - 9.0-12.3 HB3 PRO 109 - H LEU 422 far 0 81 0 - 9.8-20.9 Violated in 1 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.4-3.7 1.8/1326=91, 4.0=85, 3.0/1324=74, 4013/3995=58...(16) HG12 ILE 100 - H LEU 122 far 0 100 0 - 4.7-7.9 HG12 ILE 100 - H LEU 422 far 0 100 0 - 6.7-17.0 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + H LEU 122 OK 100 100 100 100 4.9-5.7 3958/616=88, 807/594=74, 2.1/3978=74, 6.3/592=55...(7) QG1 VAL 119 - H LEU 422 far 0 100 0 - 7.0-14.2 Violated in 7 structures by 0.04 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.69 A increased from 3.10 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 96 99 98 100 3.1-4.0 3995=95, 2.1/1324=86, 4014/1326=73, 2.1/3991=58...(17) QD2 LEU 122 + H LEU 122 OK 96 98 98 100 2.6-4.2 2.1/1324=86, 564/2.9=71, 3991=70, 2.1/3995=69...(19) QG2 ILE 100 - H LEU 122 far 8 76 10 - 3.9-5.7 QD1 ILE 100 - H LEU 122 far 7 100 8 - 3.8-7.4 QQG VAL 104 - H LEU 422 far 0 100 0 - 4.3-14.7 QQG VAL 104 - H LEU 122 far 0 100 0 - 4.4-5.8 QD1 ILE 100 - H LEU 422 far 0 100 0 - 6.2-12.5 QG2 ILE 100 - H LEU 422 far 0 76 0 - 6.4-13.8 QD1 LEU 122 - H LEU 422 far 0 99 0 - 6.9-15.5 QD2 LEU 122 - H LEU 422 far 0 98 0 - 7.7-15.1 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ARG 424 far 0 87 0 - 7.8-20.5 HA PRO 97 + H ARG 124 far 0 87 0 - 9.2-13.1 Violated in 20 structures by 6.53 A. Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H GLU 125 far 0 71 0 - 9.9-14.9 Violated in 20 structures by 8.63 A. Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.95: QG GLU 125 + H GLU 125 OK 95 96 100 99 2.1-4.3 4.4=87, 2.5/1334=83, 6.2/605=29, 6.9/589=21...(6) QG GLU 99 - H GLU 125 far 8 78 10 - 3.6-8.8 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.6-7.3 QB GLN 107 - H GLU 125 far 0 89 0 - 8.0-14.3 QG GLU 125 - H GLU 425 far 0 96 0 - 8.5-23.2 Violated in 2 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 4.20 A increased from 3.96 A): 2 out of 9 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.9-4.1 3.9=100 QG PRO 126 + H GLU 125 OK 33 100 35 94 4.2-6.0 ~4082=46, ~4083=45, 6.1=32, 6.0/1334=32...(8) QB GLU 99 - H GLU 125 lone 0 87 25 1 2.5-8.9 HB2 GLN 101 - H GLU 425 far 0 99 0 - 6.8-21.8 HB2 GLN 101 - H GLU 125 far 0 99 0 - 8.7-13.9 HB3 PRO 97 - H GLU 125 far 0 60 0 - 8.8-14.3 QB GLU 99 - H GLU 425 far 0 87 0 - 9.1-17.8 HG3 GLN 101 - H GLU 425 far 0 97 0 - 9.6-24.3 HG3 GLN 101 - H GLU 125 far 0 97 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.87: HB3 GLU 125 + H GLU 125 OK 87 99 100 89 2.1-3.3 3.9=64, 2.5/1332=43, 1337/589=25, 5.6/605=21 HB3 ARG 103 - H GLU 125 far 0 97 0 - 4.1-10.2 HG LEU 122 - H GLU 125 far 0 99 0 - 4.8-9.3 HB3 GLN 101 - H GLU 425 far 0 76 0 - 7.6-23.3 HB3 GLU 125 - H GLU 425 far 0 99 0 - 9.3-23.8 HB3 GLN 101 - H GLU 125 far 0 76 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 1.9-4.6 4.3=100 Violated in 2 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 6 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 2.0-4.4 4.3=100 HG2 ARG 103 - H GLU 125 poor 20 98 20 - 3.7-8.7 HB2 LEU 122 - H GLU 125 far 7 73 10 - 4.3-8.8 HG2 ARG 123 - H GLU 125 far 5 100 5 - 4.7-9.4 HB ILE 100 - H GLU 125 far 0 98 0 - 5.7-9.9 HG2 ARG 123 - H GLU 425 far 0 100 0 - 7.6-21.7 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.26 A increased from 3.78 A): 1 out of 5 assignments used, quality = 0.83: HB3 GLU 125 + H ARG 124 OK 83 99 100 84 3.5-4.4 1334/589=59, 6.3/1339=27, 6.6=26, 6.6/1338=24 HB3 ARG 103 - H ARG 124 poor 15 97 38 41 3.7-9.4 3556/3079=22, 3556/7.7=8, 2.9/1338=6, 3.3/3561=5...(6) HG LEU 122 - H ARG 124 far 12 99 13 - 4.0-5.9 HB3 GLN 101 - H ARG 424 far 0 76 0 - 7.0-22.9 HB3 GLN 101 - H ARG 124 far 0 76 0 - 8.5-13.2 Violated in 3 structures by 0.02 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.77 A increased from 3.55 A): 1 out of 5 assignments used, quality = 0.95: HB3 ARG 124 + H ARG 124 OK 95 96 100 99 2.3-3.8 4.0=82, 2.5/1339=55, 4.3/589=37, 4052/5.0=36...(11) HB ILE 100 - H ARG 124 far 10 100 10 - 3.5-6.8 HG2 ARG 103 - H ARG 124 poor 8 78 40 26 2.0-7.6 4038/3079=14, 2.9/1337=8, 2.5/3561=5, 4038/1340=2 HG2 ARG 123 - H ARG 124 far 7 97 8 - 4.0-6.0 HG2 ARG 123 - H ARG 424 far 0 97 0 - 7.5-19.6 Violated in 1 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.81: QG ARG 124 + H ARG 124 OK 81 81 100 100 2.3-4.3 4.2=97, 2.5/1338=69, 573/3.0=62, 4.3/589=47...(12) Violated in 1 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 1.9-4.6 3079=95, 3992/4.6=58, 934/3.6=50, 564/6.9=39...(14) QD1 LEU 122 + H ARG 124 OK 66 99 68 100 4.3-6.4 2.1/3079=91, 5.1/609=57, 3995/7.1=35, 7.7=30...(12) QG2 ILE 100 + H ARG 124 OK 64 76 95 89 2.5-5.0 4039/4.0=50, 1676=37, 4021/3.6=26, 3554/5.3=20...(7) QD1 ILE 100 - H ARG 124 far 7 100 8 - 5.1-7.9 QQG VAL 104 - H ARG 124 far 0 100 0 - 6.0-8.4 QQG VAL 104 - H ARG 424 far 0 100 0 - 7.6-16.5 QD1 ILE 100 - H ARG 424 far 0 100 0 - 9.4-13.6 QG2 ILE 100 - H ARG 424 far 0 76 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 3.9-6.0 1789/315=78, 5.0/291=62, 211/5.7=46, 2.1/283=46...(16) QD2 LEU 73 - H TRP 372 far 5 95 5 - 5.6-10.6 Violated in 5 structures by 0.04 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.86: QD2 LEU 93 + HE21 GLN 105 OK 86 90 95 100 2.1-5.7 2.1/1224=78, 1231/1.7=74, ~3273=68, ~1230=61...(8) QD2 LEU 93 - HE21 GLN 405 far 0 90 0 - 7.1-20.4 QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 7.7-12.4 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 9.2-20.2 Violated in 1 structures by 0.03 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 13 assignments used, quality = 0.94: HB2 LEU 45 + H ARG 44 OK 80 83 100 96 4.2-4.7 685/124=63, 4.6/127=39, 6.9/710=24, 1583/6.8=22...(13) HB3 GLU 53 + H GLU 54 OK 70 70 100 99 2.9-4.0 4.6=80, 3.0/721=75, 2095/4.6=25, 1.8/2097=25...(12) HB3 GLU 41 - H ARG 44 far 6 83 8 - 4.5-6.1 HG3 ARG 123 - H GLU 54 far 1 55 3 - 4.5-11.1 QB ARG 48 - H ARG 44 far 0 99 0 - 5.5-7.7 HB3 GLU 53 - H GLU 354 far 0 70 0 - 5.6-19.5 QB LEU 84 - H ARG 44 far 0 83 0 - 7.9-11.6 QE MET 83 - H ARG 44 far 0 100 0 - 8.5-11.0 HB3 ARG 74 - H ARG 44 far 0 78 0 - 8.6-11.8 HB3 ARG 124 - H GLU 54 far 0 55 0 - 8.6-15.7 HG3 ARG 123 - H GLU 354 far 0 55 0 - 8.7-17.6 HB2 LEU 86 - H ARG 44 far 0 97 0 - 8.9-16.2 HB3 ARG 74 - H ARG 344 far 0 78 0 - 9.6-21.2 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 1 out of 14 assignments used, quality = 0.80: QG GLU 54 + H GLU 54 OK 80 82 100 98 1.7-2.0 101/3.0=73, 4.4=70, 809/4.6=30, 6.2/721=25...(10) HG3 GLU 67 - H ARG 344 far 2 97 3 - 4.3-23.2 HG2 PRO 97 - H GLU 54 far 2 63 3 - 3.9-7.9 HG2 PRO 40 - H ARG 44 far 0 100 0 - 5.8-6.9 HG3 GLU 76 - H ARG 44 far 0 85 0 - 6.3-15.8 HB VAL 119 - H GLU 54 far 0 81 0 - 6.5-12.0 HG2 PRO 97 - H GLU 354 far 0 63 0 - 6.6-15.9 QG GLU 54 - H GLU 354 far 0 82 0 - 6.7-14.7 HG2 PRO 58 - H GLU 354 far 0 81 0 - 6.7-16.0 HB2 PRO 38 - H ARG 44 far 0 100 0 - 8.0-10.7 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.2-11.2 HB VAL 119 - H GLU 354 far 0 81 0 - 8.4-17.1 HG3 GLU 76 - H ARG 344 far 0 85 0 - 8.6-20.4 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.97 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.69: QE PHE 47 + HE ARG 48 OK 69 71 98 99 2.4-5.4 2.2/1346=79, 1982/2.5=57, 1988/2.9=55, ~1981=45...(7) HZ2 TRP 72 - HE ARG 48 far 9 60 15 - 4.3-11.2 H GLU 67 - HE ARG 348 lone 5 99 38 13 1.2-21.4 1982/2.5=4, 1988/3.2=3, 111/6.3=3, 1994/4.2=2 HH2 TRP 72 - HE ARG 48 lone 0 100 23 1 3.2-10.8 QE PHE 47 - HE ARG 348 far 0 71 0 - 5.9-16.1 Violated in 2 structures by 0.03 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.34: HZ PHE 47 + HE ARG 48 OK 34 83 48 87 4.0-7.4 2.2/1345=66, ~1982=38, ~1988=36 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 6.7-13.1 H LEU 86 - HE ARG 48 far 0 97 0 - 6.9-15.9 HZ PHE 47 - HE ARG 348 far 0 83 0 - 8.4-18.3 Violated in 19 structures by 0.65 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 48 - HE ARG 348 far 0 100 0 - 10.0-21.8 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 2.9=100 HG LEU 45 - HE ARG 48 far 2 95 3 - 3.7-9.8 QG ARG 46 - HE ARG 48 far 0 85 0 - 5.3-10.7 QB ALA 95 - HE ARG 48 far 0 90 0 - 6.2-10.4 QB ALA 43 - HE ARG 48 far 0 85 0 - 6.7-10.7 QB ALA 95 - HE ARG 348 far 0 90 0 - 6.8-15.1 QB ALA 43 - HE ARG 348 far 0 85 0 - 7.6-18.7 QG ARG 46 - HE ARG 348 far 0 85 0 - 8.6-21.8 QG ARG 48 - HE ARG 348 far 0 97 0 - 9.4-20.3 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 10 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.5-4.0 4.2=100 HB2 LEU 45 - HE ARG 48 far 4 78 5 - 4.8-9.3 HG LEU 86 - HE ARG 48 far 3 63 5 - 4.2-16.1 HB2 LEU 86 - HE ARG 48 far 2 95 3 - 4.1-18.0 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 7.4-12.0 HB2 LEU 62 - HE ARG 48 far 0 71 0 - 8.5-15.6 QB LEU 84 - HE ARG 48 far 0 78 0 - 8.6-13.0 QB LEU 84 - HE ARG 348 far 0 78 0 - 9.0-17.1 QB ARG 48 - HE ARG 348 far 0 100 0 - 9.4-21.0 HB2 LEU 62 - HE ARG 348 far 0 71 0 - 9.4-20.0 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 2.0-5.5 1185/2.5=93, 5.8=76, ~747=52, ~744=50...(7) HD3 PRO 112 - HE ARG 48 far 0 65 0 - 6.7-18.7 HA2 GLY 110 - HE ARG 48 far 0 93 0 - 7.8-24.9 HA ARG 48 - HE ARG 348 far 0 100 0 - 8.3-21.3 Violated in 1 structures by 0.01 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 3 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 4.6-10.1 QG PRO 38 - HA PRO 338 far 0 100 0 - 9.8-27.6 Violated in 0 structures by 0.00 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 QD PRO 38 - HA PRO 338 far 0 100 0 - 8.7-28.2 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100 Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 4.2-10.8 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 2 assignments used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 QD PRO 38 - HB2 PRO 338 far 0 100 0 - 9.9-29.7 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 59 65 100 90 2.2-4.0 3.9/51=69, 2633/1631=45, 695/740=15, ~227=14...(6) HA ARG 44 - HA PRO 40 far 0 100 0 - 6.1-8.2 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 5 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 GLU 76 - HA PRO 40 lone 0 89 33 1 2.9-13.7 HG3 GLU 76 - HA PRO 340 far 0 89 0 - 6.1-20.3 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.6-8.5 HG3 GLU 67 - HA PRO 340 far 0 95 0 - 8.4-25.2 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 340 far 2 89 3 - 3.4-17.1 HG3 GLU 76 - QB PRO 40 lone 0 89 25 0 1.8-11.1 HG3 GLU 67 - QB PRO 340 far 0 95 0 - 7.0-22.3 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 7.6-9.1 HG2 PRO 40 - QB PRO 340 far 0 100 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 5.0-8.4 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 5.3-8.9 HG LEU 68 - HA GLU 341 far 0 96 0 - 7.5-24.0 HG LEU 68 - HA GLU 41 far 0 96 0 - 8.9-12.9 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 8 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.2-2.5 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.4-8.6 HG LEU 86 - HA GLU 41 far 0 97 0 - 6.6-14.2 HB3 ARG 74 - HA GLU 341 far 0 100 0 - 6.7-22.5 QE MET 83 - HA GLU 41 far 0 78 0 - 8.1-11.4 HG LEU 87 - HA GLU 41 far 0 95 0 - 8.2-12.2 QE MET 83 - HA GLU 341 far 0 78 0 - 8.9-17.1 HG LEU 84 - HA GLU 41 far 0 76 0 - 9.5-14.5 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 2 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.5-4.0 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 7.2-11.6 Violated in 10 structures by 0.03 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 HA LEU 87 - HB2 GLU 41 far 0 60 0 - 8.8-16.0 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 7 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 6.5-9.6 HB3 ARG 74 - HB2 GLU 341 far 0 100 0 - 6.8-24.5 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 7.1-16.4 QE MET 83 - HB2 GLU 41 far 0 78 0 - 8.8-13.5 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 9.4-14.7 QE MET 83 - HB2 GLU 341 far 0 78 0 - 9.5-18.5 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.76 A increased from 2.59 A): 1 out of 2 assignments used, quality = 0.83: * HG2 GLU 41 + HB2 GLU 41 OK 83 100 100 83 2.3-2.8 3.0=77, 734/736=25 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 8.8-13.9 Violated in 1 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 SER 79 - HB3 ARG 74 far 2 70 3 - 3.9-11.5 HA SER 79 - HB3 ARG 74 far 0 70 0 - 4.6-10.2 HA GLU 41 - HB3 ARG 374 far 0 93 0 - 6.7-22.5 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 8.9-15.3 HA SER 79 - HB3 ARG 374 far 0 70 0 - 9.9-15.5 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 8 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 4.4-9.2 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 4.4-9.2 HB2 GLU 41 - HB3 ARG 374 far 0 93 0 - 6.8-24.5 HG LEU 68 - HB3 GLU 341 far 0 96 0 - 7.8-26.2 QG PRO 38 - HB3 GLU 341 far 0 99 0 - 8.9-24.0 QG PRO 38 - HB3 ARG 374 far 0 91 0 - 9.9-23.8 HG LEU 68 - HB3 ARG 74 far 0 86 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HB3 ARG 74 far 0 87 0 - 8.4-11.6 HG2 GLU 41 - HB3 ARG 374 far 0 93 0 - 8.4-26.1 HB VAL 88 - HB3 ARG 74 far 0 91 0 - 9.2-15.0 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 39 - QB ALA 42 far 2 100 3 - 3.1-4.5 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA GLU 114 - QB ALA 402 far 0 35 0 - 6.5-21.6 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.7-9.6 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.9-10.0 HA LEU 68 - QB ALA 342 far 0 99 0 - 9.3-20.2 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 16 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 + HA ALA 42 OK 24 94 35 74 2.1-5.2 2.1/1581=47, 3.0/1583=37, 1949/680=11, ~1951=8 HG LEU 45 - HA ALA 43 far 0 99 0 - 3.6-8.0 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.9-5.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.3-9.9 QG ARG 74 - HA ALA 43 far 0 76 0 - 6.5-11.5 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.0-10.1 HG2 LYS 80 - HA ALA 343 far 0 95 0 - 8.0-26.1 QG ARG 48 - HA ALA 343 far 0 98 0 - 8.3-21.1 QG ARG 66 - HA ALA 343 far 0 87 0 - 8.7-20.3 QG ARG 74 - HA ALA 42 far 0 68 0 - 8.7-14.7 QG ARG 74 - HA ALA 342 far 0 68 0 - 9.1-23.3 QG ARG 66 - HA ALA 342 far 0 79 0 - 9.4-23.5 HG LEU 45 - HA ALA 343 far 0 99 0 - 9.5-25.6 QB ALA 43 - HA ALA 342 far 0 96 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 far 0 83 0 - 3.6-5.6 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.9-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.3-6.8 HA LEU 68 - QB ALA 343 far 0 83 0 - 7.7-15.4 HA ALA 42 - QB ALA 343 far 0 96 0 - 9.9-20.2 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 98 100 100 98 2.2-3.0 3.0=90, 884/883=38, 145/3.0=21, ~779=17...(11) HG LEU 62 - HB2 LEU 362 far 5 100 5 - 0.9-9.4 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 3.7-17.6 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 4.8-8.0 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 5.6-11.5 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 6.1-11.5 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 13 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 95 - HB2 LEU 362 far 7 100 8 - 1.2-11.4 QB ALA 95 - HB2 LEU 62 far 5 100 5 - 2.6-9.7 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.3-7.6 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.5-8.9 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.2-5.9 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 6.3-13.0 QG ARG 66 - HB2 LEU 345 far 0 73 0 - 7.5-22.8 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 8.5-19.5 QG ARG 74 - HB2 LEU 345 far 0 60 0 - 8.6-23.2 QG ARG 48 - HB2 LEU 62 far 0 100 0 - 8.7-14.9 QB ALA 43 - HB2 LEU 345 far 0 99 0 - 8.7-19.8 QG ARG 74 - HB2 LEU 45 far 0 60 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 2 65 3 - 3.5-5.3 HG2 ARG 70 - HB3 LEU 345 far 0 97 0 - 9.7-27.0 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 4.1-7.3 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.7-7.1 QG ARG 66 - HB3 LEU 345 far 0 73 0 - 8.2-23.4 QB ALA 43 - HB3 LEU 345 far 0 99 0 - 8.4-21.0 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 14 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 4.2-17.9 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 4.2-10.7 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 5.0-8.3 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 5.1-12.4 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 5.2-15.8 HG LEU 118 - HA GLN 59 far 0 53 0 - 6.5-11.5 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 6.8-10.3 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 6.8-13.2 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 7.1-11.8 HG LEU 118 - HA GLN 359 far 0 53 0 - 8.1-14.0 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 8.5-12.8 HB3 GLN 101 - HA GLN 359 far 0 33 0 - 9.5-19.5 HG LEU 122 - HA GLN 59 far 0 53 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.3 3.3=100 QG ARG 48 - HA ARG 46 far 2 60 3 - 3.9-6.8 QG ARG 48 - HA ARG 346 far 0 60 0 - 8.1-21.7 QG ARG 48 - HA GLN 359 far 0 28 0 - 10.0-20.4 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 10 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 3.2-3.9 1170=100, 661/2.9=69, ~664=47, ~1961=40...(6) HB2 PHE 50 - HA GLN 359 far 0 57 0 - 5.6-18.9 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.9-6.5 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 6.5-8.9 HD3 PRO 97 - HA GLN 359 far 0 44 0 - 6.6-15.4 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 8.4-11.8 QD ARG 103 - HA GLN 359 far 0 53 0 - 8.6-20.6 QD ARG 103 - HA GLN 59 far 0 53 0 - 8.7-17.5 HB2 PHE 47 - HA GLN 359 far 0 43 0 - 8.9-19.2 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 12 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HA ILE 100 - HB3 ARG 103 far 5 29 18 - 2.0-4.9 QA GLY 121 - HB3 ARG 403 far 0 61 0 - 4.3-20.8 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 4.4-14.8 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.3-7.1 QA GLY 127 - HB3 ARG 403 far 0 54 0 - 6.5-25.3 HA GLN 71 - QB ARG 46 far 0 100 0 - 6.5-9.8 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.7-9.4 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.3-8.4 HA GLN 91 - QB ARG 46 far 0 97 0 - 8.0-14.3 HA GLN 105 - HB3 ARG 403 far 0 59 0 - 8.7-27.3 QA GLY 106 - HB3 ARG 403 far 0 30 0 - 9.7-26.1 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.2-7.6 QG ARG 48 - QB ARG 346 far 0 60 0 - 6.0-18.2 HG2 LYS 80 - QB ARG 346 far 0 71 0 - 9.9-24.6 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.2=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.0-3.3 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.2-5.0 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 6.2-8.3 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 7.0-11.7 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.1-10.6 HD2 ARG 108 - HB3 ARG 403 far 0 49 0 - 9.4-31.7 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 PHE 50 + HA PHE 47 OK 82 93 100 88 2.9-5.8 2013/2486=63, 2014/2379=51, 2026/6.8=32 QD ARG 46 - HA PHE 47 far 4 85 5 - 5.2-6.5 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 4 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 66 - HA PHE 347 far 7 100 8 - 4.4-21.4 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 8.9-13.4 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 347 far 12 100 13 - 4.3-19.3 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 6.9-11.3 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 8.2-11.0 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 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 8.8-12.8 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 8.9-16.6 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 2 85 3 - 4.0-6.1 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 5.0-7.6 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.3-10.0 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 7.9-14.3 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 8.2-11.0 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 4 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 66 - HA CYS 349 far 0 99 0 - 7.2-23.7 HB2 PHE 92 - HA CYS 49 far 0 81 0 - 9.2-15.0 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 9.6-14.5 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 2.6-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.7-6.7 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.2-3.0 3.0=100 QD ARG 103 - HA GLU 99 far 9 74 13 - 3.6-8.4 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 5.1-8.6 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.9-8.0 QD ARG 46 - HA PHE 50 far 0 100 0 - 8.6-10.3 HB2 PHE 50 - HA PHE 350 far 0 100 0 - 9.5-18.8 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 50 - HA PHE 350 far 0 100 0 - 8.6-19.9 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 64 - HB2 PHE 350 lone 1 81 30 3 3.6-18.7 ~80=2 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 5.2-9.2 HA PHE 50 - HB2 PHE 350 far 0 100 0 - 9.5-18.8 HD2 PRO 112 - HB2 PHE 50 far 0 99 0 - 10.0-16.7 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 HB3 PHE 50 - HB2 PHE 350 far 0 100 0 - 7.5-17.1 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB3 PHE 350 far 12 81 15 - 3.6-18.7 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.6-9.7 HA PHE 50 - HB3 PHE 350 far 0 100 0 - 8.6-19.9 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 5 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 19 93 20 - 2.9-7.5 HB2 PHE 50 - HB3 PHE 350 far 0 100 0 - 7.5-17.1 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 7.7-10.6 HB2 PHE 47 - HB3 PHE 350 far 0 93 0 - 8.8-18.4 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 HIS 51 - HA HIS 351 far 0 100 0 - 7.8-20.4 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.8-3.0 3.0=100 HA HIS 51 - HB2 HIS 351 far 0 100 0 - 7.8-20.4 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 9 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 QB TYR 52 - HA TYR 352 far 3 100 3 - 3.8-12.0 HB2 ASP 120 - HA TYR 52 far 0 83 0 - 7.4-14.0 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.4-9.7 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 7.4-18.1 QB TYR 52 - HA GLN 64 far 0 71 0 - 7.5-13.2 QB TYR 52 - HA GLU 414 far 0 69 0 - 7.7-17.6 QB TYR 52 - HA GLN 364 far 0 71 0 - 8.6-17.1 HB3 TRP 72 - HA GLN 364 far 0 50 0 - 9.9-23.3 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 HD2 PRO 58 - QB TYR 352 poor 12 97 23 54 2.9-10.9 ~2161=17, 846/847=13, 1.8/2061=12, 2180/3.9=9...(8) HA TYR 52 - QB TYR 352 far 3 100 3 - 3.8-12.0 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 5.2-7.5 HA ALA 63 - QB TYR 352 far 0 100 0 - 6.7-16.5 HA GLN 64 - QB TYR 52 far 0 85 0 - 7.5-13.2 HA GLU 114 - QB TYR 352 far 0 93 0 - 7.7-17.6 HA ALA 63 - QB TYR 52 far 0 100 0 - 7.7-13.1 HA GLN 64 - QB TYR 352 far 0 85 0 - 8.6-17.1 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 20 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 GLN 101 - HA ALA 417 poor 16 72 23 - 1.7-22.5 HB VAL 104 - HA ALA 417 far 12 96 13 - 1.8-18.6 HG LEU 93 - HA ALA 417 far 9 72 13 - 3.4-21.5 HB2 GLU 53 - HA GLU 353 far 0 100 0 - 4.8-20.9 HB2 PRO 109 - HA ALA 417 far 0 85 0 - 5.5-18.3 QB ARG 123 - HA ALA 417 far 0 99 0 - 5.8-16.7 HB3 PRO 98 - HA ALA 417 far 0 89 0 - 6.1-26.1 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 6.4-21.4 HB VAL 104 - HA ALA 117 far 0 96 0 - 6.4-9.6 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.2-8.8 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 7.4-14.4 HG LEU 93 - HA ALA 117 far 0 72 0 - 7.5-13.4 QB ARG 123 - HA GLU 53 far 0 100 0 - 7.5-12.5 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.7-9.5 HB2 GLU 53 - HA ALA 417 far 0 99 0 - 8.0-21.9 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 8.2-15.3 HB3 PRO 98 - HA GLU 353 far 0 92 0 - 8.8-22.9 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 9.0-11.5 HB3 GLN 101 - HA GLU 353 far 0 76 0 - 9.6-19.5 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 10 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.7-3.2 3.3=100 HB2 GLU 60 - HA GLU 353 far 2 71 3 - 3.7-17.0 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 4.2-14.3 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.1-6.5 QG GLU 53 - HA GLU 353 far 0 100 0 - 5.3-18.2 HB2 LEU 118 - HA ALA 417 far 0 54 0 - 5.9-16.8 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 6.3-13.2 QG GLU 53 - HA ALA 417 far 0 98 0 - 6.4-19.1 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 6.7-9.5 QG GLU 53 - HA ALA 117 far 0 98 0 - 8.4-15.9 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 2.7-3.2 3.3=89, 3.0/2093=48, 718/4.8=26, 67/2089=23...(16) HA GLU 60 - QG GLU 353 far 0 97 0 - 4.2-17.1 HA THR 56 - QG GLU 53 far 0 83 0 - 4.2-6.3 HA THR 56 - QG GLU 353 far 0 83 0 - 4.3-17.6 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 4.8-8.0 HA GLU 53 - QG GLU 353 far 0 100 0 - 5.3-18.2 HA GLU 60 - QG GLU 53 far 0 97 0 - 5.5-9.3 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 5.6-15.9 HA ALA 117 - QG GLU 353 far 0 99 0 - 6.4-19.1 HA ALA 117 - QG GLU 53 far 0 99 0 - 8.4-15.9 Violated in 1 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLU 53 - QG GLU 353 far 0 100 0 - 5.7-20.0 QB ARG 123 - QG GLU 53 far 0 100 0 - 7.3-13.5 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 8.4-12.6 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 8.6-14.2 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A): 1 out of 12 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 PRO 97 - HA GLU 354 far 9 89 10 - 1.5-15.8 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 4.0-7.8 HB3 PRO 98 - HA GLU 354 far 0 60 0 - 5.1-21.8 QB GLU 99 - HA GLU 354 far 0 63 0 - 5.8-16.2 QB GLU 99 - HA GLU 54 far 0 63 0 - 5.9-10.0 QB GLU 54 - HA GLU 354 far 0 100 0 - 6.4-12.8 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.2-10.3 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 7.7-16.7 HB2 ARG 103 - HA GLU 54 far 0 78 0 - 9.4-13.3 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 9.9-14.0 HG LEU 93 - HA GLU 354 far 0 81 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 1 out of 8 assignments used, quality = 0.98: * QG GLU 54 + HA GLU 54 OK 98 100 100 98 2.5-3.1 2188=88, 1344/3.0=38, 2190/2183=31, 809/3.6=26...(12) HG2 PRO 97 - HA GLU 54 far 0 83 0 - 4.1-7.7 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 4.3-15.3 HB VAL 119 - HA GLU 54 far 0 99 0 - 4.5-10.2 QG GLU 54 - HA GLU 354 far 0 100 0 - 4.6-12.9 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.1-8.7 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 6.6-13.5 HB VAL 119 - HA GLU 354 far 0 99 0 - 8.6-15.8 Violated in 0 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.1-2.3 2.5=100 HD2 PRO 97 - QB GLU 354 far 2 95 3 - 3.0-13.3 HD3 PRO 98 - QB GLU 354 lone 0 100 23 0 2.1-17.1 QA GLY 128 - QB GLU 354 far 0 99 0 - 4.0-23.1 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 4.3-6.5 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 4.9-16.4 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 5.5-9.2 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 5.7-13.6 QA GLY 128 - QB GLU 54 far 0 99 0 - 6.1-18.4 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.3-8.2 HA GLU 54 - QB GLU 354 far 0 100 0 - 6.4-12.8 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 8 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 3.7-7.4 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 3.8-14.3 QG GLU 54 - QB GLU 354 far 0 100 0 - 5.0-11.9 HB VAL 119 - QB GLU 54 far 0 99 0 - 5.2-10.9 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 6.9-13.8 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 7.0-9.6 HB VAL 119 - QB GLU 354 far 0 99 0 - 8.4-15.2 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 55 - HA ALA 355 far 0 100 0 - 5.9-17.6 QB ALA 115 - HA ALA 355 far 0 63 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.6-4.2 HA THR 56 - QB ALA 55 far 0 68 0 - 3.7-4.1 HA THR 56 - QB ALA 355 far 0 68 0 - 4.1-17.6 HB THR 56 - QB ALA 355 far 0 97 0 - 4.7-18.4 HA ALA 55 - QB ALA 355 far 0 100 0 - 5.9-17.6 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.70 A increased from 2.40 A): 1 out of 7 assignments used, quality = 0.99: * HB THR 56 + HA THR 56 OK 99 100 100 99 2.3-2.7 112=95, 2119/3.0=28, 2118/3.6=19, 4150/2106=15...(11) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.7 HA ALA 55 - HA THR 356 far 0 97 0 - 5.5-19.2 HB THR 56 - HA THR 356 far 0 100 0 - 6.2-19.2 HA ALA 61 - HA THR 56 far 0 68 0 - 7.4-9.6 HA ALA 61 - HA THR 356 far 0 68 0 - 9.1-17.4 HB2 SER 111 - HA THR 356 far 0 85 0 - 9.1-23.7 Violated in 0 structures by 0.00 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 3 100 3 - 3.8-14.1 HG3 GLN 91 - HA THR 356 far 0 100 0 - 8.9-22.6 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.75 A increased from 2.59 A): 1 out of 8 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.3-2.7 110=100, 3.0/2119=29, 3.6/2118=20, 2106/4150=16...(11) HA GLU 53 - HB THR 356 far 4 83 5 - 2.8-18.9 HA GLU 53 - HB THR 56 far 0 83 0 - 4.5-7.2 HA ALA 117 - HB THR 356 far 0 96 0 - 4.9-17.9 HA ALA 55 - HB THR 56 far 0 68 0 - 5.2-5.7 HA THR 56 - HB THR 356 far 0 100 0 - 6.2-19.2 HA ALA 55 - HB THR 356 far 0 68 0 - 6.3-20.1 HA ALA 117 - HB THR 56 far 0 96 0 - 8.9-17.0 Violated in 0 structures by 0.00 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 56 - HB THR 356 far 3 100 3 - 2.8-14.7 HG3 GLN 91 - HB THR 356 far 0 100 0 - 8.3-22.0 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 9 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLU 60 - HA PRO 58 far 5 95 5 - 3.7-8.0 HB2 PRO 58 - HA PRO 358 far 3 100 3 - 3.5-8.2 HG2 GLU 60 - HA PRO 358 far 2 95 3 - 3.2-13.6 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 5.3-15.7 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 6.2-9.5 QG GLN 105 - HA PRO 358 far 0 99 0 - 6.9-19.0 HB2 PRO 98 - HA PRO 358 far 0 99 0 - 8.9-19.9 QG GLN 105 - HA PRO 58 far 0 99 0 - 9.7-13.6 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 14 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 10 100 10 - 4.0-7.8 HG3 GLN 101 - HA PRO 358 far 2 78 3 - 4.6-17.0 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 5.3-10.0 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 6.6-10.8 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 6.8-10.2 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 7.0-14.8 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 7.3-11.2 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 7.4-12.8 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 7.5-12.7 QB GLN 105 - HA PRO 358 far 0 83 0 - 8.4-18.9 QB GLU 99 - HA PRO 58 far 0 60 0 - 9.2-12.9 HG3 PRO 98 - HA PRO 358 far 0 65 0 - 9.5-19.6 QB GLU 99 - HA PRO 358 far 0 60 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 58 + HA PRO 358 OK 34 100 50 68 2.8-8.9 986=17, 2166/169=16, ~4261=11, ~2155=11...(12) HG3 GLU 113 - HA PRO 358 far 0 60 0 - 7.4-15.5 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 58 - HB2 PRO 358 far 3 100 3 - 3.5-8.2 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 15 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 58 - HB2 PRO 358 far 15 100 15 - 3.2-7.2 HG3 GLN 101 - HB2 PRO 358 far 2 78 3 - 3.2-15.8 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 5.0-11.4 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 5.3-13.4 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.4-9.1 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 5.5-11.6 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 5.6-10.0 QB GLN 105 - HB2 PRO 358 far 0 83 0 - 6.4-17.4 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 6.4-10.6 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 8.2-12.4 HG3 PRO 98 - HB2 PRO 358 far 0 65 0 - 8.3-18.5 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 8.7-11.7 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 8.9-14.3 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 1 out of 9 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 - HB2 PRO 358 poor 10 100 20 52 1.9-8.9 2.3/2155=9, 4255/1.8=8, ~118=7, 2179/230=7...(13) HB VAL 119 - HB2 PRO 58 far 5 98 5 - 3.3-6.3 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 5.2-9.0 HB VAL 119 - HB2 PRO 358 far 0 98 0 - 5.4-10.8 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 6.1-12.3 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 6.1-9.5 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 6.8-12.4 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB3 PRO 358 far 5 100 5 - 4.0-7.8 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 11 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - HB3 PRO 358 far 8 100 8 - 3.2-7.2 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 4.4-14.7 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 4.9-10.9 QG GLN 105 - HB3 PRO 358 far 0 99 0 - 5.1-17.7 HG2 GLU 60 - HB3 PRO 358 far 0 95 0 - 5.6-12.8 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 5.6-9.1 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 8.0-14.3 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 8.6-13.0 HB2 PRO 98 - HB3 PRO 358 far 0 99 0 - 9.3-19.8 HG2 GLU 114 - HB3 PRO 358 far 0 100 0 - 9.7-15.4 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): 1 out of 11 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 58 - HB3 PRO 358 far 13 100 13 - 1.3-7.7 HB VAL 119 - HB3 PRO 58 far 2 98 3 - 3.6-7.2 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 5.4-10.5 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 5.8-10.8 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 6.0-11.2 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 6.8-13.5 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 7.1-13.1 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 7.9-11.3 HB2 GLN 64 - HB3 PRO 58 far 0 78 0 - 9.9-12.6 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 21 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLN 59 - HA GLN 359 far 8 100 8 - 1.8-8.0 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 4.6-10.8 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 4.9-7.3 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.4-5.7 QB GLU 67 - HA ARG 346 far 0 52 0 - 5.6-22.8 HB2 GLU 60 - HA GLN 359 far 0 90 0 - 5.9-10.3 QB GLU 114 - HA GLN 59 far 0 100 0 - 6.3-11.7 QG GLU 90 - HA GLN 359 far 0 57 0 - 7.1-19.0 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 8.1-14.0 QG GLU 90 - HA ARG 46 far 0 27 0 - 8.2-17.4 HG2 PRO 109 - HA GLN 359 far 0 100 0 - 8.3-17.5 QB GLU 114 - HA GLN 359 far 0 100 0 - 8.5-12.7 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 8.6-13.9 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.1-12.5 HG3 PRO 97 - HA GLN 359 far 0 97 0 - 9.1-16.5 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.1-12.0 QB GLN 105 - HA GLN 359 far 0 92 0 - 9.6-20.1 QB GLU 85 - HA GLN 59 far 0 95 0 - 9.8-14.6 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 9.8-13.3 QB GLU 67 - HA GLN 59 far 0 96 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 4.16 A increased from 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-4.2 3.7=100 HG2 GLN 59 - HA GLN 359 poor 8 100 20 39 3.0-10.5 2204=10, 2223/3.0=9, 2206/2197=7, 3.5/867=7...(7) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 5.8-8.0 HG3 GLN 64 - HA GLN 359 far 0 83 0 - 7.0-12.9 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 8.6-12.6 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 9.5-14.2 HG3 GLN 64 - HA ARG 346 far 0 41 0 - 9.7-24.3 Violated in 2 structures by 0.01 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 13 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HA GLN 59 - QB GLN 359 far 8 100 8 - 1.8-8.0 HA PRO 112 - QB GLN 359 far 0 73 0 - 3.9-12.9 HA ALA 115 - QB GLN 59 far 0 85 0 - 5.4-11.6 HA LEU 89 - QB GLN 359 far 0 83 0 - 5.4-14.9 HA PRO 112 - QB GLN 59 far 0 73 0 - 5.6-9.8 QA GLY 121 - QB GLN 59 far 0 81 0 - 5.8-12.1 HA ALA 115 - QB GLN 359 far 0 85 0 - 6.2-13.7 HA GLN 91 - QB GLN 359 far 0 93 0 - 6.5-18.5 HA LEU 89 - QB GLN 59 far 0 83 0 - 7.4-12.0 HA GLN 105 - QB GLN 359 far 0 87 0 - 8.8-19.8 QA GLY 121 - QB GLN 359 far 0 81 0 - 8.9-13.4 HA GLN 105 - QB GLN 59 far 0 87 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLN 59 - QB GLN 359 far 3 100 3 - 3.5-8.4 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 5.5-8.1 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 5.5-13.5 HB3 CYS 69 - QB GLN 359 far 0 99 0 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 2 out of 30 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.6-3.0 3.0=88, 2250/3.0=40, 3.0/2227=37, 891/3.6=30...(14) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 HB2 PRO 112 - HA GLU 360 far 3 63 5 - 1.9-14.6 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.5-4.7 QB GLN 71 - HA GLU 67 far 0 79 0 - 3.6-7.2 QG GLU 53 - HA GLU 360 far 0 65 0 - 4.2-17.1 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 4.5-11.2 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 5.0-7.5 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.5-9.3 QB GLN 59 - HA GLU 360 far 0 90 0 - 5.7-10.8 QB GLU 85 - HA GLU 367 far 0 91 0 - 5.8-16.1 QB GLU 114 - HA GLU 360 far 0 96 0 - 5.9-16.9 QB GLU 85 - HA GLU 67 far 0 91 0 - 6.5-13.4 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.6-8.4 QG GLU 90 - HA GLU 367 far 0 81 0 - 7.2-20.3 QG GLU 90 - HA GLU 360 far 0 93 0 - 7.5-21.8 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.7-10.7 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 7.8-11.1 QB GLN 71 - HA GLU 367 far 0 79 0 - 8.1-16.0 QB GLU 67 - HA GLU 367 far 0 90 0 - 8.2-12.2 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 8.3-14.6 QB GLU 114 - HA GLU 60 far 0 96 0 - 8.4-15.5 HG3 PRO 40 - HA GLU 367 far 0 79 0 - 8.6-26.0 HG3 MET 83 - HA GLU 67 far 0 61 0 - 8.9-14.3 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 8.9-13.9 HG3 MET 83 - HA GLU 367 far 0 61 0 - 9.3-20.8 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 9.4-21.8 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.7-19.3 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.8-19.2 QB GLU 67 - HA GLU 360 far 0 100 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.0-3.4 2227=100, 2245/3.0=38, 3.0/134=34, ~860=32...(14) HG2 GLU 60 - HA GLU 360 far 0 100 0 - 4.9-13.6 HB2 PRO 58 - HA GLU 360 far 0 95 0 - 5.1-13.8 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 5.4-18.0 HG2 GLU 85 - HA GLU 367 far 0 78 0 - 5.7-18.9 HG2 GLU 81 - HA GLU 367 far 0 85 0 - 7.1-19.1 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.2-8.8 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 7.7-20.7 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 7.8-15.1 HG2 GLU 76 - HA GLU 367 far 0 72 0 - 9.5-18.6 Violated in 3 structures by 0.04 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 16 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.6-3.0 3.0=96, 3.0/2250=43, 2227/3.0=40, 3.6/891=32...(14) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 2 92 3 - 2.8-5.6 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 3.7-17.0 HA ALA 117 - HB2 GLU 360 far 0 87 0 - 4.2-14.3 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 4.5-11.2 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 5.0-7.5 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 5.7-11.4 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 6.3-13.2 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.6-8.4 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 6.7-9.5 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.7-10.7 HA GLU 67 - QB GLU 367 far 0 93 0 - 8.2-12.2 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 8.3-14.6 HA3 GLY 39 - QB GLU 367 far 0 91 0 - 9.9-27.0 HA GLU 60 - QB GLU 367 far 0 98 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 3.09 A increased from 2.74 A): 1 out of 14 assignments used, quality = 1.00: * HG2 GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 60 - HB2 GLU 360 far 3 100 3 - 2.9-12.9 HB2 PRO 58 - HB2 GLU 360 far 2 95 3 - 3.5-12.5 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.0-7.7 HG2 GLU 85 - QB GLU 367 far 0 86 0 - 4.5-18.3 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 5.8-17.9 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.0-7.9 HG2 GLU 81 - QB GLU 367 far 0 93 0 - 6.5-18.8 HG2 GLU 114 - HB2 GLU 360 far 0 90 0 - 7.6-20.5 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.6-11.7 HG2 GLU 60 - HB3 GLN 364 far 0 56 0 - 8.0-16.3 HG2 GLU 85 - QB GLU 67 far 0 86 0 - 8.2-15.1 HG2 GLU 76 - QB GLU 367 far 0 80 0 - 9.1-18.7 HG2 GLU 85 - HB3 GLN 364 far 0 45 0 - 9.7-22.7 Violated in 0 structures by 0.00 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 16 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - HA ALA 361 far 0 100 0 - 3.5-10.1 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 4.4-18.1 HG LEU 96 - HA ALA 61 far 0 85 0 - 5.2-11.5 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.8 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 6.2-23.8 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.2-9.7 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 6.9-15.1 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.3-10.2 HB3 PRO 109 - HA ARG 408 far 0 72 0 - 7.4-28.0 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.5-8.2 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 7.7-14.2 HG LEU 96 - HA ALA 361 far 0 85 0 - 8.1-15.8 HB2 ARG 124 - HA GLN 107 far 0 96 0 - 9.3-17.4 HB3 GLU 113 - HA GLN 407 far 0 64 0 - 9.7-24.8 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 61 - QB ALA 361 far 3 100 3 - 3.5-10.1 HB THR 56 - QB ALA 61 far 0 68 0 - 5.4-7.8 HB THR 56 - QB ALA 361 far 0 68 0 - 5.7-14.1 HB2 SER 111 - QB ALA 61 far 0 99 0 - 8.6-12.4 HA ARG 123 - QB ALA 61 far 0 97 0 - 9.3-12.7 HB2 SER 111 - QB ALA 361 far 0 99 0 - 9.4-14.5 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 2.6-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.5-2.9 2.9=100 HB2 LEU 62 - HA LEU 362 far 3 100 3 - 3.7-11.1 HG LEU 89 - HA LEU 62 far 0 81 0 - 6.1-10.9 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.5-11.1 HG LEU 89 - HA LEU 362 far 0 81 0 - 7.7-15.5 HG2 ARG 70 - HA LEU 345 far 0 79 0 - 8.4-25.2 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 8.7-18.1 QB LEU 84 - HA LEU 362 far 0 100 0 - 8.9-12.4 HB2 LEU 86 - HA LEU 362 far 0 96 0 - 8.9-18.9 QD LYS 80 - HA LEU 62 far 0 97 0 - 9.2-17.8 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 9.6-12.7 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 2.3-3.8 2.1/779=71, 884/3.0=57, 4.3=50, 150/3.0=31...(18) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.9 2.9=100 HG LEU 62 - HA LEU 362 far 5 100 5 - 3.1-9.0 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 4.8-16.8 QB ALA 115 - HA LEU 62 far 0 96 0 - 5.1-8.3 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 7.0-10.9 QB ALA 115 - HA LEU 362 far 0 96 0 - 8.0-11.5 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 3 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-4.0 3.9=100 QD1 LEU 62 - HA LEU 362 poor 16 100 20 79 3.0-8.5 2269/779=28, 2279/3.7=21, 4300/4202=20, 151/2.9=16...(12) 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 8 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.4-3.6 779=100, 2.1/145=38, 888/3.0=35, 2374/2369=31...(28) QD2 LEU 62 - HA LEU 362 far 13 100 13 - 3.4-6.8 HB3 ARG 44 - HA LEU 45 far 4 79 5 - 3.9-5.7 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.4-11.8 QD1 LEU 73 - HA LEU 345 far 0 82 0 - 9.0-14.9 QD1 LEU 73 - HA LEU 362 far 0 100 0 - 9.6-13.4 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 9.9-11.9 Violated in 4 structures by 0.02 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 3 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.5-2.9 2.9=100 HA GLU 113 + HB2 LEU 62 OK 39 89 50 87 1.5-7.7 3837/3.1=42, 4156/3.1=24, ~1275=17, ~2307=17...(13) HA2 GLY 94 - HB2 LEU 362 poor 18 73 25 - 1.8-17.7 HA3 GLY 94 - HB2 LEU 362 far 15 99 15 - 2.7-18.4 HA LEU 93 - HB2 LEU 362 far 9 60 15 - 3.7-15.4 HA LEU 62 - HB2 LEU 362 far 8 100 8 - 3.7-11.1 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 5.5-10.1 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 5.8-8.7 HA GLU 113 - HB2 LEU 362 far 0 89 0 - 6.3-12.6 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 7.2-12.5 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.3-10.3 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 7.5-12.9 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 7.8-13.3 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 7.9-13.2 HA LEU 84 - HB2 LEU 362 far 0 87 0 - 9.6-16.2 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 98 100 100 98 2.2-3.0 3.0=90, 884/883=38, 145/3.0=21, ~779=17...(11) HG LEU 62 - HB2 LEU 362 far 5 100 5 - 0.9-9.4 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 3.7-17.6 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 4.8-8.0 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 5.6-11.5 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 6.1-11.5 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.3 3.1=100 QD1 LEU 62 + HB2 LEU 362 OK 31 100 35 89 1.6-7.4 2269/3.1=25, 2279/3.0=20, 2273=18, 2.1/780=17...(20) Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 62 + HB2 LEU 362 OK 34 100 35 97 1.9-6.2 4214/2198=50, 4218/838=28, 2269/3.1=26, 780=23...(23) HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.6-6.1 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 8.8-12.0 QD1 LEU 73 - HB2 LEU 345 far 0 99 0 - 9.2-15.5 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 363 far 0 100 0 - 5.7-9.9 QB ALA 117 - HA ALA 63 far 0 65 0 - 6.8-13.5 HB2 LEU 96 - HA ALA 363 far 0 100 0 - 9.3-20.0 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 1 out of 19 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 - QB ALA 117 poor 9 55 63 26 1.9-3.6 577/2.9=18, 2062=9 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.5-4.1 HA GLU 85 - QB ALA 363 far 0 63 0 - 4.8-15.8 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 5.0-12.0 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 5.0-9.6 HA TYR 52 - QB ALA 363 far 0 100 0 - 5.2-15.9 HA ALA 63 - QB ALA 363 far 0 100 0 - 5.7-9.9 HA GLN 64 - QB ALA 363 far 0 85 0 - 5.9-12.0 HA TYR 52 - QB ALA 417 far 0 64 0 - 6.2-17.3 HA GLU 114 - QB ALA 417 far 0 55 0 - 6.3-16.2 HA GLU 114 - QB ALA 63 far 0 93 0 - 6.4-13.7 HA TYR 52 - QB ALA 63 far 0 100 0 - 6.5-10.0 HA GLU 114 - QB ALA 363 far 0 93 0 - 6.6-15.1 HA ALA 63 - QB ALA 117 far 0 64 0 - 6.8-13.5 HA GLU 85 - QB ALA 63 far 0 63 0 - 7.8-12.4 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 7.8-9.9 HA TYR 52 - QB ALA 117 far 0 64 0 - 8.8-14.0 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 1 out of 15 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 2 60 3 - 3.0-6.0 QG GLU 54 - HA TYR 52 far 0 53 0 - 3.9-7.3 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 5.5-14.9 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 5.8-10.4 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.4-10.6 HG3 GLU 85 - HA GLN 364 far 0 73 0 - 6.5-21.6 HB2 LEU 89 - HA GLN 364 far 0 89 0 - 6.8-20.2 QG GLU 54 - HA TYR 352 far 0 53 0 - 7.1-15.4 HB2 GLN 64 - HA GLN 364 far 0 100 0 - 7.3-15.7 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.5-9.3 HB VAL 119 - HA TYR 52 far 0 62 0 - 7.9-11.6 HB2 GLN 64 - HA TYR 352 far 0 71 0 - 8.2-16.8 HB VAL 119 - HA TYR 352 far 0 62 0 - 9.1-15.7 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 4.23 A increased from 3.56 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-4.1 3.7=100 HG2 GLN 64 - HA TYR 52 far 2 71 3 - 4.2-9.2 HA ARG 44 - HA GLN 364 far 0 99 0 - 6.2-21.3 HG2 GLN 64 - HA TYR 352 far 0 71 0 - 6.6-16.3 HG2 GLN 64 - HA GLN 364 far 0 100 0 - 7.8-15.4 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.9-9.9 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 8.0-18.3 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 8.5-14.1 HA ARG 44 - HA GLN 64 far 0 99 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 2 81 3 - 4.3-7.8 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.7-6.5 HA PHE 50 - HB2 GLN 364 far 0 81 0 - 6.1-18.5 HA ALA 63 - HB2 GLN 364 far 0 85 0 - 6.1-16.3 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.4-10.6 HA GLN 64 - HB2 GLN 364 far 0 100 0 - 7.3-15.7 HA TYR 52 - HB2 GLN 364 far 0 85 0 - 8.2-16.8 HD2 PRO 112 - HB2 GLN 364 far 0 95 0 - 8.5-18.3 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 64 - HB2 GLN 364 far 0 100 0 - 6.8-15.3 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 7.7-11.5 HA ARG 44 - HB2 GLN 364 far 0 99 0 - 8.3-20.3 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.6-11.0 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 9 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.6-8.3 HB2 LEU 65 - HA LEU 365 far 0 100 0 - 7.1-13.6 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 8.5-16.3 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 8.7-19.4 HB2 ARG 74 - HA LEU 65 far 0 71 0 - 9.0-16.2 HB3 GLU 81 - HA LEU 365 far 0 99 0 - 9.5-20.1 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.5-13.1 HB3 GLU 81 - HA LEU 65 far 0 99 0 - 9.6-19.2 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 65 - HA LEU 365 far 0 100 0 - 8.3-13.1 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 8.6-12.5 HB3 LEU 93 - HA LEU 65 far 0 83 0 - 9.1-13.7 HB3 LEU 89 - HA LEU 365 far 0 90 0 - 9.5-15.6 HB3 LEU 86 - HA LEU 365 far 0 97 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.1-3.9 3.7=100 QD2 LEU 68 - HA LEU 65 far 12 98 13 - 3.6-5.5 QD2 LEU 87 - HA LEU 65 far 2 76 3 - 4.5-9.0 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 5.6-11.3 HG LEU 65 - HA LEU 365 far 0 100 0 - 7.7-11.9 QD2 LEU 68 - HA LEU 365 far 0 98 0 - 9.1-13.0 Violated in 3 structures by 0.04 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 4.21 A increased from 3.74 A): 1 out of 12 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.3-4.1 4.0=100 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 5.2-7.7 QD1 LEU 65 - HA LEU 365 far 0 100 0 - 5.6-8.9 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 5.9-11.0 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 7.3-10.9 QD2 LEU 45 - HA LEU 365 far 0 73 0 - 7.7-19.1 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 8.0-11.1 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 8.4-13.9 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 8.6-10.7 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.7-3.5 793=100, 937/3.0=49, 947/3.6=32, 303/2386=30...(16) QD2 LEU 65 - HA LEU 365 far 0 100 0 - 5.2-10.0 HG2 ARG 44 - HA LEU 365 far 0 99 0 - 8.1-20.5 HG2 ARG 44 - HA LEU 65 far 0 99 0 - 8.7-10.9 Violated in 2 structures by 0.02 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 4 87 5 - 5.0-9.0 HA LEU 65 - HB2 LEU 365 far 0 100 0 - 7.1-13.6 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 7.2-13.9 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.7-12.6 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 10 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 - 6.4-10.8 HB3 LEU 86 - HB2 LEU 365 far 0 97 0 - 7.3-18.6 HB3 LEU 65 - HB2 LEU 365 far 0 100 0 - 7.3-12.5 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 7.5-11.4 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.3-14.8 HB3 LEU 93 - HB2 LEU 365 far 0 83 0 - 8.5-17.7 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 10.0-13.0 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 9 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 87 - HB2 LEU 65 far 4 76 5 - 3.4-8.9 QD2 LEU 68 - HB2 LEU 65 far 2 98 3 - 4.0-7.7 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 4.8-11.1 HG LEU 65 - HB2 LEU 365 far 0 100 0 - 6.4-11.3 QD2 LEU 68 - HB2 LEU 365 far 0 98 0 - 9.0-13.9 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 1 out of 12 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 4.7-8.3 QD1 LEU 65 - HB2 LEU 365 far 0 100 0 - 5.3-8.2 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 5.6-10.1 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.1-9.4 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 7.6-10.6 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 7.6-12.8 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 9.2-12.6 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 9.2-13.1 QD2 LEU 45 - HB2 LEU 365 far 0 73 0 - 9.5-19.6 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 QD2 LEU 65 - HB2 LEU 365 far 0 100 0 - 5.4-9.6 HG2 ARG 44 - HB2 LEU 365 far 0 99 0 - 9.4-21.1 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 2 87 3 - 4.6-8.0 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 7.7-12.7 HA LEU 65 - HB3 LEU 365 far 0 100 0 - 8.3-13.1 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 6.6-14.0 HB2 LEU 65 - HB3 LEU 365 far 0 100 0 - 7.3-12.5 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 7.8-10.7 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.0-10.9 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 8.8-17.1 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 8.9-16.9 HB2 ARG 74 - HB3 LEU 65 far 0 71 0 - 9.1-15.8 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 10.0-18.3 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 7 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 68 - HB3 LEU 65 far 5 98 5 - 4.0-7.4 QD2 LEU 87 - HB3 LEU 65 far 4 76 5 - 3.4-8.4 QD2 LEU 87 - HB3 LEU 365 far 4 76 5 - 4.3-10.2 HG LEU 65 - HB3 LEU 365 far 0 100 0 - 6.8-10.6 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 12 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 87 - HB3 LEU 65 far 12 93 13 - 4.1-7.0 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 5.3-10.4 QD1 LEU 65 - HB3 LEU 365 far 0 100 0 - 5.3-8.0 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 6.0-8.7 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.9-9.4 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 7.5-12.2 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 9.2-12.1 QD2 LEU 45 - HB3 LEU 365 far 0 73 0 - 9.5-19.1 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 65 - HB3 LEU 365 far 0 100 0 - 5.4-9.4 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 9.0-12.4 HG2 ARG 44 - HB3 LEU 365 far 0 99 0 - 9.4-20.1 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 HA GLU 113 + HA GLU 113 OK 58 58 - 100 Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A): 1 out of 14 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLN 91 - HA ARG 366 far 4 76 5 - 3.2-13.9 HG LEU 96 - HA GLU 413 far 1 50 3 - 2.8-16.5 QB ARG 66 - HA ARG 366 far 0 100 0 - 4.1-9.7 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 4.2-9.1 HB3 PRO 109 - HA GLU 413 far 0 34 0 - 5.2-17.2 QB ARG 66 - HA GLU 113 far 0 58 0 - 5.9-11.3 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 6.3-17.1 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 6.7-12.7 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 7.0-8.0 HG LEU 96 - HA GLU 113 far 0 50 0 - 8.1-12.5 HB2 LYS 80 - HA ARG 366 far 0 96 0 - 8.5-14.7 QB ARG 66 - HA GLU 413 far 0 58 0 - 8.7-12.0 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 17 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.6-3.4 3.4=100 QG ARG 66 - HA ARG 366 far 8 100 8 - 4.2-11.1 QG ARG 74 - HA ARG 66 far 2 100 3 - 4.4-10.2 QB ALA 95 - HA GLU 413 far 1 40 3 - 1.9-13.8 QG ARG 48 - HA ARG 366 far 0 65 0 - 5.3-18.5 QG ARG 66 - HA GLU 113 far 0 58 0 - 5.5-12.1 HG12 ILE 100 - HA GLU 413 far 0 49 0 - 6.2-17.5 QB ALA 95 - HA GLU 113 far 0 40 0 - 7.0-11.7 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.1-9.5 QG ARG 48 - HA ARG 66 far 0 65 0 - 7.3-12.4 QB ALA 95 - HA ARG 66 far 0 81 0 - 7.9-12.4 QB ALA 95 - HA ARG 366 far 0 81 0 - 8.4-13.1 QG ARG 66 - HA GLU 413 far 0 58 0 - 8.5-12.8 QB ALA 43 - HA ARG 366 far 0 87 0 - 9.0-15.0 QG ARG 74 - HA ARG 366 far 0 100 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 1 out of 11 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.6-5.0 5.3=70, 1.8/1292=63, 2441/3.0=62, 3150/4234=55...(12) HA CYS 69 - HA ARG 66 poor 16 65 25 - 4.6-6.6 HB2 PHE 92 - HA GLU 413 far 9 50 18 - 2.9-15.1 HD2 ARG 66 - HA ARG 366 poor 6 100 23 26 2.8-13.4 3150/4234=14, 1290=5, 2360/6.3=4, 4286/6.3=3 HD2 ARG 66 - HA GLU 113 far 0 58 0 - 5.5-11.5 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 5.8-8.4 HA CYS 69 - HA ARG 366 far 0 65 0 - 6.4-14.4 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.2-9.6 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 7.9-16.0 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 8.1-14.2 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 8.2-14.1 Violated in 2 structures by 0.02 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 12 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HA LEU 62 - QB ARG 66 far 13 85 15 - 3.7-7.4 HA ARG 66 - QB ARG 366 far 3 100 3 - 4.1-9.7 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 4.5-9.3 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.3-10.4 HA LEU 62 - QB ARG 366 far 0 85 0 - 5.8-11.6 HA GLU 113 - QB ARG 66 far 0 100 0 - 5.9-11.3 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 8.2-11.5 HA LYS 80 - QB ARG 366 far 0 97 0 - 8.3-12.6 HA GLU 113 - QB ARG 366 far 0 100 0 - 8.7-12.0 HA3 GLY 94 - QB ARG 366 far 0 96 0 - 8.8-18.0 HA2 GLY 110 - QB ARG 66 far 0 85 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 13 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 66 - QB ARG 366 far 5 100 5 - 2.4-8.3 QG ARG 48 - QB ARG 366 far 0 65 0 - 3.9-17.3 QG ARG 74 - QB ARG 66 far 0 100 0 - 4.0-10.0 QB ALA 95 - QB ARG 66 far 0 81 0 - 6.6-11.6 QB ALA 43 - QB ARG 366 far 0 87 0 - 6.7-14.8 QB ALA 95 - QB ARG 366 far 0 81 0 - 7.2-12.2 QG ARG 74 - QB ARG 366 far 0 100 0 - 7.3-13.9 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.8-9.9 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.0-12.6 HG LEU 45 - QB ARG 366 far 0 73 0 - 8.6-21.6 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.9 3.2=100 HD2 ARG 66 - QB ARG 366 far 5 100 5 - 4.0-10.1 HA CYS 69 - QB ARG 366 far 2 65 3 - 4.0-14.4 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 5.6-12.9 HA CYS 69 - QB ARG 66 far 0 65 0 - 5.8-7.7 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.3-9.5 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 6.3-14.2 HB2 CYS 49 - QB ARG 366 far 0 99 0 - 7.7-21.0 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 4.15 A increased from 3.32 A): 2 out of 10 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 3.6-4.2 4.1=100 HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 3.2-4.1 3.7=100 HG3 GLU 60 - HA GLU 360 far 2 70 3 - 4.7-13.4 HB2 PRO 58 - HA GLU 360 far 0 72 0 - 5.1-13.8 HG2 GLU 85 - HA GLU 367 far 0 90 0 - 5.7-18.9 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.2-8.8 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 7.7-20.7 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 7.8-15.1 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.2-11.5 HG2 GLU 76 - HA GLU 367 far 0 95 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 22 assignments used, quality = 0.98: * HG3 GLU 67 + HA GLU 67 OK 98 100 100 98 3.0-3.6 1364=71, 2468/3.0=41, ~950=31, ~2472=29...(10) HG3 GLU 113 - HA GLU 360 far 2 47 5 - 4.1-14.6 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 4.4-14.5 HB2 GLN 64 - HA GLU 60 far 0 49 0 - 4.5-7.6 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 4.9-19.8 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 6.3-12.9 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 7.0-19.8 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.0-9.2 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.0-8.8 HB2 GLN 64 - HA GLU 360 far 0 49 0 - 7.2-15.2 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 7.4-17.5 HB2 LEU 89 - HA GLU 367 far 0 96 0 - 7.6-19.3 HG2 PRO 40 - HA GLU 367 far 0 95 0 - 7.7-25.9 QG GLU 54 - HA GLU 360 far 0 86 0 - 8.5-18.3 HB2 LEU 89 - HA GLU 360 far 0 84 0 - 8.5-20.3 HG3 GLU 76 - HA GLU 367 far 0 57 0 - 8.6-17.6 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 8.9-16.7 HB VAL 119 - HA GLU 60 far 0 78 0 - 9.0-13.5 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 9.0-12.5 HG3 GLU 85 - HA GLU 67 far 0 100 0 - 9.2-15.2 HB VAL 119 - HA GLU 360 far 0 78 0 - 9.3-18.2 HG3 GLU 114 - HA GLU 60 far 0 78 0 - 9.9-17.1 Violated in 2 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100 QB GLN 71 - HA LEU 68 poor 19 78 40 60 2.4-5.4 2.5/2488=40, 3.1/2516=33 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.4-9.3 QG GLU 90 - HA LEU 368 far 0 76 0 - 7.6-20.2 HB2 LEU 68 - HA LEU 368 far 0 100 0 - 9.3-18.3 HB3 GLN 64 - HA LEU 368 far 0 78 0 - 9.8-18.9 QG GLU 90 - HA LEU 68 far 0 76 0 - 10.0-15.3 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 6 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-3.6 3.7=100 HB2 GLU 81 - HA LEU 368 far 2 68 3 - 3.8-21.4 HB2 GLU 41 - HA LEU 368 far 0 96 0 - 6.0-25.0 HB2 GLU 81 - HA LEU 68 far 0 68 0 - 8.1-19.1 QG PRO 38 - HA LEU 68 far 0 99 0 - 9.1-12.7 QG PRO 38 - HA LEU 368 far 0 99 0 - 9.3-22.8 Violated in 2 structures by 0.05 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.89 A increased from 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.9-3.9 3.9=97, 2.1/809=91, 971/2.9=61, ~970=33...(10) QD1 LEU 68 - HA LEU 368 far 0 100 0 - 9.9-14.5 Violated in 1 structures by 0.01 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.6-2.6 809=100, 2.1/195=49, 970/2.9=39, ~971=23...(12) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 8 83 10 - 4.6-8.7 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.5-12.6 HA LEU 68 - HB2 LEU 368 far 0 100 0 - 9.3-18.3 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HB2 LEU 368 far 0 68 0 - 6.3-21.6 HB2 GLU 41 - HB2 LEU 368 far 0 96 0 - 8.2-23.9 HB2 GLU 81 - HB2 LEU 68 far 0 68 0 - 8.7-19.0 HG LEU 68 - HB2 LEU 368 far 0 100 0 - 9.3-19.7 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.0 3.1=100 QD1 LEU 68 - HB2 LEU 368 far 0 100 0 - 8.5-15.2 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.4-7.6 HG LEU 65 - HB2 LEU 368 far 0 98 0 - 9.1-14.8 QD2 LEU 68 - HB2 LEU 368 far 0 100 0 - 9.3-14.6 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 6 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 2 99 3 - 3.8-7.3 HD3 ARG 44 - HA CYS 369 far 0 99 0 - 6.7-18.8 HG2 MET 83 - HA CYS 69 far 0 99 0 - 7.2-11.9 HB2 CYS 69 - HA CYS 369 far 0 100 0 - 8.2-11.6 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 69 - HA CYS 369 far 0 100 0 - 7.6-12.9 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 9.1-13.9 HG3 GLN 64 - HA CYS 369 far 0 68 0 - 9.7-19.6 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 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 369 poor 16 65 25 - 3.3-16.0 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 5.8-9.5 HA CYS 69 - HB2 CYS 369 far 0 100 0 - 8.2-11.6 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HB2 CYS 369 far 0 100 0 - 5.7-11.3 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 7.4-12.2 HG3 GLN 64 - HB2 CYS 369 far 0 68 0 - 9.0-18.6 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 369 lone 1 65 33 7 2.4-17.0 2436/311=3, 3150/4232=3 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 6.2-9.5 HA CYS 69 - HB3 CYS 369 far 0 100 0 - 7.6-12.9 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 4.3-10.0 HD3 ARG 44 - HB3 CYS 369 far 0 99 0 - 5.3-17.9 HB2 CYS 69 - HB3 CYS 369 far 0 100 0 - 5.7-11.3 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.3-11.1 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 7.9-11.0 HG2 MET 83 - HB3 CYS 369 far 0 99 0 - 8.4-15.6 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.4 2.5=100 QG PRO 75 - HA ARG 370 far 2 99 3 - 2.8-13.4 QG PRO 75 - HA ARG 70 far 2 99 3 - 3.7-5.9 QB ARG 70 - HA ARG 370 far 0 100 0 - 4.3-12.0 QB GLU 76 - HA ARG 70 far 0 96 0 - 5.2-8.7 QB GLU 76 - HA ARG 370 far 0 96 0 - 6.7-10.2 QB GLN 82 - HA ARG 70 far 0 83 0 - 7.2-10.8 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.90 A increased from 3.67 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.8-4.2 3.9=100 ?HB3 LEU 73 + HA ARG 70 OK 26 59 60 75 3.2-5.9 997/314=75 HG3 ARG 70 - HA ARG 370 far 5 100 5 - 3.2-14.4 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 6.0-18.5 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.1-8.5 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 7.3-10.8 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 7.8-9.9 HB3 ARG 78 - HA ARG 370 far 0 100 0 - 7.9-16.0 QB ALA 63 - HA ARG 370 far 0 81 0 - 8.9-17.2 Violated in 1 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.42 A increased from 3.72 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.1-4.3 3.0/1193=75, 2578=66, 3.0/213=57, 2599/3.0=47...(16) HA LEU 73 + HA ARG 70 OK 27 99 28 99 4.9-5.9 3.6/314=65, 3.0/319=62, 2.9/1904=41, ~991=32...(13) HD2 ARG 70 - HA ARG 370 far 3 100 3 - 2.0-15.5 HA LEU 73 - HA ARG 370 far 0 99 0 - 5.6-15.8 QD ARG 46 - HA ARG 70 far 0 68 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.4 2.5=100 HA ARG 70 - QB ARG 370 far 3 100 3 - 4.3-12.0 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 17 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 370 poor 19 59 33 - 2.1-15.1 HB2 ARG 44 - QB ARG 370 far 5 68 8 - 3.2-18.1 HG3 ARG 70 - QB ARG 370 far 3 100 3 - 3.8-11.3 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.8-7.6 HB3 ARG 78 - QB ARG 370 far 0 100 0 - 6.7-16.5 QB ALA 117 - HB2 GLU 353 far 0 85 0 - 6.8-19.9 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 7.5-10.5 QB ALA 63 - HB2 GLU 353 far 0 64 0 - 7.6-19.2 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.7-9.9 QB ALA 63 - QB ARG 370 far 0 81 0 - 7.7-13.7 HB3 LEU 68 - QB ARG 370 far 0 95 0 - 8.3-15.9 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.5-10.8 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.7-12.7 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 9.3-13.4 HB2 LEU 96 - HB2 GLU 353 far 0 74 0 - 9.4-18.9 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 15 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.1-2.3 2.5=100 QB GLU 85 - HA GLN 82 far 3 45 8 - 3.4-4.8 HG3 MET 83 - HA GLN 82 far 0 56 0 - 4.8-7.1 QG GLU 90 - HA GLN 382 far 0 59 0 - 5.0-20.4 QB GLU 67 - HA GLN 382 far 0 44 0 - 5.8-20.0 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.1-8.6 QG GLU 90 - HA GLN 82 far 0 59 0 - 6.6-12.0 QB GLU 85 - HA GLN 382 far 0 45 0 - 7.1-18.8 QB GLN 71 - HA GLN 382 far 0 59 0 - 7.2-20.2 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.4-9.2 QB GLU 67 - HA GLN 371 far 0 85 0 - 7.9-16.9 QB GLU 67 - HA GLN 82 far 0 44 0 - 8.8-16.8 HG3 MET 83 - HA GLN 71 far 0 98 0 - 9.0-12.2 HG3 MET 83 - HA GLN 371 far 0 98 0 - 9.1-19.3 HG3 MET 83 - HA GLN 382 far 0 56 0 - 9.4-17.3 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 4.03 A increased from 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.5-3.9 3.9=100 HA ARG 44 - HA GLN 71 far 0 65 0 - 6.6-9.4 HA ARG 44 - HA GLN 371 far 0 65 0 - 7.5-20.0 HG2 GLN 71 - HA GLN 382 far 0 59 0 - 8.3-22.0 Violated in 1 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 16 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.3 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 4.7-8.1 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 4.7-10.8 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 5.6-20.8 HB3 SER 79 - QB GLN 371 far 0 87 0 - 6.0-19.2 HD2 PRO 75 - QB GLN 371 far 0 81 0 - 6.1-16.1 HA ARG 46 - QB GLN 71 far 0 100 0 - 6.4-10.9 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 6.6-16.6 HA GLN 82 - QB GLN 371 far 0 68 0 - 7.2-20.2 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 7.2-12.2 HA ARG 46 - HB3 GLN 364 far 0 90 0 - 7.6-24.3 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 7.7-14.4 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 7.9-10.9 HA PRO 112 - HB3 GLN 64 far 0 91 0 - 8.8-14.0 HA GLN 59 - HB3 GLN 364 far 0 63 0 - 9.8-14.8 HA ARG 46 - QB GLN 371 far 0 100 0 - 9.8-21.8 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.3-2.9 3.0=100 HA ARG 44 - QB GLN 71 far 2 65 3 - 3.9-8.0 HA ARG 44 - QB GLN 371 far 0 65 0 - 5.7-17.9 HA ARG 44 - HB3 GLN 364 far 0 54 0 - 6.9-21.7 HG2 GLN 64 - HB3 GLN 364 far 0 70 0 - 8.0-16.5 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 8.6-12.2 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.7-11.1 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 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 6 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.3 3.0=100 QB PRO 40 + HA TRP 72 OK 35 65 100 54 1.9-3.3 220/50=25, ~10=11, 251/6.4=10, 695/693=9...(7) HA ARG 44 - HA TRP 72 far 1 57 3 - 4.7-7.6 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.8-11.9 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 7.9-14.0 QB PRO 40 - HA TRP 372 far 0 65 0 - 8.4-14.7 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 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 44 + HB2 TRP 72 OK 26 57 68 67 2.4-5.2 4.8/2635=27, ~2643=24, ~703=19, ~1812=9...(7) QB PRO 40 - HB2 TRP 72 poor 12 65 35 54 3.6-5.0 220/3.9=25, 227/3.0=14, ~10=12, 251/5.3=12...(6) HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.2-14.1 QB PRO 40 - HB2 TRP 372 far 0 65 0 - 9.1-15.8 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 9.4-14.9 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 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-2.6 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 87 92 100 95 2.3-3.0 752/3.0=43, 239=40, 1920/4.1=37, 998/3.6=36...(8) HB2 LEU 73 - HA LEU 373 far 0 100 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-4.0 4.3=93, 3.0/2650=65, 1936/3.0=57, 2.1/1922=52...(36) ?HB3 LEU 73 + HA LEU 73 OK 95 98 100 97 2.3-3.0 754/3.0=66, 4277/4.1=38, 1931/4.1=37, 2634/6.1=32...(8) HG LEU 73 - HA LEU 373 far 0 100 0 - 7.6-11.0 QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 1.8-3.8 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 28 39 100 71 2.3-3.0 755/3.0=21, 1777/4.1=18, 1002/3.6=14, 1915/4.3=13...(11) QD1 LEU 73 - HA LEU 373 far 0 100 0 - 5.2-8.1 HB3 ARG 44 - HA LEU 73 far 0 93 0 - 5.6-8.9 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.09 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 2.0-4.1 4.1=100 QD2 LEU 73 - HA LEU 373 far 0 99 0 - 7.0-9.0 Violated in 2 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 3 out of 9 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-2.6 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.3-3.0 235=47, 3.0/752=44, 4.1/1920=40, 3.6/998=39...(8) HD2 ARG 70 + HB2 LEU 373 OK 24 99 28 89 1.4-18.9 ~2567=57, 2570/1.8=41, ~2572=29, 1783/3.1=11...(11) HD2 ARG 70 -?HB3 LEU 373 lone 2 89 28 7 2.9-18.7 1922/1920=6 HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 6.7-10.3 HA LEU 73 - HB2 LEU 373 far 0 100 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 10 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 93 98 100 95 1.8-1.8 754/4.0=54, 4277/3.1=41, 1931/3.1=41, 236/2.9=39...(8) HG LEU 73 +?HB3 LEU 73 OK 87 92 100 94 2.3-3.0 1910=44, 2.1/1920=43, 2.1/243=39, 1936/752=32...(7) HG LEU 73 - HB2 LEU 373 far 0 100 0 - 5.8-10.9 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.4-13.1 QD1 LEU 45 - HB2 LEU 73 far 0 63 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 12 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 88 92 100 95 2.0-3.2 1920=46, 2.1/1910=40, 2.1/243=40, 1928/752=37...(8) ?HB3 LEU 73 + HB2 LEU 73 OK 26 39 100 66 1.8-1.8 1777/3.1=18, 237/2.9=17, 755/4.0=17, 1915/3.0=14...(10) QD1 LEU 73 - HB2 LEU 373 poor 9 100 20 44 3.6-7.1 1930/3.1=25, ~1930=16, 1929/4.6=8, 6.9/2679=4 QD1 LEU 73 -?HB3 LEU 373 far 2 92 3 - 4.4-7.4 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 5.3-7.7 QD2 LEU 62 - HB2 LEU 73 far 0 100 0 - 9.5-13.1 QD2 LEU 62 - HB2 LEU 373 far 0 100 0 - 9.7-14.6 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 1.9-3.0 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 84 89 100 94 1.9-2.8 2.1/1920=45, 2.1/1910=43, 106/752=37, 4.1/235=35...(7) QD2 LEU 73 - HB2 LEU 373 far 0 99 0 - 5.9-8.5 Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB PRO 75 - HA PRO 375 far 0 100 0 - 7.0-12.4 HG3 PRO 40 - HA PRO 375 far 0 78 0 - 8.5-22.0 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 1 out of 9 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB ARG 70 - HA PRO 375 far 2 99 3 - 4.3-13.1 QB GLU 76 - HA PRO 75 far 0 100 0 - 5.0-5.5 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.3-7.7 QB GLN 82 - HA PRO 75 far 0 96 0 - 5.9-7.8 QB GLU 76 - HA PRO 375 far 0 100 0 - 6.2-10.0 QG PRO 75 - HA PRO 375 far 0 100 0 - 6.6-12.2 QB GLN 82 - HA PRO 375 far 0 96 0 - 7.4-16.9 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 75 - QB PRO 375 far 0 100 0 - 7.0-12.4 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 9 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB ARG 70 - QB PRO 375 far 2 99 3 - 2.3-12.2 QB GLU 76 - QB PRO 75 far 0 100 0 - 3.4-4.8 QB ARG 70 - QB PRO 75 far 0 99 0 - 4.0-6.6 QB GLN 82 - QB PRO 375 far 0 96 0 - 4.8-16.5 QB GLN 82 - QB PRO 75 far 0 96 0 - 5.9-8.5 QB GLU 76 - QB PRO 375 far 0 100 0 - 5.9-9.3 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.5-10.4 QG PRO 75 - QB PRO 375 far 0 100 0 - 6.7-9.9 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 9 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 QB GLU 76 - HA GLU 376 far 0 100 0 - 3.6-9.3 QG PRO 75 - HA GLU 76 far 0 100 0 - 3.9-4.4 QB GLN 82 - HA GLU 376 far 0 99 0 - 4.8-16.6 QB ARG 70 - HA GLU 76 far 0 96 0 - 6.8-10.4 QB ARG 70 - HA GLU 376 far 0 96 0 - 6.9-13.1 QG PRO 75 - HA GLU 376 far 0 100 0 - 7.0-10.5 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.4-11.9 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 9.3-14.9 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 7 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 HA GLU 76 - QB GLU 376 far 3 100 3 - 3.6-9.3 HA3 GLY 39 - QB GLU 76 far 0 87 0 - 5.3-17.4 HA3 GLY 39 - QB GLU 376 far 0 87 0 - 8.1-20.0 HA LEU 86 - QB GLU 376 far 0 100 0 - 8.6-18.9 HA GLU 67 - QB GLU 76 far 0 85 0 - 8.7-12.9 HA GLU 67 - QB GLU 376 far 0 85 0 - 8.8-15.2 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.2-2.6 3.0=100 HB VAL 77 - HA VAL 377 far 0 100 0 - 4.3-9.5 HB2 MET 83 - HA VAL 77 far 0 60 0 - 6.0-9.3 HG3 GLU 81 - HA VAL 377 far 0 60 0 - 8.2-19.3 HB2 MET 83 - HA VAL 377 far 0 60 0 - 8.6-13.5 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 8 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.7 672=100, 2763/2.9=32, 2764/3.6=27, ~1737=20...(12) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.7-3.2 3.2=84, 2.1/672=63, 1737/2.9=42, 1738/3.6=30...(16) QG2 VAL 77 - HA VAL 377 far 0 89 0 - 4.1-8.7 QG1 VAL 77 - HA VAL 377 far 0 100 0 - 4.3-6.4 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 7.4-11.5 QD2 LEU 86 - HA VAL 377 far 0 95 0 - 8.2-13.9 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 8 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.7-3.2 3.2=84, 2.1/672=63, 1737/2.9=47, 1738/3.6=34...(17) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.0-2.7 672=89, 2763/2.9=29, 2764/3.6=24, ~1737=20...(11) QG2 VAL 77 - HA VAL 377 far 0 100 0 - 4.1-8.7 QG1 VAL 77 - HA VAL 377 far 0 89 0 - 4.3-6.4 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 7.4-11.5 QD2 LEU 86 - HA VAL 377 far 0 100 0 - 8.2-13.9 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.2-2.6 3.0=100 HA VAL 77 - HB VAL 377 far 0 100 0 - 4.3-9.5 HA SER 79 - HB VAL 377 far 0 83 0 - 6.3-16.6 HB2 SER 79 - HB VAL 77 far 0 83 0 - 7.0-10.4 HA SER 79 - HB VAL 77 far 0 83 0 - 7.1-9.0 HB2 SER 79 - HB VAL 377 far 0 83 0 - 8.8-17.0 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 8 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QG1 VAL 77 - HB VAL 377 far 0 100 0 - 3.6-7.1 QG2 VAL 77 - HB VAL 377 far 0 89 0 - 5.4-9.3 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 5.5-11.3 QD2 LEU 86 - HB VAL 377 far 0 95 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 8 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QG1 VAL 77 - HB VAL 377 far 0 89 0 - 3.6-7.1 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 5.4-9.3 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 5.5-11.3 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-2.8 3.0=100 HB2 ARG 78 - HA ARG 378 far 0 100 0 - 8.4-16.3 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.79 A increased from 3.56 A): 2 out of 12 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.6-3.6 3.8=98, 2830/3.6=41, 3.0/273=40, ~2831=28...(13) QE MET 83 + HA ARG 78 OK 86 100 88 99 3.2-4.7 1645/3.0=74, 1025/2.9=34, 1034/3.6=33, 277/3.0=27...(21) QD LYS 80 - HA ARG 378 far 2 65 3 - 4.3-17.4 QD LYS 80 - HA ARG 78 far 0 65 0 - 5.0-9.6 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 6.7-9.0 HG2 ARG 78 - HA ARG 378 far 0 100 0 - 6.7-18.3 QE MET 83 - HA ARG 378 far 0 100 0 - 7.5-12.6 HB3 ARG 74 - HA ARG 378 far 0 60 0 - 8.1-16.4 HG2 ARG 70 - HA ARG 378 far 0 73 0 - 8.5-20.2 HG2 ARG 70 - HA ARG 78 far 0 73 0 - 8.9-12.5 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 1.8-4.8 5.4=72, 1020/2.9=66, 2839/3.6=50, 3.0/272=45...(11) HE2 LYS 80 - HA ARG 78 far 4 87 5 - 5.0-9.1 HE2 LYS 80 - HA ARG 378 far 2 87 3 - 4.7-18.3 HD2 ARG 78 - HA ARG 378 far 0 100 0 - 7.0-17.2 Violated in 1 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 1.9-4.6 5.4=100 HD3 ARG 78 - HA ARG 378 far 0 100 0 - 7.1-18.4 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-2.8 3.0=100 HA ARG 78 - HB2 ARG 378 far 0 100 0 - 8.4-16.3 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 14 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 97 100 98 100 1.9-4.2 1645/1.8=97, 1642/3.5=39, 3.3/2780=33, ~2946=33...(19) QD LYS 80 - HB2 ARG 378 poor 15 65 23 - 2.8-18.3 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 5.0-9.8 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 5.9-8.8 QE MET 83 - HB2 ARG 378 far 0 100 0 - 6.7-12.0 HB3 ARG 74 - HB2 ARG 378 far 0 60 0 - 7.2-17.3 HG2 ARG 70 - HB2 ARG 378 far 0 73 0 - 7.7-20.7 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.8-10.1 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 7.9-13.0 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 8.0-15.4 HG2 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.3-17.8 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.7 3.5=100 HE2 LYS 80 - HB2 ARG 378 poor 17 87 20 - 3.4-19.4 HE2 LYS 80 - HB2 ARG 78 far 7 87 8 - 5.6-9.4 HD2 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.0-16.9 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.8 3.5=100 HD3 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.5-18.0 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 5.3-10.4 HB2 LYS 80 - HA LYS 380 far 0 100 0 - 7.8-14.5 QB ARG 66 - HA LYS 380 far 0 96 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-4.1 3.7=100 QB ALA 43 - HA LYS 380 far 0 95 0 - 6.3-17.4 HG2 LYS 80 - HA LYS 380 far 0 100 0 - 6.3-14.4 QB ALA 43 - HA LYS 80 far 0 95 0 - 8.1-11.7 Violated in 1 structures by 0.02 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.16 A increased from 3.70 A): 2 out of 12 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.1-4.1 741=87, 2.5/731=53, 2.5/285=49, 2896/3.6=44...(15) QB LEU 84 + HA LYS 80 OK 63 93 70 97 3.4-6.1 2.3/2861=64, 3.1/2904=33, 3014/2903=30, ~2849=29...(13) HG2 ARG 70 - HA LYS 80 far 10 100 10 - 3.2-7.6 HB2 LEU 86 - HA LYS 380 far 2 76 3 - 3.9-18.5 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 5.6-16.5 QD LYS 80 - HA LYS 380 far 0 100 0 - 5.9-13.3 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 6.3-14.9 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 7.6-9.0 QB LEU 84 - HA LYS 380 far 0 93 0 - 8.0-11.6 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 5.03 A increased from 4.73 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.9 727=100, 2.5/741=84, 1.8/731=84, 2868/3.0=76...(15) HD2 ARG 78 - HA LYS 380 far 2 87 3 - 5.6-17.1 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 6.9-9.2 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 7.8-13.3 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 8.6-15.8 HE2 LYS 80 - HA LYS 380 far 0 100 0 - 9.0-16.6 Violated in 1 structures by 0.00 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-8.4 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 5.9-14.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.7-12.7 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.8-14.5 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 8.5-14.7 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 7 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 4.7-18.9 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 8.1-12.9 HG2 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.4-15.4 QG ARG 46 - HB2 LYS 380 far 0 71 0 - 9.9-25.2 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.37 A increased from 3.17 A): 1 out of 11 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-3.6 3.3=100 HG2 ARG 70 - HB2 LYS 80 far 7 100 8 - 2.9-8.2 HG2 ARG 78 - HB2 LYS 380 far 5 65 8 - 3.2-18.5 QB LEU 84 - HB2 LYS 80 far 5 93 5 - 3.8-6.6 HB2 LEU 86 - HB2 LYS 380 far 2 76 3 - 3.7-20.7 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 5.8-15.3 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 7.2-12.4 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 7.6-13.4 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 8.5-11.0 Violated in 4 structures by 0.03 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.7-4.4 4.8=100 HD2 ARG 78 - HB2 LYS 380 far 7 87 8 - 4.4-19.3 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 7.2-13.7 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 7.8-11.0 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 8.6-16.2 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.5-17.2 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 10 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.3 3.0=100 QB GLN 82 - HA GLU 381 far 0 92 0 - 4.4-16.6 QB GLN 82 - HA GLU 81 far 0 92 0 - 4.9-5.5 QG PRO 75 - HA GLU 81 far 0 65 0 - 6.0-9.7 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 7.6-18.6 HG LEU 68 - HA GLU 381 far 0 68 0 - 7.8-21.6 QG PRO 75 - HA GLU 381 far 0 65 0 - 8.0-15.0 QB GLU 76 - HA GLU 381 far 0 76 0 - 8.1-15.0 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 8.6-14.2 QB GLU 76 - HA GLU 81 far 0 76 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 ARG 74 - HA GLU 81 far 2 87 3 - 3.5-12.6 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 8.0-19.5 QB ARG 46 - HA GLU 381 far 0 92 0 - 8.6-21.9 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.2-16.1 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.97 A increased from 3.73 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.4-3.9 3.8=100 HG2 GLU 85 + HA GLU 81 OK 33 65 98 51 2.0-4.5 1085/2916=24, 2906=20, 8.0/2917=12, 3040/3.6=8 QG GLN 82 - HA GLU 81 far 5 63 8 - 4.5-6.4 HG2 GLU 85 - HA GLU 381 far 2 65 3 - 4.5-16.8 QG GLN 82 - HA GLU 381 far 0 63 0 - 5.3-17.7 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 9.1-19.6 Violated in 0 structures by 0.00 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 21 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-2.3 3.0=100 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 4.1-15.9 HA2 GLY 110 - HB2 GLU 413 far 0 57 0 - 4.5-22.2 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-6.5 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.8-8.0 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 6.5-18.5 HD3 PRO 112 - HB3 GLU 360 far 0 60 0 - 6.7-20.0 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 6.8-23.4 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 7.1-12.4 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.2-10.3 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 7.3-13.1 HD2 PRO 97 - HB2 GLU 413 far 0 56 0 - 7.6-20.7 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 7.6-18.6 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 7.7-16.7 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 7.7-9.8 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 8.1-12.7 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 8.6-14.2 HA2 GLY 110 - HB2 GLU 81 far 0 93 0 - 9.7-18.5 HD3 PRO 58 - HB2 GLU 413 far 0 52 0 - 9.8-15.8 HD3 PRO 58 - HB2 GLU 113 far 0 52 0 - 9.9-15.2 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 24 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 GLU 413 far 2 63 3 - 2.9-20.7 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 3.7-16.5 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.2-14.1 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 6.3-19.2 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 6.4-17.1 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 6.6-23.7 QB ARG 46 - HB2 GLU 381 far 0 92 0 - 7.0-23.6 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.1-18.3 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 7.3-19.9 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 7.4-14.7 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 7.6-17.8 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 7.6-19.4 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 7.8-21.1 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.8-15.1 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.1-9.3 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 8.7-16.9 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.7-11.9 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 8.9-21.3 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 9.0-22.7 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 9.1-18.9 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.7-13.3 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 3.00 A increased from 2.82 A): 2 out of 22 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 100 2.3-2.9 3.0=99, 2227/3.0=40, 2231/2233=24, 2245/2251=22...(11) HG2 GLU 60 - HB2 GLU 413 far 2 61 3 - 3.4-18.3 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 3.7-6.2 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 3.9-18.8 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 4.3-17.8 HG2 GLU 60 - HB3 GLU 360 far 0 92 0 - 4.5-14.3 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.6-7.4 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 5.2-14.0 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 5.2-7.3 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 6.0-22.3 HG2 GLU 114 - HB2 GLU 413 far 0 37 0 - 6.2-21.3 HG2 GLU 114 - HB3 GLU 360 far 0 60 0 - 6.8-21.7 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.2-9.3 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 7.4-21.0 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 7.6-15.2 HG2 GLU 60 - HB2 GLU 113 far 0 61 0 - 8.3-17.0 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 8.5-21.4 QG GLN 107 - HB2 GLU 413 far 0 47 0 - 8.6-20.9 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 9.1-13.0 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 9.3-13.3 QG GLN 107 - HB3 GLU 360 far 0 75 0 - 9.4-21.3 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 16 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-2.7 3.0=100 HA GLU 81 - HB2 ARG 74 far 2 86 3 - 3.5-12.6 HA2 GLY 110 - HB3 GLU 413 far 2 40 5 - 3.7-21.2 HD3 PRO 112 - HB3 GLU 413 far 1 25 3 - 3.6-16.1 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 6.5-12.3 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.6-12.6 HD2 PRO 97 - HB3 GLU 413 far 0 39 0 - 6.7-20.8 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 6.8-7.5 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 8.0-19.5 HD3 PRO 98 - HB3 GLU 413 far 0 47 0 - 8.7-26.0 HD2 PRO 40 - HB2 ARG 374 far 0 79 0 - 8.9-23.8 HD3 PRO 58 - HB3 GLU 113 far 0 36 0 - 9.0-14.6 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.1-11.1 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 9.4-15.6 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 9.8-15.3 HA2 GLY 110 - HB3 GLU 81 far 0 93 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 27 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 374 far 3 59 5 - 2.5-9.5 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 3.3-6.7 HG LEU 93 - HB3 GLU 413 far 0 37 0 - 3.3-21.5 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 3.5-5.8 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 3.7-16.5 QG PRO 75 - HB2 ARG 374 far 0 50 0 - 3.7-13.3 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.1-6.0 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 4.1-18.7 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 4.3-19.8 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.2-14.1 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 5.9-11.3 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 6.4-17.1 HG LEU 68 - HB3 GLU 381 far 0 68 0 - 7.2-23.5 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 7.6-17.8 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.8-9.5 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 7.8-21.1 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 7.8-15.1 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.8-11.5 HB3 PRO 97 - HB3 GLU 413 far 0 32 0 - 8.0-23.8 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 8.5-14.4 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 8.7-14.3 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.7-16.9 HG LEU 68 - HB2 ARG 74 far 0 52 0 - 9.4-15.0 QB GLU 76 - HB3 GLU 381 far 0 76 0 - 9.4-16.8 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 21 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 2.9=100 QG GLN 82 - HB3 GLU 81 far 5 63 8 - 3.4-6.6 HG2 GLU 85 - HB3 GLU 81 far 3 65 5 - 3.3-5.9 HG2 GLU 76 - HB2 ARG 74 far 2 43 5 - 2.7-8.3 HG2 GLU 60 - HB3 GLU 413 far 1 43 3 - 2.0-17.9 HG2 GLU 76 - HB2 ARG 374 far 0 43 0 - 5.0-12.6 HG2 GLU 114 - HB3 GLU 413 far 0 25 0 - 5.1-20.2 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 5.2-19.9 QG GLN 105 - HB3 GLU 413 far 0 37 0 - 5.3-23.0 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 5.5-19.0 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.7-13.5 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 5.9-8.1 HG2 GLU 85 - HB2 ARG 74 far 0 50 0 - 6.6-12.8 HG2 GLU 60 - HB3 GLU 113 far 0 43 0 - 6.6-16.5 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 6.7-11.0 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 7.2-15.4 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 8.1-20.4 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 8.2-12.6 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.7-22.0 HB2 PRO 98 - HB3 GLU 413 far 0 36 0 - 9.1-28.1 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 9.1-21.2 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 1 out of 26 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.5 2.5=100 QG PRO 75 - HA GLN 71 poor 16 53 30 - 1.5-8.1 QB GLU 76 - HA GLN 71 poor 13 56 23 - 3.3-9.2 HB2 GLU 81 - HA GLN 382 far 5 92 5 - 3.3-19.2 QB ARG 70 - HA GLN 71 far 4 43 10 - 3.6-4.6 HB2 GLU 113 - HA LEU 389 far 3 66 5 - 3.8-16.4 QG PRO 75 - HA GLN 371 far 3 53 5 - 2.1-15.0 HG LEU 93 - HA LEU 89 far 0 82 0 - 4.1-9.4 QB GLU 76 - HA GLN 371 far 0 56 0 - 4.5-11.6 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 5.1-5.8 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 5.2-9.2 QB GLU 76 - HA GLN 382 far 0 99 0 - 5.9-17.4 HB2 GLU 81 - HA GLN 371 far 0 49 0 - 6.1-20.9 QB ARG 70 - HA GLN 82 far 0 83 0 - 6.7-12.0 QG PRO 75 - HA GLN 382 far 0 96 0 - 7.0-18.1 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 7.2-19.4 HB2 GLU 81 - HA GLN 71 far 0 49 0 - 7.7-17.3 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.8-11.2 HG LEU 93 - HA LEU 389 far 0 82 0 - 7.9-19.4 QB GLN 82 - HA GLN 371 far 0 59 0 - 8.0-18.7 QB GLN 82 - HA GLN 382 far 0 100 0 - 8.0-20.0 QB ARG 70 - HA GLN 371 far 0 43 0 - 8.1-13.9 QB ARG 70 - HA GLN 382 far 0 83 0 - 8.2-17.1 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 8.5-13.8 QG PRO 75 - HA GLN 82 far 0 96 0 - 9.1-11.3 QB GLN 82 - HA GLN 71 far 0 59 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 19 assignments used, quality = 0.94: * QG GLN 82 + HA GLN 82 OK 92 100 100 92 2.3-3.1 3.3=87, 1056/3.0=35, ~1354=5 HG3 GLN 71 + HA GLN 71 OK 33 59 63 91 2.6-4.0 3.9=52, 272/2.9=43, ~271=26, ~2624=25...(6) QB GLU 90 - HA LEU 389 poor 17 49 35 - 2.3-16.0 HG2 GLU 113 - HA LEU 389 far 8 62 13 - 2.4-15.1 HG2 GLU 81 - HA GLN 82 far 0 63 0 - 4.0-5.9 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 4.1-9.1 QB GLU 90 - HA LEU 89 far 0 49 0 - 4.9-5.4 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 5.4-18.0 QB GLU 90 - HA GLN 382 far 0 68 0 - 5.6-18.5 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 6.0-21.6 QB GLU 90 - HA GLN 82 far 0 68 0 - 7.1-11.2 HG2 GLU 81 - HA GLN 371 far 0 30 0 - 7.4-21.8 HG2 GLU 81 - HA GLN 71 far 0 30 0 - 7.8-17.3 QG GLN 82 - HA GLN 382 far 0 100 0 - 8.4-20.5 QG GLN 82 - HA GLN 371 far 0 59 0 - 8.6-18.4 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 8.8-12.8 HG2 GLU 113 - HA GLN 382 far 0 83 0 - 9.0-20.6 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 9.8-17.1 HG3 GLN 71 - HA GLN 382 far 0 100 0 - 9.9-22.1 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 5 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 71 - QB GLN 382 far 0 68 0 - 8.0-18.7 HA GLN 82 - QB GLN 382 far 0 100 0 - 8.0-20.0 HA GLN 71 - QB GLN 82 far 0 68 0 - 9.6-14.8 HA GLN 91 - QB GLN 382 far 0 89 0 - 9.9-19.2 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 16 63 38 69 3.1-5.3 ~2914=21, 2911/3.4=16, ~1058=16, 6.4=14...(8) HG2 GLU 81 - QB GLN 382 far 0 63 0 - 4.7-19.5 QG GLN 82 - QB GLN 382 far 0 100 0 - 6.7-18.4 QB GLU 90 - QB GLN 382 far 0 68 0 - 6.8-17.6 QB GLU 90 - QB GLN 82 far 0 68 0 - 7.7-11.0 HG3 GLN 71 - QB GLN 382 far 0 100 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 81 - HA MET 383 far 0 100 0 - 4.7-17.8 HB VAL 77 - HA MET 83 far 0 60 0 - 5.3-11.8 HB2 MET 83 - HA MET 383 far 0 100 0 - 6.4-14.7 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.0-9.0 HB VAL 77 - HA MET 383 far 0 60 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.0-3.4 3.8=100 HD3 ARG 44 - HA MET 83 far 0 95 0 - 6.4-12.2 HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.5-9.4 HB2 CYS 69 - HA MET 383 far 0 99 0 - 8.0-13.8 HG2 MET 83 - HA MET 383 far 0 100 0 - 8.2-17.4 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.6-3.0 3.0=100 HA MET 83 - HB2 MET 383 far 0 100 0 - 6.4-14.7 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 5 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 5.1-8.0 HG2 MET 83 - HB2 MET 383 far 0 100 0 - 6.3-14.7 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 7.0-11.0 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 8.5-12.4 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): 1 out of 17 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 LEU 86 - HA LEU 384 far 5 98 5 - 2.9-15.3 QB LEU 84 - HA LEU 384 far 0 100 0 - 3.9-9.1 QE MET 83 - HA LEU 84 far 0 87 0 - 4.2-5.8 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 5.3-7.5 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 5.4-14.8 QD LYS 80 - HA LEU 384 far 0 93 0 - 5.7-15.0 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 5.8-8.4 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.6-8.9 QE MET 83 - HA LEU 384 far 0 87 0 - 7.7-10.6 HG LEU 89 - HA LEU 84 far 0 73 0 - 8.2-10.5 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 9.2-11.4 HG LEU 89 - HA LEU 384 far 0 73 0 - 9.4-16.0 HB2 LEU 62 - HA LEU 384 far 0 100 0 - 9.6-16.2 QB ARG 48 - HA LEU 84 far 0 65 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.92 A increased from 3.30 A): 3 out of 12 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.8-3.8 3.7=100 HG LEU 87 + HA LEU 84 OK 83 97 85 100 1.2-4.3 2.1/3123=82, 3128=63, 3.0/3131=44, 2.1/3124=38...(19) HG LEU 86 + HA LEU 84 OK 32 95 43 80 2.8-7.1 3075/383=34, 5.6/3017=27, ~2998=17, 3121/3123=13...(9) HG LEU 86 - HA LEU 384 poor 14 95 25 61 3.2-14.0 ~2999=32, 321/2.5=13, ~3055=9, ~3063=9...(9) HG LEU 87 - HA LEU 384 far 7 97 8 - 2.7-8.6 HG LEU 84 - HA LEU 384 far 3 100 3 - 3.8-11.3 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 5.8-9.8 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 6.8-11.5 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 6.9-10.9 HG2 GLN 91 - HA LEU 384 far 0 85 0 - 7.9-14.1 HG3 PRO 112 - HA LEU 384 far 0 100 0 - 9.0-14.2 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 1.1-2.8 3123=76, 3049/8.8=33, 2.1/3128=31, 3097/3.0=26...(16) * QD1 LEU 84 + HA LEU 84 OK 98 100 100 98 1.7-2.8 816=67, 3025/3.0=45, 3024/3.6=27, ~321=24...(17) ?HB3 LEU 73 - HA LEU 84 far 2 95 3 - 3.4-5.9 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 3.7-7.0 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 5.2-7.7 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.0-8.4 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 7.9-9.5 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 8.6-11.2 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.4 2.5=100 HA LYS 80 - QB LEU 84 far 11 65 18 - 3.4-6.1 HA LEU 84 - QB LEU 384 far 3 100 3 - 3.9-9.1 HA LEU 62 - QB LEU 84 far 0 87 0 - 6.5-11.1 HA LYS 80 - QB LEU 384 far 0 65 0 - 8.0-11.6 HA LEU 62 - QB LEU 384 far 0 87 0 - 8.9-12.4 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 12 assignments used, quality = 0.95: * HG LEU 84 + QB LEU 84 OK 95 100 100 95 2.1-2.4 2.5=88, 3022/3.1=19, 3021/4.0=11, ~3025=10...(9) HG LEU 86 - QB LEU 384 poor 16 95 35 48 1.4-14.5 3.0/2999=27, 3.7/3008=15, 2.1/3055=8, 3075/3009=4...(7) HG LEU 87 - QB LEU 384 far 10 97 10 - 1.5-10.0 HG LEU 87 - QB LEU 84 far 2 97 3 - 2.9-5.7 HG LEU 86 - QB LEU 84 far 0 95 0 - 4.5-8.0 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 4.8-9.4 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 4.9-8.8 HG LEU 84 - QB LEU 384 far 0 100 0 - 5.4-10.1 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 6.0-13.9 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 6.5-11.0 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 8.5-11.6 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 9.0-12.8 Violated in 1 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.6 2.3=100 QD1 LEU 87 + QB LEU 84 OK 75 100 78 97 1.7-3.4 3123/2.5=45, 3117=28, 2.1/3114=28, 3097/3.1=23...(25) QD1 LEU 87 - QB LEU 384 poor 17 100 28 62 1.9-7.5 2.1/3114=18, 3117=11, 4271/1782=9, 3116/3114=8...(16) ?HB3 LEU 73 - QB LEU 84 far 2 95 3 - 3.4-7.0 QD1 LEU 84 - QB LEU 384 far 0 100 0 - 4.8-7.3 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.6-8.1 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 6.4-8.5 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 6.7-9.9 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 7.5-11.5 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 14 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 QB GLU 67 - HA GLU 385 far 2 100 3 - 3.1-16.0 QG GLU 90 - HA GLU 385 lone 0 89 35 0 2.2-17.4 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 4.7-8.5 QG GLU 90 - HA GLU 85 far 0 89 0 - 4.8-9.2 QB GLU 85 - HA GLU 385 far 0 100 0 - 6.0-15.7 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 6.7-14.4 HG3 MET 83 - HA GLU 85 far 0 65 0 - 7.1-10.1 QB GLU 67 - HA GLU 85 far 0 100 0 - 7.1-13.0 HB3 GLN 64 - HA GLU 385 far 0 87 0 - 7.5-19.6 QB GLU 114 - HA GLU 85 far 0 98 0 - 8.4-11.3 HG3 MET 83 - HA GLU 385 far 0 65 0 - 8.8-16.7 QB GLN 71 - HA GLU 385 far 0 87 0 - 8.9-17.7 QB GLN 59 - HA GLU 385 far 0 95 0 - 9.0-16.4 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.89 A increased from 3.27 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLU 85 + HA GLU 85 OK 100 100 100 100 3.1-4.2 1389=100, 1.8/326=74, 3037/3.0=58, ~1085=43...(8) HB2 LEU 89 + HA GLU 85 OK 41 99 65 63 2.1-5.2 1888/5.4=26, 6.4/3032=22, 6.4/3151=21, 7.5/3045=14 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 5.5-16.6 HG3 GLU 67 - HA GLU 385 far 0 100 0 - 5.5-19.1 HG3 GLU 85 - HA GLU 385 far 0 100 0 - 6.1-17.2 HB2 GLN 64 - HA GLU 385 far 0 73 0 - 8.3-18.4 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 8.7-13.8 HG3 GLU 67 - HA GLU 85 far 0 100 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.90 A increased from 3.29 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 85 + HA GLU 85 OK 100 100 100 100 3.1-3.9 4.0=94, 1.8/1389=75, 1085/3.0=56, ~3037=38 HG2 GLU 67 - HA GLU 385 far 0 90 0 - 5.9-18.7 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.8-9.3 HG2 GLU 85 - HA GLU 385 far 0 100 0 - 7.5-17.6 HG2 GLU 67 - HA GLU 85 far 0 90 0 - 9.6-14.8 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 9.7-13.1 Violated in 2 structures by 0.00 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 HA GLU 85 - QB GLU 385 far 0 100 0 - 6.0-15.7 HA ALA 63 - QB GLU 85 far 0 63 0 - 6.4-13.3 HA ALA 63 - QB GLU 385 far 0 63 0 - 6.7-16.2 HA LEU 68 - QB GLU 385 far 0 99 0 - 8.8-17.5 HA GLU 114 - QB GLU 85 far 0 93 0 - 9.4-12.6 HA GLU 114 - QB GLU 385 far 0 93 0 - 9.5-21.0 Violated in 0 structures by 0.00 A. Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 85 + QB GLU 85 OK 100 100 - 100 Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 GLU 81 - QB GLU 85 far 0 65 0 - 4.6-7.3 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 6.1-17.6 HG2 GLU 67 - QB GLU 385 far 0 90 0 - 6.4-18.2 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 8.3-11.2 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 8.5-18.8 HG2 GLU 67 - QB GLU 85 far 0 90 0 - 9.3-15.2 HG2 GLU 60 - QB GLU 385 far 0 90 0 - 9.8-20.1 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 2.2-2.4 2.9=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 2.5-3.7 3.9=54, 2.5/3552=42, 1.8/3545=30, 3562/3.0=30...(17) QB LEU 84 - HA LEU 386 poor 20 98 20 - 2.8-13.3 QD LYS 80 - HA LEU 386 far 0 76 0 - 5.3-18.9 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.2-7.0 HB2 LEU 86 - HA LEU 386 far 0 100 0 - 6.4-20.1 HG3 ARG 123 - HA ARG 403 far 0 62 0 - 6.8-24.7 QB ARG 48 - HA LEU 86 far 0 87 0 - 7.1-14.2 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 7.5-12.5 QE MET 83 - HA LEU 86 far 0 98 0 - 7.7-9.1 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.0-12.2 QE MET 83 - HA LEU 386 far 0 98 0 - 8.1-15.0 HG2 ARG 70 - HA LEU 386 far 0 83 0 - 8.3-20.2 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.4-11.9 HB2 LEU 62 - HA LEU 386 far 0 96 0 - 9.4-18.4 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.9-13.2 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.88 A increased from 3.27 A): 2 out of 15 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 3.4-4.3 3.7=100 HG2 ARG 103 + HA ARG 103 OK 38 38 100 100 2.8-4.1 3.9=97, 235/3.0=74, 1.8/3544=74, 2.5/3552=61...(16) HG LEU 84 - HA LEU 386 far 7 95 8 - 3.9-15.8 HG3 PRO 112 - HA LEU 386 far 5 90 5 - 3.5-16.2 HG LEU 87 - HA LEU 86 far 0 100 0 - 4.7-6.9 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 4.9-13.2 HG LEU 87 - HA LEU 386 far 0 100 0 - 5.2-12.3 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 5.7-9.6 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.1-8.1 HG2 ARG 123 - HA ARG 403 far 0 57 0 - 6.4-24.0 QB ARG 48 - HA LEU 86 far 0 76 0 - 7.1-14.2 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 7.4-12.5 HG LEU 86 - HA LEU 386 far 0 100 0 - 7.5-18.8 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.5-9.3 HB ILE 100 - HA ARG 403 far 0 65 0 - 9.9-19.8 Violated in 0 structures by 0.00 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 3.4-4.1 4.0=100 QD1 LEU 86 - HA LEU 386 far 0 100 0 - 6.3-16.1 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.49 A increased from 3.10 A): 3 out of 20 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 99 100 100 99 2.4-3.5 4.0=66, 3077/3.0=52, 1105/3.6=39, ~342=31...(16) QD1 LEU 122 + HA ARG 103 OK 34 49 75 92 3.0-4.9 3994/3.0=29, 4007/3552=26, 3556/3.0=24, 3543/3.0=21...(18) QD2 LEU 122 + HA ARG 103 OK 24 47 58 90 3.1-6.2 827=29, 4008/3552=28, ~3994=23, 3556/3.0=22...(15) QG1 VAL 88 - HA LEU 386 far 2 89 3 - 3.8-12.5 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.3-4.8 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 5.5-7.2 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 5.8-14.3 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.9-7.7 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.3-8.6 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.5-9.1 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 8.0-12.5 QG2 ILE 100 - HA ARG 403 far 0 64 0 - 8.1-16.5 QD2 LEU 122 - HA ARG 403 far 0 47 0 - 8.5-18.9 QD1 ILE 100 - HA ARG 403 far 0 64 0 - 8.9-15.4 QG1 VAL 77 - HA LEU 86 far 0 95 0 - 9.0-13.6 QD2 LEU 118 - HA ARG 403 far 0 42 0 - 9.1-20.2 QD1 LEU 122 - HA ARG 403 far 0 49 0 - 9.2-19.0 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.4 2.9=100 HA LEU 86 - HB2 LEU 386 far 0 100 0 - 6.4-20.1 HA GLU 76 - HB2 LEU 386 far 0 100 0 - 7.7-21.6 HA GLU 67 - HB2 LEU 386 far 0 78 0 - 9.2-22.0 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.94 A increased from 2.76 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 3.0=98, 2.1/3055=49, 3075/3.9=23, 3076/3084=18...(9) HG LEU 84 - HB2 LEU 386 far 12 95 13 - 1.7-17.4 HG LEU 87 - HB2 LEU 86 far 2 100 3 - 3.5-7.8 HG LEU 87 - HB2 LEU 386 far 0 100 0 - 4.0-13.6 HG3 PRO 112 - HB2 LEU 386 far 0 90 0 - 5.2-18.1 HG LEU 86 - HB2 LEU 386 far 0 100 0 - 6.5-19.8 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 6.8-14.5 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.2-10.1 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 8.0-11.9 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 9.7-17.4 Violated in 4 structures by 0.01 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 6.5-16.8 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 386 far 0 89 0 - 4.6-14.1 QD2 LEU 86 - HB2 LEU 386 far 0 100 0 - 4.6-15.1 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 6.3-11.9 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.3-8.8 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 7.4-13.8 QG1 VAL 77 - HB2 LEU 386 far 0 95 0 - 8.8-15.2 QG2 VAL 77 - HB2 LEU 386 far 0 100 0 - 8.9-16.2 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 88 - HA LEU 387 poor 16 100 45 35 1.9-14.0 3.9/371=11, 7.4/843=8, 3113/847=8, 7.4/349=8...(6) HB VAL 88 - HA LEU 87 far 7 100 8 - 5.5-6.4 HB2 LEU 87 - HA LEU 387 far 5 100 5 - 5.5-10.8 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.95 A increased from 3.51 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.7-4.1 3.7=100 HG LEU 86 + HA LEU 87 OK 71 100 73 98 3.3-5.6 3076/2.9=51, ~1105=34, 3075/377=29, ~3082=29...(16) HG LEU 87 - HA LEU 387 far 13 100 13 - 3.3-9.3 HG2 GLN 91 - HA LEU 87 far 6 60 10 - 3.6-8.9 HG LEU 84 - HA LEU 387 far 5 97 5 - 4.3-15.1 QB ARG 48 - HA LEU 87 far 2 68 3 - 4.5-10.1 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 5.5-16.6 HG2 GLN 91 - HA LEU 387 far 0 60 0 - 6.8-13.3 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 7.2-11.1 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.3-10.1 HG LEU 86 - HA LEU 387 far 0 100 0 - 7.6-15.7 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 8.9-15.3 QB ARG 48 - HA LEU 387 far 0 68 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.2-3.9 4.0=88, 2.1/847=84, 1104/2.9=50, 1123/3.6=43...(16) QD1 LEU 87 + HA LEU 387 OK 38 100 48 79 1.9-8.3 3116/847=26, 843=19, 2.1/349=16, 3096/2.9=15...(12) QD1 LEU 65 - HA LEU 387 far 12 93 13 - 3.9-11.9 ?HB3 LEU 73 - HA LEU 87 far 7 95 8 - 4.0-8.3 QD1 LEU 65 - HA LEU 87 far 5 93 5 - 3.8-7.1 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 4.4-11.6 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.0-7.6 QD2 LEU 89 - HA LEU 387 far 0 100 0 - 6.2-12.4 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.6-8.2 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 4.24 A increased from 3.99 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.9-4.1 4.0=100 QD2 LEU 87 + HA LEU 387 OK 36 100 40 91 3.1-6.6 4227/121=29, 3116/4.1=24, 3127/4.3=22, 2.1/348=22...(15) ?HB3 LEU 73 - HA LEU 87 poor 20 100 20 - 4.0-8.3 HG LEU 65 - HA LEU 87 far 0 76 0 - 4.9-10.5 HG LEU 65 - HA LEU 387 far 0 76 0 - 5.6-16.2 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 87 - HB2 LEU 387 far 0 100 0 - 5.5-10.8 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 7.2-11.6 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 14 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 23 100 25 94 3.5-5.8 3076/1110=42, 2.1/3052=37, ~3049=36, 347/3.0=23...(15) HG2 GLN 91 - HB2 LEU 87 far 3 60 5 - 2.9-10.4 HG LEU 87 - HB2 LEU 387 far 3 100 3 - 3.9-7.9 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 4.7-8.6 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 4.8-13.1 HG LEU 86 - HB2 LEU 387 far 0 100 0 - 5.4-13.7 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 5.7-9.7 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 6.7-12.1 HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 7.6-12.3 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 7.9-16.7 HB3 ARG 74 - HB2 LEU 87 far 0 97 0 - 8.4-11.6 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 9.0-15.0 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 84 - HB2 LEU 87 far 18 100 18 - 2.7-5.9 QD1 LEU 87 - HB2 LEU 387 far 10 100 10 - 2.9-7.4 ?HB3 LEU 73 - HB2 LEU 87 lone 8 95 45 19 2.5-6.6 1918/3130=8, 318/3131=6, 3109/3.1=3, 837/1.8=2 QD1 LEU 65 - HB2 LEU 87 far 2 93 3 - 3.5-7.7 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 4.9-11.9 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 5.2-10.4 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 7.7-9.2 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 8.5-12.6 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 87 + HB2 LEU 387 OK 45 100 50 91 3.1-5.6 3116/3.1=28, 3127/3.0=28, 1106/1110=17, ~3127=15...(18) ?HB3 LEU 73 + HB2 LEU 87 OK 26 100 50 52 2.5-6.6 1895/3130=31, 1933/3.1=22, 3127/3.0=9 HG LEU 65 - HB2 LEU 87 far 4 76 5 - 3.9-9.7 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 6.1-15.8 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 49 100 50 98 3.6-5.7 ~1119=42, 1117/3.0=36, 5.8=36, 1110/6.3=28...(14) HB2 LEU 87 - HA VAL 388 far 2 100 3 - 4.7-11.8 HB VAL 88 - HA VAL 388 far 0 100 0 - 5.5-10.2 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.0-3.1 3.2=100 QG2 VAL 88 - HA VAL 388 far 5 100 5 - 3.5-8.8 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-4.0 3.0=100 HA VAL 88 - HB VAL 388 far 0 100 0 - 5.5-10.2 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 88 - HB VAL 388 far 0 100 0 - 4.8-7.2 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 9.7-12.6 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 16 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 85 + HA GLN 82 OK 49 80 98 63 1.9-4.1 3037/385=33, ~1057=28, 5.8/381=16, ~3040=7 HB2 LEU 89 - HA LEU 389 far 0 100 0 - 6.2-16.4 HG3 GLU 67 - HA GLN 382 far 0 75 0 - 6.3-23.4 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 6.6-11.2 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.9-9.1 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 7.0-10.7 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 7.6-20.8 HG3 GLU 76 - HA GLN 382 far 0 66 0 - 7.7-18.5 HB2 GLN 64 - HA LEU 389 far 0 89 0 - 8.4-17.6 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 9.2-13.3 HG3 GLU 67 - HA LEU 389 far 0 96 0 - 9.2-20.1 HG3 GLU 114 - HA LEU 389 far 0 100 0 - 9.3-19.8 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 9.3-13.9 HG2 PRO 58 - HA LEU 389 far 0 100 0 - 9.3-15.9 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 16 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-3.8 2.1/856=89, 4.3=73, 1145/3.6=48, 3187/3.0=37...(7) QD LYS 80 - HA GLN 382 far 4 77 5 - 3.8-17.5 HB2 LEU 62 - HA LEU 389 far 2 81 3 - 4.4-13.3 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 4.7-8.3 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.0-6.8 QD LYS 80 - HA GLN 82 far 0 77 0 - 5.6-8.5 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 6.0-9.2 QB LEU 84 - HA GLN 382 far 0 54 0 - 6.1-14.4 QB LEU 84 - HA LEU 89 far 0 73 0 - 6.4-8.4 HG LEU 89 - HA LEU 389 far 0 100 0 - 6.6-16.8 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.7-10.2 HG LEU 89 - HA GLN 82 far 0 83 0 - 7.6-11.1 QB LEU 84 - HA LEU 389 far 0 73 0 - 8.1-12.4 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 8.6-13.0 QD LYS 80 - HA LEU 89 far 0 97 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.88 A increased from 3.45 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-4.1 3.8=100 QD2 LEU 93 - HA LEU 89 far 2 87 3 - 4.4-8.2 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 4.9-15.0 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 5.8-9.4 QD2 LEU 93 - HA LEU 389 far 0 87 0 - 6.7-16.0 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.4-10.2 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 8.8-19.2 Violated in 2 structures by 0.01 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 14 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.6-2.9 856=100, 2.1/363=51, 3198/3.0=37, ~3196=20...(10) QD1 LEU 65 - HA LEU 89 poor 18 90 20 - 2.6-5.8 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 4.8-7.7 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.3-6.8 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 5.9-7.7 QD1 LEU 65 - HA LEU 389 far 0 90 0 - 6.0-10.2 QD2 LEU 89 - HA LEU 389 far 0 100 0 - 6.2-12.9 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 7.4-12.7 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 7.6-10.0 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 8.0-11.9 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 8.2-11.0 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.4-10.2 QD1 LEU 84 - HA LEU 389 far 0 100 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 89 - HB2 LEU 389 far 0 100 0 - 6.2-16.4 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 7.0-10.7 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 7.8-16.9 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 8.4-13.7 HA ALA 116 - HB2 LEU 389 far 0 97 0 - 8.5-18.0 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 8.6-12.5 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 9.0-11.2 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 9.5-12.5 HA ALA 115 - HB2 LEU 389 far 0 100 0 - 9.8-21.4 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 5.4-8.0 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 6.1-12.9 HG LEU 89 - HB2 LEU 389 far 0 100 0 - 6.1-18.5 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 6.2-11.0 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 6.7-15.5 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 7.9-11.2 QD LYS 80 - HB2 LEU 389 far 0 97 0 - 8.5-18.9 QD LYS 80 - HB2 LEU 89 far 0 97 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-2.8 3.1=100 QD1 LEU 89 - HB2 LEU 389 far 0 100 0 - 5.6-16.5 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 6.3-10.0 QD2 LEU 93 - HB2 LEU 389 far 0 87 0 - 7.7-18.0 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 9.3-12.3 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 2.4-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 10 100 10 - 4.2-6.4 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 4.9-7.8 QD2 LEU 89 - HB2 LEU 389 far 0 100 0 - 5.7-14.6 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 6.0-10.5 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 6.8-12.2 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 7.0-9.5 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLU 113 - HA GLU 390 far 15 99 15 - 2.8-19.9 QB GLU 90 - HA GLU 390 far 0 100 0 - 6.3-19.3 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 8.0-22.5 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 8.5-13.6 HG3 GLN 64 - HA GLU 390 far 0 97 0 - 8.8-21.8 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 12 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.8 3.4=100 QB GLU 85 - HA GLU 390 far 2 89 3 - 3.9-18.2 QB GLU 85 - HA GLU 90 far 0 89 0 - 5.1-9.1 QG GLU 90 - HA GLU 390 far 0 100 0 - 5.5-20.8 QB GLU 114 - HA GLU 390 far 0 68 0 - 5.8-19.7 QB GLU 114 - HA GLU 90 far 0 68 0 - 6.8-11.8 QB GLN 59 - HA GLU 390 far 0 57 0 - 8.0-19.0 QB GLU 67 - HA GLU 390 far 0 87 0 - 9.1-20.2 HB2 LEU 68 - HA GLU 90 far 0 76 0 - 9.5-14.4 HB3 GLN 64 - HA GLU 390 far 0 100 0 - 9.7-22.7 HB2 LEU 68 - HA GLU 390 far 0 76 0 - 9.8-19.9 QB GLN 59 - HA GLU 90 far 0 57 0 - 9.8-15.7 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 4 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLU 90 - QB GLU 390 far 0 100 0 - 6.3-19.3 HA ALA 43 - QB GLU 90 far 0 97 0 - 9.0-15.6 HA ALA 42 - QB GLU 90 far 0 78 0 - 9.5-17.6 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 16 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QB GLU 85 - QB GLU 390 far 16 89 18 - 1.8-15.7 QB GLU 85 - QB GLU 90 far 7 89 8 - 3.4-7.9 QG GLU 90 - QB GLU 390 far 0 100 0 - 5.3-18.3 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 6.8-12.6 QB GLU 114 - QB GLU 390 far 0 68 0 - 7.0-18.0 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 7.2-17.1 QB GLU 67 - QB GLU 390 far 0 87 0 - 7.6-17.9 QB GLN 59 - QB GLU 390 far 0 57 0 - 8.0-17.8 HG3 MET 83 - QB GLU 90 far 0 97 0 - 8.1-12.2 QB GLU 114 - QB GLU 90 far 0 68 0 - 8.1-11.9 HB3 GLN 64 - QB GLU 390 far 0 100 0 - 8.2-20.3 QB GLN 71 - QB GLU 90 far 0 100 0 - 9.6-14.6 HG3 MET 83 - QB GLU 390 far 0 97 0 - 9.8-18.0 QB GLU 67 - QB GLU 90 far 0 87 0 - 9.9-12.3 QB GLN 71 - QB GLU 390 far 0 100 0 - 10.0-18.5 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 4.7-10.0 QB GLN 91 - HA GLN 391 far 0 100 0 - 5.0-15.9 HB3 LEU 87 - HA GLN 391 far 0 100 0 - 6.4-15.9 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 9 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.2-4.2 3.9=100 QB ARG 66 - HA GLN 391 far 13 76 18 - 3.1-15.6 HG3 PRO 112 - HA GLN 391 far 7 90 8 - 1.7-17.6 HG2 GLN 91 - HA GLN 391 lone 4 100 20 18 4.0-15.8 3213/3219=6, 1405=4, 3226/5.8=4, 3227/5.8=3 HG LEU 87 - HA GLN 91 far 0 60 0 - 5.7-10.1 HG LEU 87 - HA GLN 391 far 0 60 0 - 6.3-13.7 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 6.6-12.0 QB ARG 66 - HA GLN 91 far 0 76 0 - 8.0-10.5 HG LEU 84 - HA GLN 391 far 0 85 0 - 8.6-19.7 Violated in 1 structures by 0.01 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 12 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 75 76 100 99 3.8-4.8 5.6=69, ~413=42, ~420=41, ~1158=36...(12) HA GLN 59 - QB GLN 391 far 7 93 8 - 5.3-16.0 HA PHE 92 - QB GLN 391 poor 5 76 28 23 3.7-13.0 3230/3218=13, 3229/3217=9, ~685=1, 415/4.0=1 HA GLN 91 - QB GLN 391 lone 4 100 20 18 5.0-15.9 3219/3218=8, 1405/2.5=5, 1407/2.5=2, 108/6.0=2 HA PRO 112 - QB GLN 391 far 0 97 0 - 6.2-13.4 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.2-9.3 HA ARG 46 - QB GLN 91 far 0 97 0 - 6.8-11.7 HA GLN 59 - QB GLN 91 far 0 93 0 - 7.7-11.8 HB3 SER 111 - QB GLN 91 far 0 73 0 - 8.4-13.4 HA GLN 82 - QB GLN 391 far 0 89 0 - 8.4-17.1 HB3 SER 111 - QB GLN 391 far 0 73 0 - 8.5-18.2 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLN 91 - QB GLN 391 far 8 100 8 - 3.7-12.6 QB ARG 66 - QB GLN 391 lone 5 76 40 18 1.4-12.7 6.3/3218=5, 6.3/3217=5, 3210/2.5=4, ~3222=3 HG3 PRO 112 - QB GLN 391 far 5 90 5 - 3.7-14.6 HG LEU 87 - QB GLN 91 far 3 60 5 - 3.6-7.4 HG LEU 87 - QB GLN 391 far 0 60 0 - 5.1-10.3 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 5.2-10.0 QB ARG 66 - QB GLN 91 far 0 76 0 - 5.4-8.0 HG LEU 84 - QB GLN 391 far 0 85 0 - 6.7-15.7 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.1-11.9 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 6 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 PHE 92 - HA PHE 392 far 0 100 0 - 4.9-11.8 HD2 ARG 66 - HA PHE 392 far 0 95 0 - 5.2-15.1 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 5.3-10.9 HA CYS 69 - HA PHE 92 far 0 93 0 - 9.2-12.8 HB2 CYS 49 - HA PHE 92 far 0 81 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 9 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 72 95 90 85 1.9-4.5 108/2.4=33, 3744/3185=31, 685/1.8=25, 3746/3238=15...(10) HA GLN 91 - HB2 PHE 392 poor 19 76 25 - 2.6-15.8 HA PRO 112 - HB2 PHE 392 far 2 95 3 - 3.8-12.9 HA PHE 92 - HB2 PHE 392 far 0 100 0 - 4.9-11.8 HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.0-5.7 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 6.0-10.4 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 7.6-18.0 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 GLU 113 - HA LEU 393 far 2 96 3 - 1.8-19.4 HB3 GLN 101 - HA LEU 93 far 2 83 3 - 3.5-8.4 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 4.8-8.9 HG LEU 118 - HA LEU 393 far 0 100 0 - 5.2-19.0 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 5.6-14.8 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.2-8.7 HB2 LEU 93 - HA LEU 393 far 0 100 0 - 6.2-20.3 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.0-10.4 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.9-12.8 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.5-12.5 HB2 LEU 65 - HA LEU 393 far 0 90 0 - 9.5-15.9 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.1-3.7 874=92, 2.1/881=82, 3285/2.9=44, ~3271=37...(15) HB2 GLU 113 - HA LEU 393 far 2 83 3 - 1.7-19.0 HB2 PRO 109 - HA LEU 93 far 0 99 0 - 5.3-11.1 HB2 PRO 109 - HA LEU 393 far 0 99 0 - 6.3-20.8 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 6.7-20.2 HG LEU 93 - HA LEU 393 far 0 100 0 - 7.3-21.6 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 8.6-12.3 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.6-12.8 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 9.1-13.3 QB GLU 54 - HA LEU 393 far 0 81 0 - 9.2-17.9 QB GLU 54 - HA LEU 93 far 0 81 0 - 9.9-14.2 HB3 GLU 60 - HA LEU 93 far 0 99 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-3.9 3.9=100 HB3 LEU 96 + HA LEU 93 OK 33 92 38 96 2.2-6.5 3.1/3332=64, 3.0/3330=37, 3.1/3260=31, 5.7/3274=27...(12) QD1 LEU 118 - HA LEU 93 far 2 100 3 - 4.2-8.2 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 5.1-16.9 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 5.7-9.2 QD1 LEU 93 - HA LEU 393 far 0 100 0 - 5.9-18.2 QD1 LEU 118 - HA LEU 393 far 0 100 0 - 6.3-17.2 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.6-8.4 QG1 VAL 88 - HA LEU 393 far 0 63 0 - 7.1-12.2 HB3 LEU 96 - HA LEU 393 far 0 92 0 - 8.0-16.5 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.4-2.4 881=100, 2.1/389=51, 3318/3332=45, 3294/2.9=36...(19) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.7-9.2 QD2 LEU 93 - HA LEU 393 far 0 100 0 - 5.9-17.5 QD1 LEU 89 - HA LEU 393 far 0 87 0 - 8.0-16.7 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.6-3.0 2.9=100 HA2 GLY 94 - HB2 LEU 93 far 7 100 8 - 4.1-5.7 HA2 GLY 94 - HB2 LEU 393 far 2 100 3 - 4.3-20.8 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 5.0-16.3 HA LEU 93 - HB2 LEU 393 far 0 100 0 - 6.2-20.3 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 7.3-10.9 HA LEU 45 - HB2 LEU 93 far 0 97 0 - 9.9-19.7 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 7 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB2 LEU 393 far 6 83 8 - 2.9-20.7 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 5.7-9.3 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 5.7-22.3 HG LEU 93 - HB2 LEU 393 far 0 100 0 - 7.0-23.0 HB3 GLU 60 - HB2 LEU 393 far 0 99 0 - 9.0-22.7 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-3.0 3.1=100 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 4.7-9.0 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 5.4-18.5 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 5.6-13.1 QD1 LEU 93 - HB2 LEU 393 far 0 100 0 - 5.7-19.7 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 5.8-8.3 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 5.9-18.7 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.5-8.0 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 6.8-9.5 HB3 LEU 96 - HB2 LEU 393 far 0 92 0 - 7.9-18.6 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 far 0 87 0 - 4.4-7.7 QD2 LEU 93 - HB2 LEU 393 far 0 100 0 - 5.3-18.8 QD1 LEU 89 - HB2 LEU 393 far 0 87 0 - 5.9-17.3 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 95 - HA ALA 395 lone 3 100 25 12 2.3-9.9 3311/6.4=4, 4163/2.9=4, ~4163=2, 400=1 QG ARG 48 - HA ALA 95 far 0 99 0 - 6.6-12.3 QG ARG 48 - HA ALA 395 far 0 99 0 - 8.2-17.0 QG ARG 66 - HA ALA 95 far 0 81 0 - 9.0-15.8 QG ARG 66 - HA ALA 395 far 0 81 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 lone 1 100 20 7 2.3-9.9 3.0/4163=3, 399=2 HA LEU 87 - QB ALA 395 far 0 100 0 - 8.2-14.2 HA LEU 87 - QB ALA 95 far 0 100 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 0 71 0 - 3.8-6.0 QG GLN 105 - HA PRO 98 far 0 100 0 - 5.9-7.9 HB2 PRO 58 - HA PRO 398 far 0 99 0 - 6.9-17.1 HG2 GLU 114 - HA PRO 398 far 0 98 0 - 7.5-24.3 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 8.2-13.6 HB2 PRO 98 - HA PRO 398 far 0 100 0 - 8.3-26.9 HG2 GLN 101 - HA PRO 398 far 0 71 0 - 9.6-22.3 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 15 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 QB ARG 123 - HA PRO 398 far 2 92 3 - 3.4-21.6 QB GLU 54 - HA PRO 398 far 0 60 0 - 4.9-19.2 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.5-8.9 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 6.6-23.0 HB VAL 104 - HA PRO 398 far 0 76 0 - 7.0-21.9 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.4-12.1 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.4-9.9 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 7.4-18.5 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 7.6-22.4 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.2-12.0 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 8.6-16.0 QB ARG 123 - HA PRO 98 far 0 92 0 - 8.7-12.0 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 9.3-26.7 HB2 GLU 113 - HA PRO 398 far 0 63 0 - 9.4-26.2 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HA ALA 116 - HA PRO 398 far 0 65 0 - 6.7-19.7 HD2 PRO 98 - HA PRO 398 far 0 100 0 - 9.0-24.8 HA ALA 116 - HA PRO 98 far 0 65 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 2 97 3 - 3.8-5.7 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 4.9-7.2 HA GLU 99 - HB2 PRO 398 far 0 97 0 - 6.0-25.6 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 7.8-10.5 HA PRO 98 - HB2 PRO 398 far 0 100 0 - 8.3-26.9 HA ARG 103 - HB2 PRO 398 far 0 81 0 - 8.7-26.8 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 15 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 123 - HB2 PRO 398 far 5 92 5 - 2.6-22.8 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 4.7-20.1 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 5.7-22.8 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 6.3-24.1 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.0-20.2 HB2 PRO 109 - HB2 PRO 398 far 0 100 0 - 7.4-23.9 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 7.5-11.0 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 8.0-16.9 HB3 PRO 98 - HB2 PRO 398 far 0 100 0 - 8.5-28.4 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.8-12.6 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 9.2-12.9 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 9.6-28.8 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.6-12.2 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 98 - HB2 PRO 398 far 0 100 0 - 7.4-26.5 HA ALA 116 - HB2 PRO 398 far 0 65 0 - 8.2-21.4 Violated in 0 structures by 0.00 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 14 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 far 5 97 5 - 3.9-5.7 HA ALA 102 - HB VAL 104 far 0 37 0 - 4.6-7.4 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 5.4-7.1 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.5-6.6 HA GLU 99 - HB3 PRO 398 far 0 97 0 - 6.8-25.2 HA PRO 98 - HB VAL 404 far 0 74 0 - 7.0-21.9 HA PRO 98 - HB VAL 104 far 0 74 0 - 7.4-9.9 HA GLU 99 - HB VAL 104 far 0 69 0 - 7.9-10.6 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 8.1-9.9 HA ALA 102 - HB VAL 404 far 0 37 0 - 8.2-24.3 HA ARG 103 - HB3 PRO 398 far 0 81 0 - 8.4-26.6 HA PRO 98 - HB3 PRO 398 far 0 100 0 - 9.3-26.7 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 17 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HB VAL 104 far 0 74 0 - 3.9-7.0 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 4.5-6.3 QG GLN 105 - HB VAL 404 far 0 74 0 - 5.3-23.2 HB2 PRO 98 - HB VAL 404 far 0 74 0 - 5.7-22.8 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 5.8-8.6 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 5.8-9.5 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 6.2-13.1 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 6.6-10.2 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.4-9.9 HG2 GLN 101 - HB VAL 404 far 0 45 0 - 7.7-19.9 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 7.9-18.8 HG2 GLU 114 - HB3 PRO 398 far 0 98 0 - 8.3-26.5 HB2 PRO 98 - HB3 PRO 398 far 0 100 0 - 8.5-28.4 HG2 GLU 114 - HB VAL 404 far 0 70 0 - 8.9-22.9 HG2 GLN 101 - HB3 PRO 398 far 0 71 0 - 9.1-23.9 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 9.6-12.2 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; 4.05 A increased from 3.81 A): 1 out of 6 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 7 41 18 - 3.3-7.4 HD2 PRO 98 - HB VAL 404 far 0 74 0 - 5.0-20.1 HA ALA 116 - HB VAL 404 far 0 41 0 - 5.9-15.2 HA ALA 116 - HB3 PRO 398 far 0 65 0 - 7.9-21.5 HD2 PRO 98 - HB3 PRO 398 far 0 100 0 - 8.9-26.4 Violated in 0 structures by 0.00 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 17 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 GLU 125 - HA GLU 99 far 14 95 15 - 2.1-12.2 QG PRO 126 - HA GLU 99 far 2 78 3 - 3.2-13.6 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.3-6.9 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.5-8.7 QB GLU 54 - HA GLU 399 far 0 63 0 - 5.6-17.9 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 5.8-8.7 QB GLU 54 - HA GLU 99 far 0 63 0 - 6.5-11.3 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.6-7.0 QB GLU 99 - HA GLU 399 far 0 100 0 - 7.9-18.4 HB2 GLN 101 - HA GLU 399 far 0 97 0 - 8.9-21.4 HB3 PRO 97 - HA GLU 399 far 0 97 0 - 9.4-20.2 HB3 PRO 58 - HA PHE 50 far 0 45 0 - 9.7-14.1 QG PRO 126 - HA GLU 399 far 0 78 0 - 9.8-21.6 HG LEU 68 - HA PHE 350 far 0 84 0 - 9.9-21.7 HB3 PRO 58 - HA PHE 350 far 0 45 0 - 10.0-17.6 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 7 assignments used, quality = 0.99: * QG GLU 99 + HA GLU 99 OK 99 100 100 99 2.6-3.4 3.4=97, 243/3.6=39, 1192/3.0=30, 1613/2034=23...(7) HG3 GLU 60 - HA PHE 350 far 0 72 0 - 4.8-20.4 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 5.0-15.6 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 6.3-12.8 QG GLU 99 - HA GLU 399 far 0 100 0 - 6.9-16.7 HB VAL 88 - HA PHE 50 far 0 74 0 - 8.8-14.4 HB VAL 88 - HA PHE 350 far 0 74 0 - 10.0-17.8 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.0-5.0 HA PRO 98 - QB GLU 99 far 0 97 0 - 4.9-5.5 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 5.2-16.9 HA PRO 98 - QB GLU 399 far 0 97 0 - 5.2-20.3 HA ALA 102 - QB GLU 399 far 0 85 0 - 6.9-21.4 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.7-8.3 HA GLU 99 - QB GLU 399 far 0 100 0 - 7.9-18.4 HA PRO 98 - HB2 GLU 413 far 0 54 0 - 9.4-26.2 HA ALA 102 - HB2 GLU 413 far 0 43 0 - 9.6-26.0 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 8 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 4.3-18.7 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 4.6-13.4 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 6.3-11.9 QG GLU 99 - QB GLU 399 far 0 100 0 - 7.1-13.8 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 7.4-15.8 HB2 LEU 87 - HB2 GLU 413 far 0 53 0 - 9.3-21.0 HG3 GLU 60 - HB2 GLU 113 far 0 48 0 - 9.5-17.8 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-2.6 3.0=100 HG2 ARG 103 + HA ILE 100 OK 80 87 95 97 1.9-4.4 3548=59, 2.9/3455=55, 1.8/3549=48, 235/3496=29...(10) HG2 ARG 123 - HA ILE 100 far 15 99 15 - 2.2-8.3 HB3 ARG 124 - HA ILE 100 far 2 90 3 - 4.1-9.9 HG2 ARG 123 - HA ILE 400 far 0 99 0 - 5.7-18.5 HB ILE 100 - HA ILE 400 far 0 100 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 1 out of 10 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.1-2.7 3.2=90, 1674/3.0=37, 1611/3.9=34, 3.0/2732=32...(25) QD1 ILE 100 - HA ILE 100 poor 17 83 20 - 3.1-4.2 QQG VAL 104 - HA ILE 100 far 5 63 8 - 3.3-5.1 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.8-8.8 QQG VAL 104 - HA ILE 400 far 0 63 0 - 7.1-13.8 QG2 ILE 100 - HA ILE 400 far 0 100 0 - 7.3-12.0 QD2 LEU 118 - HA ILE 400 far 0 92 0 - 7.7-15.6 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 7.9-10.1 QD1 ILE 100 - HA ILE 400 far 0 83 0 - 7.9-10.9 HB3 LEU 96 - HA ILE 400 far 0 83 0 - 9.1-15.6 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.2-4.2 3.9=100 HB3 LEU 122 - HA ILE 100 poor 13 99 30 45 2.1-6.0 3.1/4005=27, 3.1/425=15, 3999/3548=6, ~431=3...(6) Violated in 1 structures by 0.01 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 4.18 A increased from 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 3.6-4.3 3.9=100 Violated in 3 structures by 0.01 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 3 out of 10 assignments used, quality = 0.91: QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.1-2.7 3.2=90, 3.0/2732=32, 3.2/3482=32, 1674/3.0=31...(25) QD2 LEU 122 + HA ILE 100 OK 32 96 68 50 1.6-5.9 2.1/4005=17, 4008/3461=10, 4036/3549=10, 4038/3548=9...(9) QD1 LEU 122 + HA ILE 100 OK 20 97 40 52 1.9-4.6 4005=17, 3994/3496=11, 4007/3461=8, 4036/3549=7...(11) ! QD1 ILE 100 - HA ILE 100 poor 20 100 20 99 3.1-4.2 631/3.0=47, 3.0/1617=46, 4.2=41, 2.1/3482=40...(20) QQG VAL 104 - HA ILE 100 far 7 99 8 - 3.3-5.1 QQG VAL 104 - HA ILE 400 far 0 99 0 - 7.1-13.8 QG2 ILE 100 - HA ILE 400 far 0 83 0 - 7.3-12.0 QD1 ILE 100 - HA ILE 400 far 0 100 0 - 7.9-10.9 QD2 LEU 122 - HA ILE 400 far 0 96 0 - 9.2-15.0 QD1 LEU 122 - HA ILE 400 far 0 97 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.6 3.0=100 HA ILE 100 - HB ILE 400 far 0 100 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 81 83 100 98 2.1-3.2 3.2=78, ~1611=27, 2732/3.0=25, 3488/3495=20...(19) QQG VAL 104 - HB ILE 100 poor 9 63 33 46 2.4-4.9 3592/3464=11, 3501/3460=10, ~737=10, 3591/3463=10...(8) HB3 LEU 96 - HB ILE 100 far 0 83 0 - 4.2-7.1 QQG VAL 104 - HB ILE 400 far 0 63 0 - 5.6-12.2 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 6.4-9.1 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 6.9-8.9 HB3 LEU 96 - HB ILE 400 far 0 83 0 - 7.0-14.7 QD2 LEU 118 - HB ILE 400 far 0 92 0 - 7.5-14.2 QG2 ILE 100 - HB ILE 400 far 0 100 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LEU 122 - HB ILE 100 far 10 99 10 - 3.0-6.7 HG12 ILE 100 - HB ILE 400 far 0 100 0 - 8.0-13.3 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 100 - HB ILE 400 far 0 100 0 - 8.3-13.1 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 3 out of 10 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.1-3.2 631=85, 2732/3.0=30, ~1611=27, 3488/3495=24...(19) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HB ILE 100 OK 21 96 63 36 1.8-6.7 425/3.0=9, ~4005=9, 3050=7, 934/1231=7...(8) QQG VAL 104 - HB ILE 100 poor 17 99 33 54 2.4-4.9 3592/3464=17, 3591/3463=15, 3501/3460=12, ~737=10...(7) QD1 LEU 122 - HB ILE 100 far 17 97 18 - 1.9-5.0 QQG VAL 104 - HB ILE 400 far 0 99 0 - 5.6-12.2 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 6.4-9.1 QG2 ILE 100 - HB ILE 400 far 0 83 0 - 7.6-10.4 QD1 LEU 122 - HB ILE 400 far 0 97 0 - 9.0-12.9 QD2 LEU 122 - HB ILE 400 far 0 96 0 - 9.7-13.5 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 13 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 99 100 100 100 2.2-2.9 4089=62, 1.8/656=59, 4105/2.9=30, 4104/3.6=26...(26) HB3 PRO 58 - HA GLN 101 far 0 87 0 - 5.5-10.5 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 5.9-14.3 QB GLU 99 - HA GLN 101 far 0 97 0 - 7.1-7.6 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 7.1-13.5 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.3-8.4 HB2 GLN 101 - HA GLN 401 far 0 100 0 - 8.0-18.7 HG3 GLN 101 - HA GLN 401 far 0 100 0 - 8.4-20.4 QB GLU 99 - HA GLN 401 far 0 97 0 - 8.9-17.6 HB3 PRO 97 - HA GLN 401 far 0 78 0 - 9.2-17.2 QG PRO 126 - HA GLN 401 far 0 97 0 - 9.2-23.5 QG PRO 126 - HA GLN 101 far 0 97 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.59 A): 1 out of 9 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.1-3.0 656=97, 1.8/4089=68, 4109/2.9=39, 3503/3331=37...(26) HB2 PRO 58 - HA GLN 401 far 0 63 0 - 4.6-13.4 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 5.3-9.6 QG GLU 99 - HA GLN 101 far 0 65 0 - 5.9-6.5 HG2 GLU 114 - HA GLN 401 far 0 71 0 - 7.4-21.5 QG GLU 99 - HA GLN 401 far 0 65 0 - 7.5-15.7 HG2 GLN 101 - HA GLN 401 far 0 98 0 - 8.3-19.0 HG3 GLU 60 - HA GLN 401 far 0 97 0 - 9.5-21.1 HG2 GLU 114 - HA GLN 101 far 0 71 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 7.1-13.5 HA GLN 101 - HB2 GLN 401 far 0 100 0 - 8.0-18.7 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; 3.04 A increased from 2.86 A): 1 out of 11 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.2-3.0 3.0=100 QG GLU 99 - HB2 GLU 125 far 2 49 5 - 3.3-11.0 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.9-5.7 QG GLU 99 - HB2 GLN 401 far 0 65 0 - 4.9-16.0 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 5.3-13.4 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 5.6-10.0 HG2 GLU 114 - HB2 GLN 401 far 0 71 0 - 7.1-20.2 HG2 GLN 101 - HB2 GLN 401 far 0 98 0 - 8.4-18.9 HG2 GLN 101 - HB2 GLU 125 far 0 80 0 - 9.0-16.1 HG3 GLU 60 - HB2 GLN 101 far 0 97 0 - 9.5-16.4 HG3 GLU 60 - HB2 GLN 401 far 0 97 0 - 9.9-20.7 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 402 far 0 83 0 - 5.5-23.0 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 6 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 10 60 55 30 1.8-4.3 484/2.9=12, 3448=9, 2.3/1796=6, 3438/5.3=6 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.7-4.4 HA GLU 99 - QB ALA 402 far 0 85 0 - 7.8-20.8 HA PRO 98 - QB ALA 402 far 0 60 0 - 9.4-22.1 HA ARG 74 - QB ALA 342 far 0 67 0 - 9.8-20.5 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 3.18 A increased from 2.99 A): 1 out of 20 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 5.0-18.1 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 5.3-16.8 HB2 GLU 113 - HA LEU 386 far 0 49 0 - 5.7-20.1 HB3 PRO 126 - HA ARG 403 far 0 93 0 - 5.7-29.1 QG PRO 75 - HA LEU 386 far 0 65 0 - 6.0-19.3 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.2-8.5 QB ARG 123 - HA ARG 403 far 0 78 0 - 6.3-22.0 QB ARG 70 - HA LEU 386 far 0 55 0 - 6.8-17.3 QB GLN 82 - HA LEU 386 far 0 69 0 - 6.9-18.5 QB ARG 123 - HA ARG 103 far 0 78 0 - 7.4-10.9 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 8.1-9.9 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.3-11.7 HB3 PRO 98 - HA ARG 403 far 0 99 0 - 8.4-26.6 QB GLU 76 - HA LEU 386 far 0 68 0 - 8.6-18.9 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.7-14.4 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 8.8-11.2 QB ARG 70 - HA LEU 86 far 0 55 0 - 9.2-11.6 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 9.6-13.2 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 15 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 125 - HA ARG 103 far 2 83 3 - 3.2-12.0 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 4.9-14.1 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 5.3-16.2 HG LEU 122 - HA ARG 103 far 0 85 0 - 5.6-7.4 HB3 GLU 81 - HA LEU 386 far 0 43 0 - 5.6-17.9 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 5.9-9.3 HB3 GLU 113 - HA LEU 386 far 0 69 0 - 7.1-21.3 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 7.4-11.1 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.1-10.0 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.4-11.8 HB3 GLU 125 - HA ARG 403 far 0 83 0 - 8.6-25.4 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 9.0-13.9 HG LEU 122 - HA ARG 403 far 0 85 0 - 9.1-22.2 HG LEU 118 - HA ARG 403 far 0 85 0 - 10.0-23.1 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 1.8-2.7 3552=99, 2.5/3544=65, 3560/3.0=49, 2.5/3545=40...(16) QD ARG 124 - HA ARG 103 far 0 76 0 - 5.5-12.8 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.4-12.7 HA LEU 73 - HA LEU 86 far 0 65 0 - 9.1-12.3 HD2 ARG 70 - HA LEU 386 far 0 57 0 - 9.1-21.5 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 9.4-14.3 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.3-8.0 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 6.5-8.9 HA PRO 98 - HB2 ARG 403 far 0 81 0 - 6.6-23.0 HA LEU 118 - HB2 ARG 403 far 0 97 0 - 8.7-19.6 HA2 GLY 57 - HB2 ARG 103 far 0 68 0 - 9.0-16.4 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 6 assignments used, quality = 0.91: * HG2 ARG 103 + HB2 ARG 103 OK 91 100 100 91 2.2-2.5 2.9=68, 235/3568=26, 3545/3.0=15, ~3544=14...(13) HB2 LEU 122 - HB2 ARG 103 far 16 92 18 - 2.1-5.9 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 3.6-5.6 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 4.5-10.2 HG2 ARG 123 - HB2 ARG 403 far 0 97 0 - 7.1-21.1 HB ILE 100 - HB2 ARG 403 far 0 87 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.4 3.3=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 4.3-11.4 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.1-9.7 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 10 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 4.9-7.6 HB3 PRO 98 - HA VAL 404 far 0 76 0 - 5.5-23.7 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 6.8-8.2 QB ARG 123 - HA VAL 404 far 0 99 0 - 7.4-19.9 QB ARG 123 - HA VAL 104 far 0 99 0 - 7.8-10.0 HB3 GLN 101 - HA VAL 404 far 0 92 0 - 8.0-22.1 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 8.9-18.0 HB VAL 104 - HA VAL 404 far 0 100 0 - 9.3-22.6 HB3 PRO 126 - HA VAL 404 far 0 90 0 - 9.5-28.5 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 2 out of 10 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.0-2.5 2.3=100 QD1 LEU 122 + HA VAL 104 OK 44 100 90 49 1.6-5.1 726/3.0=15, 3994/3572=13, 456/3.0=8, 4007/7.3=6...(10) QD2 LEU 122 - HA VAL 104 far 12 100 13 - 2.7-5.7 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 5.2-7.5 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 6.3-8.0 QQG VAL 104 - HA VAL 404 far 0 100 0 - 8.1-16.1 QD1 ILE 100 - HA VAL 404 far 0 99 0 - 8.4-13.4 QD1 LEU 122 - HA VAL 404 far 0 100 0 - 8.9-17.7 QG2 ILE 100 - HA VAL 404 far 0 63 0 - 9.0-15.2 QD2 LEU 122 - HA VAL 404 far 0 100 0 - 9.3-17.6 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 21 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 94 - HB VAL 404 far 0 98 0 - 4.7-20.7 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 4.7-16.5 HA VAL 104 - HB3 PRO 398 far 0 74 0 - 5.5-23.7 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 5.9-13.2 HA GLU 113 - HB VAL 404 far 0 100 0 - 6.6-17.7 HD3 PRO 58 - HB3 PRO 398 far 0 58 0 - 6.6-22.2 HD2 PRO 97 - HB3 PRO 398 far 0 53 0 - 6.8-20.7 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 6.9-15.4 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.4-12.0 HD2 PRO 126 - HB3 PRO 98 far 0 45 0 - 7.4-18.0 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 7.9-12.2 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.1-8.7 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 8.2-12.6 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 8.5-10.7 HA GLU 113 - HB VAL 104 far 0 100 0 - 8.8-11.8 HD2 PRO 126 - HB3 PRO 398 far 0 45 0 - 9.3-26.3 HA VAL 104 - HB VAL 404 far 0 100 0 - 9.3-22.6 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 9.4-13.6 HD2 PRO 126 - HB VAL 404 far 0 71 0 - 9.5-25.7 HD2 PRO 126 - HB VAL 104 far 0 71 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 2 out of 20 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 + HB VAL 104 OK 21 100 63 34 1.8-5.7 452/3.0=13, 726/728=11, 3994/7.3=6, 4015/7.7=5 QD2 LEU 122 - HB VAL 104 far 12 100 13 - 3.0-6.9 QG2 ILE 100 - HB3 PRO 398 poor 9 39 23 - 1.9-16.8 QD2 LEU 122 - HB3 PRO 398 far 2 73 3 - 3.1-20.2 QD1 ILE 100 - HB3 PRO 398 far 2 71 3 - 3.0-15.6 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 3.6-6.8 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 3.6-19.0 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 4.8-8.9 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 4.9-16.9 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 5.3-7.9 QD1 ILE 100 - HB VAL 404 far 0 99 0 - 6.2-12.5 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 6.5-7.8 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 6.8-8.2 QQG VAL 104 - HB VAL 404 far 0 100 0 - 6.8-15.4 QD1 LEU 122 - HB VAL 404 far 0 100 0 - 6.9-17.2 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 7.6-12.2 QD2 LEU 122 - HB VAL 404 far 0 100 0 - 8.0-17.4 QG2 ILE 100 - HB VAL 404 far 0 63 0 - 8.2-15.0 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 8.3-10.6 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 12 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLU 114 - HA GLN 405 far 2 85 3 - 2.1-23.0 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 3.8-7.2 HB2 LEU 118 - HA GLN 405 far 0 68 0 - 4.0-24.8 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.0-9.7 HB3 PRO 58 - HA GLN 405 far 0 83 0 - 6.9-18.2 QG PRO 126 - HA GLN 405 far 0 65 0 - 7.3-28.5 QB GLU 114 - HA GLN 105 far 0 85 0 - 7.5-11.1 QB GLN 59 - HA GLN 405 far 0 92 0 - 8.8-19.8 HB3 PRO 58 - HA GLN 105 far 0 83 0 - 9.0-14.3 HG2 PRO 109 - HA GLN 405 far 0 97 0 - 9.5-26.9 QB GLN 59 - HA GLN 105 far 0 92 0 - 9.9-16.9 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 7 assignments used, quality = 0.97: * QG GLN 105 + HA GLN 105 OK 97 100 100 97 2.0-2.9 3.3=89, 3605/3.0=40, ~1216=25, 2.3/517=23...(6) HG2 GLU 114 - HA GLN 405 far 0 97 0 - 5.0-26.0 HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.2-8.4 HB2 PRO 58 - HA GLN 405 far 0 99 0 - 7.1-18.1 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 7.9-11.1 QG GLN 105 - HA GLN 405 far 0 100 0 - 8.8-27.3 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 9.2-13.7 Violated in 1 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 11 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 55 78 100 70 3.4-3.7 4.5=31, 5.2/1216=20, 3606/2.1=16, 5.9/3600=14...(7) QA GLY 121 - QB GLN 405 poor 20 100 20 - 1.7-21.9 QA GLY 127 - QB GLN 405 far 0 99 0 - 4.0-24.7 QA GLY 127 - QB GLN 105 far 0 99 0 - 7.3-18.6 HB3 SER 111 - QB GLN 405 far 0 83 0 - 7.8-25.5 QA GLY 106 - QB GLN 405 far 0 78 0 - 9.3-26.2 HA PRO 112 - QB GLN 105 far 0 99 0 - 9.4-12.4 HA PRO 112 - QB GLN 405 far 0 99 0 - 9.6-21.0 HA GLN 59 - QB GLN 405 far 0 87 0 - 9.6-20.1 HA GLN 91 - QB GLN 105 far 0 100 0 - 9.8-15.3 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 9 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 4.7-7.4 HG2 GLU 114 - QB GLN 405 far 0 97 0 - 5.6-25.1 HB2 PRO 58 - QB GLN 405 far 0 99 0 - 6.4-17.4 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 7.4-9.9 QG GLN 105 - QB GLN 405 far 0 100 0 - 8.7-25.4 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 9.0-13.5 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 9.4-12.1 HB2 PRO 98 - QB GLN 405 far 0 100 0 - 10.0-25.8 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 19 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 - HA ALA 61 far 6 84 8 - 3.1-5.4 QB GLN 107 - HA ARG 108 far 0 61 0 - 3.8-4.8 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 5.3-27.5 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.4-7.7 QB GLN 107 - HA ARG 408 far 0 61 0 - 6.8-27.1 QG GLU 125 - HA GLN 107 far 0 100 0 - 6.9-17.4 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.0-9.1 HB VAL 88 - HA ALA 61 far 0 67 0 - 7.1-11.6 HB2 GLN 64 - HA ALA 361 far 0 84 0 - 7.5-14.7 HB VAL 119 - HA ALA 61 far 0 54 0 - 8.3-13.0 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 8.6-22.9 HB VAL 88 - HA ALA 361 far 0 67 0 - 8.6-14.1 HG2 PRO 97 - HA GLN 407 far 0 92 0 - 8.8-21.0 HB VAL 119 - HA GLN 107 far 0 60 0 - 8.9-11.3 HB2 LEU 87 - HA ALA 361 far 0 57 0 - 9.3-19.2 HB VAL 119 - HA ARG 108 far 0 30 0 - 9.4-13.4 HG2 PRO 97 - HA ALA 61 far 0 85 0 - 9.5-14.6 HB2 LEU 87 - HA ALA 61 far 0 57 0 - 10.0-14.4 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 9 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.6 3.4=100 HG3 GLN 59 - HA ALA 361 far 2 91 3 - 4.0-16.3 HG2 GLU 113 - HA ALA 361 far 1 59 3 - 4.1-16.6 QG GLN 107 - HA ARG 108 far 0 61 0 - 5.4-6.4 QG GLN 107 - HA ARG 408 far 0 61 0 - 5.9-26.6 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 6.5-8.8 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 6.9-13.6 QG GLN 107 - HA GLN 407 far 0 100 0 - 8.4-25.5 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 8.5-23.0 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 1 out of 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 far 7 96 8 - 3.8-4.8 HA LEU 122 - QB GLN 107 far 0 89 0 - 6.1-9.8 HA ARG 108 - QB GLN 407 far 0 96 0 - 6.8-27.1 HA LEU 122 - QB GLN 407 far 0 89 0 - 7.1-20.6 HA ARG 123 - QB GLN 107 far 0 100 0 - 7.4-11.9 HB2 SER 111 - QB GLN 107 far 0 87 0 - 8.5-10.2 HB2 SER 111 - QB GLN 407 far 0 87 0 - 9.3-23.0 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 QG GLN 107 - QB GLN 407 far 0 100 0 - 6.9-20.8 HG2 GLU 113 - QB GLN 407 far 0 65 0 - 8.7-19.2 HG3 GLN 59 - QB GLN 407 far 0 97 0 - 8.8-19.9 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 93 - HA PRO 109 far 0 99 0 - 4.7-11.2 HG LEU 93 - HA PRO 409 far 0 99 0 - 5.2-25.2 HB VAL 104 - HA PRO 109 far 0 71 0 - 5.7-10.0 HB2 GLU 113 - HA PRO 409 far 0 68 0 - 6.5-22.4 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.6-10.1 HB3 PRO 98 - HA PRO 409 far 0 100 0 - 7.9-25.4 HB3 GLU 60 - HA PRO 409 far 0 93 0 - 8.5-23.1 HB2 PRO 109 - HA PRO 409 far 0 100 0 - 9.6-25.4 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 4.16 A increased from 3.70 A): 2 out of 15 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 114 + HA PRO 109 OK 90 99 93 99 2.5-4.8 3856=77, 2.5/3867=57, 2.5/3862=54, 3857/553=44...(8) HB2 LEU 118 - HA PRO 109 far 2 92 3 - 4.7-7.4 QB GLU 114 - HA PRO 409 far 0 99 0 - 5.3-22.3 HG3 PRO 98 - HA PRO 409 far 0 100 0 - 5.4-26.2 QB GLN 105 - HA PRO 409 far 0 97 0 - 5.6-25.9 HG3 PRO 97 - HA PRO 409 far 0 99 0 - 7.2-21.0 HG2 PRO 109 - HA PRO 409 far 0 100 0 - 7.5-25.2 QB GLN 59 - HA PRO 109 far 0 100 0 - 7.8-15.7 QB GLN 105 - HA PRO 109 far 0 97 0 - 8.0-10.5 HB2 LEU 118 - HA PRO 409 far 0 92 0 - 9.0-25.1 HB2 GLU 60 - HA PRO 409 far 0 83 0 - 9.0-21.9 QB GLN 59 - HA PRO 409 far 0 100 0 - 9.3-16.8 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.6-11.4 QB GLU 85 - HA PRO 109 far 0 89 0 - 10.0-13.3 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 - 8.6-27.3 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 HA PRO 109 - HB2 PRO 409 far 0 100 0 - 9.6-25.4 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 3.01 A increased from 2.54 A): 1 out of 19 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 poor 20 99 20 - 1.9-4.5 HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.2-5.7 HG3 PRO 97 - HB2 PRO 409 far 0 99 0 - 5.8-19.0 QB GLU 114 - HB2 PRO 409 far 0 99 0 - 6.0-20.6 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 6.3-13.9 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 6.4-20.5 QB GLN 105 - HB3 PRO 426 far 0 93 0 - 6.4-28.6 HG3 PRO 98 - HB2 PRO 409 far 0 100 0 - 6.5-24.4 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 6.5-23.9 HG2 PRO 109 - HB2 PRO 409 far 0 100 0 - 6.7-23.4 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 7.1-10.2 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 7.4-15.8 HB2 GLU 60 - HB2 PRO 409 far 0 83 0 - 7.7-20.3 QB GLN 105 - HB3 PRO 126 far 0 93 0 - 8.0-20.0 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.2-10.1 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 9.1-17.6 HB2 LEU 118 - HB2 PRO 409 far 0 92 0 - 9.7-23.1 HG3 PRO 98 - HB3 PRO 426 far 0 97 0 - 9.8-27.7 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 109 - HB2 PRO 409 far 0 100 0 - 7.9-25.5 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 8 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HA3 GLY 410 far 0 81 0 - 4.5-19.8 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.2-6.9 HD3 PRO 112 - HA3 GLY 410 far 0 95 0 - 7.6-21.3 HA2 GLY 110 - HA3 GLY 410 far 0 100 0 - 7.9-27.9 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 8.9-11.7 HA ARG 48 - HA3 GLY 110 far 0 92 0 - 8.9-21.4 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 4.9-5.8 HB2 SER 111 - HA2 GLY 410 far 0 60 0 - 5.9-24.0 HA3 GLY 110 - HA2 GLY 410 far 0 100 0 - 7.9-27.9 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 19 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLN 59 - HA PRO 412 far 7 96 8 - 3.9-12.9 HB2 GLU 60 - HA PRO 412 far 0 63 0 - 4.3-16.6 QB GLU 114 - HA PRO 112 far 0 90 0 - 4.7-5.8 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 5.1-10.9 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.2-7.3 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.6-9.8 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 5.7-8.8 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.8-9.6 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 6.7-11.1 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.3-11.0 QB GLU 114 - HA PRO 412 far 0 90 0 - 7.7-15.6 HG2 PRO 109 - HA PRO 412 far 0 99 0 - 7.8-18.6 QB GLU 85 - HA PRO 412 far 0 71 0 - 8.4-16.6 QB GLN 105 - HA PRO 112 far 0 100 0 - 9.4-12.4 QB GLN 105 - HA PRO 412 far 0 100 0 - 9.6-21.0 QB GLU 67 - HA PRO 412 far 0 73 0 - 9.7-16.7 HG3 PRO 97 - HA PRO 412 far 0 100 0 - 9.9-17.7 QB GLU 67 - HA PRO 112 far 0 73 0 - 9.9-13.9 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 - 6.0-12.6 HB3 CYS 69 - HA PRO 112 far 0 63 0 - 10.0-13.1 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 14 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 91 - HB2 PRO 412 far 10 97 10 - 2.2-16.6 HA PHE 92 - HB2 PRO 412 far 9 95 10 - 1.8-12.0 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 4.6-7.5 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 4.6-10.8 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 4.9-7.3 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 5.1-10.9 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.4-7.1 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 6.5-10.1 HA GLN 71 - HB3 PRO 338 far 0 87 0 - 8.3-26.3 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.1-12.5 HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 9.2-15.6 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 9.6-13.1 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.4-10.9 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 8.7-11.9 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 17 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 GLU 60 - HA GLU 413 far 5 96 5 - 1.6-15.2 HG LEU 93 - HA GLU 413 lone 1 83 28 6 1.6-19.0 2.1/3845=5 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 5.8-14.5 HB2 PRO 109 - HA GLU 413 far 0 68 0 - 6.1-18.0 HG LEU 93 - HA GLU 113 far 0 83 0 - 6.3-12.8 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.4-8.9 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 6.9-14.5 HB3 PRO 97 - HA GLU 413 far 0 87 0 - 7.2-21.3 HB2 GLU 113 - HA GLU 413 far 0 100 0 - 7.3-16.1 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.5-8.4 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 8.4-13.8 QB GLN 82 - HA ARG 66 far 0 44 0 - 8.5-12.7 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 8.6-15.5 QB GLU 76 - HA ARG 66 far 0 32 0 - 9.1-13.5 HG LEU 68 - HA ARG 366 far 0 37 0 - 9.2-16.1 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.60 A increased from 3.39 A): 1 out of 11 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.1-3.5 1431=100, 1.8/1429=70, 1267/2.9=48, 495/3.0=41...(16) HG3 GLU 67 - HA ARG 66 far 0 26 0 - 5.2-7.1 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 5.4-14.5 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 6.1-13.2 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.2-10.0 HB2 MET 83 - HA ARG 66 far 0 57 0 - 7.0-10.2 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 7.6-11.2 HB2 MET 83 - HA ARG 366 far 0 57 0 - 7.9-14.5 HG3 GLU 67 - HA ARG 366 far 0 26 0 - 8.1-14.1 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 8.3-15.1 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 8.6-15.0 Violated in 1 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 16 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.0-3.0 1429=100, 1.8/1431=77, 1266/2.9=50, ~1267=32...(16) HG3 GLN 59 - HA GLU 113 poor 13 90 38 40 3.5-9.9 2205/3842=27, 2207/3837=12, 3.5/866=6 QB GLU 90 - HA ARG 366 far 6 56 10 - 4.0-15.0 HG3 GLN 64 - HA GLU 413 far 4 89 5 - 3.9-15.7 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 4.9-12.8 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 5.9-13.8 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 6.0-12.3 QB GLU 90 - HA GLU 413 far 0 99 0 - 6.0-18.3 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.7-9.3 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 6.8-14.0 QB GLU 90 - HA ARG 66 far 0 56 0 - 7.2-9.1 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.0-9.5 QG GLN 82 - HA ARG 66 far 0 41 0 - 8.8-13.1 HG3 GLN 64 - HA ARG 366 far 0 46 0 - 8.8-14.7 QG GLN 107 - HA GLU 413 far 0 65 0 - 9.1-18.6 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 29 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.8-3.0 3.0=100 HA3 GLY 94 - HB2 GLU 413 far 2 97 3 - 3.5-22.7 HD2 PRO 126 - QB GLU 99 far 1 36 3 - 2.6-12.4 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 4.1-15.9 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 4.5-22.2 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.4-6.5 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-6.5 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 5.8-14.5 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.8-7.1 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 6.5-11.1 HA GLU 113 - HB2 GLU 413 far 0 100 0 - 7.3-16.1 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 7.3-13.1 HD2 PRO 97 - HB2 GLU 413 far 0 83 0 - 7.6-20.7 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 7.7-9.8 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 7.8-15.9 HA VAL 104 - HB2 GLU 413 far 0 100 0 - 7.8-21.7 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 8.1-16.8 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 8.4-13.8 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 8.6-15.5 HA VAL 104 - QB GLU 399 far 0 59 0 - 8.6-17.9 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 8.9-16.8 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.0-10.7 HD2 PRO 97 - QB GLU 399 far 0 42 0 - 9.1-15.4 HA2 GLY 110 - HB2 GLU 81 far 0 47 0 - 9.7-18.5 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 9.7-13.6 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 9.7-17.3 HD3 PRO 58 - HB2 GLU 413 far 0 89 0 - 9.8-15.8 HD3 PRO 58 - HB2 GLU 113 far 0 89 0 - 9.9-15.2 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 16 assignments used, quality = 0.98: * HG3 GLU 113 + HB2 GLU 113 OK 96 100 100 96 2.2-3.0 3.0=86, 1431/3.0=34, 3820/3829=21, ~1429=18...(6) HG3 GLU 81 + HB2 GLU 81 OK 63 66 100 95 2.3-3.0 2.9=92, 2913/4.0=20, 2914/4.6=17 HG3 GLU 67 - HB2 GLU 381 far 1 31 3 - 3.0-20.6 HG3 GLU 67 - HB2 GLU 81 far 0 31 0 - 5.9-19.9 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 6.2-16.7 HB2 MET 83 - HB2 GLU 381 far 0 66 0 - 6.5-16.4 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 6.9-9.3 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 8.0-21.1 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 8.1-15.8 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 8.7-13.8 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 8.7-12.9 HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 9.0-19.8 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 9.3-14.9 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 9.4-17.6 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 9.5-13.7 HG3 GLU 67 - HB2 GLU 413 far 0 57 0 - 9.8-21.2 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 19 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 90 - HB2 GLU 413 far 0 99 0 - 3.9-19.2 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 3.9-18.8 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 4.1-18.1 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.6-7.4 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 5.0-12.7 HG3 GLN 71 - HB2 GLU 381 far 0 55 0 - 5.1-21.8 QB GLU 90 - HB2 GLU 381 far 0 65 0 - 6.2-19.0 QG GLN 107 - QB GLU 399 far 0 31 0 - 6.2-17.7 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.8-17.0 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.3-16.0 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 7.3-15.1 HG3 GLN 64 - HB2 GLU 113 far 0 89 0 - 7.8-16.6 QG GLN 107 - HB2 GLU 413 far 0 65 0 - 8.6-20.9 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 8.9-13.9 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 8.9-19.5 HG3 GLN 71 - HB2 GLU 81 far 0 55 0 - 9.2-18.5 QB GLU 90 - HB2 GLU 113 far 0 99 0 - 9.2-13.1 HG3 GLN 59 - QB GLU 399 far 0 48 0 - 9.4-21.2 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.43 A increased from 3.23 A): 1 out of 22 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.6-3.5 1446=96, 3865/3.6=34, ~1276=31, ~3869=30...(9) QG GLU 54 - HA TYR 52 far 2 67 3 - 3.9-7.3 HG2 PRO 97 - HA GLU 414 far 0 93 0 - 4.9-20.6 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 5.5-14.9 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 5.8-10.4 QB GLN 107 - HA GLU 414 far 0 60 0 - 6.3-21.2 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.4-10.6 QB GLN 107 - HA GLU 114 far 0 60 0 - 6.4-7.9 HG3 GLU 114 - HA GLU 414 far 0 100 0 - 6.5-21.1 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.0-10.6 QG GLU 54 - HA TYR 352 far 0 67 0 - 7.1-15.4 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 7.3-11.6 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.5-9.3 HB VAL 119 - HA GLU 414 far 0 100 0 - 7.8-16.7 HB VAL 119 - HA TYR 52 far 0 69 0 - 7.9-11.6 HB2 LEU 89 - HA GLU 414 far 0 100 0 - 8.0-21.1 HB2 GLN 64 - HA TYR 352 far 0 60 0 - 8.2-16.8 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 8.7-12.9 HB VAL 119 - HA TYR 352 far 0 69 0 - 9.1-15.7 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 9.2-11.7 HB2 GLN 64 - HA GLU 414 far 0 95 0 - 9.3-20.9 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 9.5-15.9 Violated in 1 structures by 0.00 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 33 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 QB GLN 59 - HA GLU 114 far 7 100 8 - 3.4-12.3 HB2 GLU 60 - HA TYR 352 far 6 61 10 - 2.4-15.9 HG2 PRO 109 - HA GLU 414 far 5 99 5 - 2.3-20.8 QB GLN 59 - HA TYR 352 lone 0 68 33 1 1.5-15.6 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 3.9-7.6 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 4.3-7.4 QB GLN 105 - HA GLU 414 far 0 85 0 - 4.4-22.1 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 4.6-7.9 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 4.7-17.1 HG3 PRO 97 - HA GLU 414 far 0 93 0 - 5.0-20.5 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 5.7-11.6 QB GLU 114 - HA GLU 414 far 0 100 0 - 5.8-19.3 HG3 PRO 98 - HA GLU 414 far 0 96 0 - 6.3-27.2 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.4-8.3 QB GLN 59 - HA GLU 414 far 0 100 0 - 6.5-12.3 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.0-8.2 QB GLN 59 - HA TYR 52 far 0 68 0 - 7.0-9.7 QG GLU 90 - HA GLU 414 far 0 68 0 - 7.8-22.1 HB3 GLN 64 - HA TYR 352 far 0 38 0 - 8.2-18.2 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 8.6-17.6 HB2 LEU 118 - HA GLU 414 far 0 99 0 - 8.7-21.3 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 8.9-15.2 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 9.0-15.7 HB2 GLU 60 - HA GLU 114 far 0 96 0 - 9.3-16.5 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 9.3-13.7 QB GLU 85 - HA GLU 114 far 0 98 0 - 9.4-12.6 QG GLU 90 - HA TYR 352 far 0 39 0 - 9.4-20.4 QB GLU 114 - HA TYR 352 far 0 69 0 - 9.5-19.4 QB GLU 85 - HA GLU 414 far 0 98 0 - 9.5-21.0 HG3 PRO 98 - HA TYR 52 far 0 61 0 - 9.7-15.0 HG3 PRO 98 - HA TYR 352 far 0 61 0 - 9.7-22.2 HB3 GLN 64 - HA GLU 414 far 0 65 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 4.17 A increased from 3.34 A): 1 out of 15 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.7-4.2 4.0=100 QG GLN 105 - HA GLU 414 far 17 97 18 - 2.7-21.8 HG2 GLU 60 - HA TYR 52 poor 14 56 25 - 3.7-7.6 HG2 GLN 101 - HA GLU 414 far 11 90 13 - 3.1-22.7 HG2 GLU 60 - HA TYR 352 far 3 56 5 - 2.0-16.5 HB2 PRO 58 - HA TYR 52 far 2 68 3 - 4.3-8.8 HG2 GLU 114 - HA GLU 414 far 0 100 0 - 5.1-22.2 HG2 GLU 60 - HA GLU 414 far 0 90 0 - 5.2-18.6 HB2 PRO 98 - HA GLU 414 far 0 98 0 - 6.1-27.0 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 6.6-11.9 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 7.4-11.1 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 7.4-11.0 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 8.6-14.1 HG2 GLN 101 - HA TYR 352 far 0 56 0 - 8.9-16.3 HB2 PRO 98 - HA TYR 352 far 0 65 0 - 10.0-21.8 Violated in 0 structures by 0.00 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 HA LEU 96 - QB GLU 414 far 0 81 0 - 5.4-17.3 HA GLU 114 - QB GLU 414 far 0 100 0 - 5.8-19.3 HA ALA 63 - QB GLU 114 far 0 93 0 - 6.9-14.2 HA GLU 85 - QB GLU 114 far 0 93 0 - 8.4-11.3 HA ALA 63 - QB GLU 414 far 0 93 0 - 9.0-16.5 HA TYR 52 - QB GLU 414 far 0 93 0 - 9.5-19.4 HD2 PRO 58 - QB GLU 414 far 0 100 0 - 9.8-14.7 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 13 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.4-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 4.6-7.3 QB GLN 107 - QB GLU 414 far 0 60 0 - 6.0-20.3 HG2 PRO 97 - QB GLU 414 far 0 93 0 - 6.4-19.1 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.5-9.2 HB VAL 119 - QB GLU 114 far 0 100 0 - 6.7-11.0 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 7.3-19.3 HG3 GLU 114 - QB GLU 414 far 0 100 0 - 7.4-20.3 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 8.2-12.1 HB2 GLN 64 - QB GLU 414 far 0 95 0 - 8.5-18.9 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 9.0-13.3 HB VAL 119 - QB GLU 414 far 0 100 0 - 9.2-16.0 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 9.7-13.2 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 2.1-2.2 2.5=100 QG GLN 105 - QB GLU 414 far 12 97 13 - 1.9-20.8 HG2 GLN 101 - QB GLU 414 far 0 90 0 - 4.6-20.2 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 5.9-18.2 HB2 PRO 98 - QB GLU 414 far 0 98 0 - 5.9-24.6 HG2 GLU 114 - QB GLU 414 far 0 100 0 - 6.0-21.2 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 7.8-11.4 QG GLN 105 - QB GLU 114 far 0 97 0 - 8.9-11.9 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 9.2-13.2 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 9.6-13.1 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 10 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 10 95 10 - 3.7-3.9 QB ALA 115 - HA ALA 416 far 0 95 0 - 3.7-11.0 HG LEU 62 - HA ALA 116 far 0 88 0 - 4.3-8.8 QB ALA 115 - HA ALA 415 far 0 100 0 - 4.8-14.9 HG LEU 62 - HA ALA 115 far 0 96 0 - 6.6-11.3 HG LEU 62 - HA ALA 416 far 0 88 0 - 7.0-10.6 QB ALA 55 - HA ALA 416 far 0 56 0 - 8.8-15.8 HG LEU 62 - HA ALA 415 far 0 96 0 - 9.1-13.5 QB ALA 55 - HA ALA 415 far 0 63 0 - 9.3-19.8 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 1 out of 11 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.7-3.9 HA ALA 116 - QB ALA 415 far 0 96 0 - 3.7-11.0 HA LEU 89 - QB ALA 115 far 0 100 0 - 4.4-6.3 HA GLN 59 - QB ALA 415 far 0 85 0 - 4.5-11.2 HA ALA 115 - QB ALA 415 far 0 100 0 - 4.8-14.9 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.1-8.4 HA LEU 89 - QB ALA 415 far 0 100 0 - 6.8-14.1 QA GLY 106 - QB ALA 115 far 0 92 0 - 7.2-8.6 QA GLY 106 - QB ALA 415 far 0 92 0 - 9.4-19.7 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 416 far 3 100 3 - 3.6-7.3 QB ALA 116 - HA ALA 415 far 0 95 0 - 4.2-10.9 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 10 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 416 far 0 100 0 - 3.6-7.3 HA LEU 89 - QB ALA 416 far 0 97 0 - 4.1-12.0 HA ALA 115 - QB ALA 416 far 0 96 0 - 4.2-10.9 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.7-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.0-7.8 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 6.8-17.0 QA GLY 106 - QB ALA 416 far 0 65 0 - 8.2-17.0 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.3-11.4 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.8-12.4 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 11 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA ALA 417 far 8 78 10 - 2.3-19.1 QB ALA 63 - HA ALA 117 far 0 65 0 - 6.2-13.0 QG ARG 108 - HA ALA 417 far 0 99 0 - 6.4-23.2 QB ALA 117 - HA GLU 353 far 0 99 0 - 6.6-18.8 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.7-10.7 QB ALA 117 - HA ALA 417 far 0 100 0 - 7.1-13.2 QB ALA 63 - HA GLU 353 far 0 62 0 - 8.1-18.3 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 8.3-17.2 QB ALA 63 - HA ALA 417 far 0 65 0 - 8.6-14.0 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 1 out of 15 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 - QB ALA 63 poor 19 49 88 44 1.7-4.0 389/2.9=22, 2225=16, 3.0/863=6, 2247/3.6=6 HA THR 56 - QB ALA 417 far 5 96 5 - 1.8-15.2 HA GLU 60 - QB ALA 417 far 0 87 0 - 5.3-13.5 HA GLU 60 - QB ALA 117 far 0 87 0 - 5.5-12.8 HA ALA 117 - QB ALA 63 far 0 64 0 - 6.2-13.0 HA GLU 60 - QB ALA 363 far 0 49 0 - 6.3-10.1 HA GLU 67 - QB ALA 63 far 0 31 0 - 6.5-8.5 HA GLU 53 - QB ALA 417 far 0 99 0 - 6.6-18.8 HA THR 56 - QB ALA 63 far 0 57 0 - 6.8-9.3 HA ALA 117 - QB ALA 417 far 0 100 0 - 7.1-13.2 HA GLU 67 - QB ALA 363 far 0 31 0 - 7.5-14.0 HA THR 56 - QB ALA 117 far 0 96 0 - 7.5-15.5 HA GLU 53 - QB ALA 363 far 0 61 0 - 8.1-18.3 HA ALA 117 - QB ALA 363 far 0 64 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 PRO 98 - HA LEU 418 far 8 85 10 - 2.8-25.9 HG3 PRO 97 - HA LEU 418 far 2 81 3 - 3.8-19.2 QB GLN 105 - HA LEU 418 lone 0 68 30 0 2.7-21.9 QB GLN 59 - HA LEU 118 far 0 97 0 - 5.5-13.5 QB GLU 114 - HA LEU 118 far 0 99 0 - 5.8-7.9 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 5.8-9.7 HG2 PRO 109 - HA LEU 418 far 0 92 0 - 6.8-21.3 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 8.3-19.1 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 8.4-20.1 QB GLN 59 - HA LEU 418 far 0 97 0 - 8.5-14.5 QB GLN 105 - HA LEU 118 far 0 68 0 - 8.7-10.7 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 4 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 102 - HA LEU 418 far 10 83 13 - 3.1-20.3 HB3 LEU 118 - HA LEU 418 far 0 100 0 - 7.4-18.8 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.89 A increased from 3.46 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.5-3.7 888=96, 2.1/887=93, 3912/3.0=63, ~3916=36...(10) HG LEU 122 + HA LEU 118 OK 52 100 58 90 3.5-5.1 4004=56, 4017/3.0=41, 1318/619=39, 4002/5.3=30 HB3 GLN 101 - HA LEU 418 far 14 90 15 - 3.0-21.5 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.3-8.5 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 7.8-21.9 HG LEU 118 - HA LEU 418 far 0 100 0 - 7.8-18.8 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.9-13.0 HB3 ARG 103 - HA LEU 418 far 0 87 0 - 8.6-20.7 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 9.4-11.9 HB3 GLU 113 - HA LEU 418 far 0 90 0 - 9.7-20.3 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 8 assignments used, quality = 0.52: QD2 LEU 118 + HA LEU 118 OK 52 89 60 98 2.5-4.0 887=89, 2.1/888=39, 3916/3.0=35, ~3921=19...(9) ! QD1 LEU 118 - HA LEU 118 far 18 100 18 - 3.0-4.1 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 4.0-19.2 QD1 LEU 118 - HA LEU 418 far 0 100 0 - 5.3-16.9 HB3 LEU 96 - HA LEU 418 far 0 96 0 - 5.5-18.8 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 7.1-10.7 QD2 LEU 118 - HA LEU 418 far 0 89 0 - 7.8-17.4 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 8.3-11.3 Violated in 14 structures by 0.70 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 10 assignments used, quality = 0.60: * QD2 LEU 118 + HA LEU 118 OK 60 100 60 100 2.5-4.0 887=100, 2.1/888=39, 3916/3.0=39, ~3921=19...(9) QD1 LEU 118 - HA LEU 118 far 16 89 18 - 3.0-4.1 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 4.0-19.2 QD1 LEU 118 - HA LEU 418 far 0 89 0 - 5.3-16.9 QG2 ILE 100 - HA LEU 418 far 0 92 0 - 5.4-14.5 HB3 LEU 96 - HA LEU 418 far 0 100 0 - 5.5-18.8 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 6.4-8.4 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 7.1-10.7 QD2 LEU 118 - HA LEU 418 far 0 100 0 - 7.8-17.4 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 8.3-11.3 Violated in 14 structures by 0.70 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.0-10.0 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 7.3-18.0 HA LEU 118 - HB2 LEU 418 far 0 100 0 - 8.4-20.1 HA2 GLY 57 - HB2 LEU 118 far 0 90 0 - 8.9-16.1 HA ARG 103 - HB2 LEU 418 far 0 97 0 - 9.0-23.8 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 4 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 418 far 0 83 0 - 4.8-19.3 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 7.9-11.2 HB3 LEU 118 - HB2 LEU 418 far 0 100 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 - HB2 LEU 118 far 13 100 13 - 4.3-5.9 HB3 GLN 101 - HB2 LEU 418 far 9 90 10 - 2.4-20.5 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 4.9-8.3 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 7.0-23.2 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 8.2-11.7 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 8.3-12.3 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.3-15.0 HB3 GLU 113 - HB2 LEU 418 far 0 90 0 - 8.9-21.0 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 9.5-12.4 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.6-13.2 HG LEU 118 - HB2 LEU 418 far 0 100 0 - 9.8-20.1 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.2 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 2 100 3 - 3.7-20.4 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 5.5-9.3 HB3 LEU 96 - HB2 LEU 418 far 0 96 0 - 5.8-17.7 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 7.0-11.6 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 7.1-18.1 QD2 LEU 118 - HB2 LEU 418 far 0 89 0 - 7.7-18.5 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 10 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.1 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 2 83 3 - 3.7-20.4 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 5.5-9.3 HB3 LEU 96 - HB2 LEU 418 far 0 100 0 - 5.8-17.7 QG2 ILE 100 - HB2 LEU 418 far 0 92 0 - 6.5-13.8 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 6.8-9.4 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 7.0-11.6 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 7.1-18.1 QD2 LEU 118 - HB2 LEU 418 far 0 100 0 - 7.7-18.5 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 12 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 5.9-8.2 HA2 GLY 57 - HB3 LEU 418 far 0 90 0 - 7.2-18.4 HA LEU 118 - HB3 LEU 418 far 0 100 0 - 7.4-18.8 HA2 GLY 57 - HB3 LEU 118 far 0 90 0 - 8.5-15.7 HA ARG 103 - HB3 LEU 418 far 0 97 0 - 9.9-23.3 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 24 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 far 2 26 8 - 3.5-6.0 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 4.0-22.9 HG3 PRO 98 - HB3 LEU 418 far 0 85 0 - 4.3-24.8 HG3 PRO 97 - HB3 LEU 418 far 0 81 0 - 4.7-18.0 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 4.7-7.9 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 5.3-8.1 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 6.2-8.6 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 6.4-14.0 HG2 PRO 109 - HB3 LEU 418 far 0 92 0 - 7.4-22.3 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 7.9-15.4 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 8.5-19.6 HB2 GLU 60 - HB3 LEU 418 far 0 100 0 - 8.7-19.8 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 9.6-13.5 HB2 LEU 118 - HB3 LEU 418 far 0 100 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 17 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 32 100 40 79 3.1-5.1 4004/3.0=45, 4017=37, 4002/6.0=25, 1318/3909=13 HB3 GLN 101 - HB3 LEU 418 far 5 90 5 - 3.6-19.6 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 4.6-6.7 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.7-13.8 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 8.0-12.1 HB3 GLU 113 - HB3 LEU 418 far 0 90 0 - 8.1-19.9 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 8.2-22.3 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.7-12.1 HG LEU 118 - HB3 LEU 418 far 0 100 0 - 9.1-18.9 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.6 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.2-3.2 3.1=100 QG1 VAL 77 -?HB3 LEU 73 far 1 26 5 - 3.0-7.4 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 4.6-19.6 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 5.5-8.6 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 6.0-10.5 QD1 LEU 118 - HB3 LEU 418 far 0 100 0 - 6.8-17.2 HB3 LEU 96 - HB3 LEU 418 far 0 96 0 - 7.1-17.3 QD2 LEU 118 - HB3 LEU 418 far 0 89 0 - 7.2-17.4 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 18 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.6 3.1=100 QD2 LEU 86 -?HB3 LEU 73 poor 15 32 48 - 2.5-6.9 QG1 VAL 77 -?HB3 LEU 73 far 2 49 5 - 3.0-7.4 QG2 VAL 77 -?HB3 LEU 73 far 2 26 8 - 3.3-6.4 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 4.6-19.6 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 5.5-8.6 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 5.5-8.6 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 6.0-10.5 QD1 LEU 118 - HB3 LEU 418 far 0 89 0 - 6.8-17.2 HB3 LEU 96 - HB3 LEU 418 far 0 100 0 - 7.1-17.3 QG2 ILE 100 - HB3 LEU 418 far 0 92 0 - 7.2-13.7 QD2 LEU 118 - HB3 LEU 418 far 0 100 0 - 7.2-17.4 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 11 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-2.8 3.0=100 QB GLN 107 - HA VAL 119 far 9 60 15 - 4.3-7.0 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 4.6-8.9 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 5.5-13.6 QG GLU 54 - HA VAL 119 far 0 99 0 - 5.5-10.6 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 5.6-7.5 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 6.7-10.6 QG GLU 54 - HA VAL 419 far 0 99 0 - 7.7-15.7 HG2 PRO 97 - HA VAL 419 far 0 93 0 - 7.8-15.4 HB VAL 119 - HA VAL 419 far 0 100 0 - 8.8-13.2 QB GLN 107 - HA VAL 419 far 0 60 0 - 9.1-18.1 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.0-3.1 3.2=100 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.0-3.2 3.2=100 QG2 VAL 119 - HA VAL 419 far 0 100 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-2.8 3.0=100 HA VAL 119 - HB VAL 419 far 0 100 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 5.9-9.6 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 6.0-13.7 HB2 ASP 120 - HA ASP 420 far 0 100 0 - 6.4-14.2 QB TYR 52 - HA ASP 120 far 0 83 0 - 6.8-10.0 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 2.3-3.0 3.0=100 HB3 ASP 120 - HA ASP 420 far 0 100 0 - 6.0-15.1 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 120 - HB2 ASP 420 far 0 100 0 - 6.4-14.2 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 HB3 ASP 120 - HB2 ASP 420 far 0 100 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 120 - HB3 ASP 420 far 0 100 0 - 6.0-15.1 HA GLU 125 - HB3 ASP 420 far 0 68 0 - 9.2-26.8 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 5.8-15.6 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 8.0-10.8 HB2 ASP 120 - HB3 ASP 420 far 0 100 0 - 8.0-12.9 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 6 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 3.9-7.7 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.1-6.7 HG LEU 96 - HA LEU 122 far 0 68 0 - 8.2-13.0 HG2 ARG 103 - HA LEU 422 far 0 92 0 - 9.7-22.2 HG LEU 96 - HA LEU 422 far 0 68 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.7 3.7=100 HB3 ARG 103 - HA LEU 122 far 4 87 5 - 4.2-7.2 HB3 GLU 125 - HA LEU 122 lone 4 100 28 15 2.7-9.0 1337/6.9=14 HB3 GLN 101 - HA LEU 422 far 0 90 0 - 6.6-23.7 HG LEU 118 - HA LEU 122 far 0 100 0 - 7.4-9.9 HB3 ARG 103 - HA LEU 422 far 0 87 0 - 8.8-22.0 HB3 GLN 101 - HA LEU 122 far 0 90 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 8 assignments used, quality = 0.36: QD2 LEU 122 + HA LEU 122 OK 36 100 38 96 1.8-3.7 934=45, 3991/2.9=27, 3992/3.6=21, 569/3.0=20...(19) ! QD1 LEU 122 - HA LEU 122 far 3 100 3 - 3.3-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.2-7.4 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.8-8.6 QQG VAL 104 - HA LEU 422 far 0 100 0 - 5.9-16.2 QD1 ILE 100 - HA LEU 422 far 0 97 0 - 8.2-14.1 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 8.2-16.7 QD2 LEU 122 - HA LEU 422 far 0 100 0 - 9.1-16.2 Violated in 12 structures by 0.45 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 8 assignments used, quality = 0.36: * QD2 LEU 122 + HA LEU 122 OK 36 100 38 96 1.8-3.7 934=45, 3991/2.9=27, 3992/3.6=21, 570/3.0=20...(19) QD1 LEU 122 - HA LEU 122 far 2 100 3 - 3.3-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.2-7.4 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.8-8.6 QQG VAL 104 - HA LEU 422 far 0 100 0 - 5.9-16.2 QD1 ILE 100 - HA LEU 422 far 0 96 0 - 8.2-14.1 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 8.2-16.7 QD2 LEU 122 - HA LEU 422 far 0 100 0 - 9.1-16.2 Violated in 12 structures by 0.45 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 poor 19 90 23 96 4.0-5.9 3.0/1884=42, 934/3.1=38, ~1881=28, 6.2=21...(17) HA GLN 107 - HB2 LEU 122 far 0 89 0 - 5.6-11.1 HA ARG 108 - HB2 LEU 422 far 0 100 0 - 5.8-27.4 HA3 GLY 110 - HB2 LEU 422 far 0 57 0 - 8.5-26.3 HA GLN 107 - HB2 LEU 422 far 0 89 0 - 9.1-25.5 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 9.4-14.0 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 8 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 33 87 45 84 2.2-5.9 4011/3.1=24, 3556/3.1=21, 4000/1.8=20, ~4008=15...(18) HB3 GLU 125 - HB2 LEU 122 far 5 100 5 - 3.7-9.9 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 4.9-8.3 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 6.2-22.3 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 7.0-11.1 HB2 LEU 93 - HB2 LEU 422 far 0 100 0 - 9.2-23.9 HB3 ARG 103 - HB2 LEU 422 far 0 87 0 - 9.5-20.9 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.3 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 122 far 5 97 5 - 3.4-7.9 QQG VAL 104 - HB2 LEU 122 far 2 100 3 - 3.2-6.1 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 6.1-14.9 QD1 ILE 100 - HB2 LEU 422 far 0 97 0 - 8.1-13.0 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 8.6-15.7 QD2 LEU 122 - HB2 LEU 422 far 0 100 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.3 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 122 far 5 96 5 - 3.4-7.9 QQG VAL 104 - HB2 LEU 122 far 2 100 3 - 3.2-6.1 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 6.1-14.9 QD1 ILE 100 - HB2 LEU 422 far 0 96 0 - 8.1-13.0 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 8.6-15.7 QD2 LEU 122 - HB2 LEU 422 far 0 100 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 4.3-10.4 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * QG ARG 124 + HA ARG 124 OK 99 100 100 99 2.0-3.2 3.4=95, 2.1/1247=42, 4.3/605=33, 1339/3.0=31...(8) Violated in 0 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.2-4.3 1247=100, 2.1/573=94, 4051/3.0=89, 4052/3.0=88...(8) QD ARG 103 - HA ARG 124 poor 17 76 23 - 2.0-9.8 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 4.3-10.4 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 - 3.4-11.1 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 7 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.9-2.8 3.0=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.3 3.3=100 QD ARG 103 - HB2 ARG 124 poor 17 76 23 - 2.4-9.4 QD ARG 124 - HB3 ARG 103 far 2 46 5 - 3.5-11.2 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.1-10.6 QD ARG 103 - HB2 ARG 424 far 0 76 0 - 9.3-21.6 HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 5 99 5 - 3.9-6.2 QG GLU 99 - HA PRO 126 far 0 68 0 - 5.1-12.0 QB GLN 107 - HA PRO 126 far 0 95 0 - 7.2-17.7 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 7.4-15.2 QG GLU 125 - HA PRO 426 far 0 99 0 - 8.0-24.3 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 6 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 5 90 5 - 4.6-6.8 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 6.4-17.8 HA VAL 104 - HA PRO 126 far 0 71 0 - 7.2-16.8 QA GLY 128 - HA PRO 426 far 0 90 0 - 7.8-32.7 HA GLU 54 - HA PRO 126 far 0 98 0 - 9.6-19.8 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 6.7-11.8 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 3.7-7.2 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 4.6-13.4 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.2 QB GLN 105 - HB2 PRO 426 far 0 65 0 - 6.9-29.1 HG LEU 68 - HB VAL 88 far 0 54 0 - 7.0-12.9 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 7.3-10.5 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 8.7-19.4 QB PRO 75 - HB VAL 88 far 0 71 0 - 8.8-13.5 QB PRO 75 - HB VAL 388 far 0 71 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.23 A increased from 3.76 A): 3 out of 15 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 HA ARG 66 + HB VAL 88 OK 60 68 88 100 1.7-6.1 2429/2.1=70, 2430/2.1=55, ~3147=52, ~3145=41...(22) QA GLY 128 + HB2 PRO 126 OK 24 90 43 62 3.7-6.1 2.5/3152=55, 7.7=16 HD3 PRO 112 - HB VAL 88 far 8 80 10 - 3.5-8.5 HA ARG 66 - HB VAL 388 far 0 68 0 - 5.3-10.1 HA GLU 81 - HB VAL 88 far 0 88 0 - 6.0-11.3 HA ARG 48 - HB VAL 388 far 0 86 0 - 6.6-16.1 HA ARG 48 - HB VAL 88 far 0 86 0 - 6.9-10.4 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.0-11.1 HD3 PRO 98 - HB2 PRO 126 far 0 95 0 - 7.8-19.7 HA GLU 113 - HB VAL 388 far 0 64 0 - 8.1-14.3 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 8.1-12.1 HA GLU 81 - HB VAL 388 far 0 88 0 - 9.5-14.1 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 9.8-18.7 QA GLY 128 - HB2 PRO 426 far 0 90 0 - 9.9-33.6 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 14 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 46 98 50 94 1.8-6.6 169/174=29, 1755/2.1=25, 2.3/2133=25, ~1758=22...(16) HG2 PRO 58 - QG1 VAL 419 far 10 98 10 - 2.0-10.5 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.2-5.9 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 4.2-6.9 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 4.5-7.2 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.5-9.3 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 6.0-11.5 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 6.4-12.8 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 7.3-10.4 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 7.5-15.0 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 7.6-14.5 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.7-11.7 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 9.4-16.5 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 2 out of 9 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 37 99 53 71 1.8-4.7 2.5/4039=28, 1.8/3554=21, ~2729=13, 3555=13...(10) HG2 ARG 103 - QG2 ILE 100 far 4 87 5 - 2.8-5.8 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 3.6-6.8 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 6.0-13.4 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 6.9-10.2 HB ILE 100 - QG2 ILE 400 far 0 100 0 - 7.6-10.4 HG2 ARG 103 - QG2 ILE 400 far 0 87 0 - 7.8-15.0 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 4.5-8.5 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 5.1-17.7 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.2-7.4 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 7.2-11.6 HB ILE 100 - HG12 ILE 400 far 0 100 0 - 8.0-13.3 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 9.2-12.3 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 0 99 0 - 4.2-8.3 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.3-7.8 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 6.5-17.1 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 6.7-10.7 HB ILE 100 - HG13 ILE 400 far 0 100 0 - 8.3-13.1 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 8.6-10.9 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 9.2-17.9 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 1 out of 12 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-3.2 3.2=92, 3.0/2732=34, ~1611=31, 3495/3488=27...(21) HG2 ARG 123 - QD1 ILE 100 far 15 99 15 - 2.5-6.7 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 4.3-7.6 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 6.1-12.7 HB ILE 100 - QD1 ILE 400 far 0 100 0 - 6.4-9.1 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 6.5-10.0 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 6.9-9.6 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 8.2-13.6 HG2 ARG 103 - QD1 ILE 400 far 0 87 0 - 8.9-14.1 HG3 PRO 112 - QD1 ILE 400 far 0 99 0 - 9.0-14.4 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.6-13.3 HG2 GLN 91 - QD1 ILE 400 far 0 76 0 - 9.9-14.7 Violated in 2 structures by 0.01 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 8 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.0-2.8 3.2=100 QG1 VAL 88 - HA VAL 388 far 5 100 5 - 3.6-9.1 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 4.6-7.7 QD2 LEU 86 - HA VAL 388 far 0 89 0 - 6.5-11.7 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.4-11.0 QD1 LEU 93 - HA VAL 388 far 0 63 0 - 9.5-16.1 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 3 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.0-8.7 HB3 HIS 51 - HA HIS 351 far 0 100 0 - 8.4-19.6 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.0 434=97, 4089/1.8=68, 2.9/4109=40, 3331/3503=38...(26) HA GLN 101 - QG GLN 105 far 4 71 5 - 3.2-6.5 HA GLN 101 - HG2 GLN 401 far 0 100 0 - 8.3-19.0 HA GLN 101 - QG GLN 405 far 0 71 0 - 8.3-22.6 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.7-3.2 3.2=100 HA VAL 77 - QG2 VAL 377 far 0 100 0 - 4.1-8.7 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 5.0-7.3 HA SER 79 - QG2 VAL 77 far 0 83 0 - 5.2-6.3 HA SER 79 - QG2 VAL 377 far 0 83 0 - 6.2-13.3 HB2 SER 79 - QG2 VAL 377 far 0 83 0 - 8.6-13.7 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 9 assignments used, quality = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.0-2.7 3.2=81, 265/2.1=32, 2.9/2763=32, 3.6/2764=26...(14) HA VAL 77 - QG1 VAL 377 far 0 100 0 - 4.3-6.4 HA SER 79 - QG1 VAL 377 far 0 83 0 - 4.8-12.8 HA SER 79 - QG1 VAL 77 far 0 83 0 - 5.9-8.0 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 6.7-13.3 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.0-9.4 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 7.2-9.3 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 9.1-14.4 HA3 GLY 57 - QG1 VAL 388 far 0 100 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.0-3.1 3.2=96, 3.0/1121=48, 3.6/1138=32, 88/294=25...(14) HA VAL 88 - QG2 VAL 388 far 5 100 5 - 3.5-8.8 Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.0-2.8 3.2=100 HA VAL 88 - QG1 VAL 388 far 5 100 5 - 3.6-9.1 HD3 PRO 40 - QG1 VAL 377 far 0 80 0 - 5.8-14.8 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 6.4-10.5 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 18 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.0-2.5 2.3=100 HD3 PRO 58 - QQG VAL 404 far 2 87 3 - 3.4-12.9 HA GLU 113 - QQG VAL 404 far 0 100 0 - 3.8-13.4 HA3 GLY 94 - QQG VAL 404 far 0 98 0 - 3.9-15.3 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 4.4-8.1 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 4.8-9.7 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.6-7.8 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 5.8-11.3 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.6-8.3 HA GLU 113 - QQG VAL 104 far 0 100 0 - 6.6-8.5 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 6.7-9.4 HA LEU 62 - QQG VAL 104 far 0 90 0 - 7.2-10.0 HA VAL 104 - QQG VAL 404 far 0 100 0 - 8.1-16.1 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 8.1-15.1 HD2 PRO 126 - QQG VAL 404 far 0 71 0 - 8.2-19.8 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 8.4-19.1 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.4-12.2 HA LEU 62 - QQG VAL 404 far 0 90 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 15 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.2-2.4 3.0=100 HA PRO 112 + HB3 PHE 92 OK 49 95 65 79 1.7-5.8 108/2.4=32, 385/1.8=32, ~144=15, 3746/4212=14...(9) HA GLN 91 - HB3 PHE 392 lone 4 76 38 14 2.3-14.7 3219/4285=6, ~1149=4, 108/2.5=4 HA PHE 92 - HB3 PHE 392 far 3 100 3 - 4.5-10.4 HA PRO 112 - HB3 PHE 392 far 0 95 0 - 5.2-11.5 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.4-5.6 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.7-6.3 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 6.1-12.0 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 7.1-10.9 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 7.3-11.5 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 8.5-11.6 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 9.3-18.9 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 9.3-16.3 HA GLN 71 - HB3 PHE 347 far 0 57 0 - 9.5-19.7 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.0-3.7 3.8=100 HA MET 83 - HG3 MET 383 far 0 100 0 - 9.0-15.8 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.4 3.8=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 8.2-17.4 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-2.9 3.0=100 HA MET 83 - HB3 MET 383 far 0 100 0 - 6.7-15.7 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 8 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.2-2.9 3.0=100 ?HB3 LEU 73 - HA MET 83 far 2 39 5 - 3.9-7.5 HB3 LEU 87 - HA MET 83 far 2 68 3 - 4.1-8.7 HB3 MET 83 - HA MET 383 far 0 100 0 - 6.7-15.7 QB GLN 91 - HA MET 83 far 0 81 0 - 8.2-11.7 HB3 LEU 87 - HA MET 383 far 0 68 0 - 8.4-13.5 QB GLN 91 - HA MET 383 far 0 81 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 3.38 A increased from 2.84 A): 1 out of 8 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 3.1-3.2 3.2=100 HA GLU 53 - QG2 THR 56 poor 19 83 23 - 3.4-4.9 HA THR 56 - QG2 THR 356 far 3 100 3 - 3.8-14.1 HA ALA 117 - QG2 THR 356 far 2 96 3 - 3.8-13.9 HA GLU 53 - QG2 THR 356 far 2 83 3 - 3.6-14.1 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.6-5.4 HA ALA 117 - QG2 THR 56 far 0 96 0 - 6.8-12.3 HA ALA 55 - QG2 THR 356 far 0 68 0 - 7.2-15.1 Violated in 0 structures by 0.00 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 5.03 A increased from 4.73 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.9 285=100, 741/2.5=84, 731/1.8=84, 3.0/2868=76...(15) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 7.6-10.2 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 7.9-16.0 HA LEU 84 - HE2 LYS 380 far 0 65 0 - 8.6-16.5 HA LYS 80 - HE2 LYS 380 far 0 100 0 - 9.0-16.6 Violated in 1 structures by 0.00 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 4.5-17.6 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 6.8-15.7 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 4.45 A increased from 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-4.2 3.7=100 ?HB3 LEU 73 - HA LYS 80 far 5 97 5 - 4.8-8.4 HG3 LYS 80 - HA LYS 380 far 0 100 0 - 6.4-15.5 Violated in 0 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 3.6-5.2 2.5/741=80, 2864/3.0=76, 1.8/285=76, 744=75...(12) HE3 LYS 80 - HA LYS 380 far 0 100 0 - 7.5-16.9 Violated in 4 structures by 0.08 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-4.2 3.7=100 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 5.8-14.7 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 5.9-16.0 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.3-10.6 HA LYS 80 - HG3 LYS 380 far 0 100 0 - 6.4-15.5 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 7 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.7-4.1 3.7=100 HA ARG 66 - HG2 LYS 80 far 2 97 3 - 4.7-14.7 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 5.5-9.5 HA LYS 80 - HG2 LYS 380 far 0 100 0 - 6.3-14.4 HA LEU 84 - HG2 LYS 380 far 0 65 0 - 6.8-15.3 HD3 PRO 112 - HG2 LYS 80 far 0 90 0 - 9.5-17.3 HA ARG 66 - HG2 LYS 380 far 0 97 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 84 - HB3 LYS 380 far 0 65 0 - 5.0-14.2 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.4-9.1 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 5.4-12.5 HA LYS 80 - HB3 LYS 380 far 0 100 0 - 6.8-15.7 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 9.5-14.7 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 6 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-8.4 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 5.9-14.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.7-12.7 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.8-14.5 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 8.5-14.7 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 8 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 2.1-4.1 4.4=99 HA ARG 66 - QD LYS 80 far 0 97 0 - 5.2-13.4 HA LEU 84 - QD LYS 380 far 0 65 0 - 5.7-15.0 HA LYS 80 - QD LYS 380 far 0 100 0 - 5.9-13.3 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.6-8.9 HD3 PRO 112 - QD LYS 80 far 0 90 0 - 8.1-17.1 HA LEU 62 - QD LYS 80 far 0 98 0 - 9.2-17.8 HA GLU 113 - QD LYS 80 far 0 99 0 - 9.9-19.2 Violated in 1 structures by 0.01 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.6-5.2 731=100, 741/2.5=90, 285/1.8=88, 3.0/2864=86...(12) HA LYS 80 - HE3 LYS 380 far 0 100 0 - 7.5-16.9 HA LEU 84 - HE3 LYS 380 far 0 65 0 - 7.5-16.4 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 8.0-15.4 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.4-10.9 HA ARG 66 - HE3 LYS 380 far 0 97 0 - 9.9-17.9 Violated in 2 structures by 0.01 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 62 + HA LEU 62 OK 82 82 100 99 2.3-3.8 2.1/779=61, 884/3.0=57, 4.3=49, 150/3.0=30...(18) HG LEU 62 - HA LEU 362 far 4 82 5 - 3.1-9.0 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 4.8-16.8 QB ALA 115 - HA LEU 62 far 0 71 0 - 5.1-8.3 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 7.0-10.9 QB ALA 115 - HA LEU 362 far 0 71 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 16 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-2.9 2.9=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 41 65 88 72 2.0-3.6 3.3/1958=33, 4.0/759=29, 2.1/748=19, 6.1/673=13...(6) HB2 LEU 62 - HA LEU 362 far 2 82 3 - 3.7-11.1 HG LEU 89 - HA LEU 62 far 0 54 0 - 6.1-10.9 QB LEU 84 - HA LEU 62 far 0 83 0 - 6.5-11.1 QB ARG 48 - HA LEU 362 far 0 47 0 - 7.5-16.8 HG LEU 89 - HA LEU 362 far 0 54 0 - 7.7-15.5 QB ARG 48 - HA LEU 62 far 0 47 0 - 8.2-11.5 HG2 ARG 70 - HA LEU 345 far 0 97 0 - 8.4-25.2 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 8.7-18.1 QB LEU 84 - HA LEU 362 far 0 83 0 - 8.9-12.4 HB2 LEU 86 - HA LEU 362 far 0 79 0 - 8.9-18.9 QD LYS 80 - HA LEU 62 far 0 72 0 - 9.2-17.8 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.87 A increased from 3.64 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-3.8 758=92, 2.1/764=79, 1949/3.0=53, ~1939=39...(19) QG ARG 48 + HA LEU 45 OK 63 100 85 74 1.9-5.4 747/1958=38, 4.3/759=37, 2.1/747=15, 7.3/673=14 QB ALA 95 - HA LEU 62 poor 15 82 28 68 2.4-8.8 1712/2368=26, 1711/2369=21, 1728/428=17, 3310/4.9=17...(9) QB ALA 95 - HA LEU 362 far 8 82 10 - 3.5-10.3 QG ARG 66 - HA LEU 62 far 5 54 10 - 3.7-7.5 QG ARG 66 - HA LEU 362 far 0 54 0 - 5.2-13.0 QG ARG 66 - HA LEU 345 far 0 73 0 - 6.0-21.6 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.3-6.7 QG ARG 48 - HA LEU 62 far 0 82 0 - 7.7-12.7 QB ALA 43 - HA LEU 345 far 0 99 0 - 8.0-19.4 QG ARG 48 - HA LEU 362 far 0 82 0 - 8.2-17.7 QG ARG 74 - HA LEU 345 far 0 60 0 - 9.4-22.3 QG ARG 74 - HA LEU 62 far 0 43 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.25 A increased from 3.78 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 3.5-4.1 4.0=100 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 5.6-9.5 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 5.9-14.1 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 5.9-12.7 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 6.6-9.4 QD1 LEU 89 - HA LEU 45 far 0 100 0 - 9.4-17.6 Violated in 0 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-3.6 764=76, 1942/2.9=49, 2.1/758=43, 1944/2.9=32...(20) QD1 LEU 65 + HA LEU 62 OK 46 54 100 85 1.4-3.0 2368=22, 2.1/2369=19, 3.1/2356=17, 2361/779=17...(17) QD1 LEU 65 - HA LEU 362 poor 11 54 20 - 2.6-8.3 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 4.7-7.8 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 5.3-11.4 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.5-9.1 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 6.7-11.1 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 8.0-11.1 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 8.1-11.2 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.8-12.0 QD1 LEU 65 - HA LEU 345 far 0 73 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.5-2.9 2.9=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.6-3.0 3.0=100 HA LEU 93 - HB2 LEU 362 far 14 96 15 - 3.7-15.4 HA3 GLY 94 - HB2 LEU 362 far 11 70 15 - 2.7-18.4 HA2 GLY 94 - HB2 LEU 362 poor 9 99 25 36 1.8-17.7 ~4217=19, ~2296=3, 3305/3.8=3, 769/1.8=3...(11) HA LEU 62 - HB2 LEU 362 far 6 86 8 - 3.7-11.1 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 5.5-10.1 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 7.2-12.5 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 7.9-13.2 HA LEU 84 - HB2 LEU 362 far 0 100 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-3.8 764/2.1=82, 4.3=80, 3.0/1949=56, ~1939=41...(19) HA LYS 80 - QG ARG 74 poor 13 32 40 - 1.2-8.2 HA LEU 84 - QG ARG 74 far 1 60 3 - 4.5-8.4 HA LYS 80 - QG ARG 374 far 0 32 0 - 5.6-14.0 HA LEU 84 - QG ARG 374 far 0 60 0 - 8.5-12.8 HA LEU 45 - QG ARG 374 far 0 60 0 - 9.4-22.3 HA LEU 62 - QG ARG 74 far 0 46 0 - 9.6-16.1 Violated in 2 structures by 0.03 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 4.18 A increased from 3.72 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 3.5-4.1 4.0=100 HA2 GLY 94 - QD1 LEU 389 far 0 59 0 - 5.2-15.7 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.7-9.2 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 5.9-12.7 HA3 GLY 94 - QD1 LEU 389 far 0 36 0 - 6.0-16.5 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 6.6-9.4 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 7.0-9.1 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 7.5-10.7 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 7.6-11.1 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 8.0-14.6 HA LEU 93 - QD1 LEU 389 far 0 56 0 - 8.0-16.7 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 9.2-12.8 HA LEU 45 - QD1 LEU 89 far 0 61 0 - 9.4-17.6 HA LYS 80 - QD1 LEU 389 far 0 33 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 3.44 A increased from 2.89 A): 1 out of 13 assignments used, quality = 1.00: * HA LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-3.6 750=69, 2.9/1942=57, 758/2.1=53, 2.9/1944=38...(20) HA2 GLY 94 - QD2 LEU 389 far 5 97 5 - 2.5-13.2 HA3 GLY 94 - QD2 LEU 389 far 2 67 3 - 3.4-13.9 HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.2-6.9 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 4.7-7.8 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 5.3-11.4 HA LEU 93 - QD2 LEU 389 far 0 94 0 - 5.6-14.3 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 7.1-9.8 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 7.1-9.8 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 7.8-15.6 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 7.9-9.5 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 8.6-17.0 HA LEU 84 - QD2 LEU 389 far 0 98 0 - 9.7-13.4 Violated in 3 structures by 0.02 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.8 3.0=100 HA GLU 113 + HB3 LEU 62 OK 35 89 43 93 2.4-7.1 3837/3.1=51, 4156/3.1=31, ~1275=22, ~2307=22...(13) HA3 GLY 94 - HB3 LEU 362 poor 20 99 20 - 2.4-18.9 HA LEU 62 - HB3 LEU 362 far 18 100 18 - 3.6-11.0 HA2 GLY 94 - HB3 LEU 362 poor 9 73 28 45 1.7-17.8 ~4217=25, 2.9/2296=6, 777/3.0=5, ~2299=3...(10) HA LEU 93 - HB3 LEU 362 far 5 60 8 - 3.6-15.6 HD3 PRO 112 - HB3 LEU 62 far 2 71 3 - 4.4-7.7 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 5.3-9.7 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 6.0-9.8 HA GLU 113 - HB3 LEU 362 far 0 89 0 - 7.1-12.4 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 7.3-12.4 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 7.5-12.5 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 7.7-12.6 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 8.4-13.4 HA LEU 84 - HB3 LEU 362 far 0 87 0 - 8.6-15.3 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 25 100 28 90 2.8-7.3 2269/3.1=25, 2279/3.0=20, 4300/4197=20, 151/1.8=18...(19) Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-3.8 4.3=100 HA GLU 113 + HG LEU 62 OK 37 89 43 99 3.0-6.9 3837/2.1=74, 4156/2.1=46, ~1275=37, ~2307=37...(15) HA3 GLY 94 - HG LEU 362 poor 20 99 20 - 3.1-17.5 HA2 GLY 94 - HG LEU 362 poor 14 73 30 65 2.3-16.5 ~4217=42, 2.9/2299=7, 5.9/2300=7, 8.5/2298=5...(13) HA LEU 93 - HG LEU 362 poor 14 60 23 - 3.8-14.1 HD3 PRO 112 - HG LEU 62 far 11 71 15 - 4.4-8.8 HA LEU 62 - HG LEU 362 far 8 100 8 - 3.1-9.0 HA LEU 93 - HG LEU 62 far 2 60 3 - 5.0-10.0 HA GLU 113 - HG LEU 362 far 0 89 0 - 5.3-10.6 HA ARG 66 - HG LEU 62 far 0 85 0 - 5.9-9.4 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 6.8-11.3 HA ARG 66 - HG LEU 362 far 0 85 0 - 7.3-12.0 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 7.5-11.7 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 8.2-12.2 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.3-13.3 HA LEU 84 - HG LEU 362 far 0 87 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.85 A increased from 3.62 A): 2 out of 18 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.8-4.0 3.9=92, 779/2.1=85, 3.0/889=53, 145/2.1=44...(20) HA GLU 113 + QD1 LEU 62 OK 84 89 95 100 2.1-3.9 3837=81, 3842/4301=48, 2.9/2307=42, 4156/2.1=33...(23) HA3 GLY 94 - QD1 LEU 362 far 17 99 18 - 2.0-14.0 HA LEU 93 - QD1 LEU 362 poor 14 60 48 48 2.5-11.1 ~1173=12, 2.9/2304=11, ~2313=7, ~2300=6...(12) HA GLU 113 - QD1 LEU 362 far 11 89 13 - 3.4-8.4 HA2 GLY 94 - QD1 LEU 362 poor 10 73 28 50 2.0-13.6 ~4217=31, 777/2.1=5, 5.9/2304=5, 2.9/2303=4...(10) HA LEU 62 - QD1 LEU 362 far 10 100 10 - 3.0-8.5 HA LEU 93 - QD1 LEU 62 far 6 60 10 - 3.9-7.9 HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 4.4-6.8 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 4.7-9.1 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 6.5-10.5 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.9-9.3 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.9-11.0 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 7.3-10.4 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 7.9-11.8 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 8.6-13.1 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 8.7-13.7 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 1 out of 16 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.4-3.6 147=73, 145/2.1=31, 3.0/888=28, 2369/2374=23...(27) HA GLU 113 - QD2 LEU 62 far 9 89 10 - 3.5-5.1 HA2 GLY 94 - QD2 LEU 362 far 4 73 5 - 2.7-12.2 HA LEU 93 - QD2 LEU 362 far 3 60 5 - 3.7-10.4 HA LEU 62 - QD2 LEU 362 far 3 100 3 - 3.4-6.8 HA3 GLY 94 - QD2 LEU 362 far 2 99 3 - 3.2-13.0 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 3.9-5.7 HA GLU 113 - QD2 LEU 362 far 0 89 0 - 4.4-8.1 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 4.7-8.4 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 4.7-8.4 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 5.0-6.8 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 5.9-10.3 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 6.5-8.2 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 6.8-11.1 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 7.0-10.8 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.0-9.5 Violated in 6 structures by 0.11 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.0-3.2 3.1=100 HB2 LEU 62 + QD2 LEU 362 OK 30 100 35 87 1.9-6.2 3.1/2269=22, 3.0/2278=19, 152=19, 151/2.1=15...(20) HG LEU 89 - QD2 LEU 362 far 10 81 13 - 3.7-10.5 HG LEU 89 - QD2 LEU 62 far 8 81 10 - 3.7-8.3 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.8-8.3 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 6.1-14.1 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 6.7-9.2 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 7.6-12.0 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.7-9.3 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 7.9-13.3 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 8.6-14.4 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.9-11.8 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 5 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-3.9 3.7=100 HA LEU 89 - HG LEU 65 far 7 87 8 - 4.0-9.3 HA LEU 65 - HG LEU 365 far 0 100 0 - 7.7-11.9 HA LEU 89 - HG LEU 365 far 0 87 0 - 8.2-13.9 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 65 - HG LEU 365 far 0 100 0 - 4.6-8.8 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.08 A increased from 3.84 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.3-4.1 4.0=100 HA LEU 89 + QD1 LEU 65 OK 40 87 60 77 2.6-5.8 3168/4286=32, 3.0/1132=23, 3177/2361=18, 3192/2395=16...(10) HA LEU 65 - QD1 LEU 365 far 0 100 0 - 5.6-8.9 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 6.0-10.2 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.4-9.4 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 7.8-11.1 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-3.5 168=87, 3.0/937=45, 3.6/947=29, 2386/303=27...(15) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 4.1-8.0 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 5.2-10.0 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 6.1-11.6 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.1-10.6 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 8.3-13.0 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.3-13.1 HD2 PRO 98 - QD2 LEU 65 far 0 83 0 - 9.7-15.1 Violated in 2 structures by 0.04 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 poor 19 83 28 84 4.2-7.2 ~2504=48, 1582/3.1=43, ~1633=40, 5.4/1152=7 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.2-11.1 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 9.2-17.1 HA LEU 68 - HB3 LEU 368 far 0 100 0 - 9.9-17.4 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 2.5-3.6 3.7=100 HA2 GLY 39 + QG PRO 38 OK 39 99 40 98 3.7-4.7 3.0/2529=55, 1503/2.2=50, ~640=35, 1504/1526=34...(12) HA ALA 42 + QG PRO 38 OK 24 97 33 75 3.0-6.8 2.1/1526=61, ~1517=35 HA ALA 43 - HG LEU 68 far 0 83 0 - 5.0-8.3 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.0-7.1 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.4-12.6 HA LEU 68 - QG PRO 38 far 0 99 0 - 9.1-12.7 HA ALA 42 - HG LEU 368 far 0 99 0 - 9.1-25.9 HA LEU 68 - QG PRO 338 far 0 99 0 - 9.3-22.8 Violated in 1 structures by 0.01 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.9-3.9 3.9=100 HA ALA 43 - QD1 LEU 68 far 0 83 0 - 6.0-7.4 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 6.9-15.8 HA ALA 42 - QD1 LEU 368 far 0 99 0 - 8.4-20.6 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 9.0-10.9 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.3-12.3 HA LEU 68 - QD1 LEU 368 far 0 100 0 - 9.9-14.5 HA LEU 96 - QD1 LEU 68 far 0 100 0 - 10.0-13.8 HA ALA 43 - QD1 LEU 368 far 0 83 0 - 10.0-17.6 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.96: * HA LEU 68 + QD2 LEU 68 OK 96 100 100 96 1.6-2.6 196=73, 195/2.1=39, 2.9/970=31, ~971=17...(11) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 4.1-4.9 HA ALA 42 - QD2 LEU 368 far 0 99 0 - 7.0-20.8 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.1-8.6 HA GLU 85 - QD2 LEU 368 far 0 99 0 - 7.2-16.6 HA ALA 43 - QD2 LEU 368 far 0 83 0 - 9.2-16.9 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 9.3-13.4 Violated in 2 structures by 0.03 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.94 A increased from 3.51 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.8-3.8 3.7=100 HA LYS 80 + HG LEU 84 OK 39 65 73 81 1.5-4.9 2861/2.1=39, ~2849=26, ~2860=26, 387/3022=18...(8) HA LEU 84 - HG LEU 384 far 3 100 3 - 3.8-11.3 HA LYS 80 - HG LEU 384 far 0 65 0 - 7.8-13.1 HA LEU 62 - HG LEU 84 far 0 87 0 - 8.7-13.8 Violated in 0 structures by 0.00 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 5 assignments used, quality = 0.97: * HA LEU 84 + QD1 LEU 84 OK 95 100 100 95 1.7-2.8 318=43, 3.0/3025=41, 3.6/3024=24, ~321=21...(19) HA LYS 80 + QD1 LEU 84 OK 46 65 85 83 1.6-3.6 1639/1636=26, 2861=20, 3.0/2849=18, 3.0/2860=17...(13) HA LEU 84 - QD1 LEU 384 far 0 100 0 - 5.2-7.7 HA LYS 80 - QD1 LEU 384 far 0 65 0 - 6.2-9.1 HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.3-2.8 2.9=100 HA LEU 86 - HB3 LEU 386 far 0 100 0 - 6.4-19.5 HA GLU 76 - HB3 LEU 386 far 0 100 0 - 8.4-20.6 HA GLU 67 - HB3 LEU 386 far 0 78 0 - 8.8-21.5 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 4.24 A increased from 3.99 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.4-4.1 4.0=100 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 5.2-16.8 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 6.1-18.5 HA LEU 86 - QD1 LEU 386 far 0 100 0 - 6.3-16.1 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.1-12.6 HA GLU 76 - QD1 LEU 86 far 0 100 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 3.59 A increased from 2.87 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.4-3.5 4.0=72, 3.0/3077=55, 3.6/1105=41, ~342=33...(19) HA ARG 103 + QD2 LEU 122 OK 45 75 65 93 3.1-6.2 3559=25, ~3994=24, 3.0/3556=24, 3559/2.1=24...(16) HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.4-5.9 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 4.6-15.3 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 5.0-19.5 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 5.7-16.2 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 5.8-14.3 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 5.8-14.6 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 6.4-11.0 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 7.0-10.6 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 7.6-15.1 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 7.9-16.0 HA ARG 103 - QD2 LEU 422 far 0 75 0 - 8.5-18.9 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 86 - HG LEU 386 far 0 100 0 - 5.2-15.4 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 4.06 A increased from 3.61 A): 2 out of 18 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 3.4-4.3 3.7=100 HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.8-4.1 3.9=100 HA2 GLY 57 - HG2 ARG 123 poor 18 73 25 - 3.3-12.1 HA PRO 98 - HG2 ARG 423 poor 12 49 25 - 1.8-23.3 HA2 GLY 57 - HG2 ARG 423 far 2 73 3 - 3.7-15.4 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 5.6-10.0 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 5.7-9.4 HA ARG 103 - HG2 ARG 423 far 0 87 0 - 6.4-24.0 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.7-9.4 HA GLU 67 - HG LEU 386 far 0 78 0 - 7.0-21.6 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 7.4-12.5 HA GLU 76 - HG LEU 386 far 0 100 0 - 7.5-20.8 HA LEU 86 - HG LEU 386 far 0 100 0 - 7.5-18.8 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 7.9-13.0 HA LEU 118 - HG2 ARG 403 far 0 65 0 - 8.2-21.5 HA PRO 98 - HG2 ARG 403 far 0 32 0 - 8.4-22.8 HA2 GLY 57 - HG2 ARG 103 far 0 50 0 - 8.4-17.6 HA2 GLY 57 - HG2 ARG 403 far 0 50 0 - 9.3-22.1 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HA LEU 87 - HB3 LEU 387 far 0 100 0 - 5.4-10.9 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 387 OK 30 100 40 76 1.6-7.1 3116/3.1=23, 348/2.9=14, 3126/3.0=12, ~3127=12...(14) QD1 LEU 84 - HB3 LEU 87 far 15 100 15 - 2.9-6.7 QD1 LEU 84 - HB3 LEU 387 far 5 100 5 - 4.0-10.0 QD1 LEU 65 - HB3 LEU 87 far 5 93 5 - 3.6-7.7 ?HB3 LEU 73 - HB3 LEU 87 lone 3 95 30 10 2.7-6.6 353/1.8=7, 3109/3.1=3 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 4.3-11.1 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.6-9.1 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 7.8-12.7 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 QB GLN 91 + HA LEU 87 OK 28 100 58 49 1.6-5.9 5.2/3204=28, 6.2/407=24, 3218/4.0=6 ?HB3 LEU 73 - HA LEU 87 far 4 36 13 - 4.0-8.3 HB3 MET 83 - HA LEU 87 far 0 68 0 - 5.2-9.1 HB3 LEU 87 - HA LEU 387 far 0 100 0 - 5.4-10.9 QB GLN 91 - HA LEU 387 far 0 100 0 - 6.1-13.3 HB3 MET 83 - HA LEU 387 far 0 68 0 - 8.3-13.9 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.7-4.1 3.7=100 HA LEU 87 - HG LEU 387 far 18 100 18 - 3.3-9.3 HA GLU 41 - HG LEU 87 far 0 60 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.2-3.9 4.0=100 HA LEU 87 + QD1 LEU 387 OK 42 100 48 88 1.9-8.3 847/3116=31, 348=27, 349/2.1=21, 2.9/3096=18...(14) HA GLU 41 - QD1 LEU 87 far 0 60 0 - 7.6-10.4 HA ALA 95 - QD1 LEU 387 far 0 100 0 - 9.3-14.6 HA GLU 41 - QD1 LEU 387 far 0 60 0 - 9.7-13.2 HA ALA 95 - QD1 LEU 87 far 0 100 0 - 9.9-14.8 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 = 0.48: * HA LEU 87 + QD2 LEU 87 OK 48 100 50 96 1.9-4.1 4.0=50, 348/2.1=35, 120/3090=25, 2.9/3091=25...(15) HA LEU 87 - QD2 LEU 387 far 8 100 8 - 3.1-6.6 HA GLU 41 - QD2 LEU 87 far 0 60 0 - 7.3-10.1 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 7.5-12.1 Violated in 17 structures by 0.70 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 2.2-2.7 3.0=100 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 7.1-10.4 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 7.2-12.5 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 7.2-15.3 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 7.4-11.2 HA LEU 89 - HB3 LEU 389 far 0 100 0 - 7.4-15.0 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 7.9-12.0 HA ALA 116 - HB3 LEU 389 far 0 97 0 - 8.4-16.8 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 8.6-12.5 HA LEU 65 - HB3 LEU 389 far 0 87 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 19 31 100 63 2.3-3.0 2.1/1781=56, 1935/191=14 QD1 LEU 89 - HB3 LEU 389 far 3 100 3 - 4.2-15.4 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 5.5-10.1 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 7.6-16.7 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 15 assignments used, quality = 0.94: * HA LEU 89 + QD2 LEU 89 OK 94 100 100 94 1.6-2.9 365=71, 363/2.1=39, 3.0/3198=29, ~3196=15...(10) HA ALA 116 - QD2 LEU 389 far 0 97 0 - 4.3-13.0 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 4.3-12.4 HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.4-7.1 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 5.0-10.2 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 5.9-9.9 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.1-8.2 HA LEU 89 - QD2 LEU 389 far 0 100 0 - 6.2-12.9 HA ALA 115 - QD2 LEU 389 far 0 100 0 - 6.4-16.1 HA LEU 65 - QD2 LEU 345 far 0 83 0 - 7.7-19.1 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 7.9-12.7 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 8.0-11.1 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 8.2-11.0 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 8.4-13.9 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 8.6-10.7 Violated in 1 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 4.09 A increased from 3.63 A): 1 out of 17 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.8-4.1 3.8=100 QD PRO 38 - QD1 LEU 45 far 4 58 8 - 4.0-8.2 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 4.9-15.0 HA ALA 116 - QD1 LEU 389 far 0 97 0 - 5.8-15.0 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 5.8-9.4 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 6.3-8.3 HA ALA 115 - QD1 LEU 389 far 0 100 0 - 6.6-18.2 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 7.0-14.5 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.0-13.1 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 8.2-12.1 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.5-10.7 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.7-12.1 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 8.8-19.2 QD PRO 38 - QD1 LEU 345 far 0 58 0 - 9.1-23.7 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.3-11.9 HA LEU 65 - QD1 LEU 345 far 0 47 0 - 9.6-20.4 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.8-3.8 4.3=100 HA LEU 89 - HG LEU 389 far 0 100 0 - 6.6-16.8 HA GLN 59 - HG LEU 389 far 0 83 0 - 6.7-17.2 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.9-10.6 HA ALA 116 - HG LEU 389 far 0 97 0 - 7.3-17.7 HA GLN 82 - HG LEU 89 far 0 89 0 - 7.6-11.1 HA GLN 59 - HG LEU 89 far 0 83 0 - 7.7-13.9 HA ALA 116 - HG LEU 89 far 0 97 0 - 8.8-12.2 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.1-13.6 HA ALA 115 - HG LEU 389 far 0 100 0 - 9.2-21.4 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 12 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 LEU 62 - HA LEU 89 poor 15 85 33 53 3.3-7.4 3.1/3177=26, ~2314=16, ~1133=13, 4197/5.8=8 HB3 LEU 86 - HA GLN 82 far 10 81 13 - 3.7-8.3 HB3 LEU 62 - HA LEU 389 far 8 85 10 - 3.9-13.2 HB3 LEU 86 - HA GLN 382 far 0 81 0 - 4.6-19.8 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 4.6-8.0 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 7.1-10.4 HB3 LEU 86 - HA LEU 389 far 0 100 0 - 7.3-18.4 HB3 LEU 89 - HA LEU 389 far 0 100 0 - 7.4-15.0 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 7.7-12.7 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HA2 GLY 94 - HB3 LEU 93 far 5 100 5 - 4.1-6.1 HA2 GLY 94 - HB3 LEU 393 far 2 100 3 - 3.3-20.5 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 4.8-16.8 HA LEU 93 - HB3 LEU 393 far 0 100 0 - 5.4-20.4 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-3.7 389=100, 881/2.1=85, 2.9/3285=47, ~3271=40...(15) HA LEU 84 - QG PRO 375 far 0 92 0 - 4.9-14.2 HA LEU 84 - QG PRO 75 far 0 92 0 - 5.0-9.4 HA2 GLY 94 - HG LEU 393 far 0 100 0 - 5.1-21.6 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 5.4-7.2 HA LEU 62 - HG LEU 393 far 0 60 0 - 6.7-16.8 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.0-11.9 HA LEU 93 - HG LEU 393 far 0 100 0 - 7.3-21.6 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HG LEU 62 - HA LEU 393 far 6 73 8 - 3.8-14.1 HG LEU 62 - HA LEU 93 far 0 73 0 - 5.0-10.0 HB3 LEU 93 - HA LEU 393 far 0 100 0 - 5.4-20.4 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.5-10.6 HB3 LEU 65 - HA LEU 393 far 0 83 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.6-3.9 3.9=100 HA2 GLY 94 - QD1 LEU 393 far 2 100 3 - 4.1-18.4 HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 4.8-6.7 HA LEU 93 - QD1 LEU 393 far 0 100 0 - 5.9-18.2 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 6.2-14.6 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.6-9.7 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 8.8-18.7 HD3 PRO 126 - QD1 LEU 393 far 0 83 0 - 9.5-25.3 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.4-2.4 391=97, 389/2.1=50, 3332/3318=44, 2.9/3294=35...(19) HA2 GLY 94 - QD2 LEU 393 far 2 100 3 - 2.7-17.8 HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.4-6.6 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 5.6-9.5 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 5.9-14.1 HA LEU 93 - QD2 LEU 393 far 0 100 0 - 5.9-17.5 HD3 PRO 126 - QD2 LEU 393 far 0 83 0 - 9.9-23.0 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.30 A increased from 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.0-4.1 3.9=100 HA LEU 118 - QD1 LEU 418 far 0 100 0 - 5.3-16.9 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.4-7.4 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 6.3-15.3 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 8.5-12.5 HA ARG 103 - QD1 LEU 418 far 0 97 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.52: * HA LEU 118 + QD2 LEU 118 OK 52 100 55 95 2.5-4.0 530=78, 3.0/3916=33, 888/2.1=32, ~3921=15...(9) HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 5.5-15.9 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.5-9.1 HA LEU 118 - QD2 LEU 418 far 0 100 0 - 7.8-17.4 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 7.9-13.7 HA ARG 103 - QD2 LEU 418 far 0 97 0 - 9.1-20.2 Violated in 18 structures by 0.89 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.5-3.7 887/2.1=94, 4.3=79, 3.0/3912=64, ~3916=37...(11) HA2 GLY 57 - HG LEU 418 far 0 90 0 - 5.3-16.9 HA LEU 118 - HG LEU 418 far 0 100 0 - 7.8-18.8 HA ARG 103 - HG LEU 118 far 0 97 0 - 8.1-10.0 HA2 GLY 57 - HG LEU 118 far 0 90 0 - 8.4-14.1 HA ARG 103 - HG LEU 418 far 0 97 0 - 10.0-23.1 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.2-3.2 3.1=100 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 5.4-16.8 HB3 LEU 118 - QD2 LEU 418 far 0 100 0 - 7.2-17.4 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 123 - HB3 LEU 122 far 2 90 3 - 3.8-5.3 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 5.7-11.9 HA ARG 108 - HB3 LEU 422 far 0 100 0 - 6.7-27.9 HA GLN 107 - HB3 LEU 422 far 0 89 0 - 9.5-25.6 HA ARG 108 - HB3 LEU 122 far 0 100 0 - 9.8-15.1 HA3 GLY 110 - HB3 LEU 422 far 0 57 0 - 9.9-27.3 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 5 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.5-3.7 3.7=100 HA ARG 123 + HG LEU 122 OK 42 90 48 98 2.9-6.6 934/2.1=52, 3.0/3989=52, ~3992=32, ~1881=25...(16) HA GLN 107 - HG LEU 122 far 0 89 0 - 6.3-9.7 HA ARG 108 - HG LEU 422 far 0 100 0 - 8.1-25.4 HA ARG 108 - HG LEU 122 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 117 - HB3 LEU 396 far 10 78 13 - 1.7-17.0 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 6.4-12.3 HB2 LEU 96 - HB3 LEU 396 far 0 100 0 - 6.5-14.7 QB ALA 63 - HB3 LEU 396 far 0 100 0 - 6.9-17.5 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 8.4-10.6 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 PRO 58 + HB3 LEU 396 OK 26 71 38 97 1.1-14.1 1.8/4242=83, 914/1.8=16, ~3341=15, ~1751=12...(19) HD2 PRO 58 - HB3 LEU 96 poor 18 71 25 - 3.2-10.0 HA GLU 114 - HB3 LEU 396 far 2 81 3 - 4.6-19.9 HA LEU 96 - HB3 LEU 396 far 0 100 0 - 6.0-12.7 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.1-2.9 3.1=100 QD1 LEU 96 - HB3 LEU 396 far 0 100 0 - 5.0-11.9 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 13 100 13 - 3.3-9.5 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 8 85 10 - 4.4-6.9 QB ALA 61 - HB3 LEU 396 far 2 85 3 - 4.9-12.2 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 5.3-12.2 HG LEU 96 - HB3 LEU 396 far 0 100 0 - 5.6-13.2 HB2 LEU 122 - HB3 LEU 396 far 0 68 0 - 8.4-19.2 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 8.5-12.1 HB3 PRO 109 - HB3 LEU 396 far 0 96 0 - 9.4-17.8 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 96 - HB2 LEU 396 poor 6 100 20 29 3.2-10.6 3311/5.9=11, 1189/4.1=7, 1202/1198=7, 1112/7.4=4...(6) Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.5 3.1=100 QD1 LEU 96 - HB2 LEU 396 far 0 100 0 - 4.9-12.9 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 PRO 58 + HB2 LEU 396 OK 25 71 38 93 1.2-14.6 ~4242=61, 903/1.8=15, ~3336=15, ~3341=14...(21) HD2 PRO 58 - HB2 LEU 96 far 5 71 8 - 4.3-10.2 HA GLU 114 - HB2 LEU 396 far 2 81 3 - 4.1-19.3 HA LEU 96 - HB2 LEU 396 far 0 100 0 - 6.0-14.1 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 9.5-12.6 HA GLU 90 - HB2 LEU 396 far 0 60 0 - 9.5-20.8 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.6-4.1 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 5.6-11.0 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.6-4.1 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 5.6-11.0 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 12 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.8 3.0=100 QG2 ILE 100 + HA LEU 96 OK 25 83 33 95 3.9-6.5 3465/3.7=55, 1614/3.8=43, 1616/3.8=29, 4.4/3367=24...(14) QD2 LEU 118 - HA LEU 396 far 0 100 0 - 5.0-15.2 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 5.4-11.3 HB3 LEU 96 - HA LEU 396 far 0 100 0 - 6.0-12.7 QD1 LEU 118 - HA LEU 396 far 0 96 0 - 6.0-13.4 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 6.4-8.8 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 6.6-12.0 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 6.8-16.0 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 7.9-12.1 QG1 VAL 88 - HA LEU 396 far 0 95 0 - 9.0-13.3 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.2-11.8 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 8 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.4-3.9 4.3=100 QB ALA 61 + HA LEU 96 OK 24 85 45 63 3.0-7.5 1602/3343=31, 3310/5.0=23, 1746/3.7=15, 1185/3.0=13...(6) QB ALA 61 - HA LEU 396 far 0 85 0 - 5.6-10.7 HG LEU 96 - HA LEU 396 far 0 100 0 - 6.3-12.4 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 7.1-13.5 HB3 PRO 109 - HA LEU 396 far 0 96 0 - 8.0-16.9 HB2 LEU 122 - HA LEU 396 far 0 68 0 - 8.5-19.0 HB3 PRO 109 - HA LEU 96 far 0 96 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-3.0 3.0=100 QB ALA 117 - HA LEU 396 far 10 78 13 - 3.5-16.0 HB2 LEU 96 - HA LEU 396 far 0 100 0 - 6.0-14.1 QB ALA 63 - HA LEU 396 far 0 100 0 - 7.1-16.1 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 8.4-12.8 QB ALA 63 - HA LEU 96 far 0 100 0 - 8.8-12.4 QB ALA 117 - HA LEU 96 far 0 78 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.4-3.9 4.3=100 HD2 PRO 58 + HG LEU 396 OK 24 71 38 90 1.2-13.1 ~4242=53, ~1751=16, ~4181=15, 914/2.9=14...(16) HD2 PRO 58 + HG LEU 96 OK 24 71 43 79 3.6-8.4 2145/3956=24, 927/2.1=16, ~4178=15, ~3324=15...(12) HA GLU 114 - HG LEU 396 far 0 81 0 - 5.7-18.0 HA LEU 96 - HG LEU 396 far 0 100 0 - 6.3-12.4 HA GLU 90 - HG LEU 396 far 0 60 0 - 8.9-19.2 HA GLU 90 - HG LEU 96 far 0 60 0 - 9.4-13.4 HA GLU 114 - HG LEU 96 far 0 81 0 - 9.4-13.0 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): 3 out of 8 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.6-4.1 3.7=100 HD2 PRO 58 + QD1 LEU 96 OK 27 71 48 81 2.1-7.4 2145/1754=33, 3.0/3324=18, 2180/239=14, 931/2.1=13...(14) HD2 PRO 58 + QD1 LEU 396 OK 22 71 38 84 1.2-11.1 ~4242=40, ~1751=13, ~4181=11, 914/3.1=11...(18) HA GLU 114 - QD1 LEU 396 far 0 81 0 - 4.9-14.2 HA LEU 96 - QD1 LEU 396 far 0 100 0 - 5.6-11.0 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 6.2-9.9 HA GLU 90 - QD1 LEU 396 far 0 60 0 - 6.3-17.1 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 7.5-9.9 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 8 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.5-3.3 3.7=74, 3.8/3327=34, 3.8/3413=32, 3.0/1189=31...(20) HD2 PRO 58 - QD2 LEU 96 poor 18 71 45 58 2.4-5.5 2145/1753=21, 48/240=11, 1.8/1751=10, 3.0/4178=9...(11) HD2 PRO 58 - QD2 LEU 396 poor 15 71 35 59 1.5-9.2 ~4242=23, 1.8/1751=13, 927/2.1=7, 914/3.1=7...(12) HA LEU 96 - QD2 LEU 396 far 0 100 0 - 4.2-8.8 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 5.4-13.8 HA GLU 90 - QD2 LEU 396 far 0 60 0 - 6.7-15.6 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 7.4-11.9 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 5 100 5 - 4.0-9.3 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.3-4.1 4.0=100 HA ARG 123 - QD1 LEU 122 far 5 90 5 - 4.2-6.1 HA GLN 107 - QD1 LEU 122 lone 4 89 25 17 4.0-7.7 5.3/1240=8, 4.4/3609=4, 3.0/1235=4 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 6.3-10.5 HA ARG 108 - QD1 LEU 422 far 0 100 0 - 6.9-22.2 HA3 GLY 110 - QD1 LEU 422 far 0 57 0 - 8.0-21.7 HA LEU 122 - QD1 LEU 422 far 0 100 0 - 8.2-16.7 HA3 GLY 110 - QD1 LEU 122 far 0 57 0 - 9.3-13.6 HA ARG 123 - QD1 LEU 422 far 0 90 0 - 9.4-15.2 HB2 SER 111 - QD1 LEU 122 far 0 100 0 - 9.6-13.9 HA GLN 107 - QD1 LEU 422 far 0 89 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 12 assignments used, quality = 0.65: HA ARG 123 + QD2 LEU 122 OK 45 90 65 77 2.3-6.1 3.0/3992=21, 5.4/565=14, ~3989=13, 2.5/4039=12...(15) * HA LEU 122 + QD2 LEU 122 OK 37 100 38 99 1.8-3.7 565=91, 2.9/3991=25, 3.6/3992=19, 3.0/570=19...(19) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 4.5-8.8 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 6.6-16.7 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.7-11.8 HA ARG 108 - QD2 LEU 422 far 0 100 0 - 7.7-22.1 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 7.9-11.7 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 8.6-12.2 HA LEU 122 - QD2 LEU 422 far 0 100 0 - 9.1-16.2 HA ALA 61 - QD2 LEU 122 far 0 99 0 - 9.5-16.1 HA GLN 107 - QD2 LEU 422 far 0 89 0 - 9.7-20.5 HA ARG 123 - QD2 LEU 422 far 0 90 0 - 9.9-15.4 Violated in 3 structures by 0.03 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 11 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 62 - HA2 GLY 394 far 5 99 5 - 2.6-15.9 HD3 PRO 112 - HA2 GLY 394 far 2 87 3 - 2.5-18.7 HA GLU 113 - HA2 GLY 394 far 0 97 0 - 3.9-20.0 HD3 PRO 58 - HA2 GLY 394 far 0 65 0 - 6.2-19.7 HA3 GLY 94 - HA2 GLY 394 far 0 100 0 - 6.4-21.1 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 6.5-10.2 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 8.2-13.0 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 8.3-16.2 HA VAL 104 - HA2 GLY 394 far 0 98 0 - 8.6-22.6 HA ARG 66 - HA2 GLY 394 far 0 96 0 - 9.0-18.1 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 394 far 2 100 3 - 2.0-19.4 HA LEU 62 - HA3 GLY 394 far 0 73 0 - 4.0-17.0 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.4-4.9 HA2 GLY 94 - HA3 GLY 394 far 0 100 0 - 6.4-21.1 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 7.6-11.2 HA LEU 45 - HA3 GLY 94 far 0 99 0 - 9.1-17.9 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 8 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 57 - HA3 GLY 357 far 3 100 3 - 3.1-11.8 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 5.0-15.9 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.0-8.6 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 5.7-7.6 HA LEU 118 - HA3 GLY 357 far 0 90 0 - 6.3-16.7 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 6.8-14.6 HA LEU 118 - HA3 GLY 57 far 0 90 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 57 - HA2 GLY 357 far 3 100 3 - 3.1-11.8 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.5-7.4 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 76 - HA2 GLY 39 far 0 87 0 - 7.7-20.4 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 4 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 4.0-4.0 3.8=100 QB GLU 67 - HA PRO 340 far 0 97 0 - 6.6-23.1 QB PRO 75 - HA PRO 340 far 0 78 0 - 6.9-21.4 QB PRO 75 - HA PRO 40 far 0 78 0 - 7.4-13.0 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): 4 out of 11 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 52 + HA PRO 58 OK 54 97 60 93 2.0-6.8 3.7/42=81, 2068/46=62 HA LEU 96 + HA PRO 358 OK 23 71 45 72 3.2-11.5 3341/3.6=17, 984/3.8=14, ~1183=12, 3367/3.6=12...(12) HA LEU 96 + HA PRO 58 OK 21 71 85 35 3.3-6.9 ~3333=11, 919/1605=9, ~3337=7, ~3316=5...(7) HD2 PRO 58 - HA PRO 358 poor 16 100 20 82 4.5-9.8 2.3/118=22, 832/169=19, 2180/46=18, ~2155=14...(12) HA TYR 52 - HA PRO 358 far 2 97 3 - 5.8-12.0 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.3-10.5 HA ALA 63 - HA PRO 358 far 0 97 0 - 8.9-15.7 HA GLU 114 - HA PRO 58 far 0 100 0 - 9.0-12.6 HA GLU 114 - HA PRO 358 far 0 100 0 - 9.4-15.3 HA GLN 64 - HA PRO 358 far 0 60 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 1 out of 15 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 58 - HA PRO 358 far 18 100 18 - 2.9-11.0 HD2 PRO 97 - HA PRO 58 far 15 100 15 - 3.6-8.2 HA3 GLY 94 - HA PRO 358 lone 1 65 35 6 1.3-16.6 1603/1605=3, 2134/2.3=1, 112/110=1 HD2 PRO 97 - HA PRO 358 far 0 100 0 - 5.1-11.7 HA GLU 54 - HA PRO 58 far 0 90 0 - 5.3-7.7 HA GLU 113 - HA PRO 358 far 0 89 0 - 7.0-13.8 HA GLU 113 - HA PRO 58 far 0 89 0 - 7.1-11.1 HA GLU 54 - HA PRO 358 far 0 90 0 - 7.9-11.9 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 8.0-11.0 HD3 PRO 98 - HA PRO 358 far 0 83 0 - 8.4-17.0 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 8.9-13.4 HA VAL 104 - HA PRO 58 far 0 87 0 - 9.8-12.6 HA VAL 104 - HA PRO 358 far 0 87 0 - 9.9-17.3 HD3 PRO 112 - HA PRO 58 far 0 98 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 27 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-2.3 2.3=100 HD2 PRO 97 - HG3 PRO 358 far 7 100 8 - 3.5-12.2 HD3 PRO 58 - HG3 PRO 358 far 5 100 5 - 1.4-7.3 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 4.1-17.6 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 4.1-20.1 HA GLU 54 - HG2 PRO 398 far 0 56 0 - 4.9-20.1 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 4.9-10.5 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 5.8-14.2 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.1-9.4 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.2-10.0 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 6.2-12.1 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 6.7-15.9 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 6.8-19.7 HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 7.1-18.1 HA VAL 104 - HG2 PRO 398 far 0 53 0 - 7.2-21.8 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.2-7.6 HD3 PRO 98 - HG2 PRO 398 far 0 50 0 - 7.3-24.3 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 7.6-11.2 HD3 PRO 58 - HG2 PRO 398 far 0 69 0 - 7.6-21.0 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 8.0-17.2 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 8.1-12.7 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 8.9-14.4 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 9.3-15.6 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 9.9-12.9 HD2 PRO 126 - HG2 PRO 398 far 0 66 0 - 9.9-24.3 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 10.0-22.5 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 14 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 96 - HG3 PRO 358 poor 19 71 40 66 2.4-12.3 ~4242=26, 3341/2.3=12, 3344/1.8=7, ~3336=7...(17) HD2 PRO 58 - HG3 PRO 358 far 8 100 8 - 3.0-7.2 HA TYR 52 - HG3 PRO 358 far 5 97 5 - 3.8-14.0 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 4.5-10.1 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 5.6-9.9 HA GLU 114 - HG2 PRO 398 far 0 68 0 - 6.5-26.4 HD2 PRO 58 - HG2 PRO 398 far 0 69 0 - 7.2-19.4 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.1-11.8 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 8.3-12.4 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.4-8.7 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 8.6-12.2 HA LEU 96 - HG2 PRO 398 far 0 41 0 - 8.9-19.7 HA TYR 52 - HG2 PRO 98 far 0 63 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 + HG3 PRO 358 OK 21 100 35 60 2.8-8.9 118=18, 169/5.0=10, ~4261=8, ~2155=8...(12) HA GLU 125 - HG2 PRO 98 far 0 48 0 - 7.5-16.1 HA GLU 125 - HG2 PRO 398 far 0 48 0 - 8.9-24.4 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): 1 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 - HD2 PRO 58 far 15 98 15 - 2.4-8.1 HG2 PRO 58 - HD2 PRO 358 far 10 100 10 - 3.2-8.6 QG GLU 54 - HD2 PRO 358 far 2 100 3 - 4.2-12.8 HB VAL 119 - HD2 PRO 358 far 2 98 3 - 3.3-12.9 HG2 PRO 97 - HD2 PRO 358 far 2 76 3 - 4.2-14.1 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 4.6-10.0 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 4.7-8.2 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 58 - HD2 PRO 358 far 10 100 10 - 3.0-7.2 HG2 PRO 98 - HD2 PRO 358 far 0 99 0 - 7.2-19.4 HG3 GLU 113 - HD2 PRO 358 far 0 60 0 - 8.6-16.3 HG3 GLU 113 - HD2 PRO 58 far 0 60 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 71 - HA PRO 375 far 4 81 5 - 4.1-17.2 HB3 SER 79 - HA PRO 75 far 2 100 3 - 5.0-7.0 HA GLN 71 - HA PRO 75 far 0 81 0 - 5.2-10.0 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 5.9-12.7 HB3 SER 79 - HA PRO 375 far 0 100 0 - 8.4-17.1 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 2 out of 7 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 74 + HA PRO 75 OK 34 89 40 96 2.3-6.8 2653/4.8=55, 1270/6.0=49, 7.0=42, 2701/2.2=22...(10) HD3 ARG 70 - HA PRO 75 far 12 93 13 - 4.6-9.5 HD3 ARG 70 - HA PRO 375 far 2 93 3 - 4.2-15.5 QD ARG 74 - HA PRO 375 far 0 89 0 - 6.6-14.6 HD3 PRO 75 - HA PRO 375 far 0 100 0 - 6.9-12.5 HD2 ARG 44 - HA PRO 375 far 0 100 0 - 9.6-24.3 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 4.11 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 6.9-12.5 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 4.21 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 75 - HD2 PRO 375 far 0 100 0 - 5.9-12.7 Violated in 0 structures by 0.00 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 QB PRO 75 - HD3 PRO 375 far 0 100 0 - 6.2-12.0 HG3 PRO 40 - HD3 PRO 375 far 0 78 0 - 6.9-22.5 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 7.9-12.2 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 83 99 85 99 2.2-4.8 2.5/2688=57, 2.5/2678=43, 2583=41, ~2687=32...(20) QB GLU 76 + HD3 PRO 75 OK 27 100 33 84 3.9-5.8 3.1/311=38, ~310=29, ~2719=26, 7.1=16...(9) QB ARG 70 - HD3 PRO 375 far 5 99 5 - 2.8-11.6 QG PRO 75 - HD3 PRO 375 far 0 100 0 - 4.8-11.5 QB GLU 76 - HD3 PRO 375 far 0 100 0 - 6.1-10.1 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 6.8-10.8 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.5-9.5 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 7.7-16.4 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 109 - HA PRO 409 far 0 100 0 - 6.8-27.7 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 1 out of 5 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 poor 14 92 23 69 4.8-6.1 6.0=45, 3644/7.9=18, 8.1/3711=18, 3643/7.9=9 HG LEU 89 - HA PRO 109 far 0 89 0 - 7.1-10.7 HB2 ARG 108 - HA PRO 409 far 0 92 0 - 7.7-32.0 HG3 PRO 109 - HA PRO 409 far 0 100 0 - 8.8-25.5 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.3-11.1 HB3 PRO 109 - HA PRO 409 far 0 100 0 - 9.3-25.0 HG LEU 96 - HA PRO 109 far 0 96 0 - 9.4-14.5 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): 2 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 69 99 73 97 4.4-4.9 5.3=47, 3.6/3803=40, 3837/3745=32, 3801/2.3=30...(12) HA3 GLY 94 - HA PRO 412 far 15 87 18 - 2.4-17.4 HA GLU 113 - HA PRO 412 lone 5 99 28 19 3.4-12.5 3837/3745=9, 4156/3746=6, 3836/2289=2, 107/108=2 HA LEU 62 - HA PRO 112 far 2 71 3 - 3.1-7.4 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 6.7-15.1 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 7.2-10.8 HD3 PRO 112 - HA PRO 412 far 0 100 0 - 7.3-14.3 HA LEU 62 - HA PRO 412 far 0 71 0 - 7.6-11.4 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.6-8.2 HD2 PRO 97 - HA PRO 412 far 0 96 0 - 7.8-16.2 HA ARG 66 - HA PRO 112 far 0 99 0 - 8.1-11.9 HA2 GLY 110 - HA PRO 412 far 0 95 0 - 8.7-20.7 HA VAL 104 - HA PRO 112 far 0 98 0 - 8.9-12.2 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 9.1-12.5 HA ARG 48 - HA PRO 112 far 0 63 0 - 9.1-15.0 HA GLU 81 - HA PRO 112 far 0 65 0 - 9.3-14.2 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 4.1-4.1 3.6=100 HD2 PRO 112 - HA PRO 412 far 0 100 0 - 6.8-14.7 HA GLN 64 - HA PRO 412 far 0 95 0 - 9.3-17.8 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 12 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 93 - HA PRO 412 far 6 78 8 - 1.3-17.0 HB3 GLU 113 - HA PRO 412 lone 0 97 25 2 3.4-14.7 3.0/1035=1 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 4.6-6.8 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 4.7-7.2 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.0-8.2 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.1-8.1 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.3-6.6 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 6.8-11.6 QB ALA 61 - HA PRO 412 far 0 92 0 - 7.6-11.1 HG LEU 118 - HA PRO 412 far 0 68 0 - 9.1-16.6 HB3 PRO 109 - HA PRO 412 far 0 78 0 - 9.3-17.8 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.26 A increased from 4.01 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 112 - HA PRO 412 far 3 100 3 - 4.8-12.4 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 5.5-10.1 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 6.8-13.2 HG LEU 87 - HA PRO 112 far 0 95 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 17 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 59 - HB3 PRO 412 far 2 96 3 - 3.2-12.9 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 4.3-8.8 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 5.0-9.7 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 5.3-9.6 HB2 GLU 60 - HB3 PRO 412 far 0 63 0 - 5.5-16.7 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.2-7.5 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 6.7-9.1 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.9-9.5 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 7.4-14.7 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 8.0-11.3 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 8.3-15.0 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 8.5-14.6 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 8.5-11.9 HG2 PRO 109 - HB3 PRO 412 far 0 99 0 - 9.5-17.9 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.6-13.2 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 1 out of 12 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLN 91 - HB3 PRO 412 poor 19 97 20 - 2.8-15.5 HA PHE 92 - HB3 PRO 112 far 12 95 13 - 3.3-7.5 HA PHE 92 - HB3 PRO 412 far 5 95 5 - 3.4-11.0 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 5.0-8.3 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 5.1-12.4 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.4-7.0 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 6.5-9.0 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 6.8-11.6 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 8.7-13.9 HB3 SER 111 - HB3 PRO 412 far 0 93 0 - 9.3-15.8 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 11 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLN 91 - HG2 PRO 412 far 12 97 13 - 1.7-17.7 HA PHE 92 - HG2 PRO 412 far 2 95 3 - 3.9-13.6 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.2-6.3 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 5.8-9.8 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 6.0-12.6 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 6.2-9.6 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 6.7-13.0 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 8.0-11.2 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 8.7-12.1 HB3 SER 111 - HG2 PRO 412 far 0 93 0 - 9.2-17.3 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HG3 PRO 412 far 0 100 0 - 5.7-11.6 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 6.9-12.1 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 4.07 A increased from 3.83 A): 1 out of 12 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLN 91 - HG3 PRO 412 far 7 97 8 - 1.7-17.6 HA PHE 92 - HG3 PRO 412 far 2 95 3 - 3.4-14.0 HA PHE 92 - HG3 PRO 112 far 2 95 3 - 4.7-9.7 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 4.8-12.4 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.4-6.3 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 6.6-12.1 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 6.6-12.0 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.7-9.4 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 7.2-13.2 HB3 SER 111 - HG3 PRO 412 far 0 93 0 - 7.9-16.7 HA GLN 105 - HG3 PRO 412 far 0 99 0 - 9.6-22.4 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 98 - HA PRO 126 far 2 99 3 - 4.0-17.1 QB ARG 123 - HA PRO 126 far 2 99 3 - 4.2-9.8 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 6.1-13.8 QB ARG 123 - HA PRO 426 far 0 99 0 - 6.9-22.7 HB3 PRO 98 - HA PRO 426 far 0 99 0 - 8.5-26.9 HB VAL 104 - HA PRO 126 far 0 90 0 - 9.1-17.4 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 99 - HA PRO 126 far 12 78 15 - 3.2-11.9 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.1 QB GLN 105 - HA PRO 426 far 0 65 0 - 5.2-27.7 QB GLN 105 - HA PRO 126 far 0 65 0 - 7.5-18.3 HB2 GLN 101 - HA PRO 126 far 0 97 0 - 7.6-16.3 HG3 GLN 101 - HA PRO 126 far 0 92 0 - 9.0-18.1 HB2 GLU 125 - HA PRO 426 far 0 98 0 - 9.1-27.0 QG PRO 126 - HA PRO 426 far 0 100 0 - 9.9-27.1 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 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 0 90 0 - 3.3-4.1 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.7-7.2 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 5.8-13.3 HG2 PRO 97 - HB2 PRO 409 far 0 59 0 - 6.9-18.0 QG GLU 99 - HB2 PRO 409 far 0 64 0 - 7.3-17.3 QG GLU 125 - HB3 PRO 426 far 0 99 0 - 7.4-25.1 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 8.3-16.6 QB GLN 107 - HB2 PRO 409 far 0 90 0 - 8.6-22.8 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 9.0-18.4 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 8 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 11 90 13 - 3.2-7.1 HD3 PRO 98 - QG PRO 126 far 0 95 0 - 6.5-17.6 HA VAL 104 - QG PRO 426 far 0 71 0 - 7.9-25.1 HA GLU 54 - QG PRO 126 far 0 98 0 - 7.9-18.0 QA GLY 128 - QG PRO 426 far 0 90 0 - 8.5-28.5 HD2 PRO 97 - QG PRO 126 far 0 100 0 - 9.1-17.4 HA VAL 104 - QG PRO 126 far 0 71 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100 HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100 Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100 Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A): 1 out of 14 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 412 far 0 87 0 - 3.2-14.5 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 3.5-7.1 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 5.3-8.9 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 5.9-9.1 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 7.5-14.8 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 8.0-11.6 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 8.1-10.5 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 8.5-17.2 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.6-12.9 HG3 GLU 76 - HB3 PRO 38 far 0 89 0 - 8.7-19.4 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 8.7-12.3 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 8.8-12.5 HG3 GLU 76 - HB3 PRO 338 far 0 89 0 - 9.4-25.8 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 95 - HB2 PRO 412 far 0 57 0 - 4.5-16.9 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 6.1-16.1 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 7.5-11.3 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 7.8-13.8 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 9 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 58 - HA PRO 398 far 0 83 0 - 5.5-20.6 HD2 PRO 97 - HA PRO 398 far 0 89 0 - 5.7-19.0 HA GLU 54 - HA PRO 398 far 0 100 0 - 5.8-20.7 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.0-7.1 QA GLY 128 - HA PRO 98 far 0 100 0 - 7.1-20.1 HD3 PRO 98 - HA PRO 398 far 0 100 0 - 7.7-23.7 HD2 PRO 126 - HA PRO 98 far 0 95 0 - 8.8-17.5 HA GLU 54 - HA PRO 98 far 0 100 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 4.10 A increased from 3.28 A): 1 out of 10 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 LEU 118 - HA PRO 398 far 8 85 10 - 3.0-22.8 HG3 PRO 97 - HA PRO 398 far 2 100 3 - 3.8-19.2 QB GLU 114 - HA PRO 398 far 0 96 0 - 5.7-22.8 QB GLN 105 - HA PRO 98 far 0 99 0 - 6.2-8.6 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.8-6.9 HB3 PRO 58 - HA PRO 398 far 0 65 0 - 8.0-18.2 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 8.1-14.9 HG3 PRO 98 - HA PRO 398 far 0 100 0 - 8.7-26.4 QB GLN 59 - HA PRO 398 far 0 99 0 - 8.9-20.5 Violated in 0 structures by 0.00 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 15 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 QB ARG 123 - HA PRO 398 far 2 92 3 - 3.4-21.6 QB GLU 54 - HA PRO 398 far 0 60 0 - 4.9-19.2 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.5-8.9 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 6.6-23.0 HB VAL 104 - HA PRO 398 far 0 76 0 - 7.0-21.9 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.4-12.1 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.4-9.9 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 7.4-18.5 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 7.6-22.4 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.2-12.0 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 8.6-16.0 QB ARG 123 - HA PRO 98 far 0 92 0 - 8.7-12.0 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 9.3-26.7 HB2 GLU 113 - HA PRO 398 far 0 63 0 - 9.4-26.2 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 58 - HA PRO 398 far 0 99 0 - 6.6-18.3 HG3 PRO 58 - HA PRO 98 far 0 99 0 - 8.2-16.6 HG2 PRO 98 - HA PRO 398 far 0 100 0 - 8.9-25.4 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 13 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 58 - HD3 PRO 397 poor 17 100 33 52 2.9-14.3 4242/4.5=27, 2161/241=10, 3341/3.8=7, 1751/3327=7...(8) HA GLU 54 - HD3 PRO 397 far 2 95 3 - 3.1-14.4 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 4.1-6.9 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 5.4-10.4 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.4-5.9 HA GLU 113 - HD3 PRO 397 far 0 83 0 - 5.6-18.1 HD3 PRO 98 - HD3 PRO 397 far 0 89 0 - 5.8-17.6 HD2 PRO 97 - HD3 PRO 397 far 0 100 0 - 7.0-12.8 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 8.7-18.2 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.7-10.5 HD2 PRO 126 - HD3 PRO 97 far 0 100 0 - 8.8-16.6 HA VAL 104 - HD3 PRO 397 far 0 81 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 6.6-11.7 HD3 PRO 97 - HD2 PRO 397 far 0 100 0 - 7.0-12.8 QD ARG 124 - HD2 PRO 97 far 0 92 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 14 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.2-2.7 2.5=100 HD3 PRO 58 - HA PRO 397 poor 18 100 25 73 3.9-17.9 4242/5.8=52, 2162/5.9=13, 1108/3.6=13, 3341/4.8=13...(6) HD2 PRO 97 - HA PRO 397 far 10 100 10 - 4.1-16.6 HA GLU 54 - HA PRO 397 lone 0 95 35 1 2.1-17.4 HA GLU 54 - HA PRO 97 far 0 95 0 - 6.0-9.3 HA GLU 113 - HA PRO 397 far 0 83 0 - 6.1-21.5 HD3 PRO 98 - HA PRO 397 far 0 89 0 - 7.3-21.5 QA GLY 128 - HA PRO 97 far 0 83 0 - 7.7-20.7 HA VAL 104 - HA PRO 397 far 0 81 0 - 7.8-19.2 HA2 GLY 110 - HA PRO 397 far 0 100 0 - 8.6-23.7 HD3 PRO 112 - HA PRO 397 far 0 96 0 - 9.3-21.8 HD2 PRO 126 - HA PRO 97 far 0 100 0 - 9.4-18.6 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 9.4-13.6 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 6 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 97 - HA PRO 397 far 10 100 10 - 4.9-16.4 QD ARG 103 - HA PRO 97 far 0 99 0 - 7.8-11.5 QD ARG 103 - HA PRO 397 far 0 99 0 - 9.0-19.7 QD ARG 124 - HA PRO 397 far 0 92 0 - 9.1-22.3 QD ARG 124 - HA PRO 97 far 0 92 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 97 - HA PRO 397 far 0 100 0 - 6.2-19.7 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 4 out of 13 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 99 + HA PRO 97 OK 61 97 65 98 5.0-6.2 3.2/1190=73, ~3444=47, ~3445=45, ~465=42...(6) HB2 GLN 101 + HA PRO 97 OK 46 78 85 70 3.6-5.0 3506/6.4=35, 3507/6.4=30, 1184/5.7=16, 3316/6.1=14 HG3 GLN 101 + HA PRO 97 OK 28 87 38 86 3.5-7.6 4092/6.4=40, 4101/5.7=39, 4094/4.5=30, 4090/6.1=29...(7) HB3 PRO 97 - HA PRO 397 far 5 100 5 - 5.1-19.1 QB GLU 54 - HA PRO 97 far 2 89 3 - 6.0-8.8 QB GLU 54 - HA PRO 397 lone 0 89 35 1 1.4-16.3 HB2 GLU 113 - HA PRO 397 far 0 87 0 - 7.4-23.7 QB GLU 99 - HA PRO 397 far 0 97 0 - 7.5-18.5 HB2 GLN 101 - HA PRO 397 far 0 78 0 - 8.3-19.0 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 8.3-17.1 HB3 GLU 60 - HA PRO 397 far 0 57 0 - 9.0-22.0 HG3 GLN 101 - HA PRO 397 far 0 87 0 - 9.0-20.0 Violated in 0 structures by 0.00 A. Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 2 out of 14 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.4-4.7 4.6=100 HG3 PRO 97 - HA PRO 397 far 18 100 18 - 3.8-17.1 HB2 LEU 118 - HA PRO 397 far 6 81 8 - 5.9-21.4 QB GLU 114 - HA PRO 397 far 2 93 3 - 3.1-21.1 HB3 PRO 58 - HA PRO 397 far 2 71 3 - 5.8-15.3 HG3 PRO 98 - HA PRO 397 far 0 100 0 - 6.2-24.2 HG2 PRO 109 - HA PRO 397 far 0 99 0 - 6.7-19.3 QB GLN 59 - HA PRO 397 far 0 97 0 - 6.8-18.0 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 7.1-12.5 HB2 GLU 60 - HA PRO 397 far 0 68 0 - 7.6-20.3 HB2 GLU 60 - HA PRO 97 far 0 68 0 - 9.0-14.5 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.1-11.8 HB2 PRO 112 - HA PRO 397 far 0 100 0 - 9.3-20.3 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 1 out of 11 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 PRO 58 - HA PRO 397 poor 17 76 23 - 4.6-17.0 QG GLU 54 - HA PRO 97 poor 16 83 63 31 4.1-7.7 3380/3.6=20, 2188/3.6=9, 3390/2.3=5 HG2 PRO 97 - HA PRO 397 far 10 100 10 - 5.5-17.6 HB VAL 119 - HA PRO 397 far 9 93 10 - 4.9-16.3 HG3 GLU 114 - HA PRO 397 far 2 93 3 - 2.2-22.7 QB GLN 107 - HA PRO 397 far 2 92 3 - 5.5-19.1 QG GLU 54 - HA PRO 397 lone 0 83 30 1 1.9-16.2 QG GLU 125 - HA PRO 97 far 0 83 0 - 7.2-15.8 HB VAL 119 - HA PRO 97 far 0 93 0 - 7.4-9.4 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 9.5-13.1 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 2.3-2.8 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 5.10 A increased from 4.54 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 44 + HA ARG 44 OK 100 100 100 100 3.3-5.5 5.2=92, 1834/3.0=64, ~705=49, ~709=42...(11) HB2 CYS 69 + HA ARG 44 OK 27 99 68 40 4.0-6.7 312/1843=25, 6.0/1152=9, 1813/3.0=7, 6.8/2497=5 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.4-9.9 HD3 ARG 44 - HA ARG 344 far 0 100 0 - 8.8-19.1 HG2 MET 83 - HA ARG 44 far 0 95 0 - 9.4-14.5 HB2 CYS 69 - HA ARG 344 far 0 99 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 1.7-5.0 5.2=100 HD3 ARG 70 - HA ARG 344 far 0 85 0 - 6.0-22.5 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 7.3-11.8 QD ARG 74 - HA ARG 44 far 0 96 0 - 7.3-12.1 HD3 PRO 75 - HA ARG 344 far 0 100 0 - 8.5-20.5 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 8.6-11.6 HD2 ARG 44 - HA ARG 344 far 0 100 0 - 8.7-20.1 QD ARG 74 - HA ARG 344 far 0 96 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 5.6-8.4 QD1 LEU 73 - HA ARG 344 far 0 93 0 - 7.9-11.2 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.9-11.9 HB3 ARG 44 - HA ARG 344 far 0 100 0 - 9.9-18.5 QD2 LEU 62 - HA ARG 344 far 0 98 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 LEU 68 + HA ARG 44 OK 26 95 68 41 2.8-5.9 2524/1843=20, 3.1/2497=9, 3.1/2507=7, 6.0/1149=6 HG3 ARG 70 - HA ARG 344 far 2 68 3 - 5.1-20.9 HB3 LEU 68 - HA ARG 344 far 0 95 0 - 7.4-17.5 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.7-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.3-3.6 4.0=100 QD2 LEU 65 - HA ARG 44 far 2 99 3 - 5.2-8.7 QD2 LEU 65 - HA ARG 344 far 0 99 0 - 8.9-14.4 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 3 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.3 3.3=100 HA GLN 71 - QG ARG 46 far 0 100 0 - 8.0-11.4 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.0-15.8 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.81 A increased from 3.39 A): 1 out of 13 assignments used, quality = 0.97: * HA ARG 46 + QD ARG 46 OK 97 100 100 97 3.2-3.9 53=72, 2.9/661=57, ~664=37, ~1961=31...(6) HA ILE 100 - QD ARG 103 poor 12 53 23 - 2.3-5.7 QA GLY 106 - QD ARG 103 far 6 55 10 - 3.5-6.1 QA GLY 121 - QD ARG 403 far 2 97 3 - 4.1-20.6 QA GLY 127 - QD ARG 103 far 2 90 3 - 2.8-13.6 QA GLY 127 - QD ARG 403 far 0 90 0 - 4.8-21.4 QA GLY 121 - QD ARG 103 far 0 97 0 - 5.8-9.3 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.1-8.3 HA GLN 71 - QD ARG 46 far 0 100 0 - 6.9-10.3 HA GLN 59 - QD ARG 403 far 0 66 0 - 8.6-20.6 HA GLN 59 - QD ARG 103 far 0 66 0 - 8.7-17.5 HA GLN 105 - QD ARG 403 far 0 95 0 - 9.1-26.1 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.9-16.5 Violated in 2 structures by 0.01 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 4.25 A increased from 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-4.5 1185=100, 744/3.0=53, 2.5/1350=47, ~747=40...(8) QD ARG 48 - HA ARG 348 far 0 100 0 - 7.6-20.4 Violated in 4 structures by 0.03 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 9 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.2-8.6 HG LEU 87 - HA ARG 48 far 0 68 0 - 7.4-11.2 HG LEU 86 - HA ARG 48 far 0 76 0 - 7.4-13.9 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 8.0-15.2 QB ARG 48 - HA ARG 348 far 0 100 0 - 8.7-20.4 HG LEU 87 - HA ARG 348 far 0 68 0 - 8.9-14.2 QB LEU 84 - HA ARG 48 far 0 65 0 - 9.2-13.1 QB LEU 84 - HA ARG 348 far 0 65 0 - 9.6-16.3 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 10 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-3.4 3.4=100 QG ARG 66 - HA ARG 348 far 10 65 15 - 1.4-18.6 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.7-8.4 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.3-8.2 HG LEU 45 - HA ARG 48 far 0 100 0 - 6.8-8.5 QB ALA 95 - HA ARG 348 far 0 99 0 - 6.9-13.4 QB ALA 43 - HA ARG 48 far 0 98 0 - 8.0-9.2 QG ARG 48 - HA ARG 348 far 0 100 0 - 8.3-19.1 QG ARG 66 - HA ARG 48 far 0 65 0 - 8.6-11.6 QB ALA 43 - HA ARG 348 far 0 98 0 - 9.1-18.1 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.2-3.4 3.4=100 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 7.2-17.9 HA ARG 48 - QG ARG 348 far 0 100 0 - 8.3-19.1 HA2 GLY 110 - QG ARG 48 far 0 92 0 - 8.4-23.1 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 PRO 112 - QB ARG 48 far 0 63 0 - 8.1-16.5 HA ARG 48 - QB ARG 348 far 0 100 0 - 8.7-20.4 HA2 GLY 110 - QB ARG 48 far 0 92 0 - 8.9-21.8 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.14 A increased from 3.89 A): 1 out of 4 assignments used, quality = 0.99: * HA ARG 48 + QD ARG 48 OK 99 100 100 99 2.0-4.5 1173=92, 3.0/744=50, 1350/2.5=44, ~747=38...(8) HA ARG 48 - QD ARG 348 far 0 100 0 - 7.6-20.4 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 8.3-18.0 HA2 GLY 110 - QD ARG 48 far 0 92 0 - 8.9-23.4 Violated in 4 structures by 0.06 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 4.05 A increased from 3.81 A): 2 out of 6 assignments used, quality = 0.97: HD3 PRO 75 + HA ARG 70 OK 91 93 98 100 2.1-4.2 2688=87, 1.8/2687=59, 2704/314=45, 4315/2996=44...(15) * HD3 ARG 70 + HA ARG 70 OK 65 100 65 100 2.6-5.0 3.0/1193=65, 1.8/214=52, 3.0/213=49, 5.2=49...(13) HD3 PRO 75 - HA ARG 370 far 5 93 5 - 3.7-13.1 HD3 ARG 70 - HA ARG 370 far 3 100 3 - 3.5-15.8 HD2 ARG 44 - HA ARG 370 far 0 85 0 - 5.4-20.7 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.1-3.7 3.9=88, 213/1.8=55, 2996/2574=45, 3.0/2607=44...(13) HA ARG 70 - HG2 ARG 370 far 4 78 5 - 3.4-13.8 Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 15 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-3.7 1193=96, 1.8/213=54, 2574/2996=45, 2607/3.0=43...(13) QB LEU 84 + HA ARG 70 OK 30 97 35 89 2.9-6.4 2.3/2996=61, 4249/3.0=42, ~2573=20, ~4321=16...(6) ?HB3 LEU 73 - HA ARG 70 poor 14 29 48 - 3.2-5.9 HG2 ARG 70 - HA ARG 370 far 5 100 5 - 3.4-13.8 QE MET 83 - HA ARG 70 far 5 60 8 - 3.3-5.9 QD LYS 80 - HA ARG 70 far 0 100 0 - 4.8-9.9 QB LEU 84 - HA ARG 370 far 0 97 0 - 5.7-10.4 QE MET 83 - HA ARG 370 far 0 60 0 - 6.0-11.4 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 6.4-18.8 QD LYS 80 - HA ARG 370 far 0 100 0 - 7.9-15.6 HG2 ARG 78 - HA ARG 370 far 0 73 0 - 8.2-17.2 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 8.7-12.2 HB2 LEU 45 - HA ARG 370 far 0 97 0 - 9.2-23.4 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 ARG 70 - HA ARG 378 far 0 100 0 - 8.2-20.8 HB3 ARG 78 - HA ARG 378 far 0 100 0 - 8.7-17.0 HG3 ARG 70 - HA ARG 78 far 0 100 0 - 9.6-13.2 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 5 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-3.8 3.8=100 HB3 LYS 80 - HA ARG 378 far 0 85 0 - 6.2-18.0 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 6.8-9.3 HG3 ARG 78 - HA ARG 378 far 0 100 0 - 7.2-16.5 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 1.5-4.0 4.4=100 QD ARG 123 - HA ARG 423 far 0 100 0 - 6.5-14.5 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 6 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 - 4.3-5.4 HA ARG 123 - QB ARG 423 far 0 100 0 - 7.4-16.3 HA ARG 108 - QB ARG 423 far 0 97 0 - 8.4-24.0 HA LEU 122 - QB ARG 423 far 0 90 0 - 8.8-17.8 HA GLN 107 - QB ARG 423 far 0 100 0 - 8.9-22.1 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 423 far 3 100 3 - 3.7-14.7 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 4.1-9.3 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 6.2-18.6 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 6 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG2 ARG 423 far 0 100 0 - 3.9-13.7 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 5.0-8.4 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 7.6-10.9 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 7.7-18.9 HB2 TRP 72 - HG LEU 386 far 0 90 0 - 9.9-17.6 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 12 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 6 78 8 - 3.1-8.6 HB3 PRO 98 - HA ARG 423 far 2 92 3 - 3.4-22.8 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 4.8-20.3 HB VAL 104 - HA ARG 123 far 0 99 0 - 6.4-10.2 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 7.2-12.1 QB ARG 123 - HA ARG 423 far 0 100 0 - 7.4-16.3 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 7.5-10.7 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 8.2-12.8 HG LEU 93 - HA ARG 423 far 0 76 0 - 8.9-22.5 HB2 GLU 53 - HA ARG 123 far 0 100 0 - 9.0-14.2 HB VAL 104 - HA ARG 423 far 0 99 0 - 9.6-20.0 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.79 A increased from 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-3.7 3.7=100 HB ILE 100 + HA ARG 123 OK 63 99 90 71 2.4-5.0 3.2/3484=27, ~4039=26, 2.1/4021=20, 1301/3.0=14...(8) HG2 ARG 103 - HA ARG 123 poor 19 97 20 - 2.4-7.5 HB2 LEU 122 - HA ARG 123 poor 17 68 25 - 4.0-5.9 HB3 ARG 124 - HA ARG 123 far 8 76 10 - 3.8-6.4 HG2 ARG 123 - HA ARG 423 far 0 100 0 - 6.5-17.7 Violated in 0 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.73 A increased from 3.31 A): 1 out of 4 assignments used, quality = 0.99: * HG3 ARG 123 + HA ARG 123 OK 99 100 100 99 2.1-3.6 3.7=99 HG3 ARG 103 - HA ARG 123 poor 20 98 20 - 3.0-7.8 HG3 ARG 123 - HA ARG 423 far 0 100 0 - 6.3-18.6 HG3 ARG 103 - HA ARG 423 far 0 98 0 - 9.5-20.2 Violated in 0 structures by 0.00 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 1.5-4.0 4.4=73, 4034/2.5=70, 1232/2.5=69, 3.0/612=47...(14) HA LEU 122 - QD ARG 123 far 0 90 0 - 4.7-6.8 HA ARG 123 - QD ARG 423 far 0 100 0 - 6.5-14.5 HA LEU 122 - QD ARG 423 far 0 90 0 - 8.8-16.2 HA ARG 108 - QD ARG 423 far 0 97 0 - 9.7-22.6 HA ALA 61 - QD ARG 123 far 0 97 0 - 9.7-13.7 Violated in 4 structures by 0.01 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 4.6-7.8 HB ILE 100 - HA ARG 124 far 0 90 0 - 6.4-9.1 HG2 ARG 123 - HA ARG 424 far 0 76 0 - 9.4-21.2 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.2 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 3.2-4.3 574=94, 573/2.1=92, 3.0/4051=88, 3.0/4052=86...(8) Violated in 1 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 2.2-4.2 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-3.8 3.8=100 HD3 PRO 75 - HA ARG 374 far 4 89 5 - 2.7-11.8 QD ARG 74 - HA ARG 374 far 0 100 0 - 5.6-13.3 HD2 ARG 44 - HA ARG 374 far 0 96 0 - 5.9-20.6 HD2 ARG 44 - HA ARG 74 far 0 96 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 8 assignments used, quality = 0.92: * QG ARG 74 + HA ARG 74 OK 92 100 100 92 2.1-2.8 3.4=80, 2.1/2653=40, ~1270=22, ~994=9...(6) QG ARG 74 - HA ARG 374 far 0 100 0 - 4.0-12.1 QB ALA 43 - HA ARG 74 far 0 76 0 - 6.0-8.6 QG ARG 66 - HA ARG 74 far 0 100 0 - 6.6-10.7 QG ARG 66 - HA ARG 374 far 0 100 0 - 7.2-14.6 QB ALA 43 - HA ARG 374 far 0 76 0 - 8.7-15.7 Violated in 2 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 15 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.3 3.2=100 HG LEU 84 - QD ARG 74 far 14 81 18 - 1.7-9.5 QE MET 83 - QD ARG 74 far 9 73 13 - 2.2-5.9 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 5.0-10.6 HB3 ARG 74 - QD ARG 374 far 0 100 0 - 5.2-14.4 HG LEU 86 - QD ARG 74 far 0 99 0 - 5.4-12.4 HB3 GLU 41 - QD ARG 374 far 0 100 0 - 5.6-22.3 QE MET 83 - QD ARG 374 far 0 73 0 - 6.6-11.7 HG2 ARG 78 - QD ARG 374 far 0 60 0 - 6.7-17.1 HG LEU 87 - QD ARG 74 far 0 97 0 - 7.2-11.6 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 7.5-14.9 HG LEU 84 - QD ARG 374 far 0 81 0 - 8.0-14.8 HG3 PRO 112 - QD ARG 74 far 0 73 0 - 8.2-18.3 HG LEU 87 - QD ARG 374 far 0 97 0 - 8.6-13.8 HG LEU 86 - QD ARG 374 far 0 99 0 - 8.9-18.4 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 = 0.96: * HB2 ARG 74 + QD ARG 74 OK 96 100 100 96 1.9-3.1 3.2=91, 3.0/2653=33, ~1265=22, 3.9/994=13...(6) HB3 GLU 81 - QD ARG 74 far 0 87 0 - 4.3-14.9 HB2 ARG 74 - QD ARG 374 far 0 100 0 - 6.1-14.5 QB ARG 46 - QD ARG 74 far 0 100 0 - 7.7-12.6 HB2 LEU 65 - QD ARG 74 far 0 71 0 - 8.6-15.3 Violated in 0 structures by 0.00 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-4.1 3636=91, 1.8/3635=83, 3641/3.0=67, ~3644=44 HD3 ARG 108 - HA GLN 107 far 6 61 10 - 4.3-8.2 HD3 ARG 108 - HA GLN 407 far 0 61 0 - 8.8-35.8 Violated in 4 structures by 0.01 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 9 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-3.8 3635=100, 1.8/1273=88, 3644/3.0=80, ~3641=53 HD2 ARG 108 - HA GLN 107 far 11 61 18 - 4.4-7.4 HB2 PHE 50 - HA ALA 61 far 10 67 15 - 4.1-7.2 HB2 PHE 50 - HA ALA 361 far 2 67 3 - 4.2-16.3 QD ARG 103 - HA GLN 107 far 1 33 3 - 4.8-9.6 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 6.1-10.5 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.2-12.0 HD2 ARG 108 - HA GLN 407 far 0 61 0 - 8.8-34.6 HB2 PHE 47 - HA ALA 361 far 0 75 0 - 9.1-16.8 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 far 11 61 18 - 4.1-5.8 QB GLN 91 - HA ALA 361 far 3 46 8 - 3.7-15.1 QB GLN 91 - HA ALA 61 far 0 46 0 - 5.4-9.7 HG LEU 89 - HA ARG 108 far 0 78 0 - 8.2-13.2 HB3 LEU 87 - HA ALA 361 far 0 55 0 - 9.2-19.1 HB3 ARG 108 - HA ARG 408 far 0 100 0 - 9.4-34.7 HG LEU 89 - HA ALA 361 far 0 51 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 1 out of 15 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 108 - HA GLN 107 poor 15 61 48 52 3.9-5.7 3648=24, 1.8/3647=16, 3644/8.2=9, 8.6/508=7...(6) HG3 PRO 109 - HA ARG 108 far 9 92 10 - 4.2-5.0 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.3-6.0 HB2 LEU 62 - HA ALA 361 far 0 69 0 - 5.6-13.0 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 5.7-11.1 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.1-7.4 QB ARG 48 - HA ALA 361 far 0 57 0 - 6.6-18.3 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 6.8-10.6 QB ARG 48 - HA ALA 61 far 0 57 0 - 8.5-11.9 HG3 PRO 109 - HA ARG 408 far 0 92 0 - 8.5-28.6 HB2 ARG 108 - HA GLN 407 far 0 61 0 - 9.0-34.6 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.6-14.1 HB3 GLU 53 - HA ALA 361 far 0 42 0 - 10.0-18.4 QB LEU 84 - HA ALA 61 far 0 71 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 15 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.0 3.4=100 QB ALA 63 - HA ALA 361 poor 15 53 28 - 2.5-13.0 QB ALA 117 - HA ARG 408 far 12 99 13 - 2.6-20.4 QG ARG 108 - HA GLN 107 far 5 61 8 - 3.5-6.0 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.3-5.4 QB ALA 117 - HA GLN 407 far 0 59 0 - 5.1-20.1 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 6.7-12.0 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 7.3-11.8 QB ALA 117 - HA ALA 361 far 0 73 0 - 7.4-15.2 QG ARG 108 - HA GLN 407 far 0 61 0 - 7.7-31.6 HB2 LEU 96 - HA ALA 361 far 0 62 0 - 7.7-15.8 QB ALA 117 - HA GLN 107 far 0 59 0 - 7.9-9.2 QB ALA 117 - HA ALA 61 far 0 73 0 - 8.7-13.0 QG ARG 108 - HA ARG 408 far 0 100 0 - 8.8-32.0 QB ALA 117 - HA ARG 108 far 0 99 0 - 8.8-10.4 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 4 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.6-6.9 HG3 PRO 109 - QG ARG 408 far 0 92 0 - 8.1-27.6 HB2 ARG 108 - QG ARG 408 far 0 100 0 - 8.7-33.2 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 ARG 108 - QG ARG 408 far 0 100 0 - 7.3-33.1 HG LEU 89 - QG ARG 108 far 0 78 0 - 8.3-13.9 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.50 A increased from 5.19 A): 2 out of 14 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.6-5.3 5.3=100 HA LEU 62 + HD3 ARG 66 OK 28 85 38 88 3.7-9.1 4.8/2421=38, 2369/8.8=23, 203/8.9=23, 211/2439=23...(10) HA LEU 62 - HD3 ARG 366 far 13 85 15 - 4.5-14.8 HA GLU 113 - HD3 ARG 66 far 5 100 5 - 5.1-12.2 HD3 PRO 112 - HD3 ARG 66 far 5 99 5 - 5.2-10.9 HA ARG 66 - HD3 ARG 366 lone 4 100 30 14 3.0-13.7 1290/1.8=5, 2438/308=4, 1292=3, 2430/2808=2 HA LYS 80 - HD2 ARG 378 far 2 66 3 - 5.6-17.1 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 6.3-14.9 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 6.4-14.2 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 6.9-9.2 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 7.6-17.1 HA GLU 113 - HD3 ARG 366 far 0 100 0 - 7.8-14.5 HA3 GLY 94 - HD3 ARG 366 far 0 96 0 - 8.0-22.4 HA2 GLY 110 - HD3 ARG 66 far 0 85 0 - 8.8-18.0 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 14 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.6-5.0 5.3=96, 1292/1.8=78, 3.0/2441=74, 4234/3150=66...(13) HA LEU 62 + HD2 ARG 66 OK 33 85 45 88 3.6-8.0 4.8/2422=47, 211/2441=21, 2369/8.8=21, 203/8.9=21...(11) HD3 PRO 112 - HD2 ARG 66 far 12 99 13 - 5.0-10.6 HA LEU 62 - HD2 ARG 366 far 11 85 13 - 5.1-14.5 HA ARG 66 - HD2 ARG 366 poor 9 100 25 35 2.8-13.4 4234/3150=17, 184=6, 6.3/2360=5, 2438/2436=4...(7) HA GLU 113 - HD2 ARG 66 far 7 100 8 - 5.5-11.5 HA LYS 80 - HD2 ARG 378 far 2 63 3 - 5.6-17.1 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 6.9-9.2 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 7.8-13.3 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 7.9-13.5 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 8.2-14.1 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 8.6-15.8 HA3 GLY 94 - HD2 ARG 366 far 0 96 0 - 8.8-21.5 HA2 GLY 110 - HD2 ARG 66 far 0 85 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.35 A increased from 5.03 A): 1 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.6-5.3 5.3=100 HB3 PHE 92 - HA GLU 413 far 5 50 10 - 4.3-13.7 HB3 PHE 92 - HA GLU 113 far 4 50 8 - 5.4-8.6 HD3 ARG 66 - HA GLU 113 far 3 58 5 - 5.1-12.2 HD3 ARG 66 - HA ARG 366 lone 3 100 28 10 3.0-13.7 1.8/184=5, 1289=3, 2808/4202=1 HB3 PHE 47 - HA ARG 66 far 2 100 3 - 5.8-8.2 HB3 PHE 47 - HA ARG 366 far 0 100 0 - 6.3-15.8 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 6.5-9.3 HD3 ARG 66 - HA GLU 413 far 0 58 0 - 7.8-14.5 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.2-4.2 4.0=100 HB2 MET 83 - HA GLU 41 far 0 68 0 - 8.2-13.0 HB VAL 77 - HA GLU 41 far 0 100 0 - 8.9-14.0 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 8 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-3.7 2203=96, 2219/2.9=35, ~835=35, 2220/3.6=34...(13) HG3 GLN 59 - HA GLN 359 far 18 100 18 - 1.9-10.1 HG2 GLU 113 - HA GLN 59 far 0 90 0 - 4.8-9.6 HG2 GLU 113 - HA GLN 359 far 0 90 0 - 5.7-11.0 QB GLU 90 - HA GLN 359 far 0 78 0 - 7.3-17.7 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 7.5-9.9 QB GLU 90 - HA ARG 46 far 0 39 0 - 8.4-15.8 QG GLN 107 - HA GLN 59 far 0 97 0 - 10.0-14.6 Violated in 2 structures by 0.01 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 19 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-2.8 3.0=100 QB ARG 70 + HA GLU 67 OK 28 57 70 71 1.8-4.1 3.2/2593=27, 2.5/2596=22, 989/196=19, 3.2/2591=16...(7) HB2 GLU 81 - HA GLU 67 far 2 87 3 - 3.3-17.3 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 4.5-16.2 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 4.8-17.6 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 5.7-15.3 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 6.0-12.2 QG PRO 75 - HA GLU 367 far 0 74 0 - 6.4-13.8 QG PRO 75 - HA GLU 67 far 0 74 0 - 6.7-9.7 QB ARG 70 - HA GLU 367 far 0 57 0 - 7.1-11.8 QB GLN 82 - HA GLU 367 far 0 89 0 - 7.7-19.4 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 8.4-20.7 QB GLU 76 - HA GLU 67 far 0 81 0 - 8.7-12.9 QB GLU 76 - HA GLU 367 far 0 81 0 - 8.8-15.2 QB GLN 82 - HA GLU 67 far 0 89 0 - 8.9-15.4 HG LEU 93 - HA GLU 360 far 0 99 0 - 9.3-21.5 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 9.3-18.3 HG LEU 93 - HA GLU 60 far 0 99 0 - 9.7-16.0 QB GLU 54 - HA GLU 360 far 0 95 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 4.15 A increased from 3.32 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.2-4.1 3.7=100 HG2 GLU 67 + HA GLU 67 OK 70 70 100 100 3.6-4.2 4.1=100 HB2 LEU 87 - HA GLU 367 far 3 54 5 - 4.5-17.6 HG3 GLU 60 - HA GLU 360 far 3 100 3 - 4.7-13.4 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 6.8-10.3 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 3.81 A increased from 3.39 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.0-3.8 3.7=100 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 4.5-5.4 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 4.7-9.3 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 5.2-9.3 HA PHE 50 - HG3 GLN 364 far 0 81 0 - 5.4-19.7 HA ALA 63 - HG3 GLN 364 far 0 85 0 - 6.7-15.1 HD2 PRO 112 - HG3 GLN 364 far 0 95 0 - 6.9-17.9 HA TYR 52 - HG3 GLN 364 far 0 85 0 - 6.9-17.1 HA GLN 64 - HG3 GLN 364 far 0 100 0 - 8.9-15.1 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.4-11.7 HD2 PRO 112 - HG3 GLN 64 far 0 95 0 - 9.9-14.6 Violated in 5 structures by 0.02 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 4.08 A increased from 3.62 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.6-4.1 3.7=100 HA ALA 63 - HG2 GLN 64 far 11 85 13 - 4.2-6.6 HA PHE 50 - HG2 GLN 64 far 6 81 8 - 3.6-10.4 HA PHE 50 - HG2 GLN 364 far 4 81 5 - 4.5-18.7 HA TYR 52 - HG2 GLN 64 far 2 85 3 - 4.2-9.2 HD2 PRO 112 - HG2 GLN 364 far 0 95 0 - 6.4-18.4 HA TYR 52 - HG2 GLN 364 far 0 85 0 - 6.6-16.3 HA ALA 63 - HG2 GLN 364 far 0 85 0 - 6.9-13.8 HA GLN 64 - HG2 GLN 364 far 0 100 0 - 7.8-15.4 Violated in 1 structures by 0.00 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.98 A increased from 3.35 A): 1 out of 14 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 3.0-3.8 3.7=100 HG2 GLN 59 - HA TYR 352 poor 14 51 28 - 1.3-19.1 HG2 GLU 113 - HA GLN 364 far 4 89 5 - 4.0-15.9 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 5.2-9.3 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 5.5-14.5 HB3 CYS 69 - HA GLN 364 far 0 68 0 - 5.8-17.7 QB GLU 90 - HA GLN 364 far 0 97 0 - 6.8-19.5 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 6.8-9.8 HG3 GLN 64 - HA TYR 352 far 0 71 0 - 6.9-17.1 HG2 GLU 113 - HA TYR 352 far 0 56 0 - 7.4-20.1 HG2 GLN 59 - HA GLN 364 far 0 83 0 - 8.7-17.0 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 8.9-12.0 HG3 GLN 64 - HA GLN 364 far 0 100 0 - 8.9-15.1 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 22 assignments used, quality = 0.99: * HB3 GLN 64 + HA GLN 64 OK 97 100 100 97 2.2-2.4 3.0=86, 2347/3.0=31, ~909=20, ~2343=19...(11) QG GLU 53 + HA TYR 52 OK 41 63 90 73 3.1-3.5 2093/3.6=29, 2084=24, 2088/3.7=19, 96/5.3=14...(8) QB GLU 67 + HA GLN 64 OK 32 85 60 63 2.1-5.7 2.5/2454=26, 2466=24, 3.3/214=16, 2.5/2453=14...(6) HB2 GLU 60 - HA TYR 352 far 3 59 5 - 2.4-15.9 QG GLU 53 - HA TYR 352 far 0 63 0 - 3.8-16.8 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 3.8-7.4 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 3.9-7.6 QG GLU 90 - HA GLN 364 far 0 100 0 - 5.4-20.9 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 5.7-11.6 QB GLU 85 - HA GLN 364 far 0 87 0 - 6.0-17.7 HB2 LEU 68 - HA GLN 364 far 0 78 0 - 6.2-17.7 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.1-9.4 QB GLN 71 - HA GLN 64 far 0 100 0 - 7.7-10.9 HB3 GLN 64 - HA TYR 352 far 0 71 0 - 8.2-18.2 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.6-11.7 QB GLU 114 - HA GLN 364 far 0 65 0 - 8.9-18.8 QB GLU 85 - HA GLN 64 far 0 87 0 - 9.0-15.4 HB3 GLN 64 - HA GLN 364 far 0 100 0 - 9.1-15.8 QB GLU 67 - HA GLN 364 far 0 85 0 - 9.1-13.2 QG GLU 90 - HA TYR 352 far 0 71 0 - 9.4-20.4 QG GLU 53 - HA GLN 364 far 0 96 0 - 9.5-18.8 QB GLU 114 - HA TYR 352 far 0 39 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.3-8.7 HB2 GLN 64 - HG2 GLN 364 far 0 100 0 - 6.8-15.3 HB2 LEU 89 - HG2 GLN 364 far 0 89 0 - 7.3-20.4 HG3 GLU 85 - HG2 GLN 364 far 0 73 0 - 7.9-22.6 HG3 GLU 114 - HG2 GLN 364 far 0 95 0 - 9.6-21.5 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 13 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 4.4-6.7 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.9-8.0 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.1-9.6 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.4-9.8 HB2 LEU 68 - HG2 GLN 364 far 0 78 0 - 6.2-17.7 QB GLU 85 - HG2 GLN 364 far 0 87 0 - 6.8-18.6 QG GLU 90 - HG2 GLN 364 far 0 100 0 - 6.9-20.9 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 7.0-17.7 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 7.0-18.1 HB2 GLU 60 - HG2 GLN 364 far 0 92 0 - 7.5-15.3 HB3 GLN 64 - HG2 GLN 364 far 0 100 0 - 8.0-16.5 QB GLU 67 - HG2 GLN 364 far 0 85 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 9 assignments used, quality = 0.78: * HG3 GLN 71 + HA GLN 71 OK 54 100 60 90 2.6-4.0 3.9=50, 2628/2.9=41, ~271=25, ~2624=24...(6) QG GLN 82 + HA GLN 82 OK 53 59 100 90 2.3-3.1 3.3=83, 1056/3.0=37, ~1354=4, 7.1/346=4 QB GLU 90 - HA GLN 382 far 0 40 0 - 5.6-18.5 QB GLU 90 - HA GLN 82 far 0 40 0 - 7.1-11.2 QG GLN 82 - HA GLN 382 far 0 59 0 - 8.4-20.5 QG GLN 82 - HA GLN 371 far 0 100 0 - 8.6-18.4 HG2 GLU 113 - HA GLN 382 far 0 48 0 - 9.0-20.6 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 9.8-17.1 HG3 GLN 71 - HA GLN 382 far 0 59 0 - 9.9-22.1 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 14 assignments used, quality = 0.90: HA GLN 82 + QG GLN 82 OK 65 67 100 96 2.3-3.1 3.3=92, 3.0/1056=40, ~305=8, ~1348=6 * HA GLN 71 + HG3 GLN 71 OK 60 100 65 92 2.6-4.0 3.9=56, 2.9/2628=44, ~271=27, ~2624=26...(6) HB3 SER 79 + QG GLN 82 OK 27 86 95 33 1.7-3.3 3.7/2934=27, 2846/7.1=8 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.5-9.7 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 7.2-10.5 HD2 PRO 75 - HG3 GLN 371 far 0 81 0 - 7.2-19.2 HB3 SER 79 - QG GLN 382 far 0 86 0 - 7.2-19.6 HD2 PRO 75 - QG GLN 382 far 0 80 0 - 7.3-16.6 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 7.5-9.9 HA GLN 82 - QG GLN 382 far 0 67 0 - 8.4-20.5 HA GLN 71 - QG GLN 382 far 0 100 0 - 8.6-18.4 HB3 SER 79 - HG3 GLN 371 far 0 87 0 - 9.3-21.4 HB3 SER 111 - QG GLN 82 far 0 91 0 - 9.8-14.7 HA GLN 82 - HG3 GLN 371 far 0 68 0 - 9.9-22.1 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 4.02 A increased from 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.5-3.9 3.9=100 HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 5.4-9.4 HD2 PRO 75 - HG2 GLN 371 far 0 81 0 - 6.6-17.7 HB3 SER 79 - HG2 GLN 371 far 0 87 0 - 8.1-21.3 HA GLN 82 - HG2 GLN 371 far 0 68 0 - 8.3-22.0 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.6-11.0 Violated in 1 structures by 0.00 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 3.5-5.9 HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 5.6-22.0 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 7.0-18.0 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 7.9-17.9 HB2 LEU 89 - HG2 GLU 367 far 0 96 0 - 8.3-20.5 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 10 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 2 85 3 - 3.3-5.2 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.2-7.6 QB GLU 85 - HG2 GLU 367 far 0 100 0 - 6.4-18.2 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 6.8-21.5 QB GLU 67 - HG2 GLU 367 far 0 100 0 - 8.6-13.8 QB GLU 85 - HG2 GLU 67 far 0 100 0 - 9.3-15.2 QB GLN 59 - HG2 GLU 367 far 0 96 0 - 9.5-17.1 QB GLN 71 - HG2 GLU 367 far 0 85 0 - 9.5-15.9 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 4.24 A increased from 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.6-4.2 4.1=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.0-3.6 191=100, 3.0/2468=52, ~950=41, ~2472=38...(11) HA GLU 60 - HG3 GLU 67 far 0 97 0 - 9.0-12.5 HA LEU 86 - HG3 GLU 367 far 0 78 0 - 9.9-22.7 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 18 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 2.6-3.0 3.0=96, 3.0/2250=41, 135/3.0=37, 3.6/891=32...(14) HA2 GLY 57 - HB2 GLU 60 far 2 97 3 - 2.8-5.6 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 3.7-17.0 HA ALA 117 - HB2 GLU 360 far 0 56 0 - 4.2-14.3 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 4.5-11.2 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 5.0-7.5 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 5.7-11.4 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 6.3-13.2 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.6-8.4 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 6.7-9.5 HA LEU 86 - QB GLU 367 far 0 78 0 - 7.1-19.4 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.7-10.7 HA GLU 67 - QB GLU 367 far 0 100 0 - 8.2-12.2 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 8.3-19.1 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 8.3-14.6 HA3 GLY 39 - QB GLU 367 far 0 100 0 - 9.9-27.0 HA GLU 60 - QB GLU 367 far 0 97 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.86 A increased from 3.43 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.5-3.7 3.8=100 HB2 MET 83 - HA GLU 81 far 0 100 0 - 4.7-7.4 HB2 MET 83 - HA GLU 381 far 0 100 0 - 6.1-14.5 HB VAL 77 - HA GLU 381 far 0 60 0 - 7.4-19.2 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 8.7-14.7 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 8.9-19.5 HG3 GLU 113 - HA GLU 381 far 0 100 0 - 9.5-18.9 HB VAL 77 - HA GLU 81 far 0 60 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.44: HB2 PHE 92 + HA LEU 89 OK 44 56 98 80 2.0-4.3 4.0/2935=37, 2.4/3192=33, 473/3.0=21, 1158/6.9=20...(7) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.2-6.7 HB2 PHE 92 - HA LEU 389 far 0 56 0 - 6.5-13.4 HA CYS 69 - HA GLN 371 far 0 56 0 - 8.3-17.3 HA CYS 69 - HA LEU 89 far 0 78 0 - 8.8-12.6 Violated in 1 structures by 0.01 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.88 A increased from 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 3.1-4.2 4.0=92, 326/1.8=74, 3.0/3037=58, ~1085=43...(8) HA GLU 85 - HG3 GLU 385 far 0 100 0 - 6.1-17.2 HA LEU 68 - HG3 GLU 385 far 0 99 0 - 7.8-20.9 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 8.9-20.4 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 9.8-15.9 Violated in 1 structures by 0.02 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.99 A increased from 3.55 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.1-3.9 4.0=100 HA LEU 68 - HG2 GLU 381 far 0 64 0 - 6.7-23.0 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.8-9.3 HA GLU 85 - HG2 GLU 385 far 0 100 0 - 7.5-17.6 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 9.0-16.1 HA LEU 68 - HG2 GLU 385 far 0 99 0 - 9.0-20.2 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 9.2-19.7 HA ALA 43 - HG2 GLU 381 far 0 37 0 - 9.5-26.7 HA LEU 68 - HG2 GLU 81 far 0 64 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 44 + HG2 GLN 91 far 0 65 0 - 8.2-12.0 HD2 ARG 70 + HG2 GLN 391 far 0 87 0 - 9.6-20.8 HD2 ARG 44 + HG2 GLN 391 far 0 65 0 - 9.7-18.0 Violated in 20 structures by 4.14 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.2-4.2 3.9=100 HA PHE 92 + HG2 GLN 91 OK 67 76 95 93 2.6-6.1 3229/4296=48, 6.6=42, 3230/3213=32, 380/2.5=30...(8) HA GLN 91 - HG2 GLN 391 poor 13 100 30 45 4.0-15.8 3219/4284=32, 5.5/3226=6, 5.5/3227=5, 379=3...(7) HA PHE 92 - HG2 GLN 391 far 4 76 5 - 5.2-12.6 HA PRO 112 - HG2 GLN 91 far 2 97 3 - 5.5-10.1 HA GLN 59 - HG2 GLN 391 far 2 93 3 - 5.0-15.9 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 6.8-13.2 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 8.1-12.1 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 9.1-11.2 HB3 SER 111 - HG2 GLN 91 far 0 73 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB2 HIS 51 + HG3 GLN 91 far 0 100 0 - 8.8-13.0 HB2 HIS 51 + HG3 GLN 391 far 0 100 0 - 9.3-18.1 Violated in 20 structures by 4.14 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 11 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.5-4.1 3.9=100 HA PHE 92 + HG3 GLN 91 OK 60 76 85 93 2.7-6.5 6.6=41, 3230/3215=33, 6.3/1155=30, 1405/1.8=30...(8) HA PHE 92 - HG3 GLN 391 poor 19 76 25 - 3.6-12.4 HA GLN 59 - HG3 GLN 391 far 14 93 15 - 4.8-17.0 HA GLN 91 - HG3 GLN 391 poor 5 100 20 26 3.8-16.0 3219/3215=9, 5.5/3224=6, 1405/1.8=6, 1858/1161=5...(6) HA PRO 112 - HG3 GLN 391 far 5 97 5 - 5.3-14.6 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 6.3-10.8 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 8.0-13.5 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 8.7-12.3 HB3 SER 111 - HG3 GLN 91 far 0 73 0 - 9.0-16.2 HB3 SER 111 - HG3 GLN 391 far 0 73 0 - 9.4-20.2 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 49 + HA GLN 91 far 0 99 0 - 6.9-14.1 HB3 HIS 51 + HA GLN 91 far 0 90 0 - 8.3-13.4 Violated in 20 structures by 2.66 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.55 A increased from 3.34 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 99 + QG GLU 99 OK 100 100 100 100 2.6-3.4 3.4=100 HA PRO 98 - QG GLU 399 far 5 97 5 - 3.5-18.4 HA PRO 98 - QG GLU 99 far 0 97 0 - 4.7-5.5 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 4.8-20.4 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 6.3-12.8 HA ALA 102 - QG GLU 399 far 0 85 0 - 6.5-19.6 HA GLU 99 - QG GLU 399 far 0 100 0 - 6.9-16.7 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.1-8.2 HD2 PRO 112 - HG3 GLU 360 far 0 73 0 - 8.1-19.7 Violated in 0 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 120 - HA GLN 401 lone 1 78 35 3 2.6-19.3 1490/3339=2 HB2 ASP 120 - HA GLN 101 far 0 78 0 - 7.1-10.8 QD ARG 48 - HA GLN 101 far 0 92 0 - 9.2-20.6 Violated in 10 structures by 1.50 A. Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 1 out of 25 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-2.9 3.3=100 QA GLY 121 - QG GLN 405 far 15 100 15 - 1.6-22.2 QA GLY 106 - QG GLN 105 far 0 78 0 - 4.0-5.3 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 4.9-21.6 QA GLY 127 - QG GLN 405 far 0 99 0 - 5.2-25.3 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.2-8.4 HB3 SER 111 - QG GLN 405 far 0 83 0 - 5.7-24.9 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 6.5-18.5 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 6.8-10.1 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 6.8-11.7 HA PRO 112 - HG2 GLN 401 far 0 66 0 - 7.3-17.7 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 7.5-12.3 QA GLY 106 - QG GLN 405 far 0 78 0 - 7.6-26.0 HA PRO 112 - QG GLN 405 far 0 99 0 - 7.8-20.5 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.8-14.8 HB3 SER 111 - HG2 GLN 401 far 0 50 0 - 7.9-22.0 HA GLN 59 - QG GLN 405 far 0 87 0 - 7.9-20.4 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.1-10.5 HA PRO 112 - QG GLN 105 far 0 99 0 - 8.5-12.5 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 8.7-13.6 HA GLN 105 - QG GLN 405 far 0 100 0 - 8.8-27.3 QA GLY 127 - QG GLN 105 far 0 99 0 - 8.9-19.6 HA GLN 91 - HG2 GLN 401 far 0 67 0 - 9.2-21.0 HA PHE 92 - QG GLN 105 far 0 85 0 - 9.3-13.4 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 9.3-19.0 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.2-2.6 3.4=100 HA LEU 122 - QG GLN 107 far 0 89 0 - 4.4-8.5 HA ARG 108 - QG GLN 107 far 0 96 0 - 5.4-6.4 HA ARG 108 - QG GLN 407 far 0 96 0 - 5.9-26.6 HA ARG 123 - QG GLN 107 far 0 100 0 - 7.0-11.4 HA GLN 107 - QG GLN 407 far 0 100 0 - 8.4-25.5 HA LEU 122 - QG GLN 407 far 0 89 0 - 8.8-19.3 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 15 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-3.0 492=88, 1431/1.8=77, 2.9/1266=50, ~1267=32...(16) HD3 PRO 112 - HG2 GLU 413 far 7 99 8 - 1.4-14.0 HA LEU 62 - HG2 GLU 113 far 4 89 5 - 3.9-9.5 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.8-7.2 HA3 GLY 94 - HG2 GLU 413 far 0 97 0 - 5.5-21.2 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 5.8-14.2 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 5.9-13.8 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 6.0-12.3 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 6.2-20.0 HD2 PRO 97 - HG2 GLU 413 far 0 83 0 - 7.5-19.9 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 9.1-11.9 HA VAL 104 - HG2 GLU 413 far 0 100 0 - 9.2-20.9 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 9.2-14.0 HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 9.3-15.2 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.58 A increased from 3.37 A): 1 out of 15 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.1-3.5 491=98, 1429/1.8=70, 2.9/1267=47, 3.0/495=41...(16) HA LEU 62 - HG3 GLU 113 far 2 89 3 - 4.1-10.6 HD3 PRO 112 - HG3 GLU 413 lone 0 99 23 0 2.0-15.2 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.5-7.9 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 4.8-20.8 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 5.4-14.5 HA3 GLY 94 - HG3 GLU 413 far 0 97 0 - 5.5-22.0 HD2 PRO 97 - HG3 GLU 413 far 0 83 0 - 6.0-20.3 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 6.1-13.2 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 6.5-14.4 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 8.3-12.3 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 8.6-15.0 HD3 PRO 58 - HG3 GLU 413 far 0 89 0 - 8.6-15.3 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 8.7-14.9 HA VAL 104 - HG3 GLU 413 far 0 100 0 - 8.8-21.7 Violated in 3 structures by 0.00 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 24 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.3-2.8 3.0=100 HA LYS 80 - HB2 ARG 74 poor 16 72 23 - 1.5-8.1 HD3 PRO 112 - HB3 GLU 413 far 2 99 3 - 3.6-16.1 HA3 GLY 94 - HB3 GLU 413 far 2 97 3 - 3.5-23.1 HA2 GLY 110 - HB3 GLU 413 far 2 81 3 - 3.7-21.2 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 5.4-11.2 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.5-6.6 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 5.5-12.7 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 6.0-14.5 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 6.6-12.6 HD2 PRO 97 - HB3 GLU 413 far 0 83 0 - 6.7-20.8 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 6.8-7.5 HA GLU 113 - HB3 GLU 413 far 0 100 0 - 7.0-15.6 HA VAL 104 - HB3 GLU 413 far 0 100 0 - 7.4-21.7 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 8.2-16.1 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 8.3-14.4 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 8.5-15.0 HD3 PRO 58 - HB3 GLU 113 far 0 89 0 - 9.0-14.6 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.1-11.1 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 9.4-15.6 HA ARG 66 - HB2 ARG 374 far 0 75 0 - 9.5-16.3 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 9.5-15.5 HA2 GLY 110 - HB3 GLU 81 far 0 32 0 - 9.9-16.9 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 10.0-18.3 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 4.31 A increased from 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.7-4.2 4.0=100 HA GLU 114 - HG2 GLU 414 far 0 100 0 - 5.1-22.2 HA LEU 96 - HG2 GLU 414 far 0 81 0 - 7.1-18.9 HA ALA 63 - HG2 GLU 114 far 0 93 0 - 9.3-16.6 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.6-3.5 502=100, 3.6/3865=35, ~1276=32, ~3869=31...(9) HA TYR 52 - QG GLU 54 far 2 92 3 - 3.9-7.3 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 4.2-12.8 HA LEU 96 - QG GLU 354 far 0 79 0 - 4.4-13.0 HA LEU 96 - QG GLU 54 far 0 79 0 - 4.6-6.8 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 4.7-8.2 HA LEU 96 - HG3 GLU 414 far 0 81 0 - 5.9-18.6 HA GLU 114 - HG3 GLU 414 far 0 100 0 - 6.5-21.1 HA TYR 52 - QG GLU 354 far 0 92 0 - 7.1-15.4 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 8.0-16.0 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 8.7-13.8 Violated in 0 structures by 0.00 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.1 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.4-5.6 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 7.2-13.3 QB GLN 107 - HA GLU 125 far 0 100 0 - 8.3-15.5 QG GLU 125 - HA GLU 425 far 0 100 0 - 9.8-24.8 Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 5 100 5 - 4.4-10.8 HB3 ARG 103 - HA GLU 125 far 2 85 3 - 4.3-12.3 HB3 GLN 101 - HA GLU 425 far 0 92 0 - 8.9-25.9 HB3 GLN 101 - HA GLU 125 far 0 92 0 - 9.6-16.1 HB3 ARG 103 - HA GLU 425 far 0 85 0 - 9.9-25.5 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.8-4.1 2.2/4082=100, 2.2/4083=100, 5.2=93, 1333/3.0=21 QB GLU 99 - HA GLU 125 lone 0 95 38 1 3.7-10.5 HB2 GLN 101 - HA GLU 425 far 0 100 0 - 8.0-24.4 HB3 PRO 97 - HA GLU 125 far 0 73 0 - 8.9-15.8 HB2 GLN 101 - HA GLU 125 far 0 100 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLN 401 far 8 51 15 - 2.8-18.7 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 6.6-10.8 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 6.6-11.0 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 7.0-14.8 HA GLU 125 - HB2 GLN 401 far 0 84 0 - 8.0-24.4 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 8.2-11.7 HA ASP 120 - HB2 GLU 425 far 0 68 0 - 9.0-24.1 HA GLU 125 - HB2 GLN 101 far 0 84 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.1 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 6.2-11.3 HA ASP 120 - QG GLU 425 far 0 68 0 - 7.2-22.1 HA GLU 125 - QG GLU 425 far 0 100 0 - 9.8-24.8 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.7-3.0 3.0=100 HA THR 56 - HB3 GLU 353 far 2 83 3 - 3.4-19.7 HA THR 56 - HB3 GLU 53 far 2 83 3 - 4.0-6.1 HA GLU 53 - HB3 GLU 353 far 0 100 0 - 4.5-19.9 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 5.9-7.9 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 6.3-16.8 HA ALA 117 - HB3 GLU 353 far 0 99 0 - 6.4-20.7 HA GLU 60 - HB3 GLU 353 far 0 97 0 - 7.1-18.9 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 7.8-10.9 HA3 GLY 39 - HG2 ARG 78 far 0 54 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.3 3.0=100 HA GLU 67 + QB ARG 70 OK 35 64 78 71 1.8-4.1 2593/3.2=26, 2596/2.5=22, 196/3.3=15, 2591/3.2=13...(8) HA THR 56 - HB2 GLU 353 far 2 83 3 - 3.1-20.4 HA GLU 53 - HB2 GLU 353 far 0 100 0 - 4.8-20.9 HA THR 56 - HB2 GLU 53 far 0 83 0 - 5.7-7.7 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 5.9-20.4 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 6.0-18.2 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.9-9.1 HA GLU 67 - QB ARG 370 far 0 64 0 - 7.1-11.8 HA ALA 117 - HB2 GLU 353 far 0 99 0 - 8.0-21.9 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 8.6-12.3 HA3 GLY 39 - QB ARG 370 far 0 62 0 - 9.1-24.1 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 9 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.7-3.0 3.0=100 HB ILE 100 - HA ALA 417 far 2 70 3 - 4.2-17.4 HB3 GLU 53 - HA GLU 353 far 0 100 0 - 4.5-19.9 HB3 GLU 53 - HA ALA 417 far 0 99 0 - 6.4-20.7 HB2 ARG 108 - HA ALA 417 far 0 62 0 - 6.7-24.6 HB ILE 100 - HA ALA 117 far 0 70 0 - 6.7-9.3 HB ILE 100 - HA GLU 53 far 0 73 0 - 7.8-11.7 HB3 ARG 124 - HA ALA 417 far 0 96 0 - 9.2-24.1 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 9.7-14.8 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, 1497/3.0=24, 2.0/1522=22, 1530/3.0=21...(8) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.0-3.4 1530=83, 1521/3.0=82, 1497/1.8=74, 2.0/1483=46...(7) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 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 - 8.0-12.6 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 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.10 A increased from 4.80 A): 1 out of 5 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.9-4.9 2.0/1476=96, 1498/1.8=93, ~1497=78, ~1475=75...(10) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.9-6.8 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 7.3-12.4 QB PRO 75 - HB3 ASP 37 far 0 90 0 - 8.5-19.3 QB PRO 75 - HB3 ASP 337 far 0 90 0 - 9.9-27.0 Violated in 0 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 0 95 0 - 5.2-11.1 HG3 GLU 76 + HB3 ASP 37 far 0 85 0 - 8.7-19.1 HG2 GLU 41 + HB3 ASP 337 far 0 95 0 - 10.0-28.6 Violated in 20 structures by 3.69 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 10 assignments used, quality = 0.60: HA ALA 117 + HB3 ASP 120 OK 60 97 65 95 2.2-5.4 3899=53, 1492/1.8=52, 2.1/1487=50, 625/1494=26...(7) HA2 GLY 57 - HB3 ASP 120 poor 9 76 43 28 1.8-9.7 5.6/1486=23, 1492/1.8=6 HA2 GLY 57 - HB3 ASP 420 far 2 76 3 - 2.4-13.1 HA THR 56 - HB3 ASP 120 far 0 78 0 - 5.7-14.4 HA THR 56 - HB3 ASP 420 far 0 78 0 - 5.8-16.7 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 6.1-13.9 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 7.0-19.7 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 8.9-16.4 HA ALA 117 - HB3 ASP 420 far 0 97 0 - 8.9-13.2 HA GLU 53 - HB3 ASP 120 far 0 100 0 - 9.4-14.1 Violated in 14 structures by 0.61 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 1 out of 9 assignments used, quality = 0.27: HG2 PRO 58 + HB3 ASP 120 OK 27 96 43 66 2.5-5.4 1489/1.8=41, 805/1494=22, 1755/1488=14, 1309/6.8=6...(6) HB VAL 119 - HB3 ASP 420 far 6 81 8 - 2.9-16.3 HB VAL 119 - HB3 ASP 120 far 2 81 3 - 4.0-6.9 QG GLU 54 - HB3 ASP 420 far 0 92 0 - 4.6-17.0 HG2 PRO 58 - HB3 ASP 420 far 0 96 0 - 4.9-10.6 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 6.9-11.3 HG3 GLU 113 - HB3 ASP 120 far 0 71 0 - 8.7-15.6 HG3 GLU 114 - HB3 ASP 120 far 0 81 0 - 8.7-12.7 HG3 GLU 113 - HB3 ASP 420 far 0 71 0 - 9.5-18.0 Violated in 16 structures by 0.89 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.50: QB ALA 117 + HB3 ASP 120 OK 50 100 50 99 3.7-6.4 2.1/1485=76, ~1492=48, 1490/1.8=44, 1320/1493=43...(9) HB2 LEU 96 - HB3 ASP 420 far 3 68 5 - 4.5-18.9 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 7.0-11.3 QB ALA 117 - HB3 ASP 420 far 0 100 0 - 8.0-12.1 QG ARG 108 - HB3 ASP 420 far 0 97 0 - 9.2-23.9 Violated in 18 structures by 0.92 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 3.0-4.7 1491/1.8=76, 806/1494=74, 1761/3.0=72, 6.3/1493=35...(11) QG2 VAL 119 - HB3 ASP 420 far 12 96 13 - 4.1-11.6 Violated in 2 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 4.68 A increased from 3.94 A): 2 out of 12 assignments used, quality = 0.94: HG2 PRO 58 + HB2 ASP 120 OK 92 99 95 98 1.9-5.2 1486/1.8=93, 805/1496=31, 1755/1491=22, 1291/1289=18...(8) HB VAL 119 + HB2 ASP 120 OK 31 90 35 99 4.3-6.5 2.1/1491=72, 4.3/1496=67, ~1488=55, ~1761=48...(8) HG2 PRO 97 - HB2 ASP 420 far 7 57 13 - 4.0-18.0 HB VAL 119 - HB2 ASP 420 far 7 90 8 - 3.9-16.0 HG2 PRO 58 - HB2 ASP 420 far 5 99 5 - 3.5-10.9 QG GLU 54 - HB2 ASP 420 far 5 97 5 - 4.4-16.5 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 6.2-10.4 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.6-10.8 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 8.4-14.2 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 8.9-11.3 HG3 GLU 113 - HB2 ASP 420 far 0 57 0 - 9.1-17.0 HG3 GLU 114 - HB2 ASP 420 far 0 90 0 - 9.9-17.6 Violated in 1 structures by 0.01 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 5.50 A increased from 4.40 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 3.8-5.2 1487/1.8=99, 2.1/1492=87, ~3899=85, ~1485=75...(9) HB2 LEU 96 - HB2 ASP 420 poor 8 68 38 33 4.1-18.6 3509/1414=32 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 7.0-10.6 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 7.2-11.7 QG ARG 108 - HB2 ASP 420 far 0 97 0 - 8.8-23.3 Violated in 5 structures by 0.06 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 119 + HB2 ASP 120 OK 93 96 98 100 2.3-4.1 3957=85, 1488/1.8=83, 1761/3.0=76, 3981/1496=73...(14) QG2 VAL 119 - HB2 ASP 420 far 14 96 15 - 4.1-11.4 Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 4.11 A increased from 3.66 A): 1 out of 10 assignments used, quality = 0.92: HA ALA 117 + HB2 ASP 120 OK 92 97 95 99 2.4-3.9 3899/1.8=84, 3900=67, ~1487=47, 2.1/1490=38...(9) HA2 GLY 57 - HB2 ASP 120 poor 11 76 50 30 1.6-9.6 5.6/1489=21, 1485/1.8=11 HA2 GLY 57 - HB2 ASP 420 far 4 76 5 - 1.5-12.9 HA THR 56 - HB2 ASP 120 far 0 78 0 - 5.4-13.9 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 6.1-13.9 HA THR 56 - HB2 ASP 420 far 0 78 0 - 6.4-17.4 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 7.7-19.3 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 8.0-16.5 HA GLU 53 - HB2 ASP 120 far 0 100 0 - 8.3-14.1 HA ALA 117 - HB2 ASP 420 far 0 97 0 - 8.5-12.8 Violated in 6 structures by 0.11 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 2.4-4.0 4.3=71, 1495/1.8=68, 597/1494=63, 1320/1487=30...(9) H VAL 104 - HB3 ASP 420 far 10 100 10 - 3.5-20.9 H GLY 121 - HB3 ASP 420 far 0 100 0 - 8.3-15.1 H VAL 104 - HB3 ASP 120 far 0 100 0 - 8.5-11.1 H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.5-11.2 H ALA 115 - HB3 ASP 420 far 0 78 0 - 8.6-16.4 H GLY 128 - HB3 ASP 420 far 0 60 0 - 9.3-30.0 Violated in 3 structures by 0.02 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.97: H ASP 120 + HB3 ASP 120 OK 97 99 100 98 2.4-3.6 804/1.8=73, 4.0=53, 597/1493=38, 806/1488=24...(10) H ALA 55 - HB3 ASP 420 far 0 100 0 - 4.8-18.2 H ASP 120 - HB3 ASP 420 far 0 99 0 - 6.5-14.4 H ALA 55 - HB3 ASP 120 far 0 100 0 - 8.2-13.7 Violated in 2 structures by 0.03 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 4.07 A increased from 3.83 A): 1 out of 7 assignments used, quality = 1.00: H GLY 121 + HB2 ASP 120 OK 100 100 100 100 2.7-4.1 4.3=86, 1493/1.8=82, 597/1496=66, 1320/1490=25...(9) H VAL 104 - HB2 ASP 420 far 5 100 5 - 3.9-20.4 H VAL 104 - HB2 ASP 120 far 0 100 0 - 7.7-10.6 H ALA 115 - HB2 ASP 420 far 0 78 0 - 7.9-15.3 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.4-9.7 H GLY 121 - HB2 ASP 420 far 0 100 0 - 9.3-14.5 H GLY 128 - HB2 ASP 420 far 0 60 0 - 9.4-29.1 Violated in 1 structures by 0.01 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 98 2.1-2.7 1494/1.8=73, 804=65, 597/1495=36, 3981/1491=24...(12) H ALA 55 - HB2 ASP 420 far 0 100 0 - 6.1-17.5 H ASP 120 - HB2 ASP 420 far 0 96 0 - 7.2-13.4 H ALA 55 - HB2 ASP 120 far 0 100 0 - 7.6-13.5 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 1.9-2.9 1529=81, 1475/3.0=81, 1530/1.8=68, 2.0/1498=58...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.5-4.3 2.0/1497=87, 1483/1.8=61, ~1476=61, ~1530=59...(9) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-5.9 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 8.0-11.3 QB PRO 75 - HB2 ASP 37 far 0 90 0 - 8.7-18.3 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; 3.73 A increased from 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 3.7=100 Violated in 1 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.50 A increased from 4.77 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.1-5.5 2.3/1556=100, 2.3/1501=99, 5.6=93, ~1557=86...(18) HB2 PRO 38 + HA2 GLY 39 OK 96 96 100 100 5.4-5.8 5.4=100 HG3 GLU 76 - HA2 GLY 39 far 5 100 5 - 5.9-18.2 HG3 GLU 76 - HA2 GLY 339 far 0 100 0 - 7.3-24.9 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.99: HB3 PRO 38 + HA2 GLY 39 OK 99 100 100 99 3.7-4.6 5.4=63, ~2529=48, ~640=41, ~1534=35...(11) HB2 GLU 41 - HA2 GLY 39 far 5 68 8 - 5.0-7.8 QB PRO 75 - HA2 GLY 39 far 0 97 0 - 9.3-16.4 Violated in 8 structures by 0.05 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.66 A increased from 4.38 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 42 + HA2 GLY 39 OK 99 100 100 99 3.1-4.5 1510/1.8=74, 646/3.0=63, 1526/5.7=41, 1517/5.4=39...(10) Violated in 0 structures by 0.00 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.80: HD2 PRO 40 + HA3 GLY 39 OK 80 81 100 100 2.1-3.5 3.7=85, 1.8/1506=71, 1556/1.8=65, ~1501=44...(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 1.9-3.6 1554=98, 1.8/1557=74, 1501/1.8=68, ~1556=52...(12) Violated in 2 structures by 0.01 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.33 A increased from 5.01 A): 1 out of 4 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-5.2 2.9/1505=96, 2.9/1506=95, 5.5=90, 1511/1.8=78...(12) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.4-8.2 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.8-11.5 HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 5.44 A increased from 4.84 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.1-5.6 2.3/1505=100, 2.3/1506=100, 5.6=90, ~1556=88...(13) HB2 PRO 38 + HA3 GLY 39 OK 42 100 43 100 5.4-6.4 5.4=100 HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 6.3-17.3 HG3 GLU 76 - HA3 GLY 339 far 0 93 0 - 8.0-24.1 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 5.50 A increased from 4.46 A): 2 out of 4 assignments used, quality = 1.00: HB3 PRO 38 + HA3 GLY 39 OK 100 100 100 100 3.7-5.4 5.4=100 HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.3-5.7 2.3/1505=100, 2.3/1506=100, 5.6=93, ~1556=89...(13) HB2 GLU 41 - HA3 GLY 39 far 7 57 13 - 4.8-8.0 QB PRO 75 - HA3 GLY 39 far 0 99 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.88 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 42 + HA3 GLY 39 OK 99 100 100 100 3.7-4.8 1504/1.8=85, 646/3.0=69, 1526/5.7=45, 1517/5.4=44...(11) Violated in 2 structures by 0.01 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.47 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-5.3 2.9/1556=99, 5.5=97, 2.9/1501=95, 1507/1.8=85...(17) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 42 + HB2 PRO 38 OK 95 99 100 96 2.6-4.5 1526/2.2=79, 646/3.9=49, 1504/5.4=34, 1510/5.4=33 Violated in 3 structures by 0.01 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 far 0 97 0 - 9.6-13.0 QD2 LEU 68 + HB2 PRO 338 far 0 97 0 - 9.7-22.6 Violated in 20 structures by 5.97 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 12 assignments used, quality = 0.99: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 + HB2 PRO 112 OK 59 87 73 93 1.2-4.6 ~3787=24, ~3741=22, ~3811=22, ~1129=21...(16) HA LEU 89 - HB2 PRO 412 far 6 87 8 - 3.9-12.1 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 4.6-10.8 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 4.9-7.3 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 5.5-8.1 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 6.9-8.6 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 6.9-10.6 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 7.8-11.5 HA ALA 115 - HB2 PRO 412 far 0 87 0 - 8.9-15.0 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 9.4-14.4 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 HA PRO 38 - QD PRO 338 far 0 100 0 - 8.7-28.2 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, 3.0/1497=25, 1522/2.0=24, 3.0/1476=23...(8) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QG PRO 38 OK 100 100 100 100 3.9-4.0 1521/2.0=100, 5.2=54, ~1497=43, ~1476=41...(10) Violated in 0 structures by 0.00 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 368 far 0 98 0 - 6.3-23.5 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.0-11.3 HA LEU 87 - HG LEU 68 far 0 61 0 - 7.8-14.2 HA ALA 95 - HG LEU 68 far 0 66 0 - 8.8-17.1 HA PRO 38 - QG PRO 338 far 0 100 0 - 9.8-27.6 HA LEU 87 - HG LEU 368 far 0 61 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 0 90 0 - 3.8-5.1 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 10 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 - HG LEU 68 far 15 97 15 - 2.0-6.1 HB2 GLN 64 - HG LEU 68 far 4 79 5 - 2.7-7.6 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 5.6-8.0 HG3 GLU 67 - HG LEU 368 far 0 97 0 - 7.6-19.6 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 8.1-16.4 HG3 GLU 76 - QG PRO 338 far 0 78 0 - 9.1-22.2 HB2 GLN 64 - HG LEU 368 far 0 79 0 - 9.5-18.5 HG3 GLU 85 - HG LEU 368 far 0 99 0 - 9.7-21.7 HG3 GLU 67 - QG PRO 338 far 0 99 0 - 9.8-25.8 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 4.11 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.89: QB ALA 42 + QG PRO 38 OK 89 100 100 89 1.8-3.9 1517/2.2=62, 646/2529=36, 1504/5.7=28, 1510/5.7=27 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.7-10.8 QB ALA 42 - HG LEU 368 far 0 99 0 - 9.6-22.0 Violated in 0 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 14 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 QB ALA 63 - HG LEU 368 far 0 71 0 - 4.7-17.8 HB2 ARG 44 - HG LEU 368 far 0 74 0 - 5.0-20.5 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 6.1-10.3 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.3-10.5 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 7.1-11.7 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 7.8-12.2 HB3 LYS 80 - QG PRO 338 far 0 65 0 - 8.0-26.8 HG3 ARG 70 - QG PRO 338 far 0 100 0 - 8.5-24.5 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 9.3-12.7 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 9.4-14.9 HB3 LYS 80 - HG LEU 368 far 0 64 0 - 9.8-21.9 HB3 LEU 68 - HG LEU 368 far 0 96 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 0 out of 20 assignments used, quality = 0.00: QG ARG 48 + HG LEU 368 far 15 98 15 - 1.8-20.8 QB ALA 43 + QG PRO 38 far 5 100 5 - 3.9-6.2 QB ALA 43 + HG LEU 68 far 0 99 0 - 4.8-7.1 HG LEU 45 + QG PRO 38 far 0 100 0 - 5.1-8.6 HG LEU 45 + HG LEU 368 far 0 99 0 - 5.2-24.8 QG ARG 66 + HG LEU 68 far 0 79 0 - 5.7-8.6 HG LEU 45 + HG LEU 68 far 0 99 0 - 6.2-13.0 QG ARG 48 + HG LEU 68 far 0 98 0 - 6.2-10.2 QG ARG 66 + HG LEU 368 far 0 79 0 - 6.3-17.3 HG2 LYS 80 + QG PRO 338 far 0 97 0 - 7.4-28.3 QB ALA 95 + HG LEU 68 far 0 99 0 - 7.5-12.3 QG ARG 74 + QG PRO 338 far 0 68 0 - 8.1-22.7 QG ARG 74 + QG PRO 38 far 0 68 0 - 8.4-14.5 QB ALA 43 + HG LEU 368 far 0 99 0 - 8.7-17.3 QG ARG 74 + HG LEU 68 far 0 66 0 - 8.8-11.6 QG ARG 48 + QG PRO 38 far 0 99 0 - 8.9-13.9 QB ALA 43 + QG PRO 338 far 0 100 0 - 9.1-18.7 HG2 LYS 80 + HG LEU 68 far 0 96 0 - 9.8-20.5 HG2 LYS 80 + HG LEU 368 far 0 96 0 - 9.9-24.1 Violated in 19 structures by 0.97 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-2.9 1497=100, 3.0/1475=88, 1.8/1476=78, 1498/2.0=67...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.0-3.4 1476=91, 3.0/1475=87, 1.8/1497=83, ~1498=48...(7) HD3 ARG 44 - QD PRO 38 far 0 89 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 7.4-8.5 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 8.7-17.3 HB2 PRO 38 - QD PRO 338 far 0 100 0 - 9.9-29.7 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 6.0-10.4 HB2 GLU 41 - QD PRO 338 far 0 99 0 - 9.3-25.5 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-3.4 5.0=85, 2529/2.0=74, 643/1476=49, 642/4.4=48...(9) Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 71 - QB PRO 340 far 0 60 0 - 4.5-16.7 QB GLN 71 - QB PRO 40 far 0 60 0 - 5.1-6.9 QB GLU 67 - QB PRO 340 far 0 97 0 - 5.2-20.4 QB PRO 75 - QB PRO 340 far 0 76 0 - 5.8-18.2 QB PRO 75 - QB PRO 40 far 0 76 0 - 6.8-10.2 QG GLU 90 - QB PRO 40 far 0 63 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG2 PRO 58 poor 18 81 23 - 2.5-5.4 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 4.3-5.9 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 4.9-10.6 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.4-9.4 QB PRO 40 - HG2 PRO 340 far 0 100 0 - 9.7-18.5 HB3 TRP 72 - HG2 PRO 340 far 0 73 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG3 PRO 398 far 0 49 0 - 4.6-24.8 HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 4.6-6.5 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 1 out of 13 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLU 54 - HG3 PRO 398 far 2 65 3 - 2.6-19.4 HG3 GLU 76 - HG3 PRO 340 far 0 95 0 - 3.0-20.5 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 3.7-13.7 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 4.5-21.4 QB GLN 107 - HG3 PRO 398 far 0 35 0 - 4.7-22.3 HG3 GLU 114 - HG3 PRO 398 far 0 68 0 - 5.1-26.8 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 5.8-11.0 HB VAL 119 - HG3 PRO 398 far 0 68 0 - 6.1-19.9 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.4-7.3 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 8.1-10.5 HG2 PRO 58 - HG3 PRO 398 far 0 63 0 - 8.3-21.2 HG3 GLU 67 - HG3 PRO 340 far 0 89 0 - 9.8-27.0 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 4 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 6.1-8.7 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 6.6-13.5 HD3 PRO 98 - HG2 PRO 358 far 0 90 0 - 6.8-18.5 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 9 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.7-2.7 2.3=100 HA GLU 54 - HG3 PRO 398 far 0 51 0 - 3.9-21.0 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 4.8-21.6 HD3 PRO 98 - HG3 PRO 398 far 0 57 0 - 5.5-25.4 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 8.8-25.4 HD2 PRO 126 - HG3 PRO 98 far 0 35 0 - 8.9-19.7 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 9.0-13.4 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 9.8-23.9 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 4.0-4.0 3.8=100 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 8.1-15.0 Violated in 0 structures by 0.00 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 7.7-16.9 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 37 + HD3 PRO 40 poor 19 76 25 - 4.6-8.3 HB3 TRP 72 + HD3 PRO 40 far 2 99 3 - 5.2-7.2 HD3 ARG 78 + HD3 PRO 40 far 0 100 0 - 8.1-16.7 Violated in 18 structures by 0.77 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 4.8-15.2 HG3 GLU 76 - HD3 PRO 340 far 0 95 0 - 5.5-22.1 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 5.6-8.3 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: QB TYR 52 + HD3 PRO 98 far 0 87 0 - 5.3-9.5 HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 5.5-7.3 HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 5.6-8.6 QB TYR 52 + HD3 PRO 398 far 0 87 0 - 6.0-15.8 HD3 ARG 78 + HD2 PRO 40 far 0 100 0 - 7.9-16.4 Violated in 20 structures by 1.33 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 21 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 + HD2 PRO 126 OK 28 48 83 70 2.0-5.0 4.5=37, 3.4/4083=26, ~4082=23, 1332/4.8=9 QG GLU 54 - HD3 PRO 398 far 9 85 10 - 2.0-17.1 QG GLU 54 - HD3 PRO 98 far 4 85 5 - 3.8-8.6 HG3 GLU 114 - HD3 PRO 398 far 2 93 3 - 3.6-24.3 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 3.9-4.9 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 3.9-16.2 QB GLN 107 - HD3 PRO 398 far 0 80 0 - 4.0-20.2 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 5.2-16.6 HG3 GLU 76 - HD2 PRO 340 far 0 100 0 - 5.3-22.9 HG2 PRO 97 - HD3 PRO 398 far 0 97 0 - 5.6-18.7 HB VAL 119 - HD3 PRO 398 far 0 93 0 - 5.7-17.3 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 6.4-14.8 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 6.6-15.1 HG2 PRO 58 - HD3 PRO 398 far 0 80 0 - 6.8-18.5 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.2-8.3 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 8.5-10.7 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 9.0-17.1 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 9.4-21.3 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 9.7-15.7 QB GLN 107 - HD2 PRO 426 far 0 58 0 - 9.8-24.4 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.6 1506=99, 1557/1.8=74, 1.8/1501=69, ~1556=52...(12) HA GLU 76 - HD3 PRO 40 far 0 81 0 - 7.0-17.4 HA GLU 76 - HD3 PRO 340 far 0 81 0 - 8.8-22.4 HA GLU 67 - HD3 PRO 340 far 0 100 0 - 9.7-27.3 Violated in 2 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.77 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.7 3.7=100 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.0-8.4 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 8 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 100 2.3-3.4 3.7=65, 1.8/1557=63, 1501/1.8=56, ~1506=39...(15) HA GLU 114 - HD3 PRO 398 far 0 75 0 - 4.5-24.6 HD2 PRO 58 - HD3 PRO 398 far 0 66 0 - 5.9-17.6 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.6-6.7 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.0-8.5 HA LEU 96 - HD3 PRO 398 far 0 97 0 - 7.4-17.8 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.4-9.3 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 9.0-13.6 Violated in 4 structures by 0.03 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 11 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.1-3.5 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=43...(13) HA LEU 118 - HD3 PRO 398 far 6 63 10 - 3.8-23.3 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 4.2-11.5 HA ALA 117 - HD3 PRO 398 far 0 71 0 - 4.9-23.1 HA2 GLY 57 - HD3 PRO 398 far 0 93 0 - 5.0-20.4 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 6.1-20.6 HA GLU 76 - HD2 PRO 40 far 0 71 0 - 6.3-18.0 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 8.2-16.2 HA GLU 76 - HD2 PRO 340 far 0 71 0 - 8.5-23.3 HA GLU 53 - HD2 PRO 126 far 0 64 0 - 9.4-21.9 HA2 GLY 57 - HD3 PRO 98 far 0 93 0 - 10.0-15.1 Violated in 1 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.6-3.8 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=59...(12) H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 3.4-4.3 641=98, 3.0/1554=84, 3.0/1501=82, ~1556=61...(16) 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 11 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.6-3.9 1558/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(11) H GLY 121 - HD3 PRO 398 far 9 91 10 - 1.3-22.9 H ARG 124 - HD2 PRO 126 far 0 48 0 - 5.3-7.8 H ARG 124 - HD3 PRO 398 far 0 68 0 - 6.4-21.0 H VAL 104 - HD3 PRO 398 far 0 91 0 - 7.5-20.7 H GLY 121 - HD2 PRO 126 far 0 68 0 - 7.6-14.5 H LEU 73 - HD2 PRO 40 far 0 93 0 - 7.8-9.5 H VAL 104 - HD2 PRO 426 far 0 68 0 - 8.2-26.0 H ARG 124 - HD3 PRO 98 far 0 68 0 - 8.3-13.5 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.2-10.5 H VAL 104 - HD2 PRO 126 far 0 68 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.98 A increased from 4.68 A): 1 out of 3 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.4-5.0 4.8=100 H GLN 105 - HD2 PRO 426 far 0 72 0 - 7.8-28.6 H GLU 60 - HD3 PRO 398 far 0 95 0 - 9.9-21.7 Violated in 4 structures by 0.01 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 3.7-4.2 1566/1.8=81, 5.0=76, 1558/2.3=70, 1560/2.3=69...(10) H GLY 121 - HG3 PRO 398 far 7 66 10 - 3.6-25.5 H VAL 104 - HG3 PRO 398 far 0 66 0 - 6.1-23.3 H LEU 73 - HG3 PRO 40 far 0 83 0 - 6.6-7.9 H ALA 115 - HG3 PRO 398 far 0 41 0 - 8.4-24.5 H ARG 70 - HG3 PRO 340 far 0 97 0 - 8.7-22.3 H LEU 73 - HG3 PRO 340 far 0 83 0 - 9.6-18.4 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 6 assignments used, quality = 0.00: H GLY 127 + HG3 PRO 98 far 0 47 0 - 5.5-21.0 H GLN 101 + HG3 PRO 98 far 0 58 0 - 6.3-7.2 H GLN 101 + HG3 PRO 398 far 0 58 0 - 6.4-22.6 H ALA 116 + HG3 PRO 398 far 0 66 0 - 8.5-23.4 H SER 79 + HG3 PRO 40 far 0 57 0 - 8.9-14.4 H GLY 127 + HG3 PRO 398 far 0 47 0 - 9.0-24.4 Violated in 20 structures by 1.82 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HG2 PRO 358 far 0 92 0 - 9.9-16.6 Violated in 20 structures by 9.87 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 10 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 2.1-2.8 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H GLY 121 - HG2 PRO 58 far 0 99 0 - 5.2-7.9 H VAL 104 - HG2 PRO 358 far 0 99 0 - 5.3-17.0 H LEU 73 - HG2 PRO 40 far 0 68 0 - 6.4-7.8 H VAL 104 - HG2 PRO 58 far 0 99 0 - 6.7-12.3 H GLY 121 - HG2 PRO 358 far 0 99 0 - 6.8-12.4 H ALA 115 - HG2 PRO 58 far 0 83 0 - 6.9-10.8 H ALA 115 - HG2 PRO 358 far 0 83 0 - 8.3-12.7 H ARG 70 - HG2 PRO 340 far 0 100 0 - 8.3-22.3 H LEU 73 - HG2 PRO 340 far 0 68 0 - 9.3-18.7 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 2 assignments used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.7-2.0 221/2.2=87, 51/2.2=84, 222/2.2=73, 52/5.1=42...(10) HZ PHE 47 - QB PRO 40 far 0 100 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 3.0-3.4 3.6=100 H ARG 70 - QB PRO 340 far 0 100 0 - 7.0-18.1 H ARG 70 - QB PRO 40 far 0 100 0 - 7.8-9.1 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 4 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 ARG 74 - HG3 GLU 341 far 0 100 0 - 6.9-26.0 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 7.2-11.0 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.2-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 3.5-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.98: H ARG 46 + HA ALA 43 OK 98 100 100 98 3.2-4.1 664/1584=64, 127/3.6=47, 668/1582=30, 663/5.4=29...(10) H ARG 46 + HA ALA 42 OK 32 95 38 90 4.0-5.4 1872/1583=45, 669/1581=43, 126/680=26, 127/6.8=19...(8) Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 8 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.9 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 42 OK 80 83 100 96 3.4-3.5 3.6=73, 698/2.1=59, 1654/5.0=24, 129/5.4=15...(12) HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.0-7.8 H ALA 42 - HA ALA 43 far 0 100 0 - 5.0-5.4 HE21 GLN 71 - HA ALA 342 far 0 90 0 - 7.2-25.7 HE21 GLN 71 - HA ALA 343 far 0 97 0 - 8.2-21.1 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.94: H LEU 45 + HA ALA 42 OK 76 79 100 96 3.3-4.2 685/1583=54, 4.4/1581=49, 680=42, 130/5.4=25...(11) H LEU 45 + HA ALA 43 OK 74 87 90 95 3.2-4.9 124/3.6=51, 680=41, 126/1576=39, 684/1584=34...(10) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.87: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 50 66 78 99 4.1-5.1 121/3.6=64, 579/2.9=54, 716/5.0=45, 160/5.4=37...(11) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 7 assignments used, quality = 0.95: QD ARG 46 + HA ALA 43 OK 83 84 100 98 2.0-3.4 2.2/1584=77, 694/3.0=43, ~1627=41, 661/1576=35...(8) QD ARG 46 + HA ALA 42 OK 68 92 90 83 3.4-4.6 1797/2.1=40, 694/3.6=39, 682/680=18, 7.7/1581=15...(7) HD2 ARG 70 - HA ALA 43 far 0 90 0 - 6.9-12.0 HD2 ARG 70 - HA ALA 342 far 0 97 0 - 7.5-27.7 HD2 ARG 70 - HA ALA 343 far 0 90 0 - 9.3-23.8 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.4-10.9 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 45 + HA ALA 42 OK 90 94 100 96 1.7-3.3 1948=80, 3.1/1583=52, 1951/2.9=19, 688/680=17...(9) QD1 LEU 45 - HA ALA 43 far 10 99 10 - 3.3-6.7 QD1 LEU 45 - HA ALA 343 far 0 99 0 - 8.7-22.9 Violated in 1 structures by 0.02 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 5.10 A increased from 4.29 A): 1 out of 7 assignments used, quality = 0.97: QD2 LEU 68 + HA ALA 43 OK 97 100 98 100 4.1-4.9 2504/2.1=99, 2505/1584=70, 668/1576=46, 2483/1580=10...(6) QD2 LEU 68 - HA ALA 342 far 0 95 0 - 7.0-20.8 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.1-8.6 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 7.7-12.4 QD2 LEU 68 - HA ALA 343 far 0 100 0 - 9.2-16.9 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 11 assignments used, quality = 0.74: HB2 LEU 45 + HA ALA 42 OK 74 95 100 78 2.3-3.9 3.1/1581=55, 685/680=22, 3.0/36=13, ~1951=11...(7) HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.5-6.2 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.6-9.3 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.9-8.1 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 7.4-11.7 QB ARG 48 - HA ALA 343 far 0 78 0 - 8.2-22.1 QD LYS 80 - HA ALA 343 far 0 85 0 - 9.1-23.9 HG2 ARG 70 - HA ALA 342 far 0 83 0 - 9.2-26.3 QB LEU 84 - HA ALA 43 far 0 100 0 - 9.4-13.7 QB LEU 84 - HA ALA 343 far 0 100 0 - 9.5-17.9 Violated in 3 structures by 0.03 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.83: QB ARG 46 + HA ALA 43 OK 83 99 98 86 2.4-3.6 664/1576=34, 1627/2.1=33, 2.2/1580=25, 2505/1582=24...(7) QB ARG 46 - HA ALA 42 far 0 93 0 - 4.6-6.2 HB3 GLU 81 - HA ALA 343 far 0 99 0 - 9.0-26.1 HB2 ARG 74 - HA ALA 43 far 0 97 0 - 9.3-12.6 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.6-13.2 Violated in 2 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 9 assignments used, quality = 0.52: HG2 GLU 41 + HA ALA 42 OK 52 66 100 78 3.1-4.7 ~701=40, 7.1=32, 734/6.2=26, 26/6.4=21 HB2 PRO 38 - HA ALA 42 poor 17 63 28 - 3.9-7.8 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 6.9-8.0 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 7.0-10.0 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.3-7.8 HG3 GLU 76 - HA ALA 43 far 0 99 0 - 8.1-16.5 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.4-8.9 HG3 GLU 76 - HA ALA 42 far 0 93 0 - 9.5-18.8 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.5-13.4 Violated in 6 structures by 0.02 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.53 A increased from 4.27 A): 1 out of 10 assignments used, quality = 1.00: QQG VAL 104 + HA ALA 102 OK 100 100 100 100 3.6-4.4 1219/513=67, 4.7/1587=54, 1211/2.9=53, 3593/2.1=42...(21) QG2 ILE 100 - HA ALA 402 far 2 65 3 - 4.4-17.5 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 5.3-20.5 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 5.6-8.2 QD1 ILE 100 - HA ALA 402 far 0 99 0 - 5.7-15.6 QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.7-7.7 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 5.7-9.6 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 5.9-19.3 QQG VAL 104 - HA ALA 402 far 0 100 0 - 6.6-17.7 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.68 A increased from 3.46 A): 1 out of 9 assignments used, quality = 0.96: QB GLN 105 + HA ALA 102 OK 96 99 100 96 2.6-3.5 1216/513=49, 2.1/1588=46, 4.0/496=32, 4.7/1586=29...(10) QG PRO 126 - HA ALA 402 far 0 81 0 - 5.2-26.5 QB GLU 114 - HA ALA 402 far 0 71 0 - 6.4-22.2 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 7.2-9.3 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 8.1-11.8 HG3 PRO 97 - HA ALA 402 far 0 97 0 - 8.5-20.2 QG PRO 126 - HA ALA 102 far 0 81 0 - 9.0-17.0 HB3 PRO 58 - HA ALA 402 far 0 93 0 - 9.2-19.1 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 9.7-11.3 Violated in 2 structures by 0.01 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.65 A increased from 4.13 A): 1 out of 6 assignments used, quality = 0.74: QG GLN 105 + HA ALA 102 OK 74 76 98 100 1.7-4.8 2.1/1587=93, 2.3/496=70, 1215/513=56, 2.3/497=54...(9) HG2 GLN 101 - HA ALA 102 far 5 100 5 - 3.0-6.4 HB2 PRO 98 - HA ALA 102 far 2 78 3 - 4.9-7.2 HG2 GLU 114 - HA ALA 402 far 0 95 0 - 8.2-25.6 HB2 PRO 58 - HA ALA 402 far 0 90 0 - 8.3-18.2 HB2 PRO 58 - HA ALA 102 far 0 90 0 - 10.0-14.4 Violated in 1 structures by 0.01 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 8.5-11.2 HD2 PRO 109 + HA ALA 402 far 0 73 0 - 9.4-27.5 Violated in 20 structures by 5.10 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 2.0-4.8 496=99, 2.3/1588=78, 4.0/1587=72, 1.7/497=64...(11) Violated in 0 structures by 0.00 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.3-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.4-7.3 H ILE 100 - HA ALA 402 far 0 98 0 - 7.7-22.5 H ARG 103 - HA ALA 402 far 0 93 0 - 10.0-25.8 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.8 2.9=100 H GLY 106 - HA ALA 102 far 7 92 8 - 4.2-5.9 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 3.4-4.5 513=98, 1216/1587=73, 1219/1586=55, 495/3.6=51...(12) Violated in 1 structures by 0.02 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 5.34 A increased from 4.50 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 2.9-5.4 4215/4145=93, 4216/4146=89, 4.4/882=83, 779/4.9=74...(20) QD2 LEU 62 + QB ALA 361 OK 62 100 65 95 3.5-7.3 4214/6.7=45, 4216/158=33, 4218/7.8=31, 2.1/1596=23...(15) Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 5.04 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.91: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 2.1-5.0 889/882=80, 3.9/1603=63, 6.0=59, 2.1/4209=59...(15) QD1 LEU 62 + QB ALA 361 OK 32 87 43 87 3.2-8.2 4306/171=37, 2.1/1595=27, 2269/5.9=16, 2279/6.9=12...(18) Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 65 + QB ALA 61 OK 93 96 98 100 2.1-4.3 2.1/1598=77, 3.1/4142=71, 272/266=62, 281/277=61...(15) QD2 LEU 65 - QB ALA 361 far 2 96 3 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 4.54 A increased from 3.82 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QB ALA 61 OK 100 100 100 100 1.4-4.6 2.1/1597=72, 3.1/4142=69, 4289/4145=62, 271/266=55...(17) QD1 LEU 65 - QB ALA 361 far 7 100 8 - 4.1-8.1 QD2 LEU 89 - QB ALA 61 far 0 93 0 - 5.7-8.7 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 6.9-10.9 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 7.9-10.4 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 8.7-11.1 Violated in 3 structures by 0.01 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 5.28 A increased from 4.22 A): 2 out of 8 assignments used, quality = 0.86: HG LEU 65 + QB ALA 61 OK 77 83 93 100 2.3-5.4 2.1/1598=91, 2.1/1597=89, 3.0/4142=87, 270/266=61...(9) QG2 VAL 119 + QB ALA 61 OK 40 93 48 90 3.3-6.9 250/244=67, 181/171=38, 3977/158=28, 1753/1746=18...(7) HG LEU 65 - QB ALA 361 far 0 83 0 - 6.5-10.2 QG2 VAL 119 - QB ALA 361 far 0 93 0 - 7.2-8.9 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.3-10.9 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.5-9.7 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 7.9-11.7 QD2 LEU 68 - QB ALA 361 far 0 60 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.43: QG2 THR 56 + QB ALA 61 OK 43 93 48 97 2.8-4.9 1768=68, 894/2.9=42, 248/244=37, 2465/5.6=22...(10) HG3 GLN 91 - QB ALA 361 poor 17 87 20 - 2.0-11.6 HB3 LEU 62 - QB ALA 361 far 13 89 15 - 3.3-10.9 HB3 LEU 62 - QB ALA 61 far 9 89 10 - 3.8-5.3 QG2 THR 56 - QB ALA 361 far 2 93 3 - 3.6-10.1 HG3 GLN 91 - QB ALA 61 far 0 87 0 - 4.4-7.4 Violated in 13 structures by 0.42 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 115 + QB ALA 61 far 0 87 0 - 4.6-7.6 QB ALA 55 + QB ALA 61 far 0 97 0 - 6.9-9.0 QB ALA 55 + QB ALA 361 far 0 97 0 - 7.5-12.9 QB ALA 115 + QB ALA 361 far 0 87 0 - 7.5-9.8 QB ALA 102 + QB ALA 61 far 0 76 0 - 8.8-12.9 Violated in 20 structures by 2.19 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.65: QB TYR 52 + QB ALA 61 OK 65 68 95 100 1.3-5.5 2.1/1665=98, 262/266=67, 7.5/277=25, ~870=23...(9) QB TYR 52 - QB ALA 361 poor 6 68 35 27 3.4-9.0 2059/3310=14, 2060/1746=10, 2059/3310=4, ~870=1 HA ARG 44 - QB ALA 61 far 0 71 0 - 9.7-12.5 Violated in 1 structures by 0.05 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 17 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.6-4.0 3.0/882=84, 4.9=66, 2369/1597=40, ~173=36...(15) HD2 PRO 97 - QB ALA 61 far 14 90 15 - 4.2-8.8 HA3 GLY 94 - QB ALA 361 lone 5 93 38 14 1.9-13.9 4.9/3310=5, 3309/3.6=3, 112/158=2 HD3 PRO 58 - QB ALA 361 far 5 95 5 - 4.0-10.7 HA GLU 113 - QB ALA 361 far 2 100 3 - 4.9-12.7 HA LEU 62 - QB ALA 361 far 2 81 3 - 4.9-9.7 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.1-6.9 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 5.4-8.9 HA GLU 113 - QB ALA 61 far 0 100 0 - 5.6-10.1 HA GLU 54 - QB ALA 61 far 0 60 0 - 5.9-8.8 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 6.7-11.7 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.1-10.5 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.2-9.6 HA ARG 66 - QB ALA 361 far 0 100 0 - 8.4-13.0 HA VAL 104 - QB ALA 61 far 0 100 0 - 8.7-12.1 HA GLU 54 - QB ALA 361 far 0 60 0 - 8.9-12.4 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 3 out of 14 assignments used, quality = 0.94: HA GLN 59 + QB ALA 61 OK 81 96 85 99 4.2-5.2 877/882=64, 3.6/1671=47, 5.3/1605=43, 2198/5.6=37...(18) HA PHE 92 + QB ALA 61 OK 57 71 88 92 1.7-4.4 3230/1598=39, 3.0/1166=29, 84/266=29, 3240/277=26...(12) HA GLN 59 + QB ALA 361 OK 23 96 48 50 1.8-10.5 84/266=10, 2195/5.9=9, 2196/5.9=9, 2195/1595=8...(13) HA PHE 92 - QB ALA 361 poor 18 71 25 - 3.0-9.6 HA GLN 91 - QB ALA 361 poor 8 100 25 31 3.6-13.6 1863/882=11, 3220/4.9=10, 2289/4209=4, 1873/5.8=3...(7) HA PRO 112 - QB ALA 61 far 0 96 0 - 5.0-8.2 HA GLN 91 - QB ALA 61 far 0 100 0 - 5.2-8.0 HA PRO 112 - QB ALA 361 far 0 96 0 - 7.6-11.1 QA GLY 121 - QB ALA 61 far 0 98 0 - 8.9-12.3 HA GLN 105 - QB ALA 61 far 0 99 0 - 9.3-13.3 HB3 SER 111 - QB ALA 61 far 0 68 0 - 9.6-13.0 HA ARG 46 - QB ALA 61 far 0 95 0 - 9.8-12.3 HB3 SER 111 - QB ALA 361 far 0 68 0 - 9.9-15.2 QA GLY 121 - QB ALA 361 far 0 98 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.60 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.85: HA PRO 58 + QB ALA 61 OK 85 100 98 87 2.2-3.8 42/244=49, 872/2.9=42, 875/882=26, 110/158=13...(7) HA PRO 58 - QB ALA 361 far 0 100 0 - 5.4-8.1 Violated in 2 structures by 0.01 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.85 A increased from 4.09 A): 1 out of 9 assignments used, quality = 0.59: HG3 GLU 60 + QB ALA 61 OK 59 63 95 98 3.2-5.5 2229/1600=47, 6.3=45, ~891=44, ~2249=44...(10) HG3 GLU 60 - QB ALA 361 far 6 63 10 - 3.1-12.1 HB VAL 88 - QB ALA 61 far 0 100 0 - 6.1-9.9 QG GLU 99 - QB ALA 61 far 0 96 0 - 7.6-11.7 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 8.2-12.3 HB VAL 88 - QB ALA 361 far 0 100 0 - 8.6-12.0 QB GLN 107 - QB ALA 61 far 0 65 0 - 8.7-12.3 HB2 LEU 87 - QB ALA 361 far 0 100 0 - 8.7-15.4 QG GLU 99 - QB ALA 361 far 0 96 0 - 9.6-13.3 Violated in 2 structures by 0.04 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 0 out of 15 assignments used, quality = 0.00: QG GLU 53 + QB ALA 61 far 14 96 15 - 2.6-6.5 HB2 GLU 60 + QB ALA 61 far 14 92 15 - 4.0-4.9 HB2 GLU 60 + QB ALA 361 far 9 92 10 - 2.8-12.0 HB3 GLN 64 + QB ALA 61 far 3 100 3 - 3.2-6.9 HB3 GLN 64 + QB ALA 361 far 0 100 0 - 4.6-13.2 QG GLU 90 + QB ALA 361 far 0 100 0 - 5.9-14.7 QG GLU 53 + QB ALA 361 far 0 96 0 - 6.6-12.7 HB2 LEU 68 + QB ALA 61 far 0 78 0 - 6.7-10.0 QB GLU 67 + QB ALA 61 far 0 85 0 - 7.6-10.6 QB GLU 67 + QB ALA 361 far 0 85 0 - 7.8-13.8 QB GLU 114 + QB ALA 61 far 0 65 0 - 7.8-11.5 QG GLU 90 + QB ALA 61 far 0 100 0 - 8.1-11.2 HB2 LEU 118 + QB ALA 61 far 0 83 0 - 8.4-12.5 QB GLU 114 + QB ALA 361 far 0 65 0 - 8.4-13.2 QB GLU 85 + QB ALA 61 far 0 87 0 - 9.2-13.1 Violated in 15 structures by 0.27 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 5 65 8 - 3.9-9.3 HG3 PRO 58 + QB ALA 61 far 0 65 0 - 5.2-6.8 HG3 GLU 113 + QB ALA 361 far 0 100 0 - 5.4-13.5 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 6.2-11.9 Violated in 19 structures by 0.93 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG2 ILE 100 far 0 100 0 - 3.9-5.5 QD1 LEU 96 + QG2 ILE 400 far 0 100 0 - 5.2-10.6 Violated in 20 structures by 2.18 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 + QG2 ILE 100 far 3 63 5 - 3.0-5.7 QG1 VAL 119 + QG2 ILE 400 far 0 63 0 - 6.1-10.7 Violated in 20 structures by 2.11 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.0-3.2 3.2=100 HB3 LEU 122 - QG2 ILE 100 far 7 100 8 - 3.2-7.2 HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 4.5-7.0 HB2 LEU 96 - QG2 ILE 400 far 0 65 0 - 4.8-13.5 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 6.3-11.5 HB3 LEU 122 - QG2 ILE 400 far 0 100 0 - 9.1-13.4 Violated in 2 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.72 A increased from 3.51 A): 2 out of 15 assignments used, quality = 0.95: QB GLU 99 + QG2 ILE 100 OK 91 92 100 99 3.0-3.6 2.1/1613=62, 4.0/1674=42, 2.5/2034=41, ~3457=32...(19) HB3 PRO 97 + QG2 ILE 100 OK 47 100 48 100 3.8-5.8 3.0/1614=49, 2.3/3385=34, 3.0/1616=31, 1.8/3396=29...(28) HB2 GLN 101 - QG2 ILE 400 far 7 68 10 - 2.6-13.8 QB GLU 54 - QG2 ILE 100 lone 6 95 35 17 2.8-5.9 2193/237=8, 2.1/3876=7, ~3876=3 HG3 GLN 101 - QG2 ILE 400 far 4 78 5 - 4.0-15.6 HB2 GLU 125 - QG2 ILE 100 far 3 63 5 - 3.8-9.1 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 4.5-6.1 HB3 PRO 97 - QG2 ILE 400 far 0 100 0 - 5.2-12.5 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 5.5-11.2 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 5.6-7.2 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 5.8-11.7 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 9.1-12.6 HB2 GLU 113 - QG2 ILE 400 far 0 93 0 - 9.4-17.9 HB2 GLU 125 - QG2 ILE 400 far 0 63 0 - 9.7-16.7 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 99 1.6-2.6 3457/2.1=51, 2.1/1612=49, 3475/3.2=49, 3450/1674=45...(15) QG GLU 125 - QG2 ILE 100 far 6 78 8 - 3.9-9.0 QG GLU 99 - QG2 ILE 400 far 0 96 0 - 6.2-10.3 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 7.3-9.1 QB GLN 107 - QG2 ILE 400 far 0 65 0 - 7.3-14.3 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.6-12.4 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 7.9-15.2 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 8.2-15.9 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 4.17 A increased from 3.92 A): 1 out of 5 assignments used, quality = 0.95: HD3 PRO 97 + QG2 ILE 100 OK 95 100 95 100 2.1-4.8 2728/3.0=75, 3327/3465=60, 3378/2.1=52, 1.8/1616=46...(33) QD ARG 103 - QG2 ILE 100 far 12 100 13 - 3.0-6.9 QD ARG 124 - QG2 ILE 100 far 2 87 3 - 4.7-7.5 HD3 PRO 97 - QG2 ILE 400 far 0 100 0 - 6.6-11.2 QD ARG 103 - QG2 ILE 400 far 0 100 0 - 8.3-14.7 Violated in 2 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; 5.13 A increased from 4.10 A): 1 out of 10 assignments used, quality = 0.79: HD2 PRO 97 + QG2 ILE 100 OK 79 81 98 100 3.0-5.7 1.8/1614=97, 4.8/3465=70, ~2728=69, ~3378=60...(33) HD3 PRO 58 - QG2 ILE 100 poor 10 87 40 28 4.8-8.9 4181/3465=16, 2160/237=9, 2731/3.0=5 HD3 PRO 58 - QG2 ILE 400 far 2 87 3 - 5.6-11.8 HD2 PRO 126 - QG2 ILE 100 far 2 71 3 - 4.7-10.7 HA VAL 104 - QG2 ILE 100 far 0 100 0 - 6.3-8.0 HA3 GLY 94 - QG2 ILE 400 far 0 98 0 - 6.5-17.1 HD2 PRO 97 - QG2 ILE 400 far 0 81 0 - 6.5-11.1 HA GLU 113 - QG2 ILE 400 far 0 100 0 - 7.8-16.0 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 8.5-11.7 HA VAL 104 - QG2 ILE 400 far 0 100 0 - 9.0-15.2 Violated in 1 structures by 0.03 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.1-2.7 3.2=97, 3.0/1674=39, 3.9/1611=36, 2732/3.0=35...(26) HA ILE 100 - QG2 ILE 400 far 0 97 0 - 7.3-12.0 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.57: QD2 LEU 62 + QB ALA 116 OK 57 99 58 99 3.0-4.5 2.1/1619=67, 4208=56, 4218/4135=35, ~3885=27...(21) QD2 LEU 62 - QB ALA 416 far 5 99 5 - 3.6-6.1 Violated in 17 structures by 0.80 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + QB ALA 116 OK 96 99 98 99 1.4-3.3 4301=81, 2.1/1618=54, 3837/3842=29, 978/2.9=29...(25) QD1 LEU 62 - QB ALA 416 poor 11 99 23 51 2.6-5.5 4306/176=21, 4301=9, 2260/4208=8, 2302/162=5...(11) Violated in 4 structures by 0.08 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.43 A increased from 3.23 A): 2 out of 17 assignments used, quality = 0.98: HB3 PRO 58 + QB ALA 116 OK 97 100 98 100 1.2-4.0 2138=81, 2.3/1621=61, 1.8/2132=34, 2.3/1625=33...(24) QB GLN 59 + QB ALA 116 OK 29 57 53 96 1.1-5.7 2.5/1622=37, 3.2/840=27, 3.9/850=25, 2.5/2206=23...(21) QB GLN 59 - QB ALA 416 poor 11 57 20 - 1.3-7.0 HB3 PRO 58 - QB ALA 416 far 10 100 10 - 3.4-6.2 HB2 PRO 112 - QB ALA 116 far 9 87 10 - 3.6-5.3 HG3 GLN 101 - QB ALA 416 far 8 65 13 - 3.3-15.1 HG2 PRO 109 - QB ALA 416 far 2 68 3 - 3.5-13.7 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 4.1-12.9 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 4.2-14.2 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 4.8-8.4 QB GLN 105 - QB ALA 416 far 0 92 0 - 5.5-16.2 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 5.9-8.1 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 6.1-10.3 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 6.9-10.6 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 7.8-11.1 QB GLN 105 - QB ALA 116 far 0 92 0 - 8.3-11.6 HG3 PRO 98 - QB ALA 416 far 0 78 0 - 8.4-18.6 Violated in 1 structures by 0.02 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 1 out of 13 assignments used, quality = 0.67: HG2 PRO 58 + QB ALA 116 OK 67 89 78 98 1.9-5.1 2.3/2138=59, 2.3/2132=33, ~2136=29, 3.8/1625=28...(19) HG3 GLU 113 - QB ALA 116 far 6 83 8 - 3.8-6.1 HG2 PRO 58 - QB ALA 416 far 4 89 5 - 3.6-6.5 HG3 GLU 113 - QB ALA 416 far 4 83 5 - 3.3-10.2 HB VAL 119 - QB ALA 116 far 3 68 5 - 3.8-6.9 HB VAL 119 - QB ALA 416 far 0 68 0 - 4.8-10.8 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.5-6.7 HB2 LEU 89 - QB ALA 416 far 0 78 0 - 5.6-13.9 HG3 GLU 114 - QB ALA 416 far 0 68 0 - 6.6-12.6 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 6.6-9.7 QG GLU 54 - QB ALA 416 far 0 83 0 - 6.6-13.0 QG GLU 54 - QB ALA 116 far 0 83 0 - 7.7-11.0 HG3 GLU 85 - QB ALA 416 far 0 92 0 - 9.9-16.9 Violated in 5 structures by 0.32 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 9 assignments used, quality = 0.35: HG3 GLN 59 + QB ALA 116 OK 35 71 50 98 3.4-5.1 2.5/4137=71, 3.5/850=31, 1.8/2206=29, 2205=28...(19) HG3 GLN 59 - QB ALA 416 poor 18 71 40 65 1.9-9.6 1.8/2206=21, 2205=15, 7.2/4262=12, 7.2/4257=12...(10) HG2 GLU 60 - QB ALA 416 far 4 87 5 - 2.6-11.3 QG GLN 105 - QB ALA 416 far 2 73 3 - 3.9-16.0 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 6.5-9.5 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.4-8.6 HB2 PRO 98 - QB ALA 416 far 0 71 0 - 7.4-18.7 QG GLN 105 - QB ALA 116 far 0 73 0 - 7.5-11.7 QG GLN 107 - QB ALA 416 far 0 93 0 - 7.8-13.2 Violated in 20 structures by 1.16 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.60 A increased from 3.20 A): 2 out of 19 assignments used, quality = 0.95: HA GLU 113 + QB ALA 116 OK 91 92 100 100 2.4-3.6 3842=86, 575/1294=42, 3837/1619=40, 3.9/3839=33...(14) HD3 PRO 58 + QB ALA 116 OK 39 100 40 99 3.5-6.8 2.3/1621=67, 3.0/2138=54, 3.0/2132=32, 3.6/1625=31...(17) HA3 GLY 94 - QB ALA 416 poor 19 71 28 - 2.4-15.7 HD3 PRO 58 - QB ALA 416 far 7 100 8 - 2.2-8.0 HD2 PRO 97 - QB ALA 416 far 2 100 3 - 2.2-12.0 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 4.5-11.5 HA GLU 113 - QB ALA 416 far 0 92 0 - 4.7-9.1 HA VAL 104 - QB ALA 416 far 0 90 0 - 5.8-14.5 HA2 GLY 110 - QB ALA 416 far 0 99 0 - 5.9-15.3 HA GLU 54 - QB ALA 416 far 0 87 0 - 6.0-12.6 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.3-7.4 HA VAL 104 - QB ALA 116 far 0 90 0 - 6.5-9.6 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 6.5-16.4 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 6.8-10.1 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.2-11.1 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 7.4-11.4 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 8.7-10.4 HA ARG 66 - QB ALA 116 far 0 95 0 - 9.5-11.7 HA ARG 66 - QB ALA 416 far 0 95 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 4.21 A increased from 3.97 A): 1 out of 10 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.6-4.1 3.0/1294=81, 2075=61, ~533=34, ~631=34...(11) HA2 GLY 57 - QB ALA 416 far 6 81 8 - 1.9-9.5 HA GLU 60 - QB ALA 416 far 5 99 5 - 2.2-10.5 HA2 GLY 57 - QB ALA 116 far 2 81 3 - 4.7-8.5 HA THR 56 - QB ALA 416 far 0 73 0 - 4.9-12.8 HA GLU 60 - QB ALA 116 far 0 99 0 - 5.1-8.4 HA ALA 117 - QB ALA 416 far 0 96 0 - 5.1-9.2 HA GLU 53 - QB ALA 416 far 0 100 0 - 7.4-14.4 HA THR 56 - QB ALA 116 far 0 73 0 - 8.0-11.8 HA GLU 53 - QB ALA 116 far 0 100 0 - 8.1-12.7 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.91 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 58 + QB ALA 116 OK 92 100 93 100 3.3-5.9 2.3/2138=94, 3.8/1621=77, 2.3/2132=63, ~2136=58...(19) HA PRO 58 - QB ALA 416 far 10 100 10 - 3.4-8.2 Violated in 4 structures by 0.14 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: HB2 LYS 80 + QB ALA 343 far 0 99 0 - 4.7-18.9 QB ARG 66 + QB ALA 343 far 0 100 0 - 6.7-14.8 QB ARG 66 + QB ALA 43 far 0 100 0 - 7.8-9.9 HB2 LYS 80 + QB ALA 43 far 0 99 0 - 8.1-12.9 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 8.4-12.5 Violated in 20 structures by 3.40 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 4.70 A increased from 3.76 A): 1 out of 5 assignments used, quality = 0.73: QB ARG 46 + QB ALA 43 OK 73 73 100 100 3.8-4.7 2505/2504=76, 1584/2.1=76, 3.4/1653=59, ~694=37...(15) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.0-8.5 HB3 GLU 81 - QB ALA 343 far 0 98 0 - 7.3-20.4 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 8.1-10.8 HB3 GLU 81 - QB ALA 43 far 0 98 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.89 A increased from 3.46 A): 1 out of 11 assignments used, quality = 0.83: QB GLN 71 + QB ALA 43 OK 83 97 100 85 1.5-4.0 3.9/1652=42, 5.2/1632=34, ~696=24, 6.4/2633=21...(7) QB GLU 67 - QB ALA 343 far 2 99 3 - 4.2-16.7 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.0-6.8 QB GLN 71 - QB ALA 343 far 0 97 0 - 6.6-14.2 QB GLU 67 - QB ALA 43 far 0 99 0 - 6.9-8.5 QG GLU 90 - QB ALA 43 far 0 97 0 - 7.5-14.0 HG3 MET 83 - QB ALA 43 far 0 83 0 - 7.9-11.1 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.6-11.4 HG3 PRO 40 - QB ALA 343 far 0 85 0 - 8.7-17.3 QG GLU 90 - QB ALA 343 far 0 97 0 - 9.1-16.3 HB3 GLN 64 - QB ALA 343 far 0 97 0 - 9.4-18.8 Violated in 4 structures by 0.02 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: HA ARG 44 + QB ALA 43 OK 90 93 100 96 3.6-3.9 3.0/716=58, 4.8=39, 3.0/1825=30, 4.0/1824=21...(15) HB3 TRP 72 + QB ALA 43 OK 89 90 100 99 1.7-2.6 2633=56, 3.0/1632=52, 1.8/1630=47, 3.9/1652=34...(16) QB PRO 40 + QB ALA 43 OK 38 97 45 88 3.8-4.4 2.2/1631=64, ~740=25, 1567/1651=25, 695/2.9=16...(10) QB PRO 40 - QB ALA 343 far 0 97 0 - 8.0-14.3 HD3 ARG 78 - QB ALA 43 far 0 71 0 - 9.4-14.4 HA ARG 44 - QB ALA 343 far 0 93 0 - 9.5-16.2 HB3 TRP 72 - QB ALA 343 far 0 90 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.65: HB2 TRP 72 + QB ALA 43 OK 65 65 100 100 1.8-3.1 1.8/2633=75, 3.0/1632=69, 3.9/1652=47, 3.9/1651=42...(11) HB2 PHE 47 - QB ALA 43 poor 13 81 25 64 4.2-6.9 6.1/1627=25, 7.0/1653=19, 1810/4.8=18, 674/678=14...(6) Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.63 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.69: HA PRO 40 + QB ALA 43 OK 69 96 100 72 2.6-3.6 740/2.9=45, 51/1651=30, 2.2/1629=12, ~695=11 Violated in 3 structures by 0.01 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.64 A increased from 3.24 A): 1 out of 1 assignment used, quality = 0.90: HA TRP 72 + QB ALA 43 OK 90 93 100 96 1.7-4.0 3.0/2633=47, 3.0/1652=46, 3.0/1630=39, 50/1651=33...(10) Violated in 1 structures by 0.02 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 4.40 A increased from 3.91 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 68 + QB ALA 43 OK 99 100 100 99 3.1-4.5 2504=87, 2505/1627=58, 1582/2.1=58, 2532/1653=32...(8) QD2 LEU 68 - QB ALA 343 far 0 100 0 - 7.8-13.5 HG LEU 65 - QB ALA 43 far 0 99 0 - 8.8-10.8 Violated in 1 structures by 0.01 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; 3.89 A increased from 3.11 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 73 + QE MET 83 OK 95 100 95 100 1.8-4.4 2.1/4122=94, 2997/1636=62, 3.1/4123=62, 2.1/2937=57...(27) QD1 LEU 73 - QE MET 383 far 17 100 18 - 3.9-7.1 ?HB3 LEU 73 - QE MET 83 poor 13 39 53 63 2.8-5.5 1777/2937=14, 1915/4122=14, 755/4128=14, 237/2648=10...(11) HB3 ARG 44 - QE MET 83 far 0 92 0 - 7.7-11.0 HB3 ARG 44 - QE MET 383 far 0 92 0 - 9.0-15.0 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.9-11.8 Violated in 4 structures by 0.06 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.90 A increased from 2.57 A): 1 out of 8 assignments used, quality = 0.93: QD1 LEU 84 + QE MET 83 OK 93 100 98 95 1.7-3.2 2994=44, 3004/2977=26, 2997/1635=23, 2861/1639=21...(19) ?HB3 LEU 73 - QE MET 83 far 17 95 18 - 2.8-5.5 QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.3-6.4 QD1 LEU 84 - QE MET 383 far 0 100 0 - 4.8-7.8 QD1 LEU 87 - QE MET 383 far 0 100 0 - 5.7-9.2 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.5-11.2 QD2 LEU 89 - QE MET 83 far 0 100 0 - 9.9-12.0 Violated in 3 structures by 0.06 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 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.1-8.7 HG2 MET 83 - QE MET 383 far 0 100 0 - 5.6-12.4 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.8-10.5 HD3 ARG 44 - QE MET 383 far 0 98 0 - 8.0-16.3 HB2 CYS 69 - QE MET 383 far 0 100 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 77 + QE MET 83 far 17 99 18 - 1.9-5.5 HB VAL 77 + QE MET 383 far 0 99 0 - 5.5-10.9 HB2 LEU 68 + QE MET 83 far 0 81 0 - 9.5-12.5 Violated in 19 structures by 1.67 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.75 A increased from 3.00 A): 1 out of 6 assignments used, quality = 0.87: HA LYS 80 + QE MET 83 OK 87 98 93 96 1.9-4.0 2861/1636=46, 3.6/1649=37, 2.9/1650=36, 2903/1648=31...(18) HA LEU 84 - QE MET 83 far 2 87 3 - 4.2-5.8 HA LYS 80 - QE MET 383 far 0 98 0 - 5.0-11.5 HA ARG 66 - QE MET 83 far 0 85 0 - 7.1-9.6 HA LEU 84 - QE MET 383 far 0 87 0 - 7.7-10.6 HA ARG 66 - QE MET 383 far 0 85 0 - 8.2-12.8 Violated in 2 structures by 0.01 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.23 A increased from 3.56 A): 1 out of 2 assignments used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 3.8-4.3 3.0/2977=71, 2971/3.3=67, 3.0/1648=65, 5.2=52...(14) HA MET 83 - QE MET 383 far 0 100 0 - 6.2-12.7 Violated in 5 structures by 0.01 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 4.47 A increased from 3.98 A): 3 out of 10 assignments used, quality = 0.93: HA LEU 73 + QE MET 83 OK 60 60 100 100 2.2-4.7 2.9/4123=80, 4.3/4122=70, 3.0/4128=70, 4.1/2937=52...(14) HD3 PRO 75 + QE MET 83 OK 58 63 95 97 3.0-4.9 3.6/1643=65, 4315/1636=42, 6.9/2937=25, 6.9/1635=23...(11) QD ARG 74 + QE MET 83 OK 57 97 65 91 2.2-5.9 1066/1648=39, 7.0/1643=25, 6.6/2648=22, 5.1/996=20...(12) HD3 PRO 75 - QE MET 383 far 2 63 3 - 4.3-11.7 HD2 ARG 70 - QE MET 383 far 0 78 0 - 5.1-14.8 HD2 ARG 70 - QE MET 83 far 0 78 0 - 5.8-8.0 HA LEU 73 - QE MET 383 far 0 60 0 - 6.6-11.9 QD ARG 74 - QE MET 383 far 0 97 0 - 6.6-11.7 HD2 ARG 44 - QE MET 383 far 0 76 0 - 8.8-17.0 HD2 ARG 44 - QE MET 83 far 0 76 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.89 A increased from 3.91 A): 1 out of 5 assignments used, quality = 0.89: HD2 ARG 78 + QE MET 83 OK 89 92 98 100 2.7-4.9 3.5/1645=90, 3.5/277=36, 2804=28, 1.8/2797=28...(16) HD2 ARG 78 - QE MET 383 far 2 92 3 - 5.4-12.9 HD3 ARG 66 - QE MET 383 far 0 97 0 - 7.5-16.6 HD3 ARG 66 - QE MET 83 far 0 97 0 - 8.0-12.9 HB3 PHE 47 - QE MET 83 far 0 95 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.85 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.91: HA PRO 75 + QE MET 83 OK 91 99 98 94 1.5-4.3 3007/1636=49, 2676/1645=47, 2714/1647=25, 3.5/1012=15...(15) HA PRO 75 - QE MET 383 far 0 99 0 - 5.2-11.8 Violated in 2 structures by 0.03 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 3 out of 8 assignments used, quality = 0.99: HA SER 79 + QE MET 83 OK 93 100 95 98 3.1-4.3 4.8/1639=48, 3.0/1034=47, 3.6/1650=46, 5.8/1645=40...(14) HB2 SER 79 + QE MET 83 OK 74 100 80 93 2.7-5.3 3.7/1034=40, 4.5/1650=39, 6.2/1639=32, 7.3/1645=22...(13) HA VAL 77 + QE MET 83 OK 46 76 63 97 3.8-5.8 2.9/1018=51, 3.2/1730=38, 3.6/1647=36, 6.1/1645=35...(13) HA VAL 77 - QE MET 383 far 0 76 0 - 6.1-10.1 HA SER 79 - QE MET 383 far 0 100 0 - 6.5-13.1 HA GLU 41 - QE MET 83 far 0 87 0 - 8.1-11.4 HB2 SER 79 - QE MET 383 far 0 100 0 - 8.6-14.1 HA GLU 41 - QE MET 383 far 0 87 0 - 8.9-17.1 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 8 assignments used, quality = 0.86: HB3 ARG 78 + QE MET 83 OK 86 100 98 89 1.6-3.3 2946/3.3=20, 2676/1643=19, 1.8/277=18, 3.5/1642=18...(15) ?HB3 LEU 73 - QE MET 83 far 9 58 15 - 2.8-5.5 HG3 ARG 70 - QE MET 383 far 2 100 3 - 3.4-14.6 HG3 ARG 70 - QE MET 83 far 0 100 0 - 5.2-7.8 HB3 ARG 78 - QE MET 383 far 0 100 0 - 6.5-12.1 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.4-12.6 QB ALA 63 - QE MET 383 far 0 89 0 - 9.7-16.6 Violated in 2 structures by 0.03 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 5.47 A increased from 4.61 A): 2 out of 7 assignments used, quality = 0.96: H GLN 82 + QE MET 83 OK 92 92 100 100 3.0-5.3 347/1648=82, 335/1649=77, 2982/3.3=66, 6.4/1639=50...(13) H GLU 85 + QE MET 83 OK 52 99 53 100 4.8-6.9 5.2/1636=75, 356/1648=69, 355/6.2=55, 6.9/1640=41...(9) H GLN 82 - QE MET 383 far 0 92 0 - 7.6-13.2 H GLU 85 - QE MET 383 far 0 99 0 - 8.1-13.2 HE21 GLN 71 - QE MET 383 far 0 100 0 - 8.3-16.3 H ALA 43 - QE MET 83 far 0 99 0 - 9.5-11.7 HE21 GLN 71 - QE MET 83 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 4 assignments used, quality = 0.96: H ARG 78 + QE MET 83 OK 86 87 100 99 1.4-3.1 1026/1645=51, 1025=37, 2714/1643=37, 295/1018=32...(20) H LEU 84 + QE MET 83 OK 74 100 75 99 2.7-5.0 3025/1636=59, 1078/2977=46, 353/1648=43, 3.6/1640=39...(13) H ARG 78 - QE MET 383 far 0 87 0 - 5.9-10.3 H LEU 84 - QE MET 383 far 0 100 0 - 7.4-11.9 Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 4.03 A increased from 3.79 A): 1 out of 2 assignments used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 1.9-4.1 1070=57, 3.0/1640=57, 3.8/2977=54, 1074/1636=53...(17) H MET 83 - QE MET 383 far 0 93 0 - 8.0-12.3 Violated in 1 structures by 0.00 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.42: H GLU 81 + QE MET 83 OK 42 100 43 99 4.1-6.2 3.6/1639=73, 1046/1636=54, 336/1648=50, 4.6/1650=44...(13) H GLU 81 - QE MET 383 far 0 100 0 - 5.9-13.4 Violated in 17 structures by 0.85 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.80: H LYS 80 + QE MET 83 OK 80 81 100 100 2.7-4.6 2.9/1639=89, 4.6/1649=55, 4.6/1034=42, 1040=31...(14) H LYS 80 - QE MET 383 far 2 81 3 - 5.2-12.7 Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 4.73 A increased from 3.78 A): 1 out of 5 assignments used, quality = 0.98: HD1 TRP 72 + QB ALA 43 OK 98 98 100 100 3.5-4.8 50/1632=72, 51/1631=66, 3.9/2633=63, 647/722=58...(15) HZ PHE 47 - QB ALA 43 far 0 99 0 - 6.6-9.5 HD1 TRP 72 - QB ALA 343 far 0 98 0 - 7.5-15.6 HZ PHE 47 - QB ALA 343 far 0 99 0 - 9.6-15.0 H LEU 86 - QB ALA 43 far 0 100 0 - 9.6-12.4 Violated in 1 structures by 0.00 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 4.27 A increased from 3.80 A): 1 out of 6 assignments used, quality = 0.95: H TRP 72 + QB ALA 43 OK 95 98 98 99 2.4-4.7 3.0/1632=73, 3.9/1628=56, 3.9/2633=52, 229/2635=45...(10) QE PHE 47 - QB ALA 43 far 0 93 0 - 5.4-7.9 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 6.0-8.1 HZ2 TRP 72 - QB ALA 343 far 0 97 0 - 6.1-15.9 QE PHE 47 - QB ALA 343 far 0 93 0 - 8.2-13.3 H TRP 72 - QB ALA 343 far 0 98 0 - 9.9-13.8 Violated in 3 structures by 0.03 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.77 A increased from 4.49 A): 1 out of 2 assignments used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 100 4.3-4.8 3.4/1627=62, ~1584=48, 127/3.6=42, 2532/2504=41...(19) H LEU 87 - QB ALA 43 far 0 100 0 - 8.3-11.6 Violated in 4 structures by 0.01 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.0-2.3 2.9=99 HE21 GLN 71 - QB ALA 43 far 2 100 3 - 3.5-5.8 H ALA 42 - QB ALA 43 far 0 97 0 - 4.0-4.5 HE21 GLN 71 - QB ALA 343 far 0 100 0 - 6.5-16.5 H GLN 82 - QB ALA 343 far 0 92 0 - 8.4-18.1 H ALA 42 - QB ALA 343 far 0 97 0 - 9.5-19.2 H GLU 85 - QB ALA 343 far 0 99 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.1-2.9 716=100, 121/2.9=54, 3.8/1825=26, 647/1651=24...(18) H ARG 44 - QB ALA 343 far 0 97 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 6 out of 10 assignments used, quality = 0.99: HZ PHE 92 + QB ALA 116 OK 74 76 100 98 1.7-3.7 117/2.1=53, 176=44, 2.2/162=38, 170/2138=26...(15) HE22 GLN 59 + QB ALA 116 OK 69 100 70 98 1.5-4.6 3.9/4137=47, 1.7/850=45, 3.5/1622=31, 856=31...(21) QD PHE 92 + QB ALA 116 OK 62 100 65 95 2.3-5.2 2.2/162=38, 147/1618=32, 3.8/176=29, 1687/4.6=29...(16) QD PHE 92 + QB ALA 416 OK 27 100 38 72 1.7-8.4 148/4140=35, 2.2/162=16, 4254/4257=11, 3.8/176=9...(15) HE22 GLN 59 + QB ALA 416 OK 26 100 35 73 1.1-9.2 1.7/850=17, 3.5/1622=16, 3.5/2206=15, 856=13...(13) HZ PHE 92 + QB ALA 416 OK 25 76 45 73 2.0-8.3 182/4140=31, 170/4257=26, 168/4262=23, 2.2/162=16...(7) H LEU 96 - QB ALA 416 poor 19 83 23 - 2.1-12.3 H LEU 96 - QB ALA 116 far 0 83 0 - 5.2-9.2 HE22 GLN 107 - QB ALA 416 far 0 92 0 - 7.6-15.6 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.86: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.2-3.6 2.2/176=56, ~117=54, 162=50, 3893/2.1=44...(29) QE PHE 92 + QB ALA 416 OK 34 78 48 91 1.6-7.3 165/4140=52, 156/4262=24, 162=21, 159/4257=20...(18) QD PHE 50 - QB ALA 116 far 0 100 0 - 6.1-10.2 QD PHE 50 - QB ALA 416 far 0 100 0 - 6.6-11.9 HD2 HIS 51 - QB ALA 416 far 0 97 0 - 8.4-15.7 HD2 HIS 51 - QB ALA 116 far 0 97 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 3 out of 12 assignments used, quality = 0.98: HE21 GLN 59 + QB ALA 116 OK 96 99 98 100 1.7-4.6 850=70, 3.9/4137=63, 1.7/856=42, 3.5/1622=41...(19) HE21 GLN 59 + QB ALA 416 OK 42 99 50 85 1.6-9.0 850=27, 3.5/1622=22, 3.5/2206=20, 848/4257=20...(14) HE21 GLN 101 + QB ALA 416 OK 29 100 35 83 1.7-14.8 3.5/4138=68, 1201/4140=37, ~482=10, 481/2.9=5 H ALA 95 - QB ALA 416 poor 9 96 33 30 1.6-13.0 7.0/4140=21, 439/1661=4, 163/840=3, 431/1659=2 H GLY 57 - QB ALA 416 far 5 97 5 - 4.0-10.9 H ALA 95 - QB ALA 116 far 0 96 0 - 5.7-9.2 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 5.7-12.0 H GLY 57 - QB ALA 116 far 0 97 0 - 6.6-10.1 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 6.7-10.6 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 6.9-11.4 H LEU 122 - QB ALA 116 far 0 85 0 - 7.1-8.8 H LEU 122 - QB ALA 416 far 0 85 0 - 8.9-12.6 Violated in 1 structures by 0.01 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 1.8-3.3 1294=94, 533/2.9=48, 3.0/1624=34, 1292/4137=32...(18) H ALA 61 - QB ALA 416 far 5 90 5 - 3.5-8.1 H GLY 94 - QB ALA 416 lone 2 100 28 8 1.6-14.2 4.5/1661=3, 2303/4301=2, 431/1658=2, 130/162=1 H ALA 61 - QB ALA 116 far 2 90 3 - 3.8-6.5 H GLY 94 - QB ALA 116 far 0 100 0 - 5.4-9.9 H ALA 117 - QB ALA 416 far 0 95 0 - 5.6-9.2 H GLU 90 - QB ALA 416 far 0 68 0 - 5.9-14.8 H GLU 90 - QB ALA 116 far 0 68 0 - 7.5-10.7 Violated in 3 structures by 0.02 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: H VAL 119 + QB ALA 116 far 5 100 5 - 4.3-5.7 H VAL 119 + QB ALA 416 far 0 100 0 - 5.2-10.4 H GLN 91 + QB ALA 416 far 0 96 0 - 6.0-14.1 H GLN 91 + QB ALA 116 far 0 96 0 - 6.7-10.6 Violated in 20 structures by 1.10 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 5.50 A increased from 4.82 A): 3 out of 6 assignments used, quality = 0.99: H LEU 62 + QB ALA 116 OK 97 100 98 100 3.3-6.0 4.4/1618=82, 889/1619=80, 2214/4137=53, 875/1625=47...(12) H LEU 93 + QB ALA 416 OK 33 85 45 87 1.7-12.6 3357/4140=65, 1173/4208=16, 6.4/1657=14, 2304/4301=12...(14) H LEU 93 + QB ALA 116 OK 30 85 45 80 2.9-8.6 1173/1618=34, 6.4/1657=33, 8.1/176=21, 4.6/1656=17...(10) H LEU 62 - QB ALA 416 far 5 100 5 - 4.1-7.9 H GLN 64 - QB ALA 416 far 0 93 0 - 6.4-11.2 H GLN 64 - QB ALA 116 far 0 93 0 - 6.6-9.8 Violated in 4 structures by 0.02 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 2.0-2.3 2.9=92, 533/1294=39, 982/4.6=21, 978/1619=21...(17) H GLN 59 + QB ALA 116 OK 51 92 60 93 1.1-4.9 837/4137=37, 836/1621=26, 3.9/2138=25, 840=19...(20) H GLN 59 - QB ALA 416 far 7 92 8 - 1.5-6.9 H ALA 116 - QB ALA 416 far 0 100 0 - 3.6-8.4 H GLN 101 - QB ALA 416 far 0 99 0 - 5.2-14.5 H LEU 89 - QB ALA 416 far 0 100 0 - 6.4-12.5 H LEU 89 - QB ALA 116 far 0 100 0 - 7.2-9.3 H GLN 101 - QB ALA 116 far 0 99 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.32 A increased from 4.73 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.4-5.3 1271=97, 2.9/3842=90, 634/2.9=70, 1267/3839=69...(15) H GLY 110 - QB ALA 416 far 10 96 10 - 4.3-14.3 H GLU 113 - QB ALA 416 far 5 100 5 - 5.4-9.8 H GLY 110 - QB ALA 116 far 0 96 0 - 6.7-9.3 H VAL 88 - QB ALA 416 far 0 60 0 - 8.5-13.7 H VAL 88 - QB ALA 116 far 0 60 0 - 9.0-11.5 Violated in 1 structures by 0.01 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QB ALA 61 far 11 76 15 - 3.1-5.8 QE TYR 52 + QB ALA 361 far 0 76 0 - 5.0-8.6 Violated in 20 structures by 0.99 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.49: QD TYR 52 + QB ALA 61 OK 49 81 65 94 1.7-4.8 244=77, 42/1605=29, 2.1/1602=29, 248/1600=24...(9) QD TYR 52 - QB ALA 361 far 2 81 3 - 3.6-8.4 Violated in 4 structures by 0.16 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 4.00 A increased from 3.55 A): 2 out of 6 assignments used, quality = 0.92: QD PHE 50 + QB ALA 61 OK 78 78 100 100 2.0-4.3 2.2/1667=81, 277=68, ~71=47, ~2258=43...(14) QE PHE 92 + QB ALA 61 OK 63 100 65 96 2.2-5.3 158=42, 2.2/171=39, 110/1605=38, 187/882=26...(19) HD2 HIS 51 - QB ALA 61 far 5 98 5 - 4.3-8.0 QD PHE 50 - QB ALA 361 far 4 78 5 - 3.9-9.8 HD2 HIS 51 - QB ALA 361 far 0 98 0 - 4.9-14.2 QE PHE 92 - QB ALA 361 far 0 100 0 - 5.0-7.6 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.66: QE PHE 50 + QB ALA 61 OK 66 68 100 97 1.5-3.3 266=65, 2.2/277=48, 2258/2.1=45, 272/1597=18...(12) QE PHE 50 - QB ALA 361 far 0 68 0 - 4.4-8.9 Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 6 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 5.2-8.1 QE PHE 47 + QB ALA 361 far 0 100 0 - 6.4-11.6 H GLU 67 + QB ALA 61 far 0 93 0 - 7.0-9.7 H ILE 100 + QB ALA 61 far 0 96 0 - 7.7-12.4 H GLU 67 + QB ALA 361 far 0 93 0 - 8.1-13.9 H ARG 103 + QB ALA 61 far 0 89 0 - 9.0-13.4 Violated in 20 structures by 2.69 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 7 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.3 2.9=100 H ALA 61 - QB ALA 361 far 2 89 3 - 3.3-9.9 H GLU 114 - QB ALA 61 far 0 76 0 - 6.7-10.9 H LEU 118 - QB ALA 61 far 0 65 0 - 6.8-10.8 H GLU 114 - QB ALA 361 far 0 76 0 - 7.6-13.3 H LEU 118 - QB ALA 361 far 0 65 0 - 9.6-13.4 H ARG 123 - QB ALA 61 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.0-2.9 882=99, 173/2.9=52, 3.0/1603=33, 883/5.6=20...(23) H LEU 93 - QB ALA 61 far 10 98 10 - 3.5-6.5 H LEU 62 - QB ALA 361 far 5 100 5 - 3.7-9.3 H GLN 64 - QB ALA 361 far 2 100 3 - 3.6-11.7 H GLN 64 - QB ALA 61 far 2 100 3 - 3.8-5.7 H LEU 93 - QB ALA 361 far 0 98 0 - 4.5-12.1 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.80 A increased from 4.04 A): 1 out of 4 assignments used, quality = 0.95: H GLU 60 + QB ALA 61 OK 95 95 100 100 3.9-4.7 172/2.9=88, 175/882=67, 1776/1600=60, 2256/2.1=59...(14) H GLU 60 - QB ALA 361 lone 7 95 48 16 2.7-11.7 3.6/1604=9, 4.7/1672=6, 2256/2.1=1 H CYS 69 - QB ALA 61 far 0 100 0 - 7.9-11.0 H GLN 105 - QB ALA 61 far 0 93 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 5.40 A increased from 4.32 A): 3 out of 6 assignments used, quality = 0.95: H GLN 59 + QB ALA 61 OK 83 83 100 100 4.3-5.5 3.5/1605=89, 162/2.9=67, 4.7/1671=56, 161/1670=43...(19) H GLU 53 + QB ALA 61 OK 58 78 78 96 2.9-6.3 4.8/244=77, 4.0/1602=61, 797/266=49, 1775/1600=6 H GLN 59 + QB ALA 361 OK 25 83 50 61 3.1-10.2 77/266=32, 2.9/1604=12, 4308/1596=10, 842/5.9=9...(11) H GLU 53 - QB ALA 361 far 0 78 0 - 6.6-12.7 H GLN 101 - QB ALA 61 far 0 65 0 - 6.9-11.6 H GLN 101 - QB ALA 361 far 0 65 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 8 assignments used, quality = 0.00: H LEU 96 + QG2 ILE 400 far 0 98 0 - 5.5-14.2 HE22 GLN 59 + QG2 ILE 400 far 0 96 0 - 5.6-14.1 H LEU 96 + QG2 ILE 100 far 0 98 0 - 6.2-8.6 HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 6.9-11.6 HE22 GLN 107 + QG2 ILE 100 far 0 68 0 - 7.3-8.8 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 8.1-9.5 HE22 GLN 107 + QG2 ILE 400 far 0 68 0 - 8.7-16.5 QD PHE 92 + QG2 ILE 400 far 0 99 0 - 9.3-12.6 Violated in 20 structures by 1.14 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 1.5-3.0 4.0=88, 3.0/422=72, 3495/2.1=66, 233/3.2=58...(25) H ARG 103 - QG2 ILE 100 far 0 89 0 - 4.6-5.7 H ARG 103 - QG2 ILE 400 far 0 89 0 - 6.1-15.2 H ILE 100 - QG2 ILE 400 far 0 96 0 - 6.1-12.3 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.50 A increased from 4.99 A): 1 out of 10 assignments used, quality = 0.79: H LEU 122 + QG2 ILE 100 OK 79 99 98 82 3.9-5.7 5.5/4039=41, 7.1/1676=29, 592/1676=17, 7.4/3554=15...(8) HE21 GLN 101 - QG2 ILE 400 poor 20 89 35 64 3.1-15.3 476/3449=38, 58/237=20, 1.7/1208=7, 1200/3.2=6...(8) H GLY 57 - QG2 ILE 100 poor 16 78 20 - 5.6-9.1 HE21 GLN 59 - QG2 ILE 400 far 6 83 8 - 5.8-13.6 HE21 GLN 101 - QG2 ILE 100 far 2 89 3 - 6.1-8.4 H LEU 122 - QG2 ILE 400 far 0 99 0 - 6.4-13.8 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 7.2-10.4 H GLY 57 - QG2 ILE 400 far 0 78 0 - 7.3-13.5 H ALA 95 - QG2 ILE 400 far 0 73 0 - 7.5-15.4 H ALA 95 - QG2 ILE 100 far 0 73 0 - 8.6-10.1 Violated in 3 structures by 0.02 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.96 A increased from 4.41 A): 1 out of 8 assignments used, quality = 0.49: H ARG 124 + QG2 ILE 100 OK 49 63 95 82 2.5-5.0 4.0/4039=47, 5.3/3554=22, 7.1/1675=21, 3.6/4021=18...(7) H VAL 104 - QG2 ILE 100 poor 20 99 20 - 4.9-6.3 H GLY 121 - QG2 ILE 100 poor 14 99 23 62 4.9-6.9 592/1675=44, 8.3/4039=13, 1322/3.0=7, 621/3946=6...(6) H GLY 121 - QG2 ILE 400 far 5 99 5 - 4.6-14.3 H VAL 104 - QG2 ILE 400 far 0 99 0 - 7.1-14.6 H ALA 115 - QG2 ILE 400 far 0 65 0 - 8.3-14.1 H ARG 124 - QG2 ILE 400 far 0 63 0 - 9.5-14.0 H ALA 115 - QG2 ILE 100 far 0 65 0 - 9.9-12.1 Violated in 5 structures by 0.14 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 8 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.1-4.2 4.4=71, 3.6/422=63, 3494/2.1=60, 231/1674=58...(23) H GLN 101 - QG2 ILE 400 far 0 95 0 - 4.6-13.4 H GLY 127 - QG2 ILE 100 far 0 83 0 - 6.1-11.9 H ALA 116 - QG2 ILE 400 far 0 100 0 - 6.1-13.2 H GLN 59 - QG2 ILE 100 far 0 83 0 - 6.9-9.9 H GLN 59 - QG2 ILE 400 far 0 83 0 - 7.1-12.4 H ALA 116 - QG2 ILE 100 far 0 100 0 - 8.3-10.3 H GLY 127 - QG2 ILE 400 far 0 83 0 - 9.2-20.3 Violated in 1 structures by 0.01 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.40: QD2 LEU 62 + QB ALA 115 OK 40 100 40 99 4.2-5.7 1618/4.6=54, 977/982=43, ~4310=41, 147/1687=38...(18) QD2 LEU 62 - QB ALA 415 far 2 100 3 - 5.0-8.4 Violated in 19 structures by 1.09 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.49: QD1 LEU 96 + QB ALA 115 OK 49 81 65 93 1.6-5.5 165/1688=46, 3320=46, 182/178=35, 148/1687=28...(12) QD1 LEU 96 - QB ALA 415 far 0 81 0 - 5.4-11.0 Violated in 5 structures by 0.27 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 89 - QB ALA 115 poor 20 65 45 68 2.2-5.0 1287/2.9=34, 3744/3742=21, 3200/1687=12, 1279/5.7=11...(8) QD2 LEU 89 - QB ALA 415 far 0 65 0 - 4.5-12.1 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.3-8.1 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 8.0-11.1 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 8.2-9.5 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 9.7-12.1 Violated in 19 structures by 0.73 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 18 assignments used, quality = 0.59: QD2 LEU 118 + QB ALA 115 OK 42 81 53 98 1.8-4.4 3937/2.1=38, ~3942=31, 3917/2.9=26, 2.1/1683=26...(28) QQG VAL 104 + QB ALA 115 OK 30 78 95 41 1.8-3.7 3591/3320=17, 3580/1688=17, 3579/1687=7, 1.9/1684=4...(6) QD2 LEU 118 - QB ALA 415 far 0 81 0 - 4.1-13.6 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 4.5-8.3 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 4.6-8.5 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.8-8.1 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.3-7.1 QQG VAL 104 - QB ALA 415 far 0 78 0 - 5.5-11.5 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 5.9-9.3 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 6.2-12.7 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.2-9.8 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 6.9-9.7 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.9-9.5 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.1-13.4 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 7.6-11.5 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.7-14.2 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 9.0-11.2 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 9.1-15.3 Violated in 2 structures by 0.01 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 13 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.7-2.9 2.3/3686=56, 3887/2.1=56, 1.8/1685=56, 2.3/1684=45...(18) HG LEU 89 - QB ALA 115 far 2 89 3 - 4.2-7.8 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 4.8-8.0 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 5.6-11.5 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 6.5-8.6 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 6.7-17.0 HG LEU 89 - QB ALA 415 far 0 89 0 - 6.9-16.2 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 7.1-12.0 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 8.9-22.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.9-12.6 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.1-12.4 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 9.5-19.4 QB LEU 84 - QB ALA 115 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 2 out of 15 assignments used, quality = 0.91: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.7-3.2 2.3/1682=60, 1283/2.9=53, 3686=48, 1.8/1684=47...(15) HG LEU 118 + QB ALA 115 OK 68 73 95 97 2.7-4.1 2.1/1681=43, 3888/2.1=40, ~3942=38, ~3937=34...(14) HB2 LEU 93 - QB ALA 115 far 14 83 18 - 3.5-5.7 HB3 PRO 112 - QB ALA 115 far 12 100 13 - 3.9-5.7 HB2 LEU 93 - QB ALA 415 far 4 83 5 - 3.1-16.2 HB3 GLU 113 - QB ALA 415 lone 2 99 33 5 1.5-13.8 3.0/3840=3 QB ALA 61 - QB ALA 115 far 0 89 0 - 4.6-7.6 HG LEU 118 - QB ALA 415 far 0 73 0 - 4.9-14.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.2-9.7 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.3-7.3 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 6.5-16.4 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 6.6-11.7 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.5-9.8 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.9-10.5 HG LEU 122 - QB ALA 415 far 0 73 0 - 8.7-15.3 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 15 assignments used, quality = 0.98: HB2 PRO 109 + QB ALA 115 OK 97 100 98 100 1.9-3.8 2.3/1682=61, 1.8/3686=58, 2.3/1685=47, 3704/2.9=44...(17) HG LEU 93 + QB ALA 115 OK 39 100 55 70 2.1-5.4 2.1/3253=22, 2.1/3252=20, 3265/3320=17, 3284/1687=16...(8) HB VAL 104 - QB ALA 115 poor 9 60 38 41 2.8-6.0 1.9/1681=33, 3589/3320=12 HG LEU 93 - QB ALA 415 far 5 100 5 - 3.0-17.2 HB2 GLU 113 - QB ALA 415 lone 1 78 28 5 2.6-14.2 3.0/3840=4 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 4.8-15.7 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.9-6.9 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.4-16.7 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 6.8-18.4 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.2-10.3 HB VAL 104 - QB ALA 415 far 0 60 0 - 7.2-16.2 QB ARG 123 - QB ALA 415 far 0 81 0 - 9.1-14.8 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.2-11.5 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.3-12.9 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.8-13.1 Violated in 1 structures by 0.01 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 2 out of 22 assignments used, quality = 0.98: HG2 PRO 109 + QB ALA 115 OK 96 97 100 100 1.7-3.6 1.8/1682=68, 2.3/3686=51, 2.3/1684=42, 2.3/1686=38...(16) QB GLU 114 + QB ALA 115 OK 37 100 38 98 3.6-4.4 1282/2.9=54, 5.0=32, 3857/1263=27, 3.4/1689=26...(18) QB GLU 114 - QB ALA 415 far 0 100 0 - 4.1-14.3 HB2 LEU 118 - QB ALA 115 far 0 100 0 - 4.2-6.3 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.2-6.0 QB GLN 59 - QB ALA 415 far 0 99 0 - 4.2-11.2 QG GLU 90 - QB ALA 415 far 0 76 0 - 4.5-16.9 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 4.6-14.7 QB GLN 59 - QB ALA 115 far 0 99 0 - 4.8-9.2 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 5.4-11.3 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 5.5-14.1 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.6-7.8 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 5.9-17.1 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.3-9.3 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.4-17.9 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.6-16.7 QB GLU 85 - QB ALA 115 far 0 99 0 - 7.1-9.7 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 7.7-18.3 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.8-12.3 QB GLU 85 - QB ALA 415 far 0 99 0 - 8.8-15.9 HB3 GLN 64 - QB ALA 115 far 0 73 0 - 9.5-13.8 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.6-12.0 Violated in 3 structures by 0.01 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.70 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.5-4.8 2.3/1682=92, 3.0/3686=77, 3674=76, 1.8/3671=72...(17) HD2 PRO 109 - QB ALA 415 far 0 93 0 - 7.4-18.7 Violated in 3 structures by 0.01 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 4.30 A increased from 3.62 A): 1 out of 9 assignments used, quality = 1.00: QD PHE 92 + QB ALA 115 OK 100 100 100 100 1.9-4.2 2.2/1688=84, 3.8/178=54, 145=46, 3200/1680=39...(18) HE22 GLN 59 - QB ALA 415 far 12 99 13 - 1.6-14.2 H LEU 96 - QB ALA 415 far 5 95 5 - 4.7-12.7 H LEU 96 - QB ALA 115 far 2 95 3 - 4.1-10.1 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 5.0-9.2 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 5.6-8.0 QD PHE 92 - QB ALA 415 far 0 100 0 - 5.7-9.9 H PHE 50 - QB ALA 115 far 0 65 0 - 8.9-15.3 HE22 GLN 107 - QB ALA 415 far 0 78 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.99: QE PHE 92 + QB ALA 115 OK 99 100 100 99 1.3-3.3 180=78, 2.2/178=56, 2.2/1687=54, 165/1679=38...(16) QE PHE 92 - QB ALA 415 far 0 100 0 - 5.1-9.3 QD PHE 50 - QB ALA 115 far 0 71 0 - 6.9-11.0 QD PHE 50 - QB ALA 415 far 0 71 0 - 8.9-13.0 HD2 HIS 51 - QB ALA 115 far 0 96 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.24 A increased from 3.99 A): 2 out of 8 assignments used, quality = 0.98: H GLU 114 + QB ALA 115 OK 96 97 100 100 3.6-4.2 534/2.9=80, 1279/1680=49, 1277/5.0=47, 5.7=40...(19) H LEU 118 + QB ALA 115 OK 45 92 53 93 4.1-5.2 574/1295=44, 586/2.1=41, 4.8/1681=29, 1304/6.2=28...(11) H GLU 114 - QB ALA 415 far 17 97 18 - 4.0-14.3 H LEU 118 - QB ALA 415 far 5 92 5 - 4.0-14.5 H ALA 61 - QB ALA 115 far 0 60 0 - 7.0-9.3 H ALA 61 - QB ALA 415 far 0 60 0 - 7.3-12.7 H ARG 123 - QB ALA 115 far 0 93 0 - 7.8-10.7 H ARG 123 - QB ALA 415 far 0 93 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.2 2.9=100 H ALA 115 - QB ALA 415 far 0 99 0 - 4.4-14.0 H GLY 121 - QB ALA 415 far 0 97 0 - 5.0-14.9 H VAL 104 - QB ALA 115 far 0 97 0 - 5.3-8.1 H GLY 121 - QB ALA 115 far 0 97 0 - 6.4-8.8 H VAL 104 - QB ALA 415 far 0 97 0 - 8.8-17.0 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.3-2.8 982=100, 565/2.9=57, 533/1295=31, 966/2.1=27...(19) H ALA 116 - QB ALA 415 far 2 100 3 - 3.1-12.1 H GLN 59 - QB ALA 415 far 0 95 0 - 4.7-11.7 H GLN 59 - QB ALA 115 far 0 95 0 - 6.0-8.7 H LEU 89 - QB ALA 115 far 0 100 0 - 6.4-8.3 H GLN 101 - QB ALA 115 far 0 99 0 - 6.6-10.0 H GLN 101 - QB ALA 415 far 0 99 0 - 7.9-15.1 H LEU 89 - QB ALA 415 far 0 100 0 - 8.5-14.3 Violated in 3 structures by 0.01 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 5 assignments used, quality = 0.99: H GLU 113 + QB ALA 115 OK 92 99 93 100 4.5-5.6 543/2.9=71, 3.5/3742=58, 634/982=57, 1275/1678=52...(18) H GLY 110 + QB ALA 115 OK 90 90 100 100 1.9-5.2 4.0/3686=69, 537/1263=61, 5.0/1682=59, 540/2.9=52...(15) H GLU 113 - QB ALA 415 lone 3 99 33 10 4.1-12.9 3818/3840=6, 1270=2 H GLY 110 - QB ALA 415 far 0 90 0 - 6.6-18.0 H VAL 88 - QB ALA 115 far 0 71 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.53 A increased from 3.81 A): 2 out of 13 assignments used, quality = 1.00: H ALA 116 + QB ALA 117 OK 100 100 100 100 3.9-4.5 533/1695=92, 5.8=48, ~1624=44, 1662/4.5=43...(15) H GLN 59 + QB ALA 117 OK 26 81 38 85 4.4-8.5 ~1292=33, 840/4.5=30, 167/855=26, 165/849=21...(9) H LEU 89 - QB ALA 363 far 8 64 13 - 3.3-15.0 H ALA 116 - QB ALA 417 far 2 100 3 - 4.5-12.6 H GLN 59 - QB ALA 63 far 1 45 3 - 4.5-6.8 H GLN 101 - QB ALA 417 lone 0 93 23 1 1.4-18.0 H ALA 116 - QB ALA 363 far 0 63 0 - 5.4-13.5 H LEU 68 - QB ALA 363 far 0 64 0 - 5.5-15.4 H GLN 59 - QB ALA 417 far 0 81 0 - 5.9-10.2 H LEU 68 - QB ALA 63 far 0 64 0 - 6.0-8.4 H ALA 116 - QB ALA 63 far 0 63 0 - 6.9-10.7 H GLN 59 - QB ALA 363 far 0 45 0 - 7.0-10.6 H LEU 89 - QB ALA 63 far 0 64 0 - 7.5-10.2 Violated in 4 structures by 0.02 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 3.14 A increased from 2.96 A): 1 out of 13 assignments used, quality = 0.97: H LEU 118 + QB ALA 117 OK 97 97 100 99 1.8-3.1 1304=94, 574/1695=58, 1303/5.8=15, 3916/5.8=15...(12) H GLU 114 - QB ALA 117 far 0 93 0 - 4.0-5.5 H LEU 118 - QB ALA 417 far 0 97 0 - 4.4-14.4 H GLU 114 - QB ALA 363 far 0 55 0 - 4.5-14.3 H GLU 114 - QB ALA 417 far 0 93 0 - 5.9-15.4 H GLU 114 - QB ALA 63 far 0 55 0 - 6.0-12.0 H GLU 85 - QB ALA 363 far 0 31 0 - 6.9-16.8 H LEU 118 - QB ALA 63 far 0 59 0 - 8.6-14.4 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.7-10.9 H LEU 118 - QB ALA 363 far 0 59 0 - 8.9-15.5 HE21 GLN 71 - QB ALA 363 far 0 46 0 - 9.0-17.3 H GLU 85 - QB ALA 63 far 0 31 0 - 9.1-13.6 H ALA 43 - QB ALA 363 far 0 54 0 - 9.9-23.1 Violated in 3 structures by 0.07 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 13 assignments used, quality = 0.96: H ALA 117 + QB ALA 117 OK 96 100 100 97 2.0-2.5 1296=91, 574/1694=32, 1294/4.5=18, 533/1693=14...(8) H GLU 90 - QB ALA 363 far 0 49 0 - 3.9-17.0 H ALA 61 - QB ALA 63 far 0 40 0 - 4.0-5.2 H GLY 94 - QB ALA 363 far 0 59 0 - 4.2-17.3 H ALA 61 - QB ALA 363 far 0 40 0 - 4.5-11.2 H ALA 117 - QB ALA 417 far 0 100 0 - 5.5-13.4 H GLY 94 - QB ALA 417 far 0 97 0 - 6.1-18.6 H ALA 61 - QB ALA 417 far 0 73 0 - 6.3-12.9 H ALA 117 - QB ALA 63 far 0 63 0 - 6.3-12.2 H ALA 61 - QB ALA 117 far 0 73 0 - 6.7-11.4 H ALA 117 - QB ALA 363 far 0 63 0 - 6.8-14.2 H GLY 94 - QB ALA 63 far 0 59 0 - 9.3-11.4 H GLU 90 - QB ALA 63 far 0 49 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 2 out of 33 assignments used, quality = 0.40: HA GLU 113 + QB ALA 117 OK 23 49 53 87 3.9-5.9 575/2.9=62, 3842/4.5=46, 975/5.8=22, 5.4/2062=13 HA GLU 113 + QB ALA 63 OK 22 87 38 69 3.7-10.4 3.9/3841=44, 3837/5.9=27, 3836/5.9=18, 391/2.9=4 HA VAL 104 - QB ALA 417 poor 12 48 25 - 3.8-16.9 HD2 PRO 97 - QB ALA 417 far 8 64 13 - 2.7-16.2 HD3 PRO 112 - QB ALA 363 far 5 97 5 - 3.5-14.5 HA ARG 66 - QB ALA 363 far 5 90 5 - 4.3-13.1 HA GLU 113 - QB ALA 363 far 4 87 5 - 3.4-11.5 HD3 PRO 98 - QB ALA 417 far 2 48 5 - 4.3-20.4 HA2 GLY 110 - QB ALA 417 far 2 64 3 - 3.2-19.1 HD3 PRO 58 - QB ALA 417 far 2 64 3 - 4.8-11.3 HA GLU 54 - QB ALA 417 far 1 54 3 - 4.6-16.5 HA ARG 48 - QB ALA 363 lone 0 87 35 0 2.0-18.7 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 5.3-10.0 HA ARG 66 - QB ALA 63 far 0 90 0 - 5.6-7.9 HA3 GLY 94 - QB ALA 417 far 0 33 0 - 6.1-20.2 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 6.2-19.0 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.3-8.2 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 6.6-15.3 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 6.9-8.9 HA GLU 113 - QB ALA 417 far 0 49 0 - 7.7-13.9 HA GLU 81 - QB ALA 363 far 0 89 0 - 7.9-17.4 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 8.0-10.5 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.2-9.6 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.4-10.0 HD2 PRO 97 - QB ALA 363 far 0 100 0 - 8.7-16.7 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 8.8-19.6 HA ARG 48 - QB ALA 63 far 0 87 0 - 8.8-12.3 HD3 PRO 58 - QB ALA 363 far 0 100 0 - 8.9-12.1 QA GLY 128 - QB ALA 417 far 0 43 0 - 9.0-24.6 HA GLU 54 - QB ALA 117 far 0 54 0 - 9.1-12.9 HA GLU 81 - QB ALA 63 far 0 89 0 - 9.2-15.6 HD2 PRO 97 - QB ALA 63 far 0 100 0 - 9.7-13.4 HA GLU 54 - QB ALA 363 far 0 92 0 - 9.8-17.1 Violated in 17 structures by 1.15 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 3.16 A increased from 2.97 A): 1 out of 15 assignments used, quality = 0.99: H GLN 64 + QB ALA 63 OK 99 99 100 99 1.6-3.3 911=88, 180/2.9=50, 181/1698=34, 393/2.1=27...(18) H LEU 62 - QB ALA 63 far 7 92 8 - 3.6-4.5 H LEU 62 - QB ALA 363 far 5 92 5 - 3.3-11.5 H LEU 93 - QB ALA 363 far 0 100 0 - 4.0-16.4 H GLN 64 - QB ALA 363 far 0 99 0 - 4.7-11.7 H LEU 93 - QB ALA 417 far 0 64 0 - 5.6-17.3 H LEU 62 - QB ALA 117 far 0 54 0 - 6.5-11.0 HE1 HIS 51 - QB ALA 363 far 0 76 0 - 6.8-20.0 H LEU 45 - QB ALA 363 far 0 73 0 - 7.6-22.4 H LEU 62 - QB ALA 417 far 0 54 0 - 7.8-12.9 H LEU 93 - QB ALA 63 far 0 100 0 - 7.9-10.6 H LEU 93 - QB ALA 117 far 0 64 0 - 7.9-11.4 H GLN 64 - QB ALA 117 far 0 62 0 - 8.5-14.5 H GLN 64 - QB ALA 417 far 0 62 0 - 8.5-15.1 HE1 HIS 51 - QB ALA 417 far 0 41 0 - 9.1-20.1 Violated in 6 structures by 0.07 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.54: H LEU 65 + QB ALA 63 OK 54 81 68 99 3.8-5.2 181/1697=69, 202/2.9=41, 934=38, 3.6/2062=29...(18) H ARG 66 - QB ALA 363 far 7 68 10 - 3.2-12.4 H ARG 66 - QB ALA 63 far 3 68 5 - 4.2-6.2 H LEU 65 - QB ALA 363 lone 0 81 28 1 3.6-12.5 HE ARG 44 - QB ALA 363 far 0 89 0 - 9.2-24.0 H LEU 65 - QB ALA 117 far 0 45 0 - 9.4-14.5 H ARG 66 - QB ALA 117 far 0 36 0 - 9.8-14.5 Violated in 18 structures by 0.76 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 16 assignments used, quality = 0.85: H ALA 63 + QB ALA 63 OK 67 73 100 91 2.0-2.5 2.9=73, 180/1697=28, 389/2225=15, 202/1698=12...(10) H ALA 117 + QB ALA 117 OK 55 61 100 90 2.0-2.5 2.9=73, 574/3.6=29, 1294/4.5=19, 533/5.8=9...(9) H HIS 51 - QB ALA 363 far 2 65 3 - 3.0-18.3 H GLU 90 - QB ALA 363 far 0 100 0 - 3.9-17.0 H GLY 94 - QB ALA 363 far 0 76 0 - 4.2-17.3 H ALA 63 - QB ALA 363 far 0 73 0 - 4.6-10.6 H ALA 117 - QB ALA 417 far 0 61 0 - 5.5-13.4 H GLY 94 - QB ALA 417 far 0 41 0 - 6.1-18.6 H ALA 63 - QB ALA 117 far 0 40 0 - 6.3-12.6 H ALA 117 - QB ALA 63 far 0 99 0 - 6.3-12.2 H ALA 117 - QB ALA 363 far 0 99 0 - 6.8-14.2 H HIS 51 - QB ALA 63 far 0 65 0 - 7.4-10.8 H ALA 63 - QB ALA 417 far 0 40 0 - 8.4-13.6 H GLY 94 - QB ALA 63 far 0 76 0 - 9.3-11.4 H GLU 90 - QB ALA 63 far 0 100 0 - 9.4-11.4 H HIS 51 - QB ALA 417 far 0 35 0 - 9.7-20.2 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.3-3.2 817=97, 153/2.9=49, 3.0/2106=42, 4.1/4150=36...(11) H THR 56 - QB ALA 355 far 0 100 0 - 5.5-17.0 H HIS 51 - QB ALA 355 far 0 99 0 - 6.7-18.5 H HIS 51 - QB ALA 55 far 0 99 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.3 2.9=100 H GLU 54 - QB ALA 355 far 2 90 3 - 1.8-16.2 H GLU 53 - QB ALA 355 far 2 65 3 - 3.6-17.0 H ALA 55 - QB ALA 355 far 0 81 0 - 4.0-17.5 H GLU 54 - QB ALA 55 far 0 90 0 - 4.3-4.6 H GLU 53 - QB ALA 55 far 0 65 0 - 4.3-5.7 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.99 A increased from 3.54 A): 1 out of 13 assignments used, quality = 0.91: HB2 GLU 53 + QB ALA 55 OK 91 97 100 93 2.8-4.1 2.5/1710=57, 2096/1707=40, ~810=34, 2082/5.2=24...(9) HB2 GLU 53 - QB ALA 355 far 2 97 3 - 3.6-18.5 QB ARG 123 - QB ALA 55 far 0 97 0 - 5.7-11.9 QB ARG 123 - QB ALA 355 far 0 97 0 - 6.4-16.6 HB3 PRO 98 - QB ALA 355 far 0 71 0 - 7.8-22.4 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 7.9-17.6 HG LEU 118 - QB ALA 355 far 0 60 0 - 8.2-19.8 HG LEU 122 - QB ALA 355 far 0 60 0 - 8.8-19.6 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 8.8-21.2 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 9.5-27.5 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 9.6-23.2 HB3 GLN 101 - QB ALA 355 far 0 95 0 - 9.6-20.5 HB2 PRO 109 - QB ALA 355 far 0 65 0 - 9.9-22.0 Violated in 4 structures by 0.03 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 4.39 A increased from 3.51 A): 1 out of 5 assignments used, quality = 0.99: QG GLU 53 + QB ALA 55 OK 99 99 100 100 3.4-4.6 2077=90, 2.5/1709=76, 814/1707=54, 2078/5.2=42...(13) QG GLU 53 - QB ALA 355 far 2 99 3 - 4.2-16.5 HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.3-7.7 HB2 GLU 60 - QB ALA 355 far 0 85 0 - 7.0-14.6 HB2 LEU 118 - QB ALA 355 far 0 73 0 - 8.0-20.9 Violated in 1 structures by 0.03 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.49: QD2 LEU 65 + QB ALA 95 OK 49 99 50 100 1.8-5.8 2.1/1712=77, 4295=76, 281/278=70, 2370/2008=40...(18) QD2 LEU 65 - QB ALA 395 far 10 99 10 - 4.6-7.5 Violated in 4 structures by 0.27 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.48: QD1 LEU 65 + QB ALA 95 OK 48 98 50 97 2.9-5.5 2.1/1711=65, 284/278=46, 4288/1716=40, 271/1723=24...(14) QD1 LEU 65 - QB ALA 395 far 7 98 8 - 3.8-7.6 QD2 LEU 89 - QB ALA 395 far 0 71 0 - 5.7-10.4 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.5-9.3 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 7.4-11.4 QD1 LEU 87 - QB ALA 395 far 0 76 0 - 7.7-11.3 Violated in 10 structures by 0.27 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 99 1.4-3.1 791/1727=53, 2059=42, 2.1/246=42, 5.2/1718=26...(18) QB TYR 52 + QB ALA 395 OK 37 100 43 88 1.7-7.6 2059=69, 2060/5.5=24, 2.1/246=19, 2.5/4166=10...(10) HB2 ASP 120 - QB ALA 395 far 0 92 0 - 4.5-14.5 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.43: HB2 PHE 50 + QB ALA 95 OK 43 97 45 100 3.9-6.7 2.5/278=95, 2012=82, 1.8/2008=77, 2014/1711=55...(14) HB2 PHE 50 - QB ALA 395 far 0 97 0 - 6.0-10.9 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 6.7-10.6 QD ARG 103 - QB ALA 95 far 0 68 0 - 8.9-13.3 HB2 PHE 47 - QB ALA 395 far 0 100 0 - 9.0-13.4 Violated in 17 structures by 0.48 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 5.18 A increased from 4.36 A): 4 out of 18 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.6-5.0 4.9=100 HD2 PRO 97 + QB ALA 95 OK 64 81 83 96 4.7-5.9 6.4=54, 789/1727=43, 3413/5.7=41, 3426/246=28...(9) HA LEU 62 + QB ALA 95 OK 45 90 53 94 2.4-8.8 2369/1711=67, 2368/1712=60, 4.9/3310=30, 3.0/1726=12...(9) HD3 PRO 58 + QB ALA 395 OK 33 87 45 85 3.8-12.6 4242/5.9=41, 3341/4.8=17, 2162/3.6=16, 2161/246=16...(16) HA3 GLY 94 - QB ALA 395 poor 14 98 40 34 2.3-12.8 3.4/4163=9, 8.4/3311=8, 2.9/1177=6, 112/160=5...(8) HA LEU 62 - QB ALA 395 poor 9 90 35 29 3.5-10.3 4.9/3310=12, 2369/4169=8, 3.0/1726=7, 5.8/1725=5 HD2 PRO 97 - QB ALA 395 far 6 81 8 - 4.7-10.8 HD3 PRO 112 - QB ALA 95 far 5 98 5 - 5.5-13.0 HA GLU 113 - QB ALA 395 far 2 100 3 - 1.9-13.8 HD3 PRO 112 - QB ALA 395 far 2 98 3 - 5.7-13.8 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 6.1-9.1 HA GLU 113 - QB ALA 95 far 0 100 0 - 7.0-11.7 HA ARG 66 - QB ALA 95 far 0 100 0 - 7.9-12.4 HA ARG 66 - QB ALA 395 far 0 100 0 - 8.4-13.1 HA2 GLY 110 - QB ALA 395 far 0 78 0 - 9.1-16.8 HA VAL 104 - QB ALA 395 far 0 100 0 - 9.5-14.6 HA VAL 104 - QB ALA 95 far 0 100 0 - 9.5-12.9 HA2 GLY 110 - QB ALA 95 far 0 78 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 4.50 A increased from 3.60 A): 1 out of 8 assignments used, quality = 0.63: HA PHE 92 + QB ALA 95 OK 63 63 100 100 1.9-4.8 4288/1712=64, 3232=59, 3.0/1728=47, 5.3/3274=40...(20) HA PHE 92 - QB ALA 395 far 8 63 13 - 3.8-8.9 HA GLU 90 - QB ALA 395 far 0 89 0 - 6.1-13.3 HB3 SER 111 - QB ALA 395 far 0 65 0 - 6.9-16.0 HA GLU 90 - QB ALA 95 far 0 89 0 - 7.8-9.5 HB3 SER 111 - QB ALA 95 far 0 65 0 - 8.7-15.1 HA ILE 100 - QB ALA 395 far 0 97 0 - 8.7-14.5 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.1-11.3 Violated in 2 structures by 0.01 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 5.06 A increased from 4.26 A): 3 out of 11 assignments used, quality = 0.89: HA TYR 52 + QB ALA 95 OK 73 73 100 100 2.2-5.5 2.9/1727=90, 2.5/1713=68, 3.7/246=51, 5.3/1718=50...(11) HA PHE 50 + QB ALA 95 OK 41 90 45 100 4.1-7.6 3.7/278=86, 3.0/1714=73, 3.0/2008=72, 4.8/1718=57...(13) HA TYR 52 + QB ALA 395 OK 27 73 40 94 2.7-10.2 2.5/2059=88, 3.7/246=24, 2071/267=15, ~1114=12 HA ALA 63 - QB ALA 395 far 6 73 8 - 5.1-14.2 HD2 PRO 112 - QB ALA 395 far 2 99 3 - 5.5-14.7 HA ALA 63 - QB ALA 95 far 0 73 0 - 5.8-12.0 HA GLN 64 - QB ALA 95 far 0 100 0 - 6.3-11.8 HA GLN 64 - QB ALA 395 far 0 100 0 - 6.5-14.2 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 6.6-13.6 HA PHE 50 - QB ALA 395 far 0 90 0 - 6.9-12.5 HA ALA 102 - QB ALA 95 far 0 99 0 - 9.3-12.3 Violated in 1 structures by 0.01 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 4.37 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.94: HA HIS 51 + QB ALA 95 OK 94 100 95 99 3.1-4.4 151/1727=72, 3.0/787=44, 3.0/2051=43, 3.0/2046=43...(14) HA HIS 51 - QB ALA 395 far 0 100 0 - 5.6-11.3 Violated in 1 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 5.12 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.89: HE22 GLN 91 + QB ALA 95 OK 89 99 90 100 2.2-5.9 1.7/1720=98, 1162=73, 446/1111=69, ~416=42...(8) HE22 GLN 91 - QB ALA 395 lone 7 99 48 14 2.5-9.4 446/4163=6, 1162=6, 1.7/1064=2 Violated in 1 structures by 0.07 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.32: HE21 GLN 91 + QB ALA 95 OK 32 65 53 92 2.3-6.2 1064=52, 1.7/1719=44, ~446=31, 416/2.1=20...(8) HE21 GLN 91 - QB ALA 395 poor 18 65 28 - 3.5-10.3 HE22 GLN 101 - QB ALA 95 far 0 93 0 - 5.3-6.9 HE22 GLN 101 - QB ALA 395 far 0 93 0 - 5.4-14.1 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.2-10.1 HE22 GLN 105 - QB ALA 395 far 0 100 0 - 9.5-14.2 Violated in 10 structures by 0.34 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.91 A increased from 3.48 A): 2 out of 6 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 98 98 100 100 1.8-3.7 3.6=100 QD PHE 92 + QB ALA 95 OK 44 68 65 99 2.6-5.4 2.2/160=61, 3.7/1716=42, 2395/1712=39, 2402/1711=39...(21) HE22 GLN 59 - QB ALA 395 far 10 57 18 - 2.6-13.7 QD PHE 92 - QB ALA 395 far 7 68 10 - 2.2-7.3 H LEU 96 - QB ALA 395 far 5 98 5 - 4.0-10.6 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 6.0-10.9 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.88 A increased from 3.27 A): 2 out of 6 assignments used, quality = 0.90: QD PHE 50 + QB ALA 95 OK 87 100 88 100 1.7-4.5 278=97, 2.2/1723=50, 281/1711=50, 2.5/1714=48...(20) QE PHE 92 + QB ALA 95 OK 24 78 33 94 3.0-6.2 160=60, 5.6/1716=25, 3354/5.7=24, 2.2/1721=21...(16) QE PHE 92 - QB ALA 395 far 8 78 10 - 1.5-8.4 QD PHE 50 - QB ALA 395 far 0 100 0 - 4.5-8.8 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 5.0-7.5 HD2 HIS 51 - QB ALA 395 far 0 97 0 - 5.2-12.8 Violated in 1 structures by 0.02 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 4.10 A increased from 3.86 A): 2 out of 2 assignments used, quality = 0.88: QE PHE 50 + QB ALA 95 OK 84 89 95 100 1.7-4.2 2.2/278=90, 267=61, 272/1711=41, 4.4/1714=38...(16) QE PHE 50 + QB ALA 395 OK 23 89 43 62 2.7-7.8 2065/2059=35, 267=27, 2071/4166=9, 1667/3310=7 Violated in 1 structures by 0.01 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 13 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.6 2.9=100 HE21 GLN 59 - QB ALA 395 far 10 97 10 - 2.9-13.4 HE21 GLN 64 - QB ALA 395 far 9 73 13 - 2.4-14.0 H GLY 57 - QB ALA 395 far 7 96 8 - 3.5-13.0 H ALA 95 - QB ALA 395 far 0 93 0 - 3.7-10.4 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 4.5-10.8 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.7-6.4 H GLY 57 - QB ALA 95 far 0 96 0 - 5.2-9.6 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 5.8-13.0 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 6.2-10.7 H LEU 122 - QB ALA 395 far 0 89 0 - 8.8-16.5 H PHE 47 - QB ALA 95 far 0 78 0 - 8.9-11.8 H LEU 122 - QB ALA 95 far 0 89 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.58 A increased from 4.07 A): 2 out of 8 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.4-4.6 1177=87, 431/1111=87, 3.6/3274=62, 434/2.1=54...(20) H ALA 61 + QB ALA 95 OK 30 81 50 75 3.0-8.0 2.9/3310=38, 5.0/4172=28, 869/278=17, 869/160=13...(9) H ALA 61 - QB ALA 395 poor 15 81 48 39 0.9-11.3 5.0/4172=15, 2.9/3310=15, 869/278=4, 4.5/1726=4...(7) H GLY 94 - QB ALA 395 poor 8 99 30 26 3.8-12.0 1177=7, 431/4163=7, 130/160=4, 2.9/4167=4...(7) H ALA 117 - QB ALA 395 far 2 99 3 - 4.9-14.2 H ALA 117 - QB ALA 95 far 0 99 0 - 7.4-11.4 H GLU 90 - QB ALA 395 far 0 81 0 - 7.8-12.5 H GLU 90 - QB ALA 95 far 0 81 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 5.50 A increased from 4.90 A): 3 out of 8 assignments used, quality = 0.92: H LEU 93 + QB ALA 95 OK 81 96 85 100 4.3-6.3 2.9/3274=89, 3.6/1716=79, 438/1177=68, 439/2.9=65...(19) H GLN 64 + QB ALA 95 OK 34 89 48 81 4.2-9.9 80/278=41, 7.7/1712=35, 7.7/1711=34, 8.4/3310=13...(6) H LEU 62 + QB ALA 95 OK 33 68 53 93 2.3-7.9 3.6/3310=42, 887/1712=38, 187/160=30, 8.3/4172=18...(12) H LEU 62 - QB ALA 395 poor 20 68 50 57 1.6-10.7 3.6/3310=16, 8.3/4172=10, 187/160=8, 3242/3232=8...(12) HE1 HIS 51 - QB ALA 95 far 14 96 15 - 5.5-7.8 H GLN 64 - QB ALA 395 lone 6 89 38 19 4.5-12.6 80/278=5, 8.4/3310=5, 7.7/4169=5, 2407/4295=2...(6) H LEU 93 - QB ALA 395 far 5 96 5 - 5.5-10.6 HE1 HIS 51 - QB ALA 395 far 2 96 3 - 4.3-14.2 Violated in 2 structures by 0.03 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.87: H TYR 52 + QB ALA 95 OK 87 100 88 100 2.5-3.7 792=99, 151/1718=43, 791/1713=38, 4.3/2051=24...(15) H TYR 52 - QB ALA 395 far 0 100 0 - 4.5-10.7 Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.50 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.74: H PHE 92 + QB ALA 95 OK 74 98 75 100 4.2-6.8 3.0/1716=86, 1170/1712=69, 426/1111=69, 2409/1711=63...(16) H PHE 92 - QB ALA 395 far 7 98 8 - 5.4-10.0 Violated in 8 structures by 0.19 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.59 A increased from 3.38 A): 1 out of 10 assignments used, quality = 0.92: HB3 ARG 78 + QG2 VAL 77 OK 92 98 95 99 2.0-3.9 2776/2.1=52, 1026/1738=47, 1019/1737=44, 1035/1036=30...(16) HG3 ARG 70 - QG2 VAL 377 poor 20 98 20 - 2.6-16.0 ?HB3 LEU 73 - QG2 VAL 77 poor 17 60 28 - 3.3-6.4 HB3 LYS 80 - QG2 VAL 377 far 2 81 3 - 3.8-15.1 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 5.5-8.4 HB3 ARG 78 - QG2 VAL 377 far 0 98 0 - 5.6-11.4 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 6.1-8.2 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 6.9-11.2 HB3 LEU 68 - QG2 VAL 77 far 0 100 0 - 9.5-12.8 Violated in 2 structures by 0.02 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 2 out of 14 assignments used, quality = 0.71: QE MET 83 + QG2 VAL 77 OK 56 73 100 76 1.4-2.8 1018/1737=32, 1645/1729=25, 1025/1738=20, 1034/1036=11...(12) HG2 ARG 78 + QG2 VAL 77 OK 34 85 48 84 1.7-5.2 2.9/1729=38, 4.9/1738=20, 1.8/2786=16, ~2792=15...(15) QD LYS 80 - QG2 VAL 377 far 5 99 5 - 2.9-14.5 HG2 ARG 70 - QG2 VAL 377 far 0 100 0 - 3.7-15.2 HG2 ARG 78 - QG2 VAL 377 far 0 85 0 - 4.2-12.6 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 4.7-8.0 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 5.2-9.0 QE MET 83 - QG2 VAL 377 far 0 73 0 - 5.3-8.8 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 5.4-8.3 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 5.6-12.0 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 6.3-11.9 HB2 LEU 86 - QG2 VAL 377 far 0 92 0 - 8.9-16.2 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.46: QB GLU 76 + QG2 VAL 77 OK 30 100 30 98 3.6-5.5 4.0/1737=47, 2.5/4159=33, ~2779=28, 3.1/1741=28...(21) QB GLU 76 + QG2 VAL 377 OK 23 100 48 48 1.7-9.3 3.1/1741=8, 2.5/1736=7, 2.5/4159=7, 3146/2.1=6...(12) QG PRO 75 - QG2 VAL 377 lone 8 99 40 19 1.7-12.2 4.8/1741=6, 2.2/1735=5, 6.0/1736=4, ~2694=2...(6) QB ARG 70 - QG2 VAL 377 far 2 93 3 - 4.1-13.4 QG PRO 75 - QG2 VAL 77 far 0 99 0 - 4.3-5.7 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 4.5-8.3 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 5.8-7.7 HB2 GLU 81 - QG2 VAL 377 far 0 81 0 - 6.9-17.0 QB GLN 82 - QG2 VAL 377 far 0 99 0 - 8.1-13.0 HB2 GLU 81 - QG2 VAL 77 far 0 81 0 - 8.6-11.3 Violated in 9 structures by 0.22 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 8 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 lone 5 95 30 18 1.9-5.8 4.2/1730=16, 3.0/2975=2 HB VAL 77 - QG2 VAL 377 far 0 90 0 - 5.4-9.3 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 6.5-16.7 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 7.2-10.7 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 8.1-10.3 HG3 GLU 41 - QG2 VAL 377 far 0 95 0 - 8.4-18.5 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 377 far 8 76 10 - 3.5-15.3 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 6.6-9.6 HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 6.7-8.6 HA CYS 69 + QG2 VAL 377 far 0 71 0 - 9.4-13.2 Violated in 18 structures by 1.76 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: HB2 PHE 47 + QG2 VAL 77 far 0 100 0 - 9.5-14.3 Violated in 20 structures by 8.12 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 5.50 A increased from 4.93 A): 3 out of 6 assignments used, quality = 0.99: HD2 PRO 75 + QG2 VAL 77 OK 98 99 100 99 3.8-5.4 304/1737=66, 2706/1739=64, 301/1738=58, 310/1741=48...(9) HD2 PRO 75 + QG2 VAL 377 OK 24 99 50 48 2.8-13.4 7.1/1731=16, 310/1741=14, 2.2/1731=13, 7.2/1736=8...(6) HB3 SER 79 + QG2 VAL 77 OK 21 97 23 96 5.2-7.7 3.7/1036=69, 7.1/1738=43, 7.3/1729=40, 8.8=24...(8) HA GLN 71 - QG2 VAL 77 far 9 63 15 - 5.5-7.7 HA GLN 71 - QG2 VAL 377 far 0 63 0 - 6.4-13.7 HB3 SER 79 - QG2 VAL 377 far 0 97 0 - 8.2-14.2 Violated in 0 structures by 0.00 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 5.39 A increased from 4.31 A): 2 out of 6 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.3-5.4 3.6/1737=94, 5.7=83, 3.0/1741=61, 3.9/4159=58...(14) HA GLU 76 + QG2 VAL 377 OK 31 99 43 74 1.8-10.7 2.5/1731=37, 3.0/1741=18, ~2770=15, ~3146=13...(9) HA GLU 67 - QG2 VAL 377 far 0 96 0 - 7.4-17.2 HA LEU 86 - QG2 VAL 77 far 0 97 0 - 8.0-12.5 HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 8.1-11.7 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.98: H VAL 77 + QG2 VAL 77 OK 98 99 100 99 1.6-2.8 1028=54, 2774/2.1=45, 2763/2.1=41, 295/1738=41...(21) H VAL 77 - QG2 VAL 377 far 0 99 0 - 4.0-9.4 Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.7-2.7 295/1737=57, 1027=56, 2764/2.1=49, 1024/2.1=42...(18) H LEU 84 - QG2 VAL 77 far 2 99 3 - 3.8-7.7 H ARG 78 - QG2 VAL 377 far 0 93 0 - 5.2-10.0 H LEU 84 - QG2 VAL 377 far 0 99 0 - 6.8-12.3 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.90: H ARG 74 + QG2 VAL 77 OK 90 98 100 92 2.3-4.6 1004=54, 292/1741=30, 2706/1735=28, 1004/2.1=27...(9) H ARG 74 - QG2 VAL 377 far 0 98 0 - 6.1-10.8 Violated in 0 structures by 0.00 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.77 A increased from 4.24 A): 2 out of 2 assignments used, quality = 1.00: H GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.1-4.8 294/1737=88, 306/1738=62, 2770/2.1=48, 3.0/1736=42...(14) H GLU 76 + QG2 VAL 377 OK 30 100 43 70 3.3-11.0 3.1/1731=32, 2770/2.1=20, 3.0/1736=13, 1007=11...(8) Violated in 0 structures by 0.00 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 96 - QD2 LEU 396 far 2 100 3 - 3.0-8.6 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.24 A increased from 3.05 A): 2 out of 12 assignments used, quality = 0.99: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 2.0-3.2 3.1=100 QG2 ILE 100 + QD2 LEU 96 OK 29 97 30 100 3.3-4.5 3465=96, 3.0/3472=48, 2.1/3464=29, 1614/3327=27...(27) HB3 LEU 96 - QD2 LEU 396 far 2 98 3 - 3.3-9.5 QD1 LEU 118 - QD2 LEU 96 far 2 81 3 - 3.2-7.4 QD1 LEU 93 - QD2 LEU 396 far 0 73 0 - 4.0-12.2 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 4.3-9.1 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 4.7-7.3 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 5.1-8.8 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 6.0-11.0 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 6.6-11.1 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.7-10.9 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.80 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.5-4.1 3949=100, 3951/2.1=83, 2.1/1753=77, 3952/2.1=58...(15) QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 5.2-7.7 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.7-12.9 QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 9.9-13.1 Violated in 2 structures by 0.04 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 10 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 26 98 45 58 1.7-6.9 244/252=30, 1666/167=11, 1602/2060=11, 4144/1753=7...(8) HG LEU 96 - QD2 LEU 396 far 0 97 0 - 4.0-9.3 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 5.5-12.2 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 5.7-7.7 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 6.3-10.9 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 7.7-12.0 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 8.4-12.2 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 8.9-13.7 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.70 A increased from 4.17 A): 5 out of 13 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 96 OK 87 100 88 100 1.1-4.5 4062/2.1=77, 4060=61, 3.0/1752=60, 1.8/4064=55...(39) HB3 PRO 58 + QD2 LEU 96 OK 83 93 90 98 1.0-5.7 2140/1753=60, 2139/3949=41, 170/183=32, 232/240=32...(22) HG3 GLN 101 + QD2 LEU 96 OK 62 99 63 100 1.4-5.8 4092/2.1=79, ~3503=65, ~3599=58, 1.8/3505=57...(34) HB3 PRO 58 + QD2 LEU 396 OK 39 93 48 89 2.9-7.9 ~4242=37, 3.0/1751=19, 2173/240=13, 2175/167=11...(23) HB3 PRO 97 + QD2 LEU 96 OK 29 68 43 100 3.7-6.4 3.0/3327=77, 3.0/3413=74, 2.3/3411=63, 2.3/3410=57...(16) HG3 GLN 101 - QD2 LEU 396 poor 7 99 28 25 4.4-12.9 3.5/1202=11, 4101/1189=6, 1.8/3505=6, 4090/910=2...(6) HB2 GLN 101 - QD2 LEU 396 far 2 100 3 - 5.1-11.8 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.3-7.7 HB3 PRO 97 - QD2 LEU 396 far 0 68 0 - 6.2-10.9 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 7.4-13.0 QB GLU 99 - QD2 LEU 396 far 0 92 0 - 7.7-12.0 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 9.5-14.9 QG PRO 126 - QD2 LEU 396 far 0 99 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 5.27 A increased from 4.44 A): 1 out of 8 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 2.0-5.1 2.3/3327=96, 2.3/3413=93, 3411=84, 1.8/3410=78...(18) HG2 PRO 97 - QD2 LEU 396 far 0 85 0 - 6.1-10.4 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 6.9-12.4 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.1-9.0 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 8.1-13.7 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 8.9-13.9 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.2-14.3 QG GLU 125 - QD2 LEU 396 far 0 100 0 - 9.4-16.0 Violated in 1 structures by 0.00 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 5.34 A increased from 4.27 A): 2 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.3-5.6 2060=100, 2.1/252=95, 3.9/240=82, ~251=59...(14) HB2 ASP 120 + QD2 LEU 96 OK 50 85 63 94 3.8-8.3 3957/1753=72, 6.7/3949=44, 6.6/3948=36, 6.8/3351=34 QB TYR 52 - QD2 LEU 396 poor 20 100 20 - 4.6-7.0 HB2 ASP 120 - QD2 LEU 396 lone 2 85 45 5 2.7-12.4 1490/3.1=4 Violated in 1 structures by 0.01 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.94 A increased from 3.71 A): 3 out of 18 assignments used, quality = 0.97: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.1-4.1 3413=79, 1.8/3327=74, 2731/3472=45, 3.8/931=43...(22) HD3 PRO 58 + QD2 LEU 396 OK 43 97 50 90 1.7-10.2 4242/3.1=51, 2161/252=14, 3341/4.1=12, 2160/240=11...(27) HD3 PRO 58 + QD2 LEU 96 OK 32 97 40 84 3.6-6.6 1758/1753=26, 2160/240=21, 2161/252=17, 3.0/4178=14...(20) HA3 GLY 94 - QD2 LEU 396 poor 12 90 40 33 1.5-12.9 4.9/3311=12, 3.4/1112=7, 6.5/1189=3, ~1181=3...(11) HA GLU 54 - QD2 LEU 396 far 3 65 5 - 3.6-11.3 HA GLU 113 - QD2 LEU 396 far 2 99 3 - 4.0-12.2 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 4.7-6.9 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 5.3-11.2 HD2 PRO 97 - QD2 LEU 396 far 0 93 0 - 5.5-8.8 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.5-7.6 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.3-7.8 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 6.6-11.3 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 7.3-13.6 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 7.9-10.8 HA2 GLY 110 - QD2 LEU 96 far 0 92 0 - 9.2-13.9 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.4-14.3 HD2 PRO 126 - QD2 LEU 96 far 0 87 0 - 9.9-15.4 HA VAL 104 - QD2 LEU 396 far 0 99 0 - 9.9-14.1 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 2 assignments used, quality = 0.92: HA GLN 101 + QD2 LEU 96 OK 92 99 93 100 1.9-4.8 3500/2.1=95, 3502=82, 3509/3.1=81, 2.9/1141=55...(33) HA GLN 101 - QD2 LEU 396 far 0 99 0 - 5.8-12.0 Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.4-3.4 2.1/1754=66, 3949/2.1=61, 240/238=44, ~3951=40...(22) QD2 LEU 96 - QG2 VAL 419 far 15 100 15 - 3.8-7.4 Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + QG2 VAL 119 OK 92 95 98 100 1.4-3.5 2.1/1753=68, 3319/2.1=67, ~3949=37, ~1744=36...(21) QD1 LEU 96 - QG2 VAL 419 far 12 95 13 - 1.9-8.8 Violated in 2 structures by 0.06 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 10 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 67 100 70 96 2.0-4.6 2.3/1758=37, 2.3/2131=32, 2.3/2140=29, 2.3/2145=25...(17) HG2 PRO 58 - QG2 VAL 419 far 15 100 15 - 2.8-8.5 HG2 PRO 97 - QG2 VAL 119 far 7 87 8 - 3.3-5.7 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 4.2-11.2 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 4.6-7.5 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 4.7-10.9 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 5.9-9.6 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 6.3-9.4 HG3 GLU 114 - QG2 VAL 419 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 4.99 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.84: QD ARG 123 + QG2 VAL 119 OK 84 85 100 99 2.1-4.9 4025=84, 4027/1761=61, 4040/238=45, 4042/806=36...(7) QD ARG 123 - QG2 VAL 419 far 6 85 8 - 5.2-10.4 Violated in 3 structures by 0.03 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.0-3.2 3.2=100 HA VAL 119 - QG2 VAL 419 far 0 89 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 1 out of 14 assignments used, quality = 0.48: HD3 PRO 58 + QG2 VAL 119 OK 48 93 53 99 2.0-6.4 1.8/2145=55, 3.0/2131=52, 3.0/2140=49, 2.3/1755=35...(15) HD3 PRO 58 - QG2 VAL 419 far 14 93 15 - 1.8-9.8 HD2 PRO 97 - QG2 VAL 419 far 10 97 10 - 3.5-10.2 HA GLU 54 - QG2 VAL 119 far 5 100 5 - 4.2-7.3 HD2 PRO 97 - QG2 VAL 119 far 5 97 5 - 4.1-5.6 HD3 PRO 98 - QG2 VAL 419 far 2 99 3 - 4.4-14.1 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 6.2-11.5 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 6.7-9.1 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 8.7-12.5 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 8.7-13.8 QA GLY 128 - QG2 VAL 419 far 0 98 0 - 8.8-20.7 HA2 GLY 110 - QG2 VAL 419 far 0 97 0 - 9.0-16.9 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 9.3-14.6 HD3 PRO 112 - QG2 VAL 419 far 0 76 0 - 9.8-14.6 Violated in 15 structures by 0.93 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.25 A increased from 4.00 A): 1 out of 8 assignments used, quality = 0.91: HA ALA 116 + QG2 VAL 119 OK 91 93 100 97 2.0-4.2 3959/2.1=63, 624/806=41, 2136/2131=40, 117/181=35...(12) HA ALA 115 - QG2 VAL 119 poor 19 68 28 - 3.9-7.6 HD2 PRO 98 - QG2 VAL 419 far 12 95 13 - 3.4-15.0 HA ALA 116 - QG2 VAL 419 far 0 93 0 - 6.1-7.8 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 7.0-9.7 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 7.4-11.5 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 8.3-11.5 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 2 out of 9 assignments used, quality = 0.95: HD2 PRO 58 + QG2 VAL 119 OK 89 99 90 100 1.4-5.0 1.8/1758=81, 2145=70, 3.0/2131=59, 3.0/2140=55...(15) HA LEU 96 + QG2 VAL 119 OK 51 85 68 90 3.7-5.3 3.7/1753=60, 3.7/1754=60, 4.3/3956=31, 3344/2.1=4 HD2 PRO 58 - QG2 VAL 419 far 15 99 15 - 2.2-8.9 HA LEU 96 - QG2 VAL 419 far 11 85 13 - 2.7-10.5 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.1-12.1 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.3-8.7 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.8-9.1 HA GLU 114 - QG2 VAL 419 far 0 100 0 - 7.3-12.1 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 9.3-12.0 Violated in 1 structures by 0.00 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.7-3.2 3.0/806=65, 4027/4025=55, 3.0/1488=46, 3.0/3957=46...(12) HA ASP 120 - QG2 VAL 419 far 0 89 0 - 4.9-11.0 HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.2-12.3 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 1 out of 7 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HB THR 56 - QG2 THR 356 far 2 81 3 - 2.8-14.7 HA ALA 61 - QG2 THR 56 far 0 100 0 - 3.8-5.3 HA ALA 61 - QG2 THR 356 far 0 100 0 - 5.6-12.4 HA ARG 123 - QG2 THR 356 far 0 92 0 - 7.9-17.5 HA ARG 123 - QG2 THR 56 far 0 92 0 - 8.1-12.4 HB2 SER 111 - QG2 THR 356 far 0 100 0 - 8.9-18.0 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 3 out of 12 assignments used, quality = 1.00: HA GLU 54 + QG2 THR 56 OK 100 100 100 100 4.1-4.9 821/827=73, 2183/236=65, 813/818=61, 3.6/812=58...(14) HD3 PRO 58 + QG2 THR 56 OK 59 81 78 94 4.7-5.8 4.8/827=61, 859/865=40, 7.4=32, 2160/236=25...(7) HD2 PRO 97 + QG2 THR 56 OK 30 87 48 73 4.3-8.5 3423/236=41, 3426/248=38, 2085/2078=12, 3428/4.1=9...(6) HA GLU 54 - QG2 THR 356 far 2 100 3 - 4.4-12.7 HD3 PRO 58 - QG2 THR 356 far 2 81 3 - 4.9-10.7 HD2 PRO 97 - QG2 THR 356 lone 1 87 28 3 4.1-13.8 3426/248=1 HD3 PRO 98 - QG2 THR 356 far 0 100 0 - 6.5-17.8 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 7.1-12.7 HA ARG 48 - QG2 THR 356 far 0 100 0 - 7.8-19.1 QA GLY 128 - QG2 THR 356 far 0 100 0 - 8.9-24.0 QA GLY 128 - QG2 THR 56 far 0 100 0 - 9.5-20.1 HD3 PRO 112 - QG2 THR 356 far 0 57 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 11 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.6-2.5 2229=72, 1.8/2231=68, 3.0/2233=52, 2105/2.1=52...(18) HG3 GLU 60 - QG2 THR 356 far 4 81 5 - 2.9-11.9 HB2 PRO 58 - QG2 THR 356 far 2 87 3 - 4.1-11.3 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.9-7.0 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 7.3-17.4 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 7.8-11.8 HB2 PRO 98 - QG2 THR 356 far 0 73 0 - 8.2-20.6 HG2 GLU 114 - QG2 THR 356 far 0 92 0 - 8.7-18.6 HB2 PRO 98 - QG2 THR 56 far 0 73 0 - 9.7-15.0 QG GLN 105 - QG2 THR 356 far 0 71 0 - 9.8-20.1 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 10.0-12.0 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 10 assignments used, quality = 0.99: QG GLU 53 + QG2 THR 56 OK 97 100 98 99 1.7-3.7 2078=71, 2.5/2081=45, 814/818=33, 2.5/2082=28...(16) HB2 GLU 60 + QG2 THR 56 OK 74 76 98 100 1.7-3.3 1.8/2233=62, 2236=56, 3.0/1765=51, 3.0/2231=47...(17) QG GLU 53 - QG2 THR 356 far 2 100 3 - 2.9-13.6 HB2 GLU 60 - QG2 THR 356 far 0 76 0 - 4.3-10.7 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 5.9-7.9 HB3 GLN 64 - QG2 THR 356 far 0 99 0 - 8.8-14.9 QG GLU 90 - QG2 THR 356 far 0 98 0 - 8.8-19.7 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 9.1-17.7 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.1-12.0 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.95 A increased from 3.51 A): 2 out of 14 assignments used, quality = 0.99: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 2.0-4.3 2233=96, 1.8/2236=75, 3.0/1765=63, 3.0/2231=58...(19) HB2 GLU 53 + QG2 THR 56 OK 51 78 65 99 3.2-5.1 1.8/2081=65, 2.5/2078=64, ~2101=37, 2582=37...(16) HB2 GLU 53 - QG2 THR 356 far 2 78 3 - 4.1-15.8 HB3 GLU 60 - QG2 THR 356 far 0 98 0 - 4.8-12.2 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.1-5.9 QB GLU 54 - QG2 THR 356 far 0 78 0 - 5.3-12.7 QB ARG 123 - QG2 THR 56 far 0 78 0 - 5.5-11.6 QB ARG 123 - QG2 THR 356 far 0 78 0 - 5.8-15.5 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 5.8-16.8 HG LEU 93 - QG2 THR 356 far 0 100 0 - 8.1-17.8 HB3 PRO 98 - QG2 THR 356 far 0 99 0 - 8.2-20.9 HB2 GLU 113 - QG2 THR 56 far 0 81 0 - 9.0-15.4 HG LEU 93 - QG2 THR 56 far 0 100 0 - 9.1-13.0 HB2 PRO 109 - QG2 THR 356 far 0 100 0 - 9.2-18.2 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 11 assignments used, quality = 0.42: QB ALA 61 + QG2 THR 56 OK 42 76 58 97 2.8-4.9 1600=71, 2.9/894=41, 244/248=40, 5.6/2233=23...(9) QB ALA 61 - QG2 THR 356 far 2 76 3 - 3.6-10.1 HB3 GLU 113 - QG2 THR 356 far 0 100 0 - 4.7-16.1 HG LEU 118 - QG2 THR 356 far 0 87 0 - 7.5-16.2 HB3 GLU 113 - QG2 THR 56 far 0 100 0 - 7.7-15.5 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 8.1-15.3 HB2 LEU 93 - QG2 THR 356 far 0 93 0 - 8.6-18.3 HG LEU 122 - QG2 THR 56 far 0 87 0 - 9.6-13.5 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 9.6-11.8 HB3 GLU 125 - QG2 THR 56 far 0 85 0 - 9.6-16.5 HG LEU 122 - QG2 THR 356 far 0 87 0 - 9.8-17.6 Violated in 13 structures by 0.38 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + QG2 THR 56 OK 92 100 93 100 3.1-5.7 236=100, 2.2/248=78, 400/827=50, 2087/2078=45...(16) QE TYR 52 - QG2 THR 356 far 2 100 3 - 3.2-10.9 Violated in 1 structures by 0.06 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 5.20 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.99: HE22 GLN 64 + QG2 THR 56 OK 99 99 100 100 3.2-5.2 928=99, 1.7/1772=93, 923/1765=73, 925/2233=46...(6) HZ PHE 92 - QG2 THR 356 far 0 65 0 - 6.5-12.9 HE22 GLN 64 - QG2 THR 356 far 0 99 0 - 6.6-14.9 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 4 assignments used, quality = 0.00: H ILE 100 + QG2 THR 56 far 0 90 0 - 8.2-11.5 H ILE 100 + QG2 THR 356 far 0 90 0 - 8.4-16.8 QE PHE 47 + QG2 THR 356 far 0 76 0 - 8.6-16.1 QE PHE 47 + QG2 THR 56 far 0 76 0 - 9.7-12.2 Violated in 20 structures by 3.03 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 4.60 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.75: HE21 GLN 64 + QG2 THR 56 OK 75 76 100 99 2.9-4.8 1.7/928=68, 919=67, 914/1765=53, 916/2233=44...(6) HE21 GLN 64 - QG2 THR 356 far 0 76 0 - 6.3-13.7 Violated in 4 structures by 0.02 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 8 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.7-2.6 4.0=78, 2119/2.1=61, ~110=35, ~112=35...(15) H ALA 117 - QG2 THR 356 far 0 92 0 - 4.4-13.7 H HIS 51 - QG2 THR 356 far 0 83 0 - 4.7-16.2 H THR 56 - QG2 THR 356 far 0 60 0 - 4.7-13.9 H HIS 51 - QG2 THR 56 far 0 83 0 - 5.4-7.5 H ALA 63 - QG2 THR 56 far 0 89 0 - 5.9-7.2 H ALA 63 - QG2 THR 356 far 0 89 0 - 7.8-12.7 H ALA 117 - QG2 THR 56 far 0 92 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 0 out of 8 assignments used, quality = 0.00: H LEU 62 - QG2 THR 56 far 14 90 15 - 5.2-6.6 HE1 HIS 51 - QG2 THR 356 lone 3 78 35 12 2.8-16.6 64/3.2=11 HE1 HIS 51 - QG2 THR 56 far 2 78 3 - 5.7-7.5 H LEU 62 - QG2 THR 356 far 0 90 0 - 6.1-10.9 H GLN 64 - QG2 THR 56 far 0 99 0 - 6.1-7.5 H LEU 93 - QG2 THR 356 far 0 100 0 - 7.6-16.7 H GLN 64 - QG2 THR 356 far 0 99 0 - 8.2-12.8 H LEU 93 - QG2 THR 56 far 0 100 0 - 8.3-11.1 Violated in 9 structures by 0.09 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: H GLU 54 + QG2 THR 56 OK 99 100 100 99 4.3-5.2 4.8/2078=54, 4.6/2081=51, 4.6/812=42, 4.6/2082=38...(13) H GLU 53 + QG2 THR 56 OK 94 95 100 99 1.6-3.5 2093/2078=64, 4.0/2081=58, 150/248=49, 4.0/2082=43...(11) H GLU 54 - QG2 THR 356 far 5 100 5 - 4.5-14.1 H GLU 53 - QG2 THR 356 far 5 95 5 - 1.8-13.7 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 = 0.96: H GLU 60 + QG2 THR 56 OK 96 99 98 100 3.4-5.0 865=96, 860/1765=67, 2251/2233=66, 2250/2236=66...(9) H GLU 60 - QG2 THR 356 far 0 99 0 - 5.3-11.0 Violated in 5 structures by 0.08 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 24 39 100 61 1.9-2.8 1915/2.1=13, 755/106=10, 237/4.1=9, 242/3.1=6...(17) QD1 LEU 73 - QD2 LEU 373 far 12 99 13 - 2.6-4.9 HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.2-7.9 HB3 ARG 44 - QD2 LEU 373 far 0 96 0 - 7.1-11.6 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 7.1-10.3 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 3 out of 8 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-2.8 1894=78, 1895/2.1=75, 1896/2.1=74, 1911/3.1=68...(18) QD2 LEU 87 + QD2 LEU 73 OK 85 87 98 99 1.3-3.2 3134=53, 2.1/3133=45, ~3115=40, 2.1/3132=30...(34) QD2 LEU 87 + QD2 LEU 373 OK 57 87 65 100 2.1-4.4 4229/2.1=69, 4223/2.1=53, 4222=47, 2.1/4271=46...(24) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 4.4-9.4 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 6.6-11.5 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 7.3-13.2 HG LEU 65 - QD2 LEU 373 far 0 99 0 - 8.5-13.8 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.38: ?HB3 LEU 73 + QD2 LEU 73 OK 38 87 100 44 1.9-2.8 191/198=20, 998/1001=10, 853/2.1=10, 3169/3067=5...(6) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 6.3-12.3 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 6.6-12.1 HB3 LEU 62 - QD2 LEU 373 far 0 93 0 - 8.8-14.3 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.77 A increased from 3.35 A): 3 out of 18 assignments used, quality = 0.97: QE MET 83 + QD2 LEU 73 OK 82 100 83 100 1.8-4.5 4122/2.1=91, 2937=61, 4123/3.1=59, 1635/2.1=58...(25) QB LEU 84 + QD2 LEU 73 OK 81 87 93 100 2.2-4.4 2.3/3067=60, 2938=49, ~2997=37, 3.1/1082=32...(35) QB LEU 84 + QD2 LEU 373 OK 26 87 30 97 2.6-8.7 2.3/3067=64, ~4312=48, 4272/4271=21, 2938=19...(21) HG2 ARG 70 - QD2 LEU 373 poor 17 62 28 - 2.5-12.9 HB2 LEU 86 - QD2 LEU 373 far 5 98 5 - 3.8-12.1 HG2 ARG 70 - QD2 LEU 73 far 3 62 5 - 3.5-7.4 HB2 LEU 86 - QD2 LEU 73 far 2 98 3 - 4.3-6.1 HB3 ARG 74 - QD2 LEU 73 far 2 70 3 - 3.9-7.0 HB3 ARG 74 - QD2 LEU 373 far 0 70 0 - 4.8-11.8 QE MET 83 - QD2 LEU 373 far 0 100 0 - 5.1-8.3 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.2-9.2 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 6.9-10.1 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 7.8-13.4 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 8.2-13.7 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 8.2-10.5 HB3 GLU 41 - QD2 LEU 373 far 0 75 0 - 8.5-15.2 HB2 LEU 62 - QD2 LEU 373 far 0 81 0 - 9.1-15.1 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 4.20 A increased from 3.36 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.0-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 373 poor 19 99 23 86 1.8-14.1 ~2567=36, 2570/3.1=28, 2601/198=26, 2570/3067=23...(12) HD2 ARG 70 - QD2 LEU 73 far 5 99 5 - 4.4-8.5 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 7.0-9.0 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 8.8-11.5 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 4.46 A increased from 3.96 A): 1 out of 3 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 2.5-4.2 2973=93, 3062/3068=77, 3.0/2964=59, 3.0/2970=54...(24) HA MET 83 - QD2 LEU 373 far 0 92 0 - 5.5-10.3 HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.50 A increased from 5.23 A): 2 out of 6 assignments used, quality = 0.76: HA LEU 86 + QD2 LEU 73 OK 67 89 75 100 5.3-6.4 4.0/3068=92, 2.9/3065=85, 3.0/1101=84, 3.6/1102=79...(13) HA GLU 67 + QD2 LEU 373 OK 28 99 45 63 4.5-14.1 138/198=53, 2593/1783=11, 2475/207=10 HA LEU 86 - QD2 LEU 373 far 7 89 8 - 5.8-11.5 HA GLU 67 - QD2 LEU 73 far 5 99 5 - 5.6-8.9 HA GLU 76 - QD2 LEU 373 far 5 93 5 - 4.9-12.9 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 7.2-10.0 Violated in 5 structures by 0.15 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.63 A increased from 4.11 A): 1 out of 6 assignments used, quality = 0.70: H LEU 86 + QD2 LEU 73 OK 70 72 98 100 3.4-4.5 1101=73, 4.8/3068=62, 3.9/3065=57, 4.6/1102=49...(17) HD1 TRP 72 - QD2 LEU 73 far 10 96 10 - 4.7-6.6 HZ PHE 47 - QD2 LEU 73 poor 8 92 23 40 4.3-8.4 4274/3133=36, 3099/3132=6 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 6.5-10.0 H LEU 86 - QD2 LEU 373 far 0 72 0 - 6.5-10.0 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 7.8-11.7 Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 3 out of 10 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.4-4.7 2.5/207=69, 198=67, 191/3.1=60, 3081/3068=47...(26) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 1.7-4.3 207=65, 2.4/218=65, 2.5/198=53, 4.3/211=37...(27) H TRP 72 + QD2 LEU 73 OK 27 70 40 98 3.9-6.0 4.7/106=45, 1341=35, 291/1001=34, 5.7/211=28...(16) HZ2 TRP 72 - QD2 LEU 373 far 17 99 18 - 3.6-11.1 QE PHE 47 - QD2 LEU 73 far 12 100 13 - 3.8-7.8 HH2 TRP 72 - QD2 LEU 373 far 8 64 13 - 3.2-10.2 H GLU 67 - QD2 LEU 373 far 0 87 0 - 5.2-13.7 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 5.5-8.8 H TRP 72 - QD2 LEU 373 far 0 70 0 - 5.6-10.6 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.6-9.4 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 2.8-4.8 1102=100, 359/1101=64, 3082/3068=63, 1103/2.1=61...(17) H LEU 87 - QD2 LEU 373 far 2 100 3 - 5.1-8.9 H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.6-11.2 Violated in 1 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.42 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.1-4.3 106=99, 1928/2.1=89, 753/3.1=74, 1936/2.1=73...(27) H ARG 78 - QD2 LEU 73 far 3 59 5 - 4.7-7.9 H LEU 73 - QD2 LEU 373 far 0 99 0 - 5.8-9.2 H ARG 78 - QD2 LEU 373 far 0 59 0 - 6.5-11.4 Violated in 0 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 2.9-4.6 5.0=100 H ARG 74 - QD2 LEU 373 far 12 99 13 - 4.5-10.0 H ARG 48 - QD2 LEU 73 far 0 87 0 - 7.2-11.5 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.50 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 3.6-5.7 262=99, 255/3.1=76, 2.8/198=73, 5.0/207=64...(23) HE1 TRP 72 - QD2 LEU 373 far 10 98 10 - 5.8-11.4 Violated in 7 structures by 0.03 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 6 assignments used, quality = 0.98: H ALA 42 + QB ALA 42 OK 93 100 100 94 2.0-2.1 700=87, 4.6/698=15, 701/5.7=10, ~700=10...(11) H ALA 43 + QB ALA 42 OK 63 78 100 80 2.6-3.1 3.5=46, 4.6/700=18, 699/2.1=16, 1654/4.6=15...(10) H VAL 119 - QB ALA 402 far 0 43 0 - 5.4-17.6 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 7.6-10.2 HE21 GLN 71 - QB ALA 342 far 0 89 0 - 7.9-21.3 H VAL 119 - QB ALA 102 far 0 43 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.77 A increased from 4.01 A): 1 out of 7 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 100 4.0-4.6 457/2.9=84, 5.3=74, 3438/3448=51, 1135/5.6=46...(20) H GLY 127 - QB ALA 102 far 4 52 8 - 4.9-15.5 H GLY 127 - QB ALA 402 far 0 52 0 - 6.5-22.0 H ALA 116 - QB ALA 402 far 0 67 0 - 8.3-18.7 H GLN 101 - QB ALA 402 far 0 61 0 - 8.5-19.3 H GLN 59 - QB ALA 402 far 0 52 0 - 9.6-18.6 H LEU 68 - QB ALA 342 far 0 100 0 - 9.6-20.5 Violated in 0 structures by 0.00 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 7 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.2-3.1 242=97, 230/2.9=52, 3.0/3558=41, 244/5.0=21...(18) H ILE 100 - QB ALA 102 far 0 100 0 - 4.5-5.3 H ILE 100 - QB ALA 402 far 0 100 0 - 6.8-18.7 H TRP 72 - QB ALA 42 far 0 47 0 - 7.1-8.8 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.9-10.6 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.8-10.7 H ARG 103 - QB ALA 402 far 0 97 0 - 9.2-21.3 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.4-5.2 H GLY 106 - QB ALA 102 far 0 76 0 - 4.7-6.0 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 5.25 A increased from 4.20 A): 2 out of 11 assignments used, quality = 0.93: QG GLN 105 + QB ALA 102 OK 74 78 95 100 3.1-5.8 1588/2.1=88, ~1587=76, ~496=60, 2.3/1223=59...(10) HB2 PRO 98 + QB ALA 102 OK 73 81 95 95 3.0-5.2 2.3/3448=83, ~3437=52, ~484=26, 5.5/440=15 HG2 GLN 101 - QB ALA 102 far 5 100 5 - 3.7-6.2 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 8.2-22.5 HB2 PRO 98 - QB ALA 402 far 0 81 0 - 8.3-23.2 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 8.3-15.7 HG2 GLU 114 - QB ALA 402 far 0 96 0 - 8.4-21.4 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.5-16.3 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.1-12.6 QG GLN 105 - QB ALA 402 far 0 78 0 - 9.3-22.4 HG2 GLU 76 - QB ALA 342 far 0 63 0 - 9.8-19.1 Violated in 0 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 12 assignments used, quality = 0.89: QD ARG 46 + QB ALA 42 OK 76 99 98 79 2.5-4.1 694/3.5=42, 1580/2.1=33, 1580/4.5=25, 712/6.0=15 QD ARG 103 + QB ALA 102 OK 53 66 83 97 2.3-5.6 3552/3558=60, 3560/242=59, 6.4=32, 729/6.2=26...(9) QD ARG 124 - QB ALA 102 far 1 38 3 - 4.9-11.7 QD ARG 124 - QB ALA 402 far 0 38 0 - 5.6-21.4 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.9-8.6 HD2 ARG 70 - QB ALA 342 far 0 85 0 - 7.6-23.4 QD ARG 103 - QB ALA 402 far 0 66 0 - 8.0-20.0 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 8.1-9.9 HD3 PRO 97 - QB ALA 402 far 0 61 0 - 8.3-17.0 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 8.6-12.7 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.0-10.7 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 2 out of 7 assignments used, quality = 0.73: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-3.6 3.6=100 HG3 ARG 70 + HD3 ARG 344 OK 27 100 30 89 1.9-24.0 ~1819=60, ~2598=36, ~2600=36, 3.0/1803=14...(7) ?HB3 LEU 73 - HD3 ARG 44 poor 12 58 20 - 4.9-7.7 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 5.8-10.4 HB3 LEU 68 - HD3 ARG 344 far 0 92 0 - 6.5-21.2 QB ALA 63 - HD3 ARG 344 far 0 85 0 - 8.0-22.9 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 2.7-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 11 85 13 - 4.9-7.7 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 7.9-11.2 QD2 LEU 65 - HD3 ARG 344 far 0 85 0 - 8.5-16.9 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 1 out of 5 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-3.9 3.6=100 QD1 LEU 73 - HD3 ARG 44 far 17 100 18 - 5.0-8.6 QD1 LEU 73 - HD3 ARG 344 far 10 100 10 - 5.0-12.0 ?HB3 LEU 73 - HD3 ARG 44 poor 8 39 20 - 4.9-7.7 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 2 out of 7 assignments used, quality = 0.98: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD3 ARG 70 + HD3 ARG 344 OK 21 60 43 81 1.8-24.3 ~1819=38, ~2600=32, 2598/2.9=26, 2602/186=20...(6) HD3 PRO 75 - HD3 ARG 344 far 0 92 0 - 5.8-21.5 QD ARG 74 - HD3 ARG 344 far 0 100 0 - 7.2-20.2 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.8-12.1 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 9.3-13.1 HD3 ARG 70 - HD3 ARG 44 far 0 60 0 - 9.8-14.8 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 5 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 5.0-10.1 HB2 CYS 69 - HD2 ARG 344 far 0 92 0 - 6.8-17.7 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 8.6-11.9 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 8.8-13.8 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 7 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.0-3.1 3.6=100 HG3 ARG 70 - HD2 ARG 344 far 10 100 10 - 2.0-24.3 HB3 LEU 68 - HD2 ARG 44 far 2 96 3 - 4.6-10.4 HB3 LEU 68 - HD2 ARG 344 far 0 96 0 - 5.7-21.7 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 7.0-22.5 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 6 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 4 87 5 - 4.3-8.4 ?HB3 LEU 73 - HB2 ARG 44 far 2 42 5 - 4.4-8.5 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 6.0-11.4 QD2 LEU 62 - HB2 ARG 344 far 0 95 0 - 9.6-14.6 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 9.7-13.0 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 4 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 34 68 58 87 2.1-6.6 2643/3.8=35, 2633/5.8=31, 1812/1.8=27, 5.3/256=27...(8) QB PRO 40 - HB2 ARG 44 far 10 100 10 - 3.5-7.6 HG2 GLN 64 - HB2 ARG 344 far 0 97 0 - 7.8-23.3 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 7 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.0-3.1 3.6=100 HD3 ARG 70 - HB2 ARG 344 poor 13 63 20 - 4.2-23.0 HD3 PRO 75 - HB2 ARG 344 far 0 93 0 - 6.4-20.8 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 7.8-13.6 QD ARG 74 - HB2 ARG 344 far 0 100 0 - 8.6-19.1 HD3 ARG 70 - HB2 ARG 44 far 0 63 0 - 8.8-13.4 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.98: HB3 PHE 47 + HA ARG 44 OK 98 100 100 98 1.9-4.0 1.8/1810=55, 4.1/1846=53, 4.1/745=49, 662/663=44...(12) HD3 ARG 66 - HA ARG 344 far 12 99 13 - 3.3-21.2 HB3 PHE 47 - HA ARG 344 far 0 100 0 - 9.7-18.7 HD3 ARG 66 - HA ARG 44 far 0 99 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 5.29 A increased from 4.70 A): 2 out of 4 assignments used, quality = 0.99: HB2 PHE 47 + HA ARG 44 OK 99 99 100 99 3.1-5.3 1.8/1809=86, 674/1846=61, 4.1/745=53, 4.4/1843=36...(10) QD ARG 46 + HA ARG 44 OK 35 71 53 94 4.4-6.2 5.3/663=51, 5.8/1846=43, 712/3.0=33, 7.7/1809=28...(9) HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.9-9.9 HB2 PHE 47 - HA ARG 344 far 0 99 0 - 8.4-17.4 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 5 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 9 89 10 - 4.7-8.0 HB3 LEU 68 - HB3 ARG 344 far 0 89 0 - 5.6-19.0 HG3 ARG 78 - HB3 ARG 44 far 0 85 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 62 68 95 96 2.2-5.5 3.9/226=42, 2643/3.8=34, 2633/1825=31, 4.2/210=29...(14) QB PRO 40 + HB3 ARG 44 OK 27 100 43 63 4.3-6.6 1567/226=36, 695/7.0=13, 251/261=13, 1827/2.9=12...(6) HG2 GLN 64 - HB3 ARG 344 far 0 97 0 - 8.9-23.5 HA ARG 44 - HB3 ARG 344 far 0 100 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 5 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-3.9 3.6=100 HB2 CYS 69 - HB3 ARG 44 poor 13 92 58 24 2.5-8.4 1149/3.0=15, 200/206=10 HB2 CYS 69 - HB3 ARG 344 far 0 92 0 - 7.6-14.6 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 8.4-14.2 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 44 far 2 84 3 - 5.5-8.4 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.2-10.9 QD2 LEU 65 - HD2 ARG 344 far 0 99 0 - 7.9-17.0 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.7-3.0 3.0=100 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 10 assignments used, quality = 0.00: HB2 LEU 45 - HD2 ARG 44 poor 13 97 23 57 4.2-6.6 685/6.2=24, 7.3/705=16, 1872/8.9=10, 9.0=10...(6) HG2 ARG 70 - HD2 ARG 344 far 2 100 3 - 3.7-23.4 HB2 LEU 86 - HD2 ARG 44 far 2 85 3 - 4.6-13.8 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 8.2-12.4 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 8.6-17.6 QE MET 83 - HD2 ARG 344 far 0 63 0 - 8.8-17.0 QE MET 83 - HD2 ARG 44 far 0 63 0 - 9.2-11.5 HG LEU 89 - HD2 ARG 44 far 0 93 0 - 9.7-17.0 Violated in 20 structures by 0.55 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: QB ARG 70 - HD2 ARG 344 poor 19 100 30 62 2.5-20.3 ~2598=26, ~2600=26, ~1799=13, ~1803=7...(7) QG PRO 75 - HD2 ARG 344 far 0 97 0 - 5.9-22.1 QB GLU 76 - HD2 ARG 344 far 0 93 0 - 7.1-19.6 QB ARG 70 - HD2 ARG 44 far 0 100 0 - 8.3-12.0 QB GLU 76 - HD2 ARG 44 far 0 93 0 - 8.8-17.2 Violated in 15 structures by 1.60 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 67 - HD3 ARG 344 poor 13 87 38 39 3.5-25.5 653/2.9=34, ~2348=5, 5.2/1833=3 HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 7.0-11.0 HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 9.3-16.1 HG3 GLU 85 - HD3 ARG 44 far 0 76 0 - 9.3-15.2 Violated in 8 structures by 1.20 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-2.5 2.9=100 ?HB3 LEU 73 - HG3 ARG 44 poor 15 43 35 - 5.6-7.9 QD1 LEU 73 - HG3 ARG 44 far 7 73 10 - 4.8-9.0 QD1 LEU 73 - HG3 ARG 344 far 2 73 3 - 6.0-12.8 QD2 LEU 62 - HG3 ARG 344 far 0 85 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 7.0-11.4 QD2 LEU 65 - HG3 ARG 344 far 0 95 0 - 8.1-17.5 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 5 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 ?HB3 LEU 73 - HG3 ARG 44 far 9 63 15 - 5.6-7.9 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 6.4-9.7 HB3 LEU 68 - HG3 ARG 344 far 0 89 0 - 7.3-21.0 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 1 out of 9 assignments used, quality = 0.82: QB ALA 43 + HG3 ARG 44 OK 82 85 98 99 3.5-5.8 3.6/707=69, 1825/2.9=63, 6.6=50, 1629/4.0=28...(11) HG LEU 45 - HG3 ARG 44 poor 18 71 25 - 4.5-7.6 QG ARG 66 - HG3 ARG 344 far 10 100 10 - 2.6-20.3 ?HB3 LEU 73 - HG3 ARG 44 far 6 50 13 - 5.6-7.9 QG ARG 48 - HG3 ARG 44 far 5 63 8 - 5.0-8.6 QG ARG 74 - HG3 ARG 344 far 0 100 0 - 6.4-20.6 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 6.6-11.3 QB ALA 43 - HG3 ARG 344 far 0 85 0 - 7.5-17.9 Violated in 5 structures by 0.07 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 1 out of 9 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 3.8-5.1 716/3.8=81, 5.8=65, 1824/2.9=58, 1629/3.0=37...(15) QG ARG 48 - HB3 ARG 44 poor 18 90 20 - 4.2-8.4 HG LEU 45 - HB3 ARG 44 far 7 95 8 - 4.7-8.2 ?HB3 LEU 73 - HB3 ARG 44 lone 3 48 83 7 4.7-7.6 258/261=4, 125/210=3 QG ARG 66 - HB3 ARG 344 lone 1 97 28 3 3.0-18.3 2432/206=1 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 7.3-11.8 QG ARG 74 - HB3 ARG 344 far 0 90 0 - 7.3-18.8 QB ALA 43 - HB3 ARG 344 far 0 99 0 - 7.5-16.3 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 8.7-12.5 Violated in 1 structures by 0.01 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-2.7 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 16 92 18 - 4.3-10.0 HB2 CYS 69 - HG3 ARG 344 far 0 92 0 - 7.1-16.8 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.0-13.0 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 9.1-12.8 HB3 ASP 37 - HG3 ARG 44 far 0 76 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 3 out of 4 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.7-4.1 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 55 68 93 88 2.0-5.5 5.3/263=39, 6.5/199=29, 2643/4.9=28, 2633/6.6=24...(8) QB PRO 40 + HG3 ARG 44 OK 32 100 73 44 3.2-5.5 251/263=21, 695/7.7=11, 1812/2.9=10, 1629/1824=8 HG2 GLN 64 - HG3 ARG 344 far 0 97 0 - 9.0-25.5 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 2 out of 7 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.7-3.0 3.0=100 HD3 ARG 70 + HG3 ARG 344 OK 27 78 43 81 2.7-24.6 2598/4.0=41, ~1819=40, 2602/199=28, 1803/3.0=14 HD3 PRO 75 - HG3 ARG 344 far 0 99 0 - 6.4-22.1 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.4-11.3 QD ARG 74 - HG3 ARG 344 far 0 98 0 - 7.7-19.9 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 8.4-12.7 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 3.3-3.6 4.0=100 HB3 TRP 72 + HG2 ARG 44 OK 24 68 48 74 2.7-6.8 2643/4.9=27, 1827/1.8=23, 2633/6.6=23, 1812/2.9=22...(6) QB PRO 40 - HG2 ARG 44 poor 8 100 23 34 3.7-7.0 1827/1.8=13, 695/7.7=10, 1812/2.9=9, 1629/6.6=6 HG2 GLN 64 - HG2 ARG 344 far 0 97 0 - 9.1-25.2 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 2.7-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 5.4-9.8 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 8.4-17.3 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 8.7-11.8 HB3 ASP 37 - HG2 ARG 44 far 0 60 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.66: HD1 TRP 72 + HD3 ARG 44 OK 66 68 98 100 1.9-5.9 2.6/1836=76, 5.0/186=66, 648/2.9=64, ~263=47...(9) HZ PHE 47 - HD3 ARG 44 far 13 76 18 - 5.6-8.6 H LEU 86 - HD3 ARG 44 far 0 95 0 - 6.2-12.4 HZ PHE 47 - HD3 ARG 344 far 0 76 0 - 9.8-18.1 Violated in 9 structures by 0.14 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 5 assignments used, quality = 0.98: HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 2.0-4.5 186=87, 2.8/1836=59, 199/3.0=50, 185/1.8=48...(10) HH2 TRP 72 + HD3 ARG 44 OK 82 92 90 99 3.4-5.6 2.5/186=87, 200=47, 5.0/1836=41, ~199=38...(9) QE PHE 47 + HD3 ARG 44 OK 33 93 48 73 4.5-6.7 ~1837=48, 1838/1.8=19, 312=19, 1843/5.2=14 H GLU 67 - HD3 ARG 344 poor 11 100 25 45 4.5-23.1 5.2/1820=42, ~2348=4, 1838/1.8=2 QE PHE 47 - HD3 ARG 344 far 0 93 0 - 7.8-15.7 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 4.2-4.9 715/3.6=82, 5.8=79, 705/1.8=59, 3.0/1149=58...(12) H ARG 44 - HD3 ARG 344 far 0 71 0 - 9.5-20.3 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 2 assignments used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 H LEU 65 - HD3 ARG 344 far 0 100 0 - 8.7-22.5 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 72 + HD3 ARG 44 OK 97 97 100 100 1.7-4.6 2.8/186=92, 253=76, 2.6/1832=72, 263/3.0=67...(12) Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.47: QD PHE 47 + HD2 ARG 44 OK 47 99 88 54 3.2-6.1 2.2/1838=22, 103/7.5=16, ~312=15, ~1833=11 QD PHE 47 - HD2 ARG 344 far 0 99 0 - 6.5-16.8 Violated in 9 structures by 0.22 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 6 assignments used, quality = 0.97: HZ2 TRP 72 + HD2 ARG 44 OK 82 87 95 100 3.3-4.8 186/1.8=85, ~253=56, 199/3.0=55, 185=51...(10) HH2 TRP 72 + HD2 ARG 44 OK 62 92 70 97 4.6-6.5 ~186=69, 2.5/185=45, ~199=42, 200/1.8=41...(6) QE PHE 47 + HD2 ARG 44 OK 52 93 70 80 3.6-6.8 2.2/1837=68, 312/1.8=18, 1843/5.2=15, 319/3.0=9 H GLU 67 - HD2 ARG 344 lone 4 100 45 9 4.2-23.1 1833/1.8=5, ~2348=4 QE PHE 47 - HD2 ARG 344 far 0 93 0 - 7.6-16.2 H GLU 67 - HD2 ARG 44 far 0 100 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 H ARG 66 - HD2 ARG 344 far 0 60 0 - 7.1-21.3 H LEU 65 - HD2 ARG 344 far 0 87 0 - 7.7-22.5 H ARG 66 - HD2 ARG 44 far 0 60 0 - 9.9-13.7 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 2.3-4.2 4.6=100 H GLN 64 - HB2 ARG 344 far 0 100 0 - 7.5-22.3 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.54: HZ PHE 47 + HA ARG 44 OK 34 92 43 88 3.8-7.3 2.2/1843=49, 5.8/1809=43, 5.8/1810=30, 8.2/1846=23 HD1 TRP 72 + HA ARG 44 OK 30 87 35 99 3.8-6.8 647/3.0=66, 1651/4.8=52, 226/3.0=48, 1832/5.2=42...(9) H LEU 86 - HA ARG 44 far 0 100 0 - 8.8-12.6 Violated in 9 structures by 0.12 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 2 out of 8 assignments used, quality = 0.96: QE PHE 47 + HA ARG 44 OK 91 97 98 96 2.1-5.6 4.4/1809=56, 2.2/1842=41, 4.4/1810=40, 6.5/1846=35...(10) HZ2 TRP 72 + HA ARG 44 OK 51 99 53 97 4.7-7.6 186/5.2=57, 199/4.0=56, 195/3.0=35, 185/5.2=35...(9) H GLU 67 - HA ARG 344 poor 17 60 28 - 4.9-19.4 H TRP 72 - HA ARG 44 far 12 95 13 - 3.8-8.1 H GLU 67 - HA ARG 44 far 0 60 0 - 7.5-10.2 HZ2 TRP 72 - HA ARG 344 far 0 99 0 - 8.1-17.2 QE PHE 47 - HA ARG 344 far 0 97 0 - 9.3-15.0 H TRP 72 - HA ARG 344 far 0 95 0 - 9.8-17.1 Violated in 1 structures by 0.01 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 3.2-3.6 3.6=100 H GLN 64 - HA ARG 344 far 0 100 0 - 8.1-20.8 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 2.8-3.8 676=76, 397/663=73, 4.1/1809=62, 132/745=56...(14) Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.3-4.4 663=99, 126/3.6=92, 127/3.0=86, 397/1846=64...(19) 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 2 assignments used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.6-4.4 4.6=100 H GLN 64 - HB3 ARG 344 far 0 76 0 - 7.8-22.3 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 1.6-3.6 4.8=100 H GLN 64 - HG2 ARG 344 far 0 92 0 - 9.0-24.4 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 5.06 A increased from 4.76 A): 1 out of 11 assignments used, quality = 0.97: QD PHE 92 + HA LEU 62 OK 97 100 98 100 1.4-5.4 147/779=59, 2402/2369=54, 2395/2368=50, 186/3.0=48...(19) QD PHE 92 - HA LEU 362 poor 20 100 28 72 4.4-9.3 147/779=27, 2298/3.7=19, 186/3.0=17, 4.5/428=16...(10) HE22 GLN 59 - HA LEU 362 far 5 99 5 - 5.5-14.9 HZ PHE 92 - HA LEU 62 far 5 63 8 - 4.9-8.8 H LEU 96 - HA LEU 62 far 0 92 0 - 5.8-12.5 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.6-9.7 H PHE 50 - HA LEU 45 far 0 52 0 - 6.8-8.1 H LEU 96 - HA LEU 362 far 0 92 0 - 7.1-14.5 H PHE 50 - HA LEU 62 far 0 71 0 - 7.5-10.7 H PHE 50 - HA LEU 362 far 0 71 0 - 7.6-16.8 HZ PHE 92 - HA LEU 362 far 0 63 0 - 8.0-11.1 Violated in 3 structures by 0.03 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 6 assignments used, quality = 0.99: H TRP 72 + HA LEU 73 OK 96 96 100 100 4.1-4.7 291/3.6=78, 315/3.0=74, 6.3=64, 1341/4.1=57...(11) HZ2 TRP 72 + HA LEU 73 OK 81 99 83 100 4.6-6.9 191/2.9=86, 198/4.1=60, ~255=48, ~260=35...(12) HZ2 TRP 72 - HA LEU 373 far 0 99 0 - 7.0-15.2 H TRP 72 - HA LEU 373 far 0 96 0 - 7.7-14.7 QE PHE 47 - HA LEU 73 far 0 97 0 - 7.7-10.3 H GLU 67 - HA LEU 373 far 0 57 0 - 8.7-19.9 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 73 - HA LEU 373 far 0 100 0 - 8.8-12.9 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 2 assignments used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.8-3.6 3.6=100 H ARG 74 - HA LEU 373 far 0 99 0 - 6.5-13.9 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.6-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 8.2-9.2 H LEU 118 - HA LEU 418 far 0 73 0 - 9.5-18.3 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 7 assignments used, quality = 0.76: H GLY 121 + HA LEU 118 OK 76 78 100 97 3.0-3.9 619=77, 1318/4004=27, 1320/4.5=25, 3907/3.0=23...(12) H VAL 104 - HA LEU 418 far 0 78 0 - 5.7-19.9 H VAL 104 - HA LEU 118 far 0 78 0 - 6.6-7.8 H ALA 115 - HA LEU 118 far 0 100 0 - 7.1-8.0 H GLY 121 - HA LEU 418 far 0 78 0 - 9.4-15.7 H GLY 128 - HA LEU 118 far 0 100 0 - 9.5-20.4 H ALA 115 - HA LEU 418 far 0 100 0 - 9.6-19.7 Violated in 4 structures by 0.07 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 91 + HA GLN 91 OK 99 100 100 100 1.6-5.1 5.5=94, 1.7/1859=87, 446/1860=52, ~1155=38 HE22 GLN 91 - HA GLN 391 far 7 100 8 - 4.3-15.9 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 4 assignments used, quality = 0.75: HE21 GLN 91 + HA GLN 91 OK 75 81 95 99 2.4-5.7 5.5=81, 1.7/1858=75, ~1155=34, 433/1861=23...(7) HE21 GLN 91 - HA GLN 391 far 8 81 10 - 4.0-17.0 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.5-11.2 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 7.6-13.6 Violated in 2 structures by 0.05 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.54: H ALA 95 + HA GLN 91 OK 54 100 55 99 4.4-7.5 3.4/3220=63, 431/1861=60, 426/3.6=57, 449/5.4=52...(11) H ALA 95 - HA GLN 391 far 2 100 3 - 5.2-17.8 HE21 GLN 59 - HA GLN 391 far 0 100 0 - 7.3-20.4 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.4-11.4 HE21 GLN 101 - HA GLN 391 far 0 100 0 - 9.5-21.6 Violated in 13 structures by 0.34 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 2 out of 7 assignments used, quality = 0.71: H GLY 94 + HA GLN 91 OK 63 100 65 97 2.9-5.9 2.9/3220=52, 431/1860=44, 430/3.6=44, 435=35...(12) H GLU 90 + HA GLN 91 OK 20 63 38 87 4.5-5.3 403/3.0=45, 6.4=30, ~1157=29, 406/3.6=27...(6) H ALA 61 - HA GLN 391 far 5 93 5 - 4.3-18.6 H GLU 90 - HA GLN 391 far 0 63 0 - 5.3-17.6 H GLY 94 - HA GLN 391 far 0 100 0 - 6.4-19.5 H ALA 61 - HA GLN 91 far 0 93 0 - 8.9-11.7 H ALA 117 - HA GLN 391 far 0 92 0 - 9.9-21.1 Violated in 2 structures by 0.04 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100 H GLN 91 - HA GLN 391 far 2 93 3 - 4.8-17.5 H ALA 115 - HA GLN 391 far 0 92 0 - 6.8-19.0 H ARG 70 - HA GLN 391 far 0 57 0 - 8.5-19.2 H ALA 115 - HA GLN 91 far 0 92 0 - 9.4-12.7 H ARG 70 - HA GLN 91 far 0 57 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.50 A increased from 5.27 A): 2 out of 7 assignments used, quality = 0.75: H LEU 93 + HA GLN 91 OK 67 92 73 100 3.9-6.7 421/3.6=79, 438/1861=58, 444/5.9=54, 6.9=51...(14) H LEU 62 + HA GLN 391 OK 25 100 38 66 2.9-17.0 3.0/3220=20, 887/3219=13, 186/6.1=11, 4.4/2289=8...(13) H GLN 64 - HA GLN 391 poor 11 97 38 31 3.6-19.0 6.8/3220=10, 7.7/3219=10, 7.4/2289=4, 7.4/1873=4...(7) H LEU 93 - HA GLN 391 far 9 92 10 - 5.0-17.9 H LEU 62 - HA GLN 91 far 0 100 0 - 7.9-10.5 H LEU 45 - HA GLN 91 far 0 99 0 - 7.9-15.2 H GLN 64 - HA GLN 91 far 0 97 0 - 8.5-12.4 Violated in 3 structures by 0.12 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.0-3.9 148/3332=50, 3289/881=49, 440/2.9=48, ~444=43...(21) H LEU 96 + HA LEU 93 OK 71 100 73 98 3.1-6.0 3.6/3274=58, 1188/3332=55, 1185/3330=38, 461=34...(12) HE22 GLN 59 - HA LEU 393 poor 11 87 35 35 1.5-18.1 3353/3332=9, 3360/3330=6, ~439=6, 440/3.0=6...(9) QD PHE 92 - HA LEU 393 far 2 93 3 - 4.8-12.4 H LEU 96 - HA LEU 393 far 0 100 0 - 6.0-16.5 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 9 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.0-4.5 431/3.6=89, 2.9/3274=82, 439/2.9=61, 449/5.3=52...(22) HE21 GLN 101 + HA LEU 93 OK 76 100 78 98 3.5-6.5 1199/2.9=72, 455/5.3=59, 1201/3332=54, 1202/3260=27...(9) HE21 GLN 59 - HA LEU 393 poor 16 100 40 39 1.5-17.1 3355/3332=12, 439/3.0=10, 3361/3330=8, 1.7/1864=6...(7) H ALA 95 - HA LEU 393 far 2 100 3 - 4.5-16.4 H GLY 57 - HA LEU 393 far 0 100 0 - 6.9-19.0 HE21 GLN 101 - HA LEU 393 far 0 100 0 - 7.0-19.0 HE21 GLN 59 - HA LEU 93 far 0 100 0 - 7.5-12.3 H LEU 122 - HA LEU 393 far 0 68 0 - 8.9-20.1 H GLY 57 - HA LEU 93 far 0 100 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 8 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 2.6-3.6 3.6=100 H ALA 61 - HA LEU 393 far 7 68 10 - 4.2-16.1 H ALA 117 - HA LEU 393 poor 5 100 23 22 3.0-17.5 3298/3.7=8, 3292/881=7, 3280/2.9=4, 1299/778=2 H GLY 94 - HA LEU 393 far 5 96 5 - 3.9-18.5 H ALA 61 - HA LEU 93 far 0 68 0 - 6.6-10.1 H GLU 90 - HA LEU 93 far 0 90 0 - 7.1-9.4 H ALA 117 - HA LEU 93 far 0 100 0 - 7.5-9.8 H GLU 90 - HA LEU 393 far 0 90 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 7 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 H LEU 62 - HA LEU 393 far 2 96 3 - 3.7-15.0 H LEU 62 - HA LEU 93 far 0 96 0 - 6.6-9.1 H LEU 93 - HA LEU 393 far 0 100 0 - 7.5-18.0 H GLN 64 - HA LEU 393 far 0 100 0 - 7.8-18.2 HE1 HIS 51 - HA LEU 393 far 0 68 0 - 9.1-19.0 H GLN 64 - HA LEU 93 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 5.2-7.3 HA GLU 90 + HB3 LEU 45 far 0 96 0 - 9.8-19.9 Violated in 20 structures by 2.31 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.6-4.4 4.6=86, 1872/1.8=83, 125/1870=63, 671/3.1=58...(14) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.6-3.6 4.0=87, 685/1.8=86, 1950/1939=50, 1949/3.0=50...(14) H GLN 64 - HB3 LEU 345 far 0 97 0 - 9.4-26.5 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 2.1-2.6 883=99, 885/1.8=62, 884/3.0=56, 889/3.1=40...(16) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.4 685=91, 687/1.8=57, 1950/3.1=35, 125/1872=32...(15) H LEU 93 - HB2 LEU 362 poor 10 98 28 38 1.3-14.8 1173/3.1=12, 2304/3.1=8, 1877/1.8=6, 2300/3.0=6...(8) H LEU 62 - HB2 LEU 362 far 2 99 3 - 3.6-10.1 H LEU 93 - HB2 LEU 62 far 0 98 0 - 4.5-8.9 H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.7-6.1 H GLN 64 - HB2 LEU 362 far 0 100 0 - 6.9-12.6 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 3.0-4.0 4.6=72, 1869/1.8=70, 125/685=64, 671/3.1=52...(15) H LEU 87 - HB2 LEU 362 far 0 95 0 - 8.1-17.0 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 5.02 A increased from 4.02 A): 4 out of 10 assignments used, quality = 0.99: HA GLN 59 + HB3 LEU 62 OK 95 100 95 100 2.0-5.4 2198/1.8=99, 877/4.0=63, 2196/3.1=60, ~838=45...(14) HA PRO 112 + HB3 LEU 62 OK 55 76 73 100 1.7-5.6 ~4210=56, ~2266=55, ~3792=52, 3745/3.1=44...(21) HA LEU 89 + HB3 LEU 62 OK 38 81 60 79 3.3-7.4 3177/3.1=38, ~2314=30, ~1133=26, 5.8/4197=21...(6) HA GLN 91 + HB3 LEU 362 OK 24 95 43 60 2.8-17.2 3220/2.9=17, 1863/3.8=12, ~2312=11, 1874/1.8=8...(13) HA LEU 89 - HB3 LEU 362 far 12 81 15 - 3.9-13.2 HA GLN 59 - HB3 LEU 362 far 10 100 10 - 1.7-10.5 HA PRO 112 - HB3 LEU 362 far 4 76 5 - 5.5-11.3 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 6.7-9.7 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 7.1-10.0 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 2 out of 15 assignments used, quality = 0.96: HA GLN 59 + HB2 LEU 62 OK 95 100 95 100 2.3-4.5 2198=99, 877/883=53, 2196/3.1=43, 2.9/838=37...(16) HA PRO 112 + HB2 LEU 62 OK 28 76 38 98 2.5-7.1 ~4210=35, ~2266=35, ~3792=32, 3745/3.1=30...(20) HA GLN 91 - HB2 LEU 362 poor 11 95 30 40 3.0-17.2 3220/2.9=13, 1863/883=8, ~2312=7, 1873/1.8=6...(10) HA GLN 59 - HB2 LEU 362 far 5 100 5 - 2.0-10.1 HA LEU 89 - HB2 LEU 362 far 2 81 3 - 4.4-13.3 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 4.7-8.3 HA ARG 46 - HB2 LEU 45 far 0 73 0 - 5.0-5.6 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 5.4-11.5 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 6.1-10.9 HA GLN 71 - HB2 LEU 345 far 0 78 0 - 6.8-25.3 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.3-11.3 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 7.4-11.1 HA GLN 91 - HB2 LEU 45 far 0 94 0 - 9.0-16.4 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 9.1-14.8 HA GLN 71 - HB2 LEU 45 far 0 78 0 - 9.8-12.7 Violated in 3 structures by 0.03 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 90 + HB2 LEU 362 far 2 95 3 - 4.4-17.7 HA ALA 43 + HB2 LEU 45 far 2 78 3 - 4.5-6.2 HA GLU 90 + HB2 LEU 62 far 0 95 0 - 7.9-12.1 Violated in 20 structures by 1.48 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.0-3.6 4.0=90, 883/1.8=87, 884/3.0=69, 889/3.1=51...(16) H LEU 93 - HB3 LEU 362 poor 13 100 28 46 1.8-15.3 1173/3.1=18, 2304/3.1=11, 2300/3.0=10, 1871/1.8=4...(10) H LEU 62 - HB3 LEU 362 far 2 96 3 - 4.5-10.5 H LEU 93 - HB3 LEU 62 far 0 100 0 - 4.6-7.6 H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.7-7.1 H GLN 64 - HB3 LEU 362 far 0 100 0 - 6.5-12.7 HE1 HIS 51 - HB3 LEU 362 far 0 68 0 - 8.7-21.1 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 8 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.5-4.3 899=96, 176/883=72, 901/1.8=65, 904/3.1=32...(11) H GLU 90 - HB2 LEU 362 far 2 98 3 - 4.6-16.0 H ALA 63 - HB2 LEU 362 far 2 97 3 - 4.5-11.8 H ALA 117 - HB2 LEU 62 far 0 78 0 - 5.0-9.7 H HIS 51 - HB2 LEU 362 far 0 95 0 - 5.3-18.5 H GLU 90 - HB2 LEU 62 far 0 98 0 - 7.4-10.9 H HIS 51 - HB2 LEU 62 far 0 95 0 - 7.7-12.7 H ALA 117 - HB2 LEU 362 far 0 78 0 - 8.7-12.9 Violated in 4 structures by 0.02 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 5.50 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 4.0-5.6 4006/4013=98, 1882/1.8=95, 4002/3.0=91, 616/1327=78...(9) Violated in 1 structures by 0.01 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 1.9-4.3 4.6=94, 1884/1.8=77, 593/1327=72, 3989/3.0=55...(18) H LEU 118 - HB3 LEU 122 far 0 93 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.97: HA VAL 119 + HB2 LEU 122 OK 97 99 98 100 2.4-4.7 4006/3.1=85, 4002/3.0=75, 616/1326=65, 1879/1.8=60...(8) Violated in 5 structures by 0.05 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 1.9-4.5 4.6=94, 1881/1.8=77, 593/1326=76, 5.1/4014=48...(19) H LEU 118 - HB2 LEU 122 far 2 83 3 - 4.8-8.1 Violated in 2 structures by 0.01 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 7 assignments used, quality = 0.97: H GLY 121 + HB2 LEU 122 OK 96 98 98 100 3.6-5.3 617/3986=83, 1318/3.0=77, 1319=77, 621/1882=54...(12) H VAL 104 + HB2 LEU 122 OK 33 98 58 58 3.7-6.1 726/3.1=31, 4.7/568=18, ~452=17, 726/3.1=11 H GLY 128 - HB2 LEU 122 far 0 89 0 - 6.2-16.4 H VAL 104 - HB2 LEU 422 far 0 98 0 - 6.9-20.7 H ALA 115 - HB2 LEU 122 far 0 97 0 - 8.8-12.8 H GLY 128 - HB2 LEU 422 far 0 89 0 - 8.9-29.1 H GLY 121 - HB2 LEU 422 far 0 98 0 - 9.8-18.5 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 10 assignments used, quality = 0.55: HA LEU 86 + HB3 LEU 89 OK 55 100 60 91 3.0-6.0 1888/1.8=65, 3088/1131=45, 408/1146=41, 6.9/1120=10...(6) HA GLU 67 -?HB3 LEU 373 far 2 31 5 - 4.4-18.9 HA LEU 86 - HB3 LEU 389 far 0 100 0 - 5.2-16.8 HA GLU 67 - HB3 LEU 389 far 0 73 0 - 6.4-18.1 HA GLU 67 - HB3 LEU 89 far 0 73 0 - 9.4-14.2 Violated in 13 structures by 0.33 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.78 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.90: HA LEU 86 + HB2 LEU 89 OK 90 97 98 94 2.8-5.0 1886/1.8=77, 3088/3.9=49, 3087/4.6=43, 5.4/325=14 HA LEU 86 - HB2 LEU 389 far 0 97 0 - 5.8-18.2 HA GLU 67 - HB2 LEU 389 far 0 96 0 - 7.6-19.3 HA GLU 60 - HB2 LEU 389 far 0 76 0 - 8.5-20.3 Violated in 3 structures by 0.05 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.0-4.0 4.6=100 H GLY 94 - HB2 LEU 389 far 2 96 3 - 5.1-17.8 H GLU 90 - HB2 LEU 389 far 2 90 3 - 5.1-17.2 H GLY 94 - HB2 LEU 89 far 0 96 0 - 8.0-10.6 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.4-12.5 H ALA 117 - HB2 LEU 389 far 0 100 0 - 9.5-19.5 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 1 out of 11 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.2-4.4 4.6=99, 1144/1.8=91, 1145/3.0=74, 412/1131=72...(13) H GLU 90 - HB3 LEU 389 far 0 97 0 - 5.4-15.7 H ALA 63 - HB3 LEU 389 far 0 60 0 - 6.5-16.1 H GLY 94 - HB3 LEU 389 far 0 87 0 - 6.8-16.1 H ALA 63 - HB3 LEU 89 far 0 60 0 - 7.5-12.4 H ALA 117 - HB3 LEU 89 far 0 100 0 - 7.8-11.7 H GLY 94 - HB3 LEU 89 far 0 87 0 - 8.0-10.6 H ALA 117 - HB3 LEU 389 far 0 100 0 - 9.4-18.5 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 1.9-2.8 2.1/1895=94, 2.1/1896=94, 3.1/1900=89, 106/753=77...(18) 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 2.0-3.2 2.1/1896=91, 2.1/1894=89, 3.1/1900=85, 1928/753=80...(19) QD1 LEU 73 -?HB3 LEU 373 far 2 99 3 - 4.4-7.4 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, 3.0/1900=87, 1936/753=70...(10) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 5.50 A increased from 4.70 A): 3 out of 16 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.8-5.5 4122/1896=99, 2937/1894=92, 3.3/1898=89, 4128/753=89...(10) QB LEU 84 +?HB3 LEU 73 OK 49 95 53 100 3.4-7.0 2938/1894=65, 2.3/1933=61, 6.8/1898=60, 4249/991=57...(11) HG2 ARG 70 +?HB3 LEU 73 OK 22 73 30 100 5.2-8.0 3.9/1904=81, 3659/999=64, 4.9/991=61, 2574/1933=51...(9) QB LEU 84 -?HB3 LEU 373 far 12 95 13 - 5.7-12.5 HG2 ARG 70 -?HB3 LEU 373 poor 10 73 43 31 3.1-17.1 2648/2649=13, 3.0/1899=8, 1902/1900=8, 3.9/1904=4 HB3 ARG 74 -?HB3 LEU 73 far 5 60 8 - 5.1-7.4 QD LYS 80 -?HB3 LEU 373 far 2 65 3 - 5.7-17.9 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.50 A increased from 5.05 A): 1 out of 8 assignments used, quality = 0.95: HG3 MET 83 +?HB3 LEU 73 OK 95 98 98 100 3.5-6.0 2956/1894=89, 2955/1895=63, 2.9/2960=50, 3.3/1897=49...(8) QB GLN 71 -?HB3 LEU 373 far 2 87 3 - 6.0-16.1 Violated in 6 structures by 0.12 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-3.0 2649=100, 3.0/753=95, 2.9/1900=94, 4.1/1895=81...(11) HD2 ARG 70 -?HB3 LEU 373 poor 9 100 25 35 2.9-18.7 2601/192=14, 239/1900=9, 1922/1919=7, 1783/1780=6...(6) 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 8 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76, 1895/3.1=75, 2649/2.9=75...(12) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 7.5-10.9 HG LEU 65 - HB2 LEU 73 far 0 98 0 - 8.6-14.8 QD2 LEU 68 - HB2 LEU 373 far 0 100 0 - 8.9-17.4 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 8 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 87 97 100 90 1.8-1.8 754/4.0=45, 4277/3.1=37, 236/2.9=28, 1003/4.6=25...(9) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.2-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 64 69 100 93 2.3-3.0 2.1/1920=43, 1910=39, 2.1/243=39, 4.3/235=29...(7) HG LEU 73 - HB2 LEU 373 far 0 81 0 - 5.8-10.9 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 3 out of 33 assignments used, quality = 0.99: QE MET 83 + HB2 LEU 73 OK 97 100 98 100 1.7-5.2 4123/1.8=97, 4122/3.0=95, 2937/3.1=67, 1635/3.1=67...(19) QE MET 83 +?HB3 LEU 73 OK 65 90 78 93 2.8-5.5 4122/1910=42, 1635/1920=36, 4128/752=36, 2937/243=35...(7) QB LEU 84 + HB2 LEU 73 OK 26 95 28 100 3.4-7.2 2938/3.1=50, ~2997=41, ~3067=40, ~1923=38...(21) HG2 ARG 70 - HB2 LEU 373 poor 18 73 28 87 2.4-17.6 ~2567=47, ~2572=39, ~2570=25, ~2573=13...(13) QB LEU 84 -?HB3 LEU 73 poor 17 83 20 - 3.4-7.0 QD LYS 80 - HB2 LEU 373 far 5 65 8 - 4.2-18.0 HG2 ARG 70 -?HB3 LEU 73 far 2 62 3 - 5.2-8.0 HB3 ARG 74 - HB2 LEU 373 far 2 60 3 - 5.2-16.2 HG2 ARG 70 -?HB3 LEU 373 lone 1 62 33 7 3.1-17.1 2648/235=5 HB3 ARG 74 -?HB3 LEU 73 far 1 50 3 - 5.1-7.4 QB LEU 84 - HB2 LEU 373 far 0 95 0 - 5.5-12.9 HG2 ARG 70 - HB2 LEU 73 far 0 73 0 - 5.8-9.1 HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 5.9-7.4 QE MET 83 - HB2 LEU 373 far 0 100 0 - 5.9-11.2 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.2-9.6 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 6.5-10.2 HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 7.1-17.4 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 7.4-11.2 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 8.8-10.5 QB ARG 48 - HB2 LEU 73 far 0 93 0 - 9.5-12.1 Violated in 0 structures by 0.00 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 89 93 95 100 2.1-5.5 2956/3.1=62, ~4123=56, ~4122=43, 5.0/1076=41...(26) HG3 MET 83 +?HB3 LEU 73 OK 30 82 58 64 3.5-6.0 2956/243=33, 3.3/1902=28, 2955/1920=25 QB GLU 67 - HB2 LEU 373 far 2 93 3 - 4.6-18.6 QB GLU 67 -?HB3 LEU 373 far 2 82 3 - 4.3-18.4 QB GLN 71 - HB2 LEU 373 far 0 100 0 - 6.0-16.6 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 6.3-9.1 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 7.1-13.3 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 7.5-9.0 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 7.6-10.6 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 7.6-11.9 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.6-12.2 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 9.0-12.2 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 9.2-18.5 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 9.7-14.9 HB2 LEU 68 - HB2 LEU 373 far 0 65 0 - 9.8-17.8 Violated in 2 structures by 0.04 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.92: HA ARG 70 +?HB3 LEU 73 OK 92 95 98 100 3.2-5.9 319/753=85, 3.0/991=76, 2610/999=68, 2996/1933=58...(13) HA ARG 70 -?HB3 LEU 373 lone 5 95 25 20 4.6-14.6 5.2/1899=7, 1905/1900=6, 3.9/1897=5, 2688/2681=3 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 = 0.86: HA ARG 70 + HB2 LEU 73 OK 68 95 73 100 3.8-6.5 1904/1.8=76, 2610/4.6=67, ~991=63, 319/4.0=56...(12) HA ARG 70 +?HB3 LEU 73 OK 56 83 98 69 3.2-5.9 2610/998=42, 319/752=39, 214/235=9, 2.5/2582=5 HA ARG 70 -?HB3 LEU 373 poor 19 83 23 - 4.6-14.6 HA ARG 70 - HB2 LEU 373 poor 9 95 25 39 3.6-15.1 ~2573=16, 2688/2679=13, 5.2/239=7, 3.9/1902=6 Violated in 1 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-3.0 753=100, 3.0/2649=91, 1928/1895=86, 4.0/1900=85...(15) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 8 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.6-4.0 4.0=100 H LEU 73 +?HB3 LEU 73 OK 86 89 100 96 2.1-3.0 752=46, 3.0/235=41, 1928/1920=40, 290/998=37...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.4-7.3 H LEU 73 - HB2 LEU 373 far 0 99 0 - 6.9-12.5 H ARG 78 - HB2 LEU 373 far 0 63 0 - 6.9-14.0 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 73 - HG LEU 373 far 0 100 0 - 4.9-7.7 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 87 92 100 95 2.3-3.0 1920/2.1=45, 243/2.1=42, 752/1936=36, 235/4.3=34...(7) HB2 LEU 73 - HG LEU 373 far 0 100 0 - 5.8-10.9 HG3 GLN 91 - HG LEU 73 far 0 83 0 - 8.8-14.2 HG3 GLN 91 - HG LEU 373 far 0 83 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78, 3.1/1895=77, 2.9/2649=77...(12) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 1 out of 16 assignments used, quality = 0.95: QE MET 83 + HG LEU 73 OK 95 100 95 100 1.6-4.2 4122=94, 4123/3.0=69, 1635/2.1=66, 2937/2.1=63...(16) QB LEU 84 - HG LEU 73 far 10 81 13 - 4.0-5.8 QB LEU 84 - HG LEU 373 far 4 81 5 - 4.1-11.2 HG LEU 86 - HG LEU 73 far 3 60 5 - 4.0-8.0 HB3 ARG 74 - HG LEU 73 far 2 81 3 - 4.7-7.2 QE MET 83 - HG LEU 373 far 0 100 0 - 5.4-9.5 HB3 ARG 74 - HG LEU 373 far 0 81 0 - 5.7-13.7 HG LEU 86 - HG LEU 373 far 0 60 0 - 5.8-15.0 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 6.3-9.5 HB2 LEU 86 - HG LEU 373 far 0 96 0 - 6.3-15.5 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 6.4-9.7 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 7.8-12.1 HB3 GLU 41 - HG LEU 373 far 0 85 0 - 8.2-19.0 HG2 ARG 78 - HG LEU 373 far 0 99 0 - 8.4-15.6 QB ARG 48 - HG LEU 73 far 0 99 0 - 9.2-12.8 QB ARG 48 - HG LEU 373 far 0 99 0 - 9.3-16.8 Violated in 1 structures by 0.00 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLU 76 + HG LEU 73 far 5 97 5 - 5.1-10.1 HG3 GLU 76 + HG LEU 373 far 2 97 3 - 5.4-12.6 HG2 PRO 40 + HG LEU 73 far 0 63 0 - 7.1-10.0 HB VAL 88 + HG LEU 73 far 0 63 0 - 7.2-9.9 HB VAL 88 + HG LEU 373 far 0 63 0 - 7.5-14.1 HB2 LEU 89 + HG LEU 73 far 0 60 0 - 9.3-12.3 HG2 PRO 40 + HG LEU 373 far 0 63 0 - 9.5-16.7 HG2 GLU 41 + HG LEU 73 far 0 81 0 - 9.8-13.6 Violated in 20 structures by 1.32 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-4.0 4.3=100 HD2 ARG 70 - HG LEU 373 far 15 100 15 - 3.3-17.0 HD2 ARG 70 - HG LEU 73 far 10 100 10 - 4.5-10.0 HA LEU 73 - HG LEU 373 far 0 100 0 - 7.6-11.0 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 7 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 18 39 100 45 2.3-3.0 1777/2.1=17, 755/1936=9, 237/4.3=8, 1635/4122=7...(8) QD1 LEU 73 - HG LEU 373 far 5 100 5 - 3.4-6.7 HB3 ARG 44 - HG LEU 73 far 0 93 0 - 5.7-10.0 HB3 ARG 44 - HG LEU 373 far 0 93 0 - 8.0-15.2 QD2 LEU 62 - HG LEU 373 far 0 100 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 3.23 A increased from 2.59 A): 4 out of 12 assignments used, quality = 1.00: QD1 LEU 84 + QD1 LEU 73 OK 91 93 98 100 1.3-3.8 2997=72, 3067/2.1=45, 1636/1635=32, 2.1/2993=29...(28) QD1 LEU 87 + QD1 LEU 73 OK 79 93 85 100 1.4-4.2 3115=92, 3133/2.1=38, 2.1/3110=29, 2.1/3125=23...(26) ?HB3 LEU 73 + QD1 LEU 73 OK 69 96 100 72 2.0-3.2 1901/3.1=19, 1932/2.1=19, 754/1928=17, 1003/5.0=15...(14) QD1 LEU 84 + QD1 LEU 373 OK 40 93 48 91 1.7-6.7 4312=64, 3067/2.1=47, 2.1/2993=20, 3067/1930=11...(14) QD1 LEU 87 - QD1 LEU 373 far 14 93 15 - 3.3-5.2 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 6.9-9.6 QD2 LEU 45 - QD1 LEU 373 far 0 73 0 - 7.7-14.7 QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 7.8-10.7 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 8.2-11.8 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.7-10.6 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.25 A increased from 3.06 A): 3 out of 8 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-3.2 1895=79, 1896/2.1=71, 1894/2.1=68, 1900/3.1=66...(18) QD2 LEU 87 + QD1 LEU 73 OK 63 65 98 98 1.5-3.7 2.1/3115=72, 3110=26, ~3133=24, 3134/2.1=24...(31) QD2 LEU 87 + QD1 LEU 373 OK 50 65 78 99 2.3-4.1 2.1/4270=69, 4229/2.1=54, 4223=49, 4222/2.1=33...(23) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 5.9-10.3 QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 7.2-12.1 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 8.5-11.8 HG LEU 65 - QD1 LEU 373 far 0 100 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 84 92 100 92 2.0-3.2 242=36, 1910/2.1=35, 243/2.1=35, 752/1928=33...(8) HB2 LEU 73 - QD1 LEU 373 far 7 100 8 - 3.6-7.1 HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.1-11.7 HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.92 A increased from 3.30 A): 6 out of 20 assignments used, quality = 0.99: QE MET 83 + QD1 LEU 73 OK 94 99 95 100 1.8-4.4 4122/2.1=93, 1635=87, 1636/2997=62, 4123/3.1=62...(27) HG LEU 87 + QD1 LEU 73 OK 54 65 83 100 1.6-5.3 2.1/3115=90, 2.1/3110=40, ~3133=36, ~3134=29...(25) QB LEU 84 + QD1 LEU 73 OK 39 68 58 100 2.5-5.8 2.3/2997=70, 2.5/1923=53, 2.5/2993=39, ~3067=38...(30) HG LEU 86 + QD1 LEU 73 OK 29 73 43 92 2.6-7.2 ~3068=54, ~3065=33, 3066/2.1=25, 5.3/1100=23...(13) HB3 ARG 74 + QD1 LEU 73 OK 27 90 43 69 4.0-7.1 3.9/1002=25, 5.6/1922=20, 6.7/1928=20, 6.8/1895=19...(6) QB LEU 84 + QD1 LEU 373 OK 25 68 38 96 2.7-8.4 2.3/4312=62, ~3067=42, 2.5/2993=26, 4272/4270=26...(20) QE MET 83 - QD1 LEU 373 far 17 99 18 - 3.9-7.1 HG LEU 86 - QD1 LEU 373 far 13 73 18 - 3.6-10.5 HG LEU 87 - QD1 LEU 373 far 11 65 18 - 3.8-6.7 HB3 ARG 74 - QD1 LEU 373 far 5 90 5 - 4.3-10.8 HB2 LEU 86 - QD1 LEU 73 far 4 89 5 - 4.3-8.3 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 4.6-11.7 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 5.4-8.3 HB3 GLU 41 - QD1 LEU 373 far 0 93 0 - 6.7-14.5 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 6.9-10.4 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 7.1-11.6 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.9-10.5 QB ARG 48 - QD1 LEU 373 far 0 100 0 - 8.3-13.1 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 8.8-12.0 HB2 LEU 45 - QD1 LEU 373 far 0 68 0 - 9.2-15.5 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 3 out of 7 assignments used, quality = 0.98: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 1.8-3.8 4.1=90, 3.0/1928=64, 2.9/1895=58, ~1781=35...(35) HD2 ARG 70 + QD1 LEU 373 OK 22 100 30 72 1.6-13.1 ~2567=31, 2570/3.1=25, 2570/4312=17, ~2572=14...(9) HD2 ARG 70 + QD1 LEU 73 OK 21 100 40 53 2.9-9.6 2606/5.0=24, 2570/2997=20, 2592/6.9=9, 2599/4.7=5...(8) QD ARG 74 - QD1 LEU 73 poor 14 60 23 - 3.7-7.7 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 5.2-8.1 QD ARG 74 - QD1 LEU 373 far 0 60 0 - 5.6-10.1 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 6 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 2.0-4.5 4.0/2997=59, 3123/3115=58, 2940=57, 3.0/1081=47...(28) HA LEU 84 - QD1 LEU 373 poor 20 78 25 - 3.7-7.3 HA VAL 88 - QD1 LEU 73 far 0 71 0 - 5.8-8.6 HA VAL 88 - QD1 LEU 373 far 0 71 0 - 7.2-10.4 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.4-11.8 HA LEU 45 - QD1 LEU 373 far 0 78 0 - 9.0-14.9 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 5.50 A increased from 4.58 A): 1 out of 2 assignments used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 2.7-5.4 2973/2.1=97, 2972=87, 3.0/1073=70, 1640/1635=69...(24) HA MET 83 - QD1 LEU 373 far 10 100 10 - 5.3-9.2 Violated in 8 structures by 0.06 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.69: HE3 TRP 72 + QD1 LEU 73 OK 47 100 48 99 2.5-5.8 208/3.1=47, 211/2.1=41, ~218=36, 210=32...(21) HZ3 TRP 72 + QD1 LEU 73 OK 42 85 50 99 2.3-5.7 218/2.1=50, ~207=38, ~211=29, ~208=27...(26) HZ3 TRP 72 - QD1 LEU 373 far 0 85 0 - 5.0-8.8 HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 6.0-8.6 Violated in 12 structures by 0.25 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 10 assignments used, quality = 0.84: HZ2 TRP 72 + QD1 LEU 73 OK 45 100 45 100 2.0-6.2 191/3.1=61, 198/2.1=57, ~207=46, ~1791=33...(27) H TRP 72 + QD1 LEU 73 OK 41 76 55 98 2.6-6.3 4.7/1928=52, 1341/2.1=37, 291/5.0=35, 1935/2.1=27...(17) HH2 TRP 72 + QD1 LEU 73 OK 31 60 53 100 1.9-6.2 207/2.1=45, ~218=44, 2.4/1925=37, ~198=37...(27) HZ2 TRP 72 + QD1 LEU 373 OK 28 100 48 59 2.1-9.8 198/1930=18, 192/4223=18, 195=11, 2.5/206=9...(9) HH2 TRP 72 - QD1 LEU 373 poor 13 60 35 63 2.9-9.2 204/4223=23, 205/4270=18, 207/1930=14, 2.5/195=9...(10) QE PHE 47 - QD1 LEU 73 far 0 100 0 - 5.2-7.5 H GLU 67 - QD1 LEU 373 far 0 85 0 - 5.2-13.0 H TRP 72 - QD1 LEU 373 far 0 76 0 - 5.4-9.0 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 5.8-9.1 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.6-10.3 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 5.50 A increased from 4.99 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 3.2-5.7 1103=100, 1102/2.1=95, 4.7/3115=83, 359/1100=66...(17) H LEU 87 - QD1 LEU 373 far 17 100 18 - 5.1-8.5 H ARG 46 - QD1 LEU 73 far 0 73 0 - 8.7-11.3 Violated in 4 structures by 0.03 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.65: H LEU 73 + QD1 LEU 73 OK 65 100 65 100 1.8-4.8 755=66, 106/2.1=54, 753/3.1=54, 1936/2.1=49...(25) H LEU 73 - QD1 LEU 373 far 0 100 0 - 5.3-7.5 Violated in 3 structures by 0.17 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.4-5.4 5.0=100 H ARG 74 + QD1 LEU 373 OK 33 100 48 71 4.0-8.3 3026/4312=29, 1001/1930=26, 1004/4196=24, 1002=16...(6) H ARG 48 - QD1 LEU 73 far 0 73 0 - 9.1-11.3 Violated in 3 structures by 0.02 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 12 99 13 - 2.6-4.9 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 82 97 100 85 1.9-2.8 4277/2.1=40, 754/106=38, 236/4.1=22, 241/3.1=20...(9) HG LEU 73 - QD2 LEU 373 far 0 96 0 - 4.9-7.7 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.6-8.6 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 8.0-12.1 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 4 out of 12 assignments used, quality = 1.00: QD1 LEU 84 + QD2 LEU 73 OK 99 100 100 100 1.2-2.8 3067=64, 2997/2.1=58, 1636/2937=32, 2.3/2938=29...(31) QD1 LEU 87 + QD2 LEU 73 OK 99 100 100 99 1.4-3.2 3115/2.1=71, 3133=48, 2.1/3134=35, 2.1/3132=26...(29) ?HB3 LEU 73 + QD2 LEU 73 OK 64 94 100 68 1.9-2.8 1918/2.1=20, 216/218=13, 209/211=12, 205/207=12...(12) QD1 LEU 84 + QD2 LEU 373 OK 21 100 23 95 2.7-7.2 4312/2.1=75, 3067=58, 2997/1930=13, 2.3/2938=11...(12) QD1 LEU 87 - QD2 LEU 373 far 2 100 3 - 3.7-5.4 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 5.9-9.0 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 7.3-10.4 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 7.8-9.5 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 9.0-11.8 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 9.2-11.0 QD2 LEU 45 - QD2 LEU 373 far 0 95 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.26 A increased from 4.01 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 +?HB3 LEU 73 OK 100 100 100 100 1.7-4.4 2997/1895=70, 3067/1894=68, 2996/1904=56, 1636/1897=36...(15) QD1 LEU 87 +?HB3 LEU 73 OK 64 100 65 99 2.6-5.8 3115/1895=89, 3133/1894=63, 3094/208=35, 2560/2559=16...(15) QD1 LEU 84 -?HB3 LEU 373 far 2 100 3 - 4.4-10.4 Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.68: HE3 TRP 72 + HG LEU 73 OK 50 96 53 100 3.5-6.9 208/3.0=66, 211/2.1=61, ~218=52, 1925/2.1=47...(16) HZ3 TRP 72 + HG LEU 73 OK 36 68 53 100 2.3-7.2 218/2.1=55, ~207=54, ~211=43, ~208=42...(23) HZ3 TRP 72 - HG LEU 373 far 0 68 0 - 6.8-11.8 HE3 TRP 72 - HG LEU 373 far 0 96 0 - 8.0-12.1 Violated in 11 structures by 0.53 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.50 A increased from 4.90 A): 2 out of 8 assignments used, quality = 0.87: H TRP 72 + HG LEU 73 OK 68 81 85 100 2.9-6.2 4.7/1936=67, 1341/2.1=63, 291/5.4=52, 7.1/1896=41...(13) HZ2 TRP 72 + HG LEU 73 OK 57 100 58 100 2.9-6.5 191/3.0=87, 198/2.1=80, ~207=68, ~1791=52...(22) HZ2 TRP 72 - HG LEU 373 poor 20 100 20 - 4.2-14.2 QE PHE 47 - HG LEU 73 far 2 100 3 - 5.8-9.5 H TRP 72 - HG LEU 373 far 0 81 0 - 6.3-12.5 H GLU 67 - HG LEU 373 far 0 81 0 - 6.8-17.3 QE PHE 47 - HG LEU 373 far 0 100 0 - 7.5-11.9 H GLU 67 - HG LEU 73 far 0 81 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.41 A increased from 4.15 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.6-4.4 1928/2.1=88, 106/2.1=76, 753/3.0=75, 5.2=62...(24) H ARG 78 - HG LEU 73 far 2 65 3 - 4.6-8.4 H LEU 73 - HG LEU 373 far 0 99 0 - 7.0-10.6 H ARG 78 - HG LEU 373 far 0 65 0 - 7.5-12.7 Violated in 1 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 12 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 17 54 40 80 1.7-5.7 3006/4.4=29, 3026/4.3=26, 4315/4.4=25, 4315/2.1=16...(9) QD1 LEU 84 - QG ARG 374 far 0 54 0 - 4.9-9.5 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 5.1-7.9 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 5.7-11.0 QD2 LEU 45 - QG ARG 374 far 0 60 0 - 7.4-20.5 QD1 LEU 65 - QG ARG 74 far 0 35 0 - 8.8-12.1 QD2 LEU 89 - QG ARG 74 far 0 56 0 - 9.7-14.7 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 9.7-14.5 QD1 LEU 65 - HG LEU 45 far 0 71 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG ARG 74 far 2 28 8 - 3.8-6.8 HG LEU 73 - QG ARG 374 far 0 28 0 - 5.0-13.2 QD1 LEU 45 - QG ARG 374 far 0 60 0 - 8.4-20.7 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 8.6-14.1 QD1 LEU 89 - QG ARG 74 far 0 58 0 - 8.7-14.2 QD1 LEU 89 - HG LEU 45 far 0 99 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.6 3.1=93, 1942/2.1=59, 1.8/1941=52, 1870/1950=25...(14) HB3 LEU 93 - QD1 LEU 89 far 1 42 3 - 3.6-8.1 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 3.7-11.8 QB ALA 115 - QD1 LEU 89 far 0 51 0 - 4.0-5.8 QB ALA 115 - QD1 LEU 389 far 0 51 0 - 4.4-14.0 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 4.7-10.5 HB3 LEU 93 - QD1 LEU 389 far 0 42 0 - 5.9-17.5 Violated in 2 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 18 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 0 100 0 - 4.2-6.5 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 4.3-7.9 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 5.6-15.3 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 5.7-10.3 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 6.9-13.6 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.5-11.0 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 7.5-18.0 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 7.6-12.1 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 7.7-14.5 QG ARG 66 - QD1 LEU 345 far 0 76 0 - 8.2-20.7 QG ARG 74 - QD1 LEU 345 far 0 63 0 - 8.4-20.7 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 8.6-14.1 QG ARG 74 - QD1 LEU 89 far 0 31 0 - 8.7-14.2 HG2 LYS 80 - QD1 LEU 389 far 0 58 0 - 9.0-17.9 HG LEU 45 - QD1 LEU 89 far 0 61 0 - 9.9-19.5 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 20 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.5 3.1=82, 1.8/1939=63, 1944/2.1=37, ~1942=29...(15) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HB2 LEU 86 - QD1 LEU 89 far 1 57 3 - 3.4-7.0 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.8-6.4 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 4.8-8.2 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 5.1-16.9 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 5.5-14.0 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 5.7-8.6 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 5.7-13.3 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 5.9-12.6 HB2 LEU 86 - QD1 LEU 389 far 0 57 0 - 6.6-18.1 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 6.8-9.7 QD LYS 80 - QD1 LEU 389 far 0 52 0 - 7.1-17.2 HG3 PRO 109 - QD1 LEU 389 far 0 59 0 - 7.7-20.0 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 7.8-14.0 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 8.3-12.0 QE MET 83 - QD1 LEU 89 far 0 47 0 - 8.5-10.9 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 8.8-18.2 HG2 ARG 70 - QD1 LEU 345 far 0 97 0 - 8.9-23.5 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 1 out of 9 assignments used, quality = 0.96: HB3 LEU 45 + QD2 LEU 45 OK 96 99 100 97 2.1-3.2 3.1=65, 1939/2.1=48, 1.8/1944=35, 2.9/764=33...(13) QB ALA 115 - QD2 LEU 89 poor 18 96 30 61 2.2-5.0 1680=35, 1687/3200=15, 3742/3744=14, 1263/3199=10...(7) HG LEU 62 - QD2 LEU 89 far 10 98 10 - 2.5-8.4 HB3 LEU 93 - QD2 LEU 89 far 4 59 8 - 2.9-6.3 HG LEU 62 - QD2 LEU 389 far 2 98 3 - 3.1-10.3 HB3 LEU 93 - QD2 LEU 389 far 0 59 0 - 3.7-15.0 QB ALA 115 - QD2 LEU 389 far 0 96 0 - 4.5-12.1 HB3 LEU 93 - QD2 LEU 45 far 0 63 0 - 9.1-18.8 Violated in 4 structures by 0.10 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 2 out of 13 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 OK 26 81 68 48 1.7-5.7 4.2/1955=19, 6.4/764=10, 6.9=8, 6.9/1942=8...(7) QG ARG 48 - QD2 LEU 45 far 17 99 18 - 1.8-6.4 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 4.0-7.2 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 5.7-10.4 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 6.1-18.0 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 6.1-13.8 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.5-9.3 QG ARG 46 - QD2 LEU 345 far 0 81 0 - 7.5-22.2 QG ARG 48 - QD2 LEU 345 far 0 99 0 - 9.3-20.1 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 9.5-16.4 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 22 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.1-3.2 3.1=77, 1.8/1942=60, 1941/2.1=43, 2.9/764=37...(12) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 QB ARG 48 - QD2 LEU 45 poor 13 65 20 - 2.4-5.7 HG3 PRO 109 - QD2 LEU 89 far 0 97 0 - 3.7-7.7 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 4.1-11.8 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 4.7-7.8 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 5.5-15.2 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.0-8.4 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 6.3-12.6 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 6.4-8.5 HB2 LEU 86 - QD2 LEU 389 far 0 95 0 - 6.7-16.3 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 7.5-11.5 HG2 ARG 70 - QD2 LEU 345 far 0 97 0 - 7.5-23.5 HG3 PRO 109 - QD2 LEU 389 far 0 97 0 - 8.1-17.7 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 8.2-11.5 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.6-17.4 QD LYS 80 - QD2 LEU 89 far 0 90 0 - 9.2-14.5 QD LYS 80 - QD2 LEU 389 far 0 90 0 - 9.2-16.9 HG2 ARG 70 - QD2 LEU 45 far 0 97 0 - 9.4-15.0 QB ARG 48 - QD2 LEU 345 far 0 65 0 - 9.7-21.4 QE MET 83 - QD2 LEU 89 far 0 83 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 9.6-12.8 QD1 LEU 65 - HB3 LEU 45 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.1-2.6 3.1=100 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 = 0.78: HA ALA 42 + QD1 LEU 45 OK 78 83 100 94 1.7-3.3 1581=78, 1583/3.1=44, 2.9/1951=16, 680/1950=14...(9) HA GLU 90 - QD1 LEU 89 poor 17 61 40 70 2.3-5.4 ~1145=23, 6.0=17, ~3186=17, ~1144=16...(7) HA ALA 43 - QD1 LEU 45 far 7 99 8 - 3.3-6.7 HA GLU 90 - QD1 LEU 389 far 0 61 0 - 5.0-17.6 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 5.8-8.9 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 6.0-21.5 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 7.2-11.2 HA ALA 43 - QD1 LEU 345 far 0 99 0 - 8.7-22.9 HA GLU 90 - QD1 LEU 45 far 0 100 0 - 10.0-18.0 Violated in 1 structures by 0.03 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.18 A increased from 3.71 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.6-4.3 685/3.0=76, 688/2.1=70, 687/3.0=69, 4.8=67...(14) H LEU 45 - QG ARG 74 far 0 60 0 - 8.2-13.0 H LEU 45 - QG ARG 374 far 0 60 0 - 9.0-21.2 H GLN 64 - QG ARG 74 far 0 43 0 - 10.0-15.6 Violated in 1 structures by 0.02 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.27 A increased from 4.02 A): 1 out of 7 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-4.2 688=95, 685/3.1=76, 1949/2.1=73, 687/3.1=69...(17) H LEU 93 - QD1 LEU 89 far 6 45 13 - 4.4-7.9 H GLN 64 - QD1 LEU 389 far 0 52 0 - 6.7-16.5 H LEU 93 - QD1 LEU 389 far 0 45 0 - 7.1-15.4 H LEU 62 - QD1 LEU 389 far 0 60 0 - 7.3-14.0 H LEU 62 - QD1 LEU 89 far 0 60 0 - 8.4-11.5 H GLN 64 - QD1 LEU 89 far 0 52 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.20 A increased from 4.63 A): 2 out of 8 assignments used, quality = 0.98: H ALA 42 + QD1 LEU 45 OK 96 98 100 98 3.0-5.4 2.9/1581=92, ~1583=50, 579/6.8=35, ~36=14 H ALA 43 + QD1 LEU 45 OK 58 68 90 95 3.6-5.8 3.6/1581=85, 121/6.8=28, 8.0/1950=27, 1654/7.7=20...(6) H GLU 85 - QD1 LEU 89 poor 12 54 23 - 4.9-8.0 HE21 GLN 71 - QD1 LEU 345 far 6 81 8 - 4.9-22.8 H GLU 85 - QD1 LEU 389 far 0 54 0 - 6.3-16.3 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 8.4-12.1 H VAL 119 - QD1 LEU 389 far 0 45 0 - 8.6-17.8 H VAL 119 - QD1 LEU 89 far 0 45 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.73 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.97: H ARG 46 + QD1 LEU 45 OK 97 100 98 100 1.7-4.9 669=100, 671/2.1=83, 667/3.1=69, 1872/3.1=69...(16) H LEU 87 - QD1 LEU 89 far 3 41 8 - 4.4-7.1 H LEU 87 - QD1 LEU 389 far 0 41 0 - 7.7-14.9 Violated in 3 structures by 0.06 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.32 A increased from 3.84 A): 2 out of 8 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-4.2 4.4=98, 3.0/764=78, 685/3.1=77, 1949/2.1=75...(15) H LEU 93 + QD2 LEU 89 OK 38 81 68 69 3.0-5.4 4.6/3200=41, 444/3185=31, 1863/8.6=8, 4.7/3233=6...(6) H GLN 64 - QD2 LEU 389 far 4 90 5 - 4.1-15.0 H LEU 93 - QD2 LEU 389 far 0 81 0 - 5.6-13.1 H LEU 62 - QD2 LEU 389 far 0 98 0 - 5.8-12.3 H LEU 62 - QD2 LEU 89 far 0 98 0 - 6.1-9.2 H GLN 64 - QD2 LEU 345 far 0 93 0 - 8.4-22.5 H GLN 64 - QD2 LEU 89 far 0 90 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.15 A increased from 4.85 A): 1 out of 5 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 3.8-5.2 748=98, 1958/764=74, 745/6.4=37, 132/7.8=28...(7) H ASP 120 - QD2 LEU 389 far 0 83 0 - 8.1-15.5 H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.5-11.3 H ARG 74 - QD2 LEU 345 far 0 76 0 - 8.8-20.5 H ARG 48 - QD2 LEU 89 far 0 98 0 - 9.5-14.0 Violated in 1 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 1.8-4.6 3.6/764=74, 5.1=73, 669/2.1=73, 667/3.1=65...(16) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.4-7.5 H LEU 87 - QD2 LEU 389 far 0 62 0 - 7.7-13.3 H ARG 46 - QD2 LEU 345 far 0 100 0 - 9.7-24.1 Violated in 2 structures by 0.01 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.2-3.6 3.6=100 H LEU 87 - HA LEU 362 far 0 78 0 - 7.7-15.0 H LEU 87 - HA LEU 62 far 0 78 0 - 8.4-11.2 H LEU 87 - HA LEU 45 far 0 97 0 - 9.8-14.9 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 8 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 33 72 50 91 3.4-5.7 180/3.6=51, 911/5.0=31, 6.8=16, 201/203=15...(17) H LEU 93 - HA LEU 362 far 2 64 3 - 3.8-13.9 H LEU 93 - HA LEU 62 far 0 64 0 - 5.2-7.6 H GLN 64 - HA LEU 362 far 0 72 0 - 5.7-12.5 H LEU 62 - HA LEU 362 far 0 82 0 - 6.0-10.2 H GLN 64 - HA LEU 345 far 0 93 0 - 7.5-24.4 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.96: H ARG 48 + HA LEU 45 OK 96 100 100 96 3.1-4.1 138/759=59, 1954/764=48, 132/673=44, 745/5.3=34...(7) H ARG 48 - HA LEU 62 far 0 82 0 - 9.6-12.0 H ARG 48 - HA LEU 362 far 0 82 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.7-3.6 664/2.1=93, 4.2=91, 661/2.1=75, 397/4.3=52...(16) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 2.0-3.8 661=90, 664/2.2=89, 1961/2.1=83, 2.9/1170=78...(17) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.50 A increased from 4.24 A): 1 out of 8 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.0-4.3 235/2.5=94, 3562/2.5=76, 3.0/3552=73, 3568/3.3=67...(20) H ILE 100 - QD ARG 103 far 7 95 8 - 3.8-7.5 H TRP 72 - QD ARG 46 far 0 73 0 - 6.8-10.4 QE PHE 47 - QD ARG 46 far 0 100 0 - 7.1-9.2 H GLU 67 - QD ARG 46 far 0 87 0 - 8.3-12.7 H GLU 67 - QD ARG 346 far 0 87 0 - 9.2-21.6 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.2-12.3 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 2 60 3 - 3.6-6.9 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.7-9.6 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 8.6-13.6 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 4 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 9.1-12.7 HB3 GLU 81 - QG ARG 346 far 0 100 0 - 9.5-26.4 HB2 ARG 74 - QG ARG 46 far 0 93 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 14 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.1 2.2=100 HB3 ARG 103 + QD ARG 103 OK 71 80 100 89 2.0-3.3 3.3=56, 3.0/3552=28, ~448=25, 4.0/1963=17...(11) HB3 GLU 125 - QD ARG 103 far 15 97 15 - 1.9-10.1 HG LEU 122 - QD ARG 103 far 5 97 5 - 2.7-6.4 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 4.6-8.5 HG LEU 118 - QD ARG 103 far 0 97 0 - 4.9-10.1 HB3 GLU 125 - QD ARG 403 far 0 97 0 - 8.5-22.4 HG LEU 122 - QD ARG 403 far 0 97 0 - 8.8-19.5 HB2 ARG 74 - QD ARG 46 far 0 93 0 - 9.0-14.4 HG LEU 118 - QD ARG 403 far 0 97 0 - 9.3-20.8 HB3 GLN 101 - QD ARG 403 far 0 87 0 - 9.3-21.9 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.8-12.9 HB3 GLU 81 - QD ARG 346 far 0 100 0 - 9.8-25.9 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 9.9-13.5 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 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.8 2.4=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 6.6-8.7 QD PHE 47 - HB3 PHE 347 far 0 100 0 - 7.9-15.9 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 8.6-12.9 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.4 4.1=100 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 6.3-17.2 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 7.5-11.1 HE21 GLN 64 - HB3 PHE 347 far 0 99 0 - 8.3-22.0 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.7-3.6 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 7.2-11.5 HE21 GLN 64 - HB2 PHE 347 far 0 99 0 - 7.4-20.3 H PHE 47 - HB2 PHE 347 far 0 99 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.5 2.4=100 QD PHE 47 - HB2 PHE 347 far 0 100 0 - 7.1-14.7 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.5-3.6 3.7=100 QD PHE 47 - HA PHE 347 far 0 100 0 - 8.5-16.0 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 6 assignments used, quality = 0.00: QB ALA 63 + HA PHE 347 far 17 95 18 - 2.8-18.6 QG ARG 66 + HA PHE 347 far 2 60 3 - 4.6-18.3 QG ARG 66 + HA PHE 47 far 0 60 0 - 7.3-10.1 QB ALA 63 + HA PHE 47 far 0 95 0 - 8.2-10.8 QG ARG 74 + HA PHE 47 far 0 73 0 - 9.8-13.6 Violated in 15 structures by 1.26 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.7-3.3 2486=99, 2.1/2487=57, 2511/3.7=51, 2512/3.0=43...(10) QD1 LEU 68 - HA PHE 347 far 0 100 0 - 6.5-15.1 Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 2 97 3 - 5.2-10.8 QB TYR 52 + HB2 PHE 47 far 0 97 0 - 9.3-12.9 Violated in 20 structures by 2.65 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.9 2.2=100 HG LEU 86 - QD ARG 48 far 0 85 0 - 5.6-15.3 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 5.7-16.7 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 5.8-11.9 HG LEU 87 - QD ARG 48 far 0 78 0 - 6.5-11.8 QB ARG 48 - QD ARG 348 far 0 100 0 - 7.9-19.9 HG LEU 87 - QD ARG 348 far 0 78 0 - 9.5-14.5 QE MET 83 - QD ARG 48 far 0 95 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 11 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.0 2.1=100 HG LEU 45 - QD ARG 48 far 11 90 13 - 2.8-8.7 QG ARG 46 - QD ARG 48 far 0 90 0 - 4.9-8.8 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.2-9.5 QB ALA 43 - QD ARG 48 far 0 78 0 - 5.6-9.8 QG ARG 46 - QD ARG 348 far 0 90 0 - 6.1-20.6 QB ALA 95 - QD ARG 348 far 0 85 0 - 6.3-14.5 QB ALA 43 - QD ARG 348 far 0 78 0 - 6.6-17.1 QG ARG 48 - QD ARG 348 far 0 95 0 - 8.0-19.3 HG LEU 45 - QD ARG 348 far 0 90 0 - 9.1-23.8 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.0 2.1=100 QD ARG 48 - QG ARG 348 far 0 99 0 - 8.0-19.3 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.9 2.2=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 7.9-19.9 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 5.44 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.92: QD PHE 47 + QD ARG 48 OK 92 97 95 100 1.9-5.5 1987/2.1=77, 2.2/1982=71, 4.3/744=65, 1998/1185=58...(9) QD PHE 47 - QD ARG 348 far 14 97 15 - 4.8-15.9 HE21 GLN 105 - QD ARG 48 far 0 73 0 - 6.4-21.6 Violated in 1 structures by 0.00 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 5.50 A increased from 4.79 A): 1 out of 6 assignments used, quality = 0.82: QE PHE 47 + QD ARG 48 OK 82 87 95 100 2.1-5.9 2.2/1981=79, 1345/2.5=77, 1988/2.1=74, ~1346=62...(8) HZ2 TRP 72 - QD ARG 48 far 10 78 13 - 5.2-10.8 H GLU 67 - QD ARG 348 lone 6 100 30 19 3.4-19.9 111/4.4=6, 1345/2.5=6, 1988/2.1=5, 1994/2.4=4 HH2 TRP 72 - QD ARG 48 lone 0 97 28 1 4.1-10.3 QE PHE 47 - QD ARG 348 far 0 87 0 - 6.2-15.8 H GLU 67 - QD ARG 48 far 0 100 0 - 9.4-13.2 Violated in 2 structures by 0.03 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 1.7-4.9 5.2=100 H ARG 48 - QD ARG 348 far 0 99 0 - 6.7-20.8 H ARG 74 - QD ARG 48 far 0 68 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 1 assignment used, quality = 0.00: H GLU 60 + QD ARG 348 far 0 57 0 - 8.3-21.4 Violated in 20 structures by 7.54 A. Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 HE ARG 48 - QD ARG 348 far 0 99 0 - 10.0-21.8 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 47 + QG ARG 48 OK 97 100 98 100 1.8-5.0 1981/2.1=70, 4.3/747=70, 2.2/1988=68, 1998/3.4=58...(10) QD PHE 47 - QG ARG 348 far 2 100 3 - 5.5-14.8 HE21 GLN 105 - QG ARG 48 far 0 93 0 - 6.6-21.4 Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 7 assignments used, quality = 0.85: QE PHE 47 + QG ARG 48 OK 85 87 98 100 2.0-5.6 2.2/1987=82, 1982/2.1=73, 1345/2.9=73, ~1981=58...(10) HH2 TRP 72 - QG ARG 48 far 17 97 18 - 4.7-10.7 H GLU 67 - QG ARG 348 poor 5 100 25 21 2.6-20.7 111/3.3=7, 1982/2.1=5, 1345/3.2=5, 1994/2.1=4 HZ2 TRP 72 - QG ARG 48 far 2 78 3 - 5.6-11.3 QE PHE 47 - QG ARG 348 far 0 87 0 - 6.9-14.4 H GLU 67 - QG ARG 48 far 0 100 0 - 8.5-12.8 HZ2 TRP 72 - QG ARG 348 far 0 78 0 - 9.9-18.1 Violated in 1 structures by 0.01 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QG ARG 48 OK 99 100 100 99 1.7-4.0 4.4=99 H ARG 48 - QG ARG 348 far 0 100 0 - 7.9-19.6 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 2.9=100 HE ARG 48 - QG ARG 348 far 0 99 0 - 9.4-20.3 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.6 3.3=100 H ARG 48 - QB ARG 348 far 0 100 0 - 8.5-21.3 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.6-3.5 4.0=100 H CYS 49 - QB ARG 348 far 0 100 0 - 8.4-21.4 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 7 assignments used, quality = 0.97: QE PHE 47 + QB ARG 48 OK 97 100 98 99 2.4-4.5 ~1987=58, ~1981=55, ~1998=52, 1988/2.1=50...(7) H GLU 67 - QB ARG 348 lone 6 83 48 16 1.9-19.5 111/2.5=6, 1982/2.4=4, 1988/2.1=3, 1345/4.2=3 HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 6.5-9.2 QE PHE 47 - QB ARG 348 far 0 100 0 - 6.7-15.2 H TRP 72 - QB ARG 48 far 0 78 0 - 8.3-11.5 H TRP 72 - QB ARG 348 far 0 78 0 - 9.1-19.2 H GLU 67 - QB ARG 48 far 0 83 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.73: HE22 GLN 91 + HA ARG 48 OK 73 97 85 88 2.1-6.3 1.7/1996=86, 1162/3.4=14 HE22 GLN 91 - HA ARG 348 far 0 97 0 - 8.0-17.1 Violated in 3 structures by 0.08 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 5.29 A increased from 4.98 A): 1 out of 4 assignments used, quality = 0.82: HE21 GLN 91 + HA ARG 48 OK 82 87 98 97 2.5-5.4 414=84, 1.7/1995=78, ~1162=10, 416/5.3=9 HE21 GLN 91 - HA ARG 348 far 0 87 0 - 7.1-17.8 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 7.8-16.5 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 9.1-21.0 Violated in 1 structures by 0.01 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.1-3.8 141/3.6=90, 770=90, 777/3.4=51, 773/6.0=47...(8) QD PHE 92 - HA ARG 48 far 0 89 0 - 7.5-11.4 QD PHE 92 - HA ARG 348 far 0 89 0 - 8.3-14.3 H PHE 50 - HA ARG 348 far 0 99 0 - 8.8-20.4 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 99 1.9-4.1 6.0=74, 1987/3.4=64, 1981/1185=59, ~1994=51...(6) QD PHE 47 - HA ARG 348 far 2 97 3 - 6.0-16.1 HE21 GLN 105 - HA ARG 48 far 0 73 0 - 9.5-21.9 Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.1-3.6 3.6=100 H CYS 49 - HA ARG 348 far 0 100 0 - 10.0-21.7 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 3 assignments used, quality = 0.00: H LEU 68 - HA ARG 348 lone 2 100 30 5 4.1-19.2 963/111=4 H LEU 68 - HA ARG 48 far 0 100 0 - 7.6-9.8 H LEU 89 - HA ARG 48 far 0 100 0 - 8.0-12.2 Violated in 17 structures by 1.21 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.42 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 2.4-5.3 2003/1.8=92, 757/760=74, 6.3/3185=8 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 6.7-14.3 HA PHE 92 - HB2 CYS 49 far 0 100 0 - 9.4-14.0 Violated in 1 structures by 0.00 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.81: HA ARG 46 + HB3 CYS 49 OK 81 92 100 89 2.3-5.2 2002/1.8=67, 757/761=65 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 6.9-14.1 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 9.6-13.8 Violated in 2 structures by 0.02 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.3-4.4 4.4=100 HE22 GLN 64 - HB3 CYS 349 far 17 95 18 - 5.3-26.2 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 8.1-15.1 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 2.2-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 3 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.7-4.4 4.4=100 HE22 GLN 64 - HB2 CYS 349 far 14 95 15 - 5.3-26.8 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.1-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 1 out of 9 assignments used, quality = 0.50: QB ALA 95 + HB3 PHE 50 OK 50 99 50 100 3.0-7.4 278/2.5=98, 1714/1.8=81, 1711/2370=65, 1723/4.4=46...(14) QG ARG 66 - HB3 PHE 350 far 3 65 5 - 3.4-17.5 QG ARG 48 - HB3 PHE 50 far 0 100 0 - 5.5-6.7 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 5.7-9.4 QG ARG 48 - HB3 PHE 350 far 0 100 0 - 5.8-17.1 QB ALA 95 - HB3 PHE 350 far 0 99 0 - 6.4-11.6 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 7.1-10.9 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 9.1-11.3 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.4-11.8 Violated in 5 structures by 0.38 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 5.02 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 68 + HB3 PHE 50 OK 92 100 93 100 3.1-5.6 279/2.5=98, 2498=94, 2013/1.8=83, 778/775=55 QD1 LEU 68 - HB3 PHE 350 far 0 100 0 - 5.6-14.7 Violated in 1 structures by 0.03 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.50 A increased from 5.30 A): 1 out of 8 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.5-5.6 2.1/2370=100, 284/2.5=84, ~281=81, ~283=78...(10) QD1 LEU 65 - HB3 PHE 350 far 10 96 10 - 4.6-10.6 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 7.7-11.1 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.9-9.5 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.7-12.3 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 8.7-16.0 QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 8.7-12.3 QD2 LEU 45 - HB3 PHE 350 far 0 96 0 - 8.8-20.2 Violated in 4 structures by 0.02 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.8-3.8 2370=100, 281/2.5=87, 2014/1.8=76, ~283=53...(12) QD2 LEU 65 - HB3 PHE 350 far 0 100 0 - 5.1-10.8 HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 1 out of 9 assignments used, quality = 0.60: QB ALA 95 + HB2 PHE 50 OK 60 100 60 100 3.9-6.7 278/2.5=97, 1714=97, 2008/1.8=83, 1711/2014=63...(14) QG ARG 66 - HB2 PHE 350 far 8 78 10 - 4.2-17.9 QG ARG 48 - HB2 PHE 350 far 7 100 8 - 4.6-17.0 QG ARG 48 - HB2 PHE 50 far 2 100 3 - 5.5-7.7 QB ALA 95 - HB2 PHE 350 far 0 100 0 - 6.0-10.9 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 7.3-10.7 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 9.0-11.0 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.5-12.3 HG LEU 45 - HB2 PHE 350 far 0 100 0 - 9.6-23.4 Violated in 13 structures by 0.29 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.88 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 68 + HB2 PHE 50 OK 97 100 98 100 2.1-4.9 279/2.5=97, 2009/1.8=77, 778/772=53, 2484=39 QD1 LEU 68 - HB2 PHE 350 far 0 100 0 - 6.1-14.2 Violated in 1 structures by 0.00 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 1.7-4.3 2370/1.8=89, 281/2.5=88, 2359=68, ~283=54...(13) QD2 LEU 65 - HB2 PHE 350 far 0 100 0 - 5.2-10.8 HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 9 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-2.8 775=99, 772/1.8=86, 779/2370=30, ~81=29...(10) HE22 GLN 64 - HB3 PHE 350 far 6 63 10 - 1.9-20.6 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.7-9.6 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 6.8-12.4 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 7.0-10.2 HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 7.7-20.4 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 8.6-16.8 H PHE 50 - HB3 PHE 350 far 0 100 0 - 9.0-19.2 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 7 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.5-4.5 4.6=100 H ALA 63 - HB3 PHE 350 lone 3 99 25 13 2.1-17.8 75/2.5=4, 76/4.4=3, 2406/2370=3, 2024/1.8=3 H ALA 63 - HB3 PHE 50 far 0 99 0 - 6.4-9.7 H HIS 51 - HB3 PHE 350 far 0 100 0 - 8.8-19.4 H THR 56 - HB3 PHE 350 far 0 100 0 - 9.1-20.7 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.4-11.9 H GLU 90 - HB3 PHE 350 far 0 65 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.5 2.5=100 QD PHE 50 - HB3 PHE 350 far 0 100 0 - 6.2-14.8 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 6.8-8.1 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 6.8-14.0 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.0-11.4 HD2 HIS 51 - HB3 PHE 350 far 0 89 0 - 9.6-20.8 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 2 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.4 4.4=100 QE PHE 50 - HB3 PHE 350 far 2 99 3 - 5.2-13.8 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 9 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.1 772=100, 775/1.8=84, 4.5/781=32, ~81=29...(11) HE22 GLN 64 - HB2 PHE 350 far 8 63 13 - 2.8-20.4 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 5.9-13.2 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 6.0-11.0 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.4-9.8 H PHE 50 - HB2 PHE 350 far 0 100 0 - 7.9-18.6 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 8.1-17.6 HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 8.5-20.7 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.7 2.5=100 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 5.8-14.6 QD PHE 50 - HB2 PHE 350 far 0 100 0 - 6.9-13.6 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 7.0-8.2 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 7.9-11.7 HD2 HIS 51 - HB2 PHE 350 far 0 89 0 - 9.9-19.6 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB2 PHE 350 far 2 100 3 - 5.2-12.5 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.4-4.2 4.6=100 H ALA 63 - HB2 PHE 350 lone 3 93 30 11 2.3-18.5 75/2.5=4, 2018/1.8=3, 76/4.4=2, 2406/2359=1 H ALA 63 - HB2 PHE 50 far 0 93 0 - 6.0-9.9 H HIS 51 - HB2 PHE 350 far 0 97 0 - 9.6-18.5 H THR 56 - HB2 PHE 350 far 0 100 0 - 9.7-21.2 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.87: H CYS 49 + HB3 PHE 50 OK 87 87 100 100 3.9-5.5 141/775=85, 2026/1.8=80, 756/3.0=65, 7.2=42...(7) H CYS 49 - HB3 PHE 350 far 0 87 0 - 9.0-20.7 Violated in 1 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.96: H CYS 49 + HB2 PHE 50 OK 96 96 100 100 4.3-5.3 141/772=93, 2025/1.8=81, 756/3.0=71, 7.2=43...(9) H CYS 49 - HB2 PHE 350 far 0 96 0 - 7.9-20.2 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 9 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 350 far 6 63 10 - 3.4-22.0 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 6.4-10.7 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.2-10.7 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 8.5-21.7 QD PHE 92 - HA PHE 350 far 0 85 0 - 8.6-14.2 H PHE 50 - HA PHE 350 far 0 100 0 - 8.7-20.9 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.1-12.3 HE22 GLN 107 - HA GLU 399 far 0 86 0 - 9.5-21.7 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 1.9-3.1 3.7=100 HD2 HIS 51 - HA PHE 50 far 0 89 0 - 5.1-6.5 QD PHE 50 - HA PHE 350 far 0 100 0 - 7.9-16.2 QE PHE 92 - HA PHE 350 far 0 60 0 - 8.1-15.4 QE PHE 92 - HA PHE 50 far 0 60 0 - 9.1-12.2 HD2 HIS 51 - HA PHE 350 far 0 89 0 - 9.7-21.9 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.4 796=100, 75/81=37, 781/3.0=35, 782/2041=26...(8) H ALA 63 - HA PHE 350 far 0 99 0 - 4.9-20.1 H ALA 63 - HA PHE 50 far 0 99 0 - 7.5-10.8 H THR 56 - HA PHE 350 far 0 100 0 - 9.0-21.7 H HIS 51 - HA PHE 350 far 0 100 0 - 9.8-20.8 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 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 7 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 103 - HA GLU 99 far 2 98 3 - 4.2-5.9 QE PHE 47 - HA PHE 50 far 0 85 0 - 6.3-8.6 H GLU 67 - HA PHE 50 far 0 61 0 - 8.9-11.6 H GLU 67 - HA PHE 350 far 0 61 0 - 9.0-20.5 QE PHE 47 - HA PHE 350 far 0 85 0 - 9.3-15.6 H ILE 100 - HA GLU 399 far 0 100 0 - 9.6-19.6 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.04 A increased from 4.48 A): 1 out of 4 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 4.4-5.1 454/3.6=82, 453/3.0=65, 4.4/2034=56, 474/5.3=52...(15) H GLY 127 - HA GLU 99 far 10 98 10 - 3.7-15.2 H GLN 59 - HA PHE 350 far 0 81 0 - 8.1-20.1 H ALA 116 - HA GLU 399 far 0 71 0 - 9.7-21.2 Violated in 1 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 5.15 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.73: H ALA 102 + HA GLU 99 OK 73 79 98 94 4.4-5.0 3437/5.4=48, 467/6.5=43, 3533/8.0=26, 1214/8.0=26...(10) H LEU 62 - HA PHE 50 far 0 65 0 - 6.4-10.9 H LEU 62 - HA PHE 350 far 0 65 0 - 6.5-18.1 H ALA 102 - HA GLU 399 far 0 79 0 - 9.6-23.1 H GLY 106 - HA GLU 99 far 0 52 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.83 A increased from 4.54 A): 1 out of 10 assignments used, quality = 1.00: QG2 ILE 100 + HA GLU 99 OK 100 100 100 100 4.2-4.9 1674/3.6=74, 1613/3.4=73, 1612/2.5=57, 422/5.3=56...(21) QD1 ILE 100 - HA GLU 99 far 12 71 18 - 3.9-7.0 QG2 ILE 100 - HA GLU 399 far 0 100 0 - 6.2-14.4 QD1 ILE 100 - HA GLU 399 far 0 71 0 - 6.6-13.6 QD2 LEU 118 - HA GLU 399 far 0 97 0 - 6.6-19.0 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.3-10.5 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 7.4-10.7 QD1 LEU 118 - HA GLU 399 far 0 65 0 - 7.7-18.0 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 8.6-14.9 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 8.7-11.7 Violated in 1 structures by 0.01 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.81: QD2 LEU 65 + HA PHE 50 OK 81 85 95 100 3.3-5.6 2370/3.0=93, 281/81=92, 2014/3.0=87, 779/3.0=77...(8) QD2 LEU 65 - HA PHE 350 far 0 85 0 - 7.5-12.3 Violated in 3 structures by 0.01 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HA PHE 50 far 0 65 0 - 6.3-12.5 QD1 LEU 62 + HA PHE 350 far 0 65 0 - 6.5-15.2 Violated in 20 structures by 4.02 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 HIS 51 - HB3 HIS 351 far 0 100 0 - 7.2-22.2 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 5.23 A increased from 4.65 A): 1 out of 5 assignments used, quality = 0.97: HA PHE 50 + HB3 HIS 51 OK 97 97 100 100 4.7-5.2 2041/1.8=93, 796/2055=83, 6.2=61, 81/6.4=47...(7) HA GLN 64 - HB3 HIS 351 far 2 97 3 - 4.8-22.7 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 6.7-15.7 HA PHE 50 - HB3 HIS 351 far 0 97 0 - 7.6-21.3 HA ALA 102 - HB3 HIS 51 far 0 100 0 - 8.3-20.3 Violated in 1 structures by 0.00 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 HA HIS 51 - HB3 HIS 351 far 0 100 0 - 8.4-19.6 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 3 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 - 5.7-8.0 HB3 HIS 51 - HB2 HIS 351 far 0 100 0 - 7.2-22.2 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.95: HA PHE 50 + HB2 HIS 51 OK 95 97 100 98 3.9-4.2 796/782=77, 2038/1.8=64, 6.2=42, 81/6.4=35...(7) HA GLN 64 - HB2 HIS 351 far 0 97 0 - 5.8-22.7 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 7.8-17.0 HA PHE 50 - HB2 HIS 351 far 0 97 0 - 8.8-22.2 HA ALA 102 - HB2 HIS 51 far 0 100 0 - 9.6-21.0 HA GLN 64 - HB2 HIS 51 far 0 97 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 7 assignments used, quality = 0.00: HB2 GLN 64 + HB3 HIS 351 far 2 100 3 - 4.6-20.6 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 7.0-9.6 HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 7.6-12.9 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 8.5-11.7 QG GLU 54 + HB3 HIS 351 far 0 93 0 - 8.5-18.3 HB VAL 119 + HB3 HIS 51 far 0 99 0 - 9.0-16.7 HG2 PRO 58 + HB3 HIS 351 far 0 89 0 - 9.3-18.9 Violated in 20 structures by 2.60 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 7 assignments used, quality = 0.24: HB2 GLU 60 + HB3 HIS 351 OK 24 73 35 95 3.3-21.1 1.8/2044=77, ~2049=55, 2253/4.6=36, 2048/1.8=13 QG GLU 53 - HB3 HIS 351 far 7 100 8 - 2.1-18.3 HB3 GLN 64 - HB3 HIS 351 far 2 98 3 - 4.3-22.3 QG GLU 53 - HB3 HIS 51 far 0 100 0 - 5.2-6.3 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 8.2-13.0 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 9.4-12.9 QB GLU 67 - HB3 HIS 351 far 0 63 0 - 9.8-22.2 Violated in 12 structures by 3.58 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 1 out of 7 assignments used, quality = 0.35: HB3 GLU 60 + HB3 HIS 351 OK 35 81 45 97 1.6-22.7 1.8/2043=80, 2049/1.8=75, 794/4.6=20, ~2048=14 HG3 GLN 101 - HB3 HIS 51 far 0 65 0 - 5.5-15.6 HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 5.7-11.5 QB GLU 54 - HB3 HIS 351 far 0 99 0 - 8.5-18.3 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 8.7-10.9 HG LEU 93 - HB3 HIS 51 far 0 60 0 - 9.1-16.3 QB GLU 99 - HB3 HIS 51 far 0 83 0 - 9.4-15.4 Violated in 5 structures by 3.80 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 96 + HB3 HIS 51 far 4 81 5 - 5.7-12.8 HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 8.0-11.4 QB ARG 66 + HB3 HIS 351 far 0 99 0 - 8.4-19.9 HG2 GLN 91 + HB3 HIS 351 far 0 92 0 - 8.6-18.6 Violated in 20 structures by 2.27 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 5.50 A increased from 4.87 A): 1 out of 4 assignments used, quality = 0.83: QB ALA 95 + HB3 HIS 51 OK 83 97 85 100 4.9-5.7 1718/3.0=85, 1727/4.3=78, 2051/1.8=66, 787/2055=57...(14) QB ALA 95 - HB3 HIS 351 far 2 97 3 - 5.0-13.1 QG ARG 48 - HB3 HIS 51 far 0 100 0 - 6.7-10.0 QG ARG 48 - HB3 HIS 351 far 0 100 0 - 9.8-20.7 Violated in 6 structures by 0.04 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 6 assignments used, quality = 0.00: HB2 GLN 64 + HB2 HIS 351 far 0 100 0 - 5.7-20.5 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 7.6-9.5 HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 7.7-11.0 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 8.8-13.8 QG GLU 54 + HB2 HIS 351 far 0 93 0 - 9.9-19.2 HG2 PRO 58 + HB2 HIS 351 far 0 89 0 - 9.9-19.4 Violated in 20 structures by 2.96 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 5.50 A increased from 4.56 A): 2 out of 7 assignments used, quality = 0.89: QG GLU 53 + HB2 HIS 51 OK 82 83 100 100 4.2-5.8 2086=83, 2089/4.0=64, 2084/6.0=43, 2092/5.3=42...(10) HB2 GLU 60 + HB2 HIS 351 OK 35 99 35 100 3.4-21.2 1.8/2049=94, ~2044=78, 2043/1.8=74, 2253/4.6=68...(6) QB GLN 59 - HB2 HIS 351 far 8 76 10 - 4.7-19.8 QG GLU 53 - HB2 HIS 351 far 4 83 5 - 3.4-19.5 HB3 GLN 64 - HB2 HIS 351 far 2 99 3 - 5.8-22.2 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 7.3-12.2 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 1 out of 7 assignments used, quality = 0.33: HB3 GLU 60 + HB2 HIS 351 OK 33 81 43 96 2.6-22.9 2044/1.8=83, ~2043=64, 794/4.6=22, 1.8/2048=18 HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 6.5-12.7 HG3 GLN 101 - HB2 HIS 51 far 0 65 0 - 7.2-16.4 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 9.2-10.7 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 9.5-12.5 HB3 GLU 60 - HB2 HIS 51 far 0 81 0 - 9.7-12.4 QB GLU 54 - HB2 HIS 351 far 0 99 0 - 9.9-18.9 Violated in 6 structures by 3.79 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLU 53 + HB2 HIS 351 far 2 95 3 - 5.5-21.9 HB3 GLU 53 + HB2 HIS 51 far 0 95 0 - 6.8-8.7 HB2 LEU 62 + HB2 HIS 351 far 0 71 0 - 7.6-20.1 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 8.2-10.0 Violated in 20 structures by 2.14 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.50 A increased from 5.20 A): 1 out of 6 assignments used, quality = 0.65: QB ALA 95 + HB2 HIS 51 OK 65 99 65 100 5.0-6.7 1718/3.0=87, 792/4.3=80, 2046/1.8=66, 787/782=63...(14) QB ALA 95 - HB2 HIS 351 far 0 99 0 - 6.3-13.5 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 7.2-10.0 QG ARG 66 - HB2 HIS 351 far 0 92 0 - 7.2-21.3 QG ARG 48 - HB2 HIS 351 far 0 96 0 - 8.6-21.0 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 9.5-15.0 Violated in 17 structures by 0.31 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.5-4.0 4.0=100 QD PHE 50 - HB3 HIS 51 poor 19 95 20 - 3.2-5.7 HD2 HIS 51 - HB3 HIS 351 far 3 100 3 - 4.9-21.1 QD PHE 50 - HB3 HIS 351 far 0 95 0 - 5.7-16.3 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 6.0-14.8 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 7.0-12.1 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.0-3.8 4.3=100 H TYR 52 - HB3 HIS 351 far 0 100 0 - 7.4-18.5 Violated in 0 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.3-3.9 4.0=94, 782/1.8=82, 320/4.0=40, 796/2038=36...(9) H ALA 63 - HB3 HIS 351 far 2 100 3 - 3.8-20.9 H THR 56 - HB3 HIS 351 far 2 90 3 - 4.1-21.3 H HIS 51 - HB3 HIS 351 far 0 99 0 - 6.5-20.6 H THR 56 - HB3 HIS 51 far 0 90 0 - 9.7-11.1 H ALA 63 - HB3 HIS 51 far 0 100 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-3.1 4.0=100 QD PHE 50 + HB2 HIS 51 OK 58 95 65 94 3.7-5.3 75/782=55, 81/2041=52, 278/2051=38, 6.4=33...(6) HD2 HIS 51 - HB2 HIS 351 far 0 100 0 - 6.6-22.3 QD PHE 50 - HB2 HIS 351 far 0 95 0 - 7.0-17.0 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 7.1-15.4 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.2-3.0 782=98, 2055/1.8=74, 796/2041=44, 320/4.0=39...(9) H ALA 63 - HB2 HIS 351 far 0 100 0 - 5.3-21.0 H THR 56 - HB2 HIS 351 far 0 90 0 - 5.8-21.2 H HIS 51 - HB2 HIS 351 far 0 99 0 - 8.0-21.6 H THR 56 - HB2 HIS 51 far 0 90 0 - 9.2-10.8 H ALA 63 - HB2 HIS 51 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 4.0-4.4 4.3=100 H TYR 52 - HB2 HIS 351 far 0 99 0 - 7.8-19.5 Violated in 4 structures by 0.02 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.4-3.1 1713=72, 1727/791=70, 246/2.1=55, 1718/5.2=38...(21) QB ALA 95 + QB TYR 352 OK 47 100 48 99 1.7-7.6 4175/2.1=86, 4176/3.9=51, 4164/262=47, 5.7/4179=32...(11) QG ARG 48 - QB TYR 352 far 0 100 0 - 7.8-16.0 QG ARG 66 - QB TYR 52 far 0 76 0 - 8.4-13.8 QG ARG 48 - QB TYR 52 far 0 100 0 - 8.5-11.2 QG ARG 66 - QB TYR 352 far 0 76 0 - 8.8-16.0 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 5.21 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.3-5.6 252/2.1=94, 240/3.9=80, 1749=61, 3.7/3343=57...(15) QD2 LEU 96 - QB TYR 352 far 15 100 15 - 4.6-7.0 Violated in 3 structures by 0.03 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 2 out of 16 assignments used, quality = 0.98: HD2 PRO 97 + QB TYR 52 OK 97 99 98 100 2.2-4.8 3426/2.1=76, ~241=65, 1.8/3382=60, ~3421=57...(15) HD3 PRO 58 + QB TYR 352 OK 35 100 43 82 1.4-12.1 2161/2.1=36, 843/847=27, 2160/3.9=17, 3341/3343=11...(12) HA3 GLY 94 - QB TYR 352 poor 9 73 28 45 3.0-13.5 8.4/4179=17, 4.9/2059=16, 3.4/1114=15, 4181/1749=2...(6) HA GLU 113 - QB TYR 352 far 5 93 5 - 5.0-15.2 HA GLU 54 - QB TYR 352 far 2 85 3 - 3.5-12.2 HA GLU 54 - QB TYR 52 far 2 85 3 - 4.4-6.1 HD3 PRO 98 - QB TYR 52 far 2 76 3 - 5.3-9.5 HD3 PRO 58 - QB TYR 52 far 0 100 0 - 5.5-8.4 HD2 PRO 97 - QB TYR 352 far 0 99 0 - 5.7-11.2 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 6.0-15.8 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.2-7.8 HA GLU 113 - QB TYR 52 far 0 93 0 - 8.5-13.1 HA ARG 48 - QB TYR 352 far 0 78 0 - 8.5-15.4 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.8-10.4 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 9.3-15.6 HD3 PRO 112 - QB TYR 352 far 0 99 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 4.10 A increased from 3.45 A): 2 out of 19 assignments used, quality = 0.77: QB ALA 63 + HA GLN 64 OK 62 62 100 99 3.5-4.1 1697/3.0=73, 5.0=56, 1698/3.6=51, 2321/3.7=33...(11) QB ALA 117 + HA GLU 114 OK 39 59 90 74 1.9-3.6 1296/577=55, 1693/3874=15, 1696/5.4=15, 5.8/3882=13 HB2 LEU 96 - HA GLU 414 far 2 65 3 - 4.1-19.3 HB3 LEU 68 - HA GLN 64 far 1 50 3 - 4.5-8.9 QB ALA 63 - HA TYR 352 far 0 95 0 - 5.2-15.9 QG ARG 108 - HA GLU 414 far 0 65 0 - 5.2-25.0 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 5.7-9.6 QB ALA 63 - HA GLN 364 far 0 62 0 - 5.9-12.0 HB3 LEU 68 - HA GLN 364 far 0 50 0 - 5.9-18.9 QB ALA 117 - HA TYR 352 far 0 93 0 - 6.2-17.3 QB ALA 117 - HA GLU 414 far 0 59 0 - 6.3-16.2 QB ALA 63 - HA GLU 114 far 0 60 0 - 6.4-13.7 QB ALA 63 - HA TYR 52 far 0 95 0 - 6.5-10.0 QB ALA 63 - HA GLU 414 far 0 60 0 - 6.6-15.1 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 6.9-14.7 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 7.3-12.6 QB ALA 117 - HA TYR 52 far 0 93 0 - 8.8-14.0 QG ARG 108 - HA GLU 114 far 0 65 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.3 2.1=100 QD TYR 52 - QB TYR 352 far 2 98 3 - 3.7-8.3 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QE TYR 52 - QB TYR 352 far 17 100 18 - 3.6-7.9 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 50 + QB TYR 52 OK 96 97 100 100 2.5-4.9 2071/2.5=88, 262=84, 797/4.0=50, 1723/1713=42...(11) QE PHE 50 - QB TYR 352 far 2 97 3 - 4.4-9.9 Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.6 3.4=100 H TYR 52 - QB TYR 352 far 2 100 3 - 4.5-11.8 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.2-4.0 4.0=100 H GLU 54 + QB TYR 52 OK 32 93 35 97 3.0-6.2 718/5.3=45, 61/2.1=43, ~2184=42, 6.4=37...(12) H GLU 53 - QB TYR 352 far 2 100 3 - 2.4-13.0 H GLU 54 - QB TYR 352 far 2 93 3 - 2.7-14.0 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 5.36 A increased from 4.76 A): 1 out of 4 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.3-5.4 2.2/41=90, 5.7=85, ~62=58, ~149=58...(13) QE TYR 52 - HA TYR 352 far 0 100 0 - 6.5-10.8 QE TYR 52 - HA GLU 414 far 0 67 0 - 8.1-15.8 QE TYR 52 - HA GLU 114 far 0 67 0 - 9.4-13.2 Violated in 1 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.0-3.3 3.7=100 QD TYR 52 - HA TYR 352 far 0 92 0 - 4.9-11.3 QD TYR 52 - HA GLU 414 far 0 58 0 - 7.7-16.3 QD TYR 52 - HA GLN 64 far 0 59 0 - 9.3-12.8 QD TYR 52 - HA GLN 364 far 0 59 0 - 9.6-16.6 QD TYR 52 - HA GLU 114 far 0 58 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 5.24 A increased from 4.65 A): 3 out of 14 assignments used, quality = 1.00: QD PHE 50 + HA TYR 52 OK 97 97 100 100 4.2-5.4 2.2/2071=95, ~262=62, ~2065=53, 278/4166=45...(11) HD2 HIS 51 + HA TYR 52 OK 93 100 95 98 3.2-5.0 2089/2084=69, 67/5.3=52, 320/6.3=43, 152/2.9=37...(8) QD PHE 50 + HA GLN 64 OK 21 64 33 100 4.7-7.3 275/3.0=80, ~264=56, 276/3.0=49, 281/6.5=45...(8) QD PHE 50 - HA GLN 364 poor 19 64 30 - 4.8-15.7 QE PHE 92 - HA GLU 114 far 3 59 5 - 5.6-7.5 HD2 HIS 51 - HA TYR 352 far 2 100 3 - 4.4-18.8 QE PHE 92 - HA TYR 52 far 2 93 3 - 5.2-9.7 QE PHE 92 - HA TYR 352 far 2 93 3 - 5.4-12.2 QE PHE 92 - HA GLU 414 far 1 59 3 - 5.5-12.6 QD PHE 50 - HA TYR 352 far 0 97 0 - 7.2-14.2 HD2 HIS 51 - HA GLN 364 far 0 70 0 - 7.7-21.9 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.2-11.9 QE PHE 92 - HA GLN 364 far 0 61 0 - 9.2-14.8 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.93: QE PHE 50 + HA TYR 52 OK 93 100 98 95 2.3-4.2 262/2.5=62, 72=49, 797/2073=36, 2.2/2070=21...(10) QE PHE 50 - HA GLN 64 far 5 69 8 - 4.3-7.1 QE PHE 50 - HA TYR 352 far 0 100 0 - 5.9-13.1 QE PHE 50 - HA GLN 364 far 0 69 0 - 6.2-14.5 QE PHE 50 - HA GLU 414 far 0 67 0 - 7.9-18.2 QE PHE 50 - HA GLU 114 far 0 67 0 - 8.9-15.8 Violated in 1 structures by 0.01 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 H TYR 52 - HA TYR 352 far 0 100 0 - 4.9-15.3 H TYR 52 - HA GLN 364 far 0 69 0 - 8.0-20.3 H GLN 71 - HA GLN 64 far 0 68 0 - 8.2-10.7 H TYR 52 - HA GLN 64 far 0 69 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 2093/2084=32, 150/3.7=28, 797/2071=18...(8) H GLU 54 - HA TYR 52 far 2 93 3 - 3.3-6.3 H GLU 53 - HA TYR 352 far 0 100 0 - 5.0-16.9 H GLU 54 - HA TYR 352 far 0 93 0 - 5.6-17.8 H GLU 53 - HA GLU 414 far 0 68 0 - 8.3-21.9 H ARG 44 - HA GLN 364 far 0 41 0 - 8.5-23.3 H GLU 53 - HA GLN 64 far 0 70 0 - 9.5-12.6 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 8 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.6-4.1 1624=93, 1294/3.0=79, ~533=33, ~631=32...(11) QG2 THR 56 + HA GLU 53 OK 57 65 95 92 3.4-4.9 ~2120=32, ~2101=31, 1766/96=25, 704=23...(13) QG2 THR 56 - HA GLU 353 far 3 65 5 - 3.6-14.1 QG2 THR 56 - HA ALA 417 far 3 62 5 - 3.8-13.9 QB ALA 116 - HA ALA 417 far 0 96 0 - 5.1-9.2 QG2 THR 56 - HA ALA 117 far 0 62 0 - 6.8-12.3 QB ALA 116 - HA GLU 353 far 0 98 0 - 7.4-14.4 QB ALA 116 - HA GLU 53 far 0 98 0 - 8.1-12.7 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLU 53 - QG GLU 353 far 0 100 0 - 5.2-19.4 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 7.7-14.1 QB ARG 48 - QG GLU 353 far 0 97 0 - 9.4-19.0 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 4.53 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 55 + QG GLU 53 OK 99 99 100 100 3.4-4.6 1710=98, 1709/2.5=79, 817/814=59, 5.2/2078=45...(13) QB ALA 55 - QG GLU 353 far 2 99 3 - 4.2-16.5 QB ALA 102 - QG GLU 53 far 0 99 0 - 9.7-14.5 Violated in 1 structures by 0.02 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.98: QG2 THR 56 + QG GLU 53 OK 98 99 100 100 1.7-3.7 2081/2.5=60, 1766=56, 818/814=43, 2082/2.5=39...(16) QG2 THR 56 - QG GLU 353 far 2 99 3 - 2.9-13.6 HG3 GLN 91 - QG GLU 353 far 0 96 0 - 7.0-16.2 HB3 LEU 62 - QG GLU 353 far 0 76 0 - 8.2-17.7 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 8.9-12.9 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 8 assignments used, quality = 0.00: QG2 ILE 100 + QG GLU 53 far 0 87 0 - 6.7-9.6 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 7.4-10.5 HB3 LEU 96 + QG GLU 353 far 0 100 0 - 7.6-16.0 QD2 LEU 118 + QG GLU 353 far 0 100 0 - 8.5-17.9 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 9.0-12.8 QD1 LEU 93 + QG GLU 53 far 0 89 0 - 9.7-12.9 QD1 LEU 93 + QG GLU 353 far 0 89 0 - 9.8-17.2 QG2 ILE 100 + QG GLU 353 far 0 87 0 - 10.0-13.6 Violated in 20 structures by 1.89 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 7 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 4.2-7.2 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 4.8-16.2 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 5.0-8.4 QG GLU 53 - HB3 GLU 353 far 0 100 0 - 5.2-19.4 HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 8.6-17.7 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 99 1.9-4.1 2078/2.5=70, 2.1/2101=54, 2082/1.8=49, 818/816=42...(13) QG2 THR 56 - HB3 GLU 353 far 2 93 3 - 4.7-15.4 HG3 GLN 91 - HB3 GLU 353 far 0 87 0 - 9.1-20.7 Violated in 0 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 5.01 A increased from 4.22 A): 1 out of 8 assignments used, quality = 0.93: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 3.2-5.1 2081/1.8=95, 2078/2.5=89, 818/2096=60, ~2101=60...(16) ?HB3 LEU 73 - QB ARG 70 poor 9 71 43 31 5.0-7.4 1905/2.5=15, 998/2098=11, 1907/8.9=5, 3169/2573=4 QG2 THR 56 - HB2 GLU 353 far 5 93 5 - 4.1-15.8 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 6.8-16.6 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 8.6-14.0 HB3 LEU 62 - QB ARG 370 far 0 72 0 - 8.9-15.5 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 9.2-13.7 Violated in 1 structures by 0.01 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 13 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 370 poor 14 43 33 - 2.1-15.1 HG3 ARG 70 - QB ARG 370 far 2 72 3 - 3.8-11.3 HB3 ARG 78 - QB ARG 370 far 0 72 0 - 6.7-16.5 QB ALA 117 - HB2 GLU 353 far 0 76 0 - 6.8-19.9 QB ALA 63 - HB2 GLU 353 far 0 100 0 - 7.6-19.2 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.7-9.9 QB ALA 63 - QB ARG 370 far 0 86 0 - 7.7-13.7 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.5-10.8 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.7-12.7 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 9.3-13.4 HB2 LEU 96 - HB2 GLU 353 far 0 100 0 - 9.4-18.9 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 9 assignments used, quality = 0.98: HA TYR 52 + QG GLU 53 OK 98 100 100 98 3.1-3.5 2073/2093=71, 3.7/2088=48, 5.3/96=41, 6.5=27...(11) HA TYR 52 - QG GLU 353 far 2 100 3 - 3.8-16.8 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 5.9-9.3 HA GLU 114 - QG GLU 353 far 0 95 0 - 7.7-21.3 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 7.9-14.1 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.6-11.7 HA ALA 63 - QG GLU 353 far 0 100 0 - 9.0-19.5 HA ALA 63 - QG GLU 53 far 0 100 0 - 9.3-13.0 HA GLN 64 - QG GLU 353 far 0 83 0 - 9.5-18.8 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.50 A increased from 5.18 A): 2 out of 13 assignments used, quality = 0.96: HA GLU 54 + QG GLU 53 OK 95 100 95 100 5.2-6.1 5.4/96=70, 2184/2088=65, 5.6/2093=64, 2186/814=62...(19) HD2 PRO 97 + QG GLU 53 OK 33 99 35 96 4.8-8.3 3426/2088=55, 255/258=49, 3423/2087=48, 789/7.0=29...(9) HD3 PRO 98 - QG GLU 53 far 2 98 3 - 6.0-12.7 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.2-9.6 HD3 PRO 58 - QG GLU 353 far 0 97 0 - 6.5-15.5 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 6.7-15.2 HA GLU 113 - QG GLU 353 far 0 63 0 - 6.8-19.2 QA GLY 128 - QG GLU 53 far 0 96 0 - 7.6-22.3 HD3 PRO 98 - QG GLU 353 far 0 98 0 - 8.0-19.4 HA GLU 54 - QG GLU 353 far 0 100 0 - 8.2-16.2 HA GLU 113 - QG GLU 53 far 0 63 0 - 8.4-17.2 HA ARG 48 - QG GLU 353 far 0 99 0 - 9.0-19.5 QA GLY 128 - QG GLU 353 far 0 96 0 - 9.3-26.8 Violated in 0 structures by 0.00 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 1.00: HB2 HIS 51 + QG GLU 53 OK 100 100 100 100 4.2-5.8 4.0/2089=78, 2048=58, 5.3/258=58, 6.0/2084=52...(10) HB2 HIS 51 - QG GLU 353 far 5 100 5 - 3.4-19.5 Violated in 7 structures by 0.04 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.50 A increased from 5.20 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + QG GLU 53 OK 94 99 95 100 4.8-6.2 2.2/2088=93, 236/2078=70, 2068/2084=60, 6.6/2093=50...(13) QE TYR 52 - QG GLU 353 far 0 99 0 - 6.2-11.6 Violated in 3 structures by 0.05 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 52 + QG GLU 53 OK 96 99 98 100 3.5-5.1 150/2093=62, 3.7/2084=61, 2.2/2087=54, 248/2078=53...(16) QD TYR 52 - QG GLU 353 far 2 99 3 - 4.4-12.3 Violated in 2 structures by 0.03 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.89: HD2 HIS 51 + QG GLU 53 OK 89 100 98 92 2.0-3.1 67/96=52, 4.2/258=45, 4.0/2086=35, 7.5/2084=17...(8) HD2 HIS 51 - QG GLU 353 far 5 100 5 - 3.5-19.4 QD PHE 50 - QG GLU 53 far 5 93 5 - 4.7-6.9 QD PHE 50 - QG GLU 353 far 0 93 0 - 5.0-15.3 QE PHE 92 - QG GLU 53 far 0 97 0 - 7.3-11.3 QE PHE 92 - QG GLU 353 far 0 97 0 - 7.8-13.2 Violated in 0 structures by 0.00 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.50 A increased from 5.27 A): 1 out of 3 assignments used, quality = 0.66: QE PHE 50 + QG GLU 53 OK 66 76 98 89 2.7-5.7 797/2093=52, 262/6.5=35, 2071/2084=29, 8.4/2086=25...(6) QE PHE 50 - QG GLU 353 far 2 76 3 - 5.6-14.5 QD PHE 47 - QG GLU 53 far 0 73 0 - 9.2-12.8 Violated in 5 structures by 0.02 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.38 A increased from 4.12 A): 2 out of 6 assignments used, quality = 0.97: H THR 56 + QG GLU 53 OK 94 95 100 100 3.0-4.4 814=91, 2096/2.5=59, 2094/2.5=58, 4.0/2078=57...(11) H HIS 51 + QG GLU 53 OK 42 100 45 93 3.5-6.2 320/2089=48, 782/2086=40, 6.3/2084=29, 6.5/2090=23...(8) H HIS 51 - QG GLU 353 far 2 100 3 - 4.5-19.0 H THR 56 - QG GLU 353 far 2 95 3 - 4.2-17.7 H ALA 63 - QG GLU 53 far 0 100 0 - 7.0-10.9 H ALA 63 - QG GLU 353 far 0 100 0 - 7.8-17.6 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 5.19 A increased from 4.88 A): 1 out of 5 assignments used, quality = 0.97: HE1 HIS 51 + QG GLU 53 OK 97 100 98 100 4.1-5.1 258=90, 259/2.5=76, 4.2/2089=68, 64/3.3=62...(7) HE1 HIS 51 - QG GLU 353 far 7 100 8 - 3.9-19.4 H GLN 64 - QG GLU 53 far 0 68 0 - 7.2-11.2 H GLN 64 - QG GLU 353 far 0 68 0 - 8.1-17.3 H LEU 93 - QG GLU 53 far 0 81 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.7-2.2 801=62, 3.0/96=57, 803/2.5=51, 802/2.5=48...(15) H GLU 54 - QG GLU 53 far 2 97 3 - 4.0-4.7 H GLU 53 - QG GLU 353 far 0 100 0 - 4.8-17.8 H GLU 54 - QG GLU 353 far 0 97 0 - 6.7-18.0 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 2.4-3.5 816=85, 2096/1.8=73, 814/2.5=67, 4.0/2081=65...(12) H THR 56 - HB3 GLU 353 far 2 85 3 - 5.0-19.7 H HIS 51 - HB3 GLU 353 far 0 97 0 - 6.2-21.8 H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.6-9.3 H ALA 117 - HB3 GLU 353 far 0 71 0 - 8.4-20.5 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + HB3 GLU 53 OK 99 99 100 99 2.8-3.5 803=80, 2093/2.5=65, 802/1.8=61, ~96=27...(11) H GLU 54 + HB3 GLU 53 OK 85 89 100 95 2.9-4.0 718/3.0=52, 4.6=47, 4.6/803=33, 2097/1.8=32...(13) H GLU 53 - HB3 GLU 353 far 0 99 0 - 4.5-19.9 H GLU 54 - HB3 GLU 353 far 0 89 0 - 5.6-19.5 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 8 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 4.0-4.9 816/1.8=79, 814/2.5=78, 815=72, 1707/1709=70...(12) H THR 56 - HB2 GLU 353 far 2 99 3 - 4.9-20.1 H HIS 51 - HB2 GLU 53 far 0 100 0 - 5.6-8.8 H HIS 51 - HB2 GLU 353 far 0 100 0 - 6.7-22.7 H GLU 90 - QB ARG 370 far 0 58 0 - 8.3-16.6 H GLU 90 - QB ARG 70 far 0 58 0 - 8.9-11.5 H ALA 63 - HB2 GLU 353 far 0 100 0 - 9.5-21.1 H ALA 63 - QB ARG 70 far 0 86 0 - 9.5-12.0 Violated in 3 structures by 0.02 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A): 2 out of 6 assignments used, quality = 1.00: H GLU 53 + HB2 GLU 53 OK 99 99 100 99 3.2-3.7 4.0=81, 803/1.8=71, 2093/2.5=69, ~96=29...(10) H GLU 54 + HB2 GLU 53 OK 84 89 98 97 3.0-4.2 718/3.0=55, 4.6=53, 2095/1.8=36, 4.6/802=35...(14) H ARG 44 - QB ARG 370 far 0 46 0 - 5.4-18.9 H GLU 53 - HB2 GLU 353 far 0 99 0 - 5.5-20.5 H GLU 54 - HB2 GLU 353 far 0 89 0 - 6.0-20.4 H ARG 44 - QB ARG 70 far 0 46 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.73: H GLN 71 + QB ARG 70 OK 52 53 100 99 2.0-3.1 4.0=83, 222/3.3=40, 285/2.5=33, 274/3.2=27...(15) H ARG 74 + QB ARG 70 OK 43 74 60 96 3.7-5.2 2610/2.5=57, 3659/2.5=36, 2605/3.2=29, 2604/2.5=27...(16) H ARG 74 - QB ARG 370 far 0 74 0 - 5.8-13.3 H GLN 71 - QB ARG 370 far 0 53 0 - 6.9-13.0 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.1-2.4 718=87, 4.8/96=30, 2095/3.0=22, 2097/3.0=21...(12) H GLU 53 - HA ALA 417 far 0 97 0 - 6.1-19.5 H GLU 54 - HA ALA 417 far 0 85 0 - 6.4-20.3 H GLU 53 - HA GLU 353 far 0 99 0 - 7.2-18.5 H GLU 54 - HA GLU 353 far 0 89 0 - 7.3-18.5 H GLU 53 - HA ALA 117 far 0 97 0 - 8.8-16.0 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.86 A increased from 4.58 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLU 53 + HB THR 56 OK 97 97 100 100 2.0-5.0 2081/2.1=86, ~2078=59, 2094/2119=56, 4.0/2120=56...(15) HB3 GLU 53 - HB THR 356 far 5 97 5 - 3.4-20.6 HG2 ARG 123 - HB THR 356 far 0 83 0 - 6.2-20.5 HG2 ARG 123 - HB THR 56 far 0 83 0 - 7.8-16.0 Violated in 2 structures by 0.01 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.82 A increased from 4.06 A): 1 out of 9 assignments used, quality = 0.93: HB3 GLU 60 + HB THR 56 OK 93 98 95 100 3.6-5.5 2233/2.1=91, 3.0/2105=74, ~2465=69, ~2236=69...(15) HB2 GLU 53 - HB THR 56 far 12 78 15 - 3.5-6.6 HB2 GLU 53 - HB THR 356 far 4 78 5 - 2.6-20.9 QB GLU 54 - HB THR 356 far 2 78 3 - 5.2-16.8 HB2 GLU 113 - HB THR 356 far 0 81 0 - 6.1-21.0 QB ARG 123 - HB THR 356 far 0 78 0 - 6.3-20.3 QB GLU 54 - HB THR 56 far 0 78 0 - 6.6-7.5 HB3 GLU 60 - HB THR 356 far 0 98 0 - 6.6-16.4 QB ARG 123 - HB THR 56 far 0 78 0 - 7.1-15.2 Violated in 3 structures by 0.05 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.51 A increased from 4.01 A): 2 out of 5 assignments used, quality = 0.99: QG GLU 53 + HB THR 56 OK 97 100 98 100 1.9-4.6 2078/2.1=85, 2.5/2101=62, 814/4.1=52, ~2081=49...(15) HB2 GLU 60 + HB THR 56 OK 74 78 95 100 3.4-5.0 1.8/2102=71, 2236/2.1=68, 3.0/2105=66, ~2233=62...(14) QG GLU 53 - HB THR 356 far 5 100 5 - 2.2-18.2 HB2 GLU 60 - HB THR 356 far 0 78 0 - 5.4-14.9 HB3 GLN 64 - HB THR 56 far 0 99 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 5.27 A increased from 4.22 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLU 60 + HB THR 56 OK 100 100 100 100 4.1-5.4 2231/2.1=98, ~1765=81, ~2229=79, 3.0/2102=76...(13) HG2 GLU 60 - HB THR 356 far 0 100 0 - 6.2-15.4 HB2 PRO 58 - HB THR 356 far 0 92 0 - 7.1-15.9 HG2 GLU 114 - HB THR 356 far 0 87 0 - 9.0-24.6 HB2 PRO 58 - HB THR 56 far 0 92 0 - 9.1-10.1 Violated in 3 structures by 0.02 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.94: HG3 GLU 60 + HB THR 56 OK 94 95 100 100 3.2-4.0 1765/2.1=83, ~2231=58, 3.0/2102=54, ~2233=42...(13) HG3 GLU 60 - HB THR 356 far 0 95 0 - 5.1-16.7 HB2 PRO 58 - HB THR 356 far 0 68 0 - 7.1-15.9 HG2 GLU 114 - HB THR 356 far 0 76 0 - 9.0-24.6 HB2 PRO 58 - HB THR 56 far 0 68 0 - 9.1-10.1 QG GLU 99 - HB THR 356 far 0 60 0 - 9.2-19.5 QG GLU 99 - HB THR 56 far 0 60 0 - 9.6-13.7 Violated in 2 structures by 0.02 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.7-4.1 4.5=84, 1707/3.0=76, 4150/3.0=68, 826/3.6=47...(9) QB ALA 55 - HA THR 356 far 2 100 3 - 4.1-17.6 Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 5.12 A increased from 4.55 A): 2 out of 6 assignments used, quality = 0.93: HB2 GLU 60 + HA THR 56 OK 78 78 100 100 3.5-5.2 1.8/2109=83, 2236/3.2=66, 3.0/2108=61, ~2233=61...(14) QG GLU 53 + HA THR 56 OK 67 100 68 100 4.2-6.3 2078/3.2=84, 814/3.0=78, 1710/2106=64, ~2081=49...(18) QG GLU 53 - HA THR 356 far 7 100 8 - 4.3-17.6 HB2 GLU 60 - HA THR 356 far 0 78 0 - 6.2-14.9 HB2 LEU 118 - HA THR 356 far 0 65 0 - 7.8-22.4 HB3 GLN 64 - HA THR 56 far 0 99 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.50 A increased from 5.02 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 3.1-5.6 2229/3.2=91, 3.0/2109=77, ~2231=69, 2105/110=67...(16) HG3 GLU 60 - HA THR 356 far 0 100 0 - 6.5-16.4 QG GLU 99 - HA THR 356 far 0 97 0 - 7.6-19.2 HG2 GLN 101 - HA THR 356 far 0 71 0 - 8.3-23.1 Violated in 2 structures by 0.02 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 1 out of 12 assignments used, quality = 0.90: HB3 GLU 60 + HA THR 56 OK 90 95 95 100 3.6-5.4 2233/3.2=79, 2102/110=74, 3.0/2108=59, ~2465=59...(16) HB2 GLU 53 - HA THR 356 far 4 87 5 - 3.1-20.4 QB ARG 123 - HA THR 56 far 4 87 5 - 5.2-15.0 QB GLU 54 - HA THR 356 far 3 68 5 - 3.3-16.5 QB ARG 123 - HA THR 356 far 2 87 3 - 4.2-19.4 HB2 GLU 53 - HA THR 56 far 0 87 0 - 5.7-7.7 HB2 GLU 113 - HA THR 356 far 0 71 0 - 6.2-20.6 QB GLU 54 - HA THR 56 far 0 68 0 - 6.4-7.2 HB3 GLU 60 - HA THR 356 far 0 95 0 - 7.2-16.3 HB2 PRO 109 - HA THR 356 far 0 100 0 - 8.0-23.8 HB3 PRO 98 - HA THR 356 far 0 100 0 - 9.7-27.1 HB VAL 104 - HA THR 356 far 0 68 0 - 9.9-22.5 Violated in 4 structures by 0.04 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 6 assignments used, quality = 0.00: HG2 ARG 123 + HA THR 356 far 2 89 3 - 4.0-19.6 HG2 ARG 123 + HA THR 56 far 2 89 3 - 5.7-15.0 HB ILE 100 + HA THR 356 far 0 73 0 - 8.4-19.8 HG2 GLN 91 + HA THR 356 far 0 100 0 - 9.2-22.0 HB2 LEU 122 + HA THR 356 far 0 98 0 - 9.4-24.2 HB ILE 100 + HA THR 56 far 0 73 0 - 9.4-14.6 Violated in 19 structures by 4.26 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 8 assignments used, quality = 0.00: HD2 PRO 97 + HA THR 356 poor 17 76 23 - 4.0-18.8 HA GLU 54 + HA THR 356 far 5 97 5 - 1.5-17.3 HD3 PRO 58 + HA THR 356 far 0 68 0 - 5.6-13.6 HA GLU 54 + HA THR 56 far 0 97 0 - 5.8-6.9 HD3 PRO 58 + HA THR 56 far 0 68 0 - 5.8-7.0 HD3 PRO 98 + HA THR 356 far 0 99 0 - 6.8-23.6 HD2 PRO 97 + HA THR 56 far 0 76 0 - 7.9-11.4 QA GLY 128 + HA THR 356 far 0 100 0 - 9.9-30.2 Violated in 17 structures by 0.60 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 61 + QB ALA 55 far 0 100 0 - 6.9-9.0 HG LEU 96 + QB ALA 355 far 0 83 0 - 7.1-16.9 QB ALA 61 + QB ALA 355 far 0 100 0 - 7.5-12.9 HB3 GLU 113 + QB ALA 355 far 0 73 0 - 8.2-20.3 HG LEU 96 + QB ALA 55 far 0 83 0 - 9.4-11.8 HB2 ARG 124 + QB ALA 55 far 0 100 0 - 9.6-16.0 Violated in 20 structures by 3.83 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.6-5.0 5.0=100 HD2 PRO 97 - QB ALA 355 far 7 95 8 - 4.6-15.8 HA GLU 54 - QB ALA 355 far 3 100 3 - 3.9-14.7 HD3 PRO 98 - QB ALA 355 far 2 100 3 - 5.4-19.3 QA GLY 128 - QB ALA 355 far 2 99 3 - 5.0-25.2 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 7.0-9.3 QA GLY 128 - QB ALA 55 far 0 99 0 - 7.1-20.6 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 7.4-13.2 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.4-8.4 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 7.9-19.8 HD3 PRO 58 - QB ALA 355 far 0 90 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 + HA ALA 55 far 4 85 5 - 4.6-5.4 QG2 THR 56 + HA ALA 355 far 0 85 0 - 7.2-15.1 Violated in 20 structures by 0.89 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.99: QB GLU 54 + HA ALA 55 OK 99 100 100 99 3.8-4.1 808/2.9=79, 5.3=65, 2.5/2117=60, ~809=44...(7) QB GLU 54 - HA ALA 355 far 7 100 8 - 3.4-14.8 HB3 PRO 97 - HA ALA 355 lone 0 83 25 1 3.6-20.4 HB3 PRO 98 - HA ALA 355 far 0 68 0 - 7.3-26.4 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 7.5-12.0 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 8 assignments used, quality = 0.00: HB3 GLU 125 + HA ALA 55 far 0 95 0 - 7.1-19.7 HG LEU 118 + HA ALA 355 far 0 96 0 - 8.2-23.2 HG LEU 122 + HA ALA 355 far 0 96 0 - 8.3-22.6 QB ALA 61 + HA ALA 55 far 0 60 0 - 8.5-10.7 QB ALA 61 + HA ALA 355 far 0 60 0 - 8.6-14.6 HB2 ARG 124 + HA ALA 55 far 0 71 0 - 9.2-17.7 HB3 GLU 125 + HA ALA 355 far 0 95 0 - 9.7-27.1 HB3 GLN 101 + HA ALA 355 far 0 63 0 - 9.9-24.1 Violated in 20 structures by 3.58 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 5.04 A increased from 4.74 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.5-4.9 5.4=83, 2.5/2115=81, 813/3.6=63, ~808=53...(11) HD2 PRO 97 - HA ALA 355 far 14 95 15 - 3.9-18.7 HD3 PRO 98 - HA ALA 355 far 10 100 10 - 4.1-22.9 HA GLU 54 - HA ALA 355 far 3 100 3 - 4.5-16.3 QA GLY 128 - HA ALA 355 far 0 99 0 - 5.9-29.3 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.0-9.1 HD2 PRO 126 - HA ALA 55 far 0 98 0 - 7.4-22.1 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 7.9-10.5 QA GLY 128 - HA ALA 55 far 0 99 0 - 8.1-22.8 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 9.4-15.0 HD3 PRO 58 - HA ALA 355 far 0 90 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.35 A increased from 4.09 A): 1 out of 7 assignments used, quality = 0.63: H GLY 57 + HB THR 56 OK 63 63 100 100 3.4-4.5 4.4=97, 3.6/110=80, 827/2.1=51, 4.6/2119=49...(13) HE21 GLN 64 - HB THR 56 far 2 99 3 - 4.2-6.6 H GLY 57 - HB THR 356 far 2 63 3 - 3.0-16.9 HE21 GLN 59 - HB THR 56 far 0 68 0 - 5.7-11.9 HE21 GLN 59 - HB THR 356 far 0 68 0 - 6.2-16.6 HE21 GLN 101 - HB THR 356 far 0 76 0 - 8.6-22.9 HE21 GLN 64 - HB THR 356 far 0 99 0 - 8.8-18.8 Violated in 1 structures by 0.01 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.2-3.3 4.1=80, 3.0/110=77, 1773/2.1=65, 3.6/4150=39...(11) H THR 56 - HB THR 356 far 2 87 3 - 3.6-18.9 H ALA 117 - HB THR 356 far 0 68 0 - 6.0-18.6 H HIS 51 - HB THR 356 far 0 98 0 - 6.1-21.7 H HIS 51 - HB THR 56 far 0 98 0 - 7.7-11.0 H ALA 63 - HB THR 56 far 0 99 0 - 8.4-10.1 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 4 assignments used, quality = 0.45: H GLU 53 + HB THR 56 OK 45 83 60 91 2.1-6.3 4.0/2101=54, 4.4/2103=31, ~704=23, ~3897=20...(9) H GLU 53 - HB THR 356 far 4 83 5 - 1.4-18.6 H GLN 59 - HB THR 56 far 0 78 0 - 7.5-9.2 H GLN 59 - HB THR 356 far 0 78 0 - 8.1-13.6 Violated in 5 structures by 0.26 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.2-3.6 3.6=100 H GLY 57 - HA THR 356 far 2 81 3 - 2.7-16.4 HE21 GLN 59 - HA THR 56 far 0 85 0 - 4.5-11.1 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.7-8.2 HE21 GLN 59 - HA THR 356 far 0 85 0 - 6.6-14.4 H ALA 95 - HA THR 356 far 0 76 0 - 6.7-21.1 HE21 GLN 101 - HA THR 356 far 0 90 0 - 8.0-23.1 H LEU 122 - HA THR 356 far 0 99 0 - 8.6-21.9 H LEU 122 - HA THR 56 far 0 99 0 - 8.9-17.6 HE21 GLN 64 - HA THR 356 far 0 92 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 56 - HA THR 356 far 2 100 3 - 3.3-18.3 H HIS 51 - HA THR 356 far 0 100 0 - 4.7-22.4 H ALA 63 - HA THR 56 far 0 99 0 - 8.7-10.9 H HIS 51 - HA THR 56 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 5.42 A increased from 4.82 A): 1 out of 6 assignments used, quality = 0.80: H GLY 57 + HA ALA 55 OK 80 81 100 100 3.6-5.5 4151/2.1=88, 821/2117=53, 6.8=50, 827/6.1=41...(10) H GLY 57 - HA ALA 355 far 0 81 0 - 7.3-16.4 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 8.0-13.4 HE21 GLN 59 - HA ALA 355 far 0 76 0 - 8.4-16.2 HE21 GLN 101 - HA ALA 355 far 0 68 0 - 8.9-23.6 H ALA 95 - HA ALA 355 far 0 85 0 - 9.7-22.1 Violated in 1 structures by 0.01 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.2-3.6 3.6=100 H THR 56 - HA ALA 355 far 0 100 0 - 7.4-18.2 H HIS 51 - HA ALA 355 far 0 96 0 - 9.0-22.8 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.7-2.9 2.9=100 H ASP 120 - HA ALA 355 far 0 90 0 - 5.8-19.8 H ALA 55 - HA ALA 355 far 0 99 0 - 5.9-18.8 H ASP 120 - HA ALA 55 far 0 90 0 - 9.5-14.8 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.5 2.9=100 HE21 GLN 59 + HA3 GLY 57 OK 33 100 38 87 3.0-7.8 843/3.7=44, ~399=36, 165/170=25, 845/1.8=24...(7) HE21 GLN 59 - HA3 GLY 357 far 5 100 5 - 4.0-12.6 H GLY 57 - HA3 GLY 357 far 3 100 3 - 3.8-11.9 HE21 GLN 101 - HA3 GLY 357 lone 1 100 23 3 2.9-18.8 2163/3.7=1 H ALA 95 - HA3 GLY 357 far 0 100 0 - 4.8-17.3 H LEU 122 - HA3 GLY 57 far 0 60 0 - 6.7-12.5 H LEU 122 - HA3 GLY 357 far 0 60 0 - 7.0-16.9 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 8.4-13.0 H ALA 95 - HA3 GLY 57 far 0 100 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.4-3.0 2.9=100 HE21 GLN 59 + HA2 GLY 57 OK 41 100 48 87 1.6-7.3 843/3.7=41, ~399=34, 845=22, 846/3.7=21...(8) HE21 GLN 59 - HA2 GLY 357 far 5 100 5 - 4.4-10.9 H ALA 95 - HA2 GLY 357 far 5 98 5 - 4.2-18.1 HE21 GLN 101 - HA2 GLY 357 lone 1 100 23 3 3.6-19.7 2163/3.7=1 H GLY 57 - HA2 GLY 357 far 0 99 0 - 5.1-12.4 H LEU 122 - HA2 GLY 57 far 0 78 0 - 6.2-13.8 H LEU 122 - HA2 GLY 357 far 0 78 0 - 6.3-17.4 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 6.8-9.6 HE21 GLN 64 - HA2 GLY 357 far 0 60 0 - 9.2-15.4 H ALA 95 - HA2 GLY 57 far 0 98 0 - 9.5-11.9 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 1 out of 6 assignments used, quality = 0.58: H GLN 59 + HA2 GLY 57 OK 58 60 100 97 3.5-4.8 5.6/2147=49, 6.6=46, 834/3.7=45, 170/1.8=44...(8) H GLU 53 - HA2 GLY 357 far 14 95 15 - 4.6-16.1 H GLU 54 - HA2 GLY 357 far 13 73 18 - 3.1-16.8 H GLU 53 - HA2 GLY 57 far 5 95 5 - 4.6-7.3 H GLU 54 - HA2 GLY 57 far 2 73 3 - 4.9-8.1 H GLN 59 - HA2 GLY 357 far 2 60 3 - 4.4-9.7 Violated in 1 structures by 0.01 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 5.50 A increased from 4.68 A): 3 out of 6 assignments used, quality = 0.88: H GLN 59 + HA3 GLY 57 OK 60 60 100 100 3.1-5.7 2129/1.8=89, 6.6=57, 834/3.7=50, 832/3.7=48...(8) H GLU 54 + HA3 GLY 57 OK 54 73 83 89 4.7-6.9 ~821=56, ~2185=48, 159/2.9=33, ~822=19 H GLU 53 + HA3 GLY 57 OK 38 95 60 67 4.2-6.6 2120/6.2=45, 159/2.9=31, 1775/5.7=11 H GLU 54 - HA3 GLY 357 far 7 73 10 - 4.2-15.3 H GLU 53 - HA3 GLY 357 far 2 95 3 - 6.1-14.8 H GLN 59 - HA3 GLY 357 far 2 60 3 - 6.1-11.3 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 2.0-4.0 2140/1.8=71, 1758/3.0=64, 2.1/2133=59, 2145/3.0=53...(17) QG2 VAL 119 - HB2 PRO 358 far 5 99 5 - 4.6-7.6 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.44 A increased from 4.18 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 116 + HB2 PRO 58 OK 97 100 98 100 1.6-4.9 2138/1.8=92, 1621/2.3=89, 2.1/2136=76, 1625/2.3=61...(24) QB ALA 116 + HB2 PRO 358 OK 31 100 33 94 3.7-7.4 4135/3.9=64, ~4252=62, 4140/3324=13, 176/168=12...(14) Violated in 1 structures by 0.02 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 119 + HB2 PRO 58 OK 95 100 95 100 1.7-5.2 2.1/2131=86, 174/168=64, ~2140=60, 2139/1.8=55...(18) QG1 VAL 119 - HB2 PRO 358 far 10 100 10 - 4.0-9.1 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.9-11.9 Violated in 4 structures by 0.08 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 58 + HB2 PRO 358 OK 25 100 33 77 1.7-10.2 2155=19, 2141/1.8=15, 2.3/4261=13, 2160/230=13...(17) HD2 PRO 97 - HB2 PRO 358 far 17 100 18 - 3.5-10.7 HD2 PRO 97 - HB2 PRO 58 far 10 100 10 - 4.3-7.6 HA3 GLY 94 - HB2 PRO 358 lone 3 63 33 13 2.2-15.8 6.5/1183=5, 6.2/3269=3, ~2163=2, 112/156=1 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 5.4-8.6 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 6.0-13.0 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 6.1-10.3 HD3 PRO 98 - HB2 PRO 358 far 0 85 0 - 6.6-15.8 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 7.1-12.0 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 7.5-13.0 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 7.7-11.5 HA VAL 104 - HB2 PRO 358 far 0 85 0 - 8.0-15.3 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 8.9-12.8 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 9.6-12.9 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 8 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.0 3.0=100 HD2 PRO 58 - HB2 PRO 358 far 15 97 15 - 2.9-9.0 HA TYR 52 - HB2 PRO 58 far 8 100 8 - 4.3-8.8 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 6.6-11.9 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 7.4-11.1 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 8.6-14.1 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 9.3-11.9 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 9.5-15.8 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 1 out of 9 assignments used, quality = 0.97: HA ALA 116 + HB2 PRO 58 OK 97 100 98 100 1.2-4.8 ~2138=60, 117/168=55, ~1621=54, 2.1/2132=53...(20) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 5.4-9.3 HA ALA 116 - HB2 PRO 358 far 0 100 0 - 5.7-8.1 HD2 PRO 98 - HB2 PRO 358 far 0 65 0 - 6.0-16.6 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.2-12.3 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 8.5-12.0 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 8.9-13.4 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 9.0-14.6 QA GLY 106 - HB2 PRO 358 far 0 65 0 - 9.8-18.7 Violated in 1 structures by 0.04 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 5 assignments used, quality = 0.00: HA PRO 98 + HB2 PRO 358 far 0 100 0 - 6.9-17.1 HA PRO 98 + HB2 PRO 58 far 0 100 0 - 8.2-13.6 HA ALA 102 + HB2 PRO 358 far 0 63 0 - 8.3-18.2 HA PHE 50 + HB2 PRO 58 far 0 85 0 - 9.5-13.9 HA ALA 102 + HB2 PRO 58 far 0 63 0 - 10.0-14.4 Violated in 20 structures by 5.50 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.96: QB ALA 116 + HB3 PRO 58 OK 96 99 98 100 1.2-4.0 1620=76, 1621/2.3=68, 2132/1.8=39, 1625/2.3=39...(25) QB ALA 116 - HB3 PRO 358 far 17 99 18 - 3.4-6.2 QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 5.0-10.4 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.2-6.9 HG3 GLN 91 - HB3 PRO 358 far 0 71 0 - 6.4-15.5 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 8.9-12.2 Violated in 1 structures by 0.02 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 5.21 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.88: QG1 VAL 119 + HB3 PRO 58 OK 88 98 90 100 2.4-5.6 2.1/2140=93, 2133/1.8=86, ~2131=75, 174/170=70...(18) QG1 VAL 119 - HB3 PRO 358 poor 11 98 23 49 3.9-9.2 163/2175=17, 3975/2173=14, ~2156=13, 3949/4178=11...(6) QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 9.4-10.8 QG2 VAL 88 - HB3 PRO 358 far 0 98 0 - 9.8-13.1 Violated in 5 structures by 0.21 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.30 A increased from 4.05 A): 1 out of 4 assignments used, quality = 0.94: QG2 VAL 119 + HB3 PRO 58 OK 94 99 95 100 2.3-4.3 2131/1.8=82, 1758/3.0=69, 2145/3.0=58, ~2133=47...(19) QG2 VAL 119 - HB3 PRO 358 far 5 99 5 - 4.6-7.4 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.2-10.2 HG LEU 65 - HB3 PRO 358 far 0 100 0 - 8.7-13.8 Violated in 3 structures by 0.13 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 16 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 58 + HB3 PRO 358 OK 22 100 30 73 2.6-9.2 2155/1.8=14, 2153=11, 2.3/4255=11, ~118=9...(21) HA3 GLY 94 - HB3 PRO 358 poor 16 63 25 - 2.2-16.3 HD2 PRO 97 - HB3 PRO 358 far 10 100 10 - 4.2-11.8 HD2 PRO 97 - HB3 PRO 58 far 2 100 3 - 4.8-9.1 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 5.0-8.9 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 5.8-9.7 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 6.0-11.4 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 7.5-12.3 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 7.6-12.4 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 7.8-12.4 HD3 PRO 98 - HB3 PRO 358 far 0 85 0 - 8.0-17.0 HA VAL 104 - HB3 PRO 358 far 0 85 0 - 8.2-15.7 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 8.9-14.3 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 9.3-11.9 HD3 PRO 112 - HB3 PRO 358 far 0 97 0 - 9.8-14.0 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 8 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 58 - HB3 PRO 358 far 15 100 15 - 3.0-8.2 HA TYR 52 - HB3 PRO 58 far 10 100 10 - 3.5-9.4 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 5.5-12.9 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 6.8-10.4 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 7.7-10.6 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 8.8-12.7 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 17 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 HG3 GLN 101 - HD2 PRO 358 poor 17 60 28 - 2.4-18.0 HB3 PRO 58 - HD2 PRO 358 far 12 99 13 - 3.0-8.2 HG3 PRO 97 - HD2 PRO 358 far 9 87 10 - 4.0-13.3 HB2 GLN 101 - HD2 PRO 358 far 7 71 10 - 3.8-15.6 QB GLN 59 - HD2 PRO 358 far 3 63 5 - 4.5-10.7 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 5.1-9.7 QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.3-6.1 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 6.2-13.3 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 6.3-11.6 HG3 PRO 98 - HD2 PRO 358 far 0 83 0 - 6.5-20.3 QB GLN 105 - HD2 PRO 358 far 0 95 0 - 7.3-19.4 HB2 PRO 112 - HD2 PRO 358 far 0 90 0 - 8.7-14.1 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 9.4-12.4 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 9.4-16.9 HG2 PRO 109 - HD2 PRO 58 far 0 73 0 - 9.5-15.5 HG2 PRO 109 - HD2 PRO 358 far 0 73 0 - 9.9-18.7 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 9 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PRO 58 - HD2 PRO 358 far 15 100 15 - 2.9-9.0 HG2 GLN 101 - HD2 PRO 358 lone 2 73 35 7 2.8-16.8 3503/927=4, 3505/931=2 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 5.2-9.6 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 5.5-11.9 HB2 PRO 98 - HD2 PRO 358 far 0 100 0 - 5.6-20.7 HG2 GLU 60 - HD2 PRO 358 far 0 99 0 - 6.1-13.8 QG GLN 105 - HD2 PRO 358 far 0 100 0 - 6.5-19.6 QG GLN 105 - HD2 PRO 58 far 0 100 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 119 + HD2 PRO 58 OK 96 99 98 100 1.4-5.0 1758/1.8=91, 2131/3.0=72, 2140/3.0=68, 1760=62...(15) QG2 VAL 119 - HD2 PRO 358 poor 20 99 20 - 2.2-8.9 Violated in 2 structures by 0.04 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 14 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 97 - HD2 PRO 358 far 17 100 18 - 1.9-12.8 HD3 PRO 58 - HD2 PRO 358 far 2 100 3 - 2.6-9.3 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 3.9-6.6 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 4.2-18.5 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 4.9-8.7 HD3 PRO 98 - HD2 PRO 358 far 0 85 0 - 5.9-17.6 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 6.2-11.9 HA VAL 104 - HD2 PRO 358 far 0 85 0 - 7.0-17.4 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 7.5-13.6 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 8.2-14.1 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.7-12.5 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 9.0-13.6 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 10 assignments used, quality = 0.88: HA2 GLY 57 + HD2 PRO 58 OK 88 90 100 97 2.3-3.3 3.7=96, 831/832=22, 845/846=6 HA2 GLY 57 - HD2 PRO 358 far 2 90 3 - 1.4-10.7 HA ALA 117 - HD2 PRO 58 far 2 89 3 - 3.9-9.3 HA ALA 117 - HD2 PRO 358 far 2 89 3 - 4.0-12.8 HA THR 56 - HD2 PRO 358 far 0 60 0 - 4.8-14.5 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 6.4-9.5 HA GLU 60 - HD2 PRO 358 far 0 100 0 - 6.7-13.7 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 6.7-15.0 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.1-7.5 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-3.1 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 2 99 3 - 2.7-9.6 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 58 - HD2 PRO 358 far 7 100 8 - 4.5-9.8 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 58 - HD3 PRO 358 far 2 100 3 - 2.6-9.3 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 3.8-15.5 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 5.9-8.9 HA GLU 114 - HD3 PRO 358 far 0 98 0 - 7.6-14.9 HA GLU 114 - HD3 PRO 58 far 0 98 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.5-3.1 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 0 99 0 - 4.5-10.8 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 58 - HD3 PRO 358 far 17 100 18 - 2.9-11.0 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.23 A increased from 3.56 A): 3 out of 16 assignments used, quality = 0.99: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-4.0 3.0=100 QB GLN 59 + HD3 PRO 58 OK 73 76 98 99 3.9-4.8 3.2/834=61, ~832=38, ~836=37, ~2181=35...(11) HB3 PRO 58 + HD3 PRO 358 OK 23 96 30 82 2.6-9.2 4257/1623=17, 2141=17, 1.8/2155=14, 4255/2.3=11...(22) HG3 PRO 97 - HD3 PRO 358 far 5 95 5 - 4.3-14.9 QB GLN 59 - HD3 PRO 358 far 2 76 3 - 4.6-9.6 HB2 GLN 101 - HD3 PRO 358 far 1 57 3 - 4.0-17.1 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 6.7-11.0 HG3 PRO 98 - HD3 PRO 358 far 0 92 0 - 7.2-21.9 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 7.3-14.0 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 7.7-13.0 QB GLN 105 - HD3 PRO 358 far 0 99 0 - 8.1-20.4 QB GLU 114 - HD3 PRO 358 far 0 65 0 - 8.6-15.1 HG2 PRO 109 - HD3 PRO 58 far 0 85 0 - 8.9-16.2 QB GLU 114 - HD3 PRO 58 far 0 65 0 - 9.5-13.9 HG2 PRO 109 - HD3 PRO 358 far 0 85 0 - 9.6-19.5 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 10 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 58 - HD3 PRO 358 far 7 100 8 - 3.0-8.3 QG GLU 54 - HD3 PRO 358 far 5 100 5 - 3.6-14.4 HB VAL 119 - HD3 PRO 58 far 5 99 5 - 2.5-9.8 HB VAL 119 - HD3 PRO 358 far 2 99 3 - 3.4-14.1 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 4.9-15.6 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 6.2-9.1 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 6.3-11.7 HG3 GLU 114 - HD3 PRO 358 far 0 99 0 - 8.6-17.2 HG3 GLU 114 - HD3 PRO 58 far 0 99 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 2 out of 8 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 58 + HD3 PRO 358 OK 23 100 30 78 1.7-10.2 2134=17, 4262/1623=16, 1.8/2141=14, 230/2160=12...(17) HG2 GLN 101 - HD3 PRO 358 poor 17 73 23 - 2.8-18.0 HG2 GLU 60 - HD3 PRO 58 far 2 99 3 - 4.8-8.6 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 6.2-12.6 HB2 PRO 98 - HD3 PRO 358 far 0 100 0 - 6.6-22.2 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 6.7-13.1 QG GLN 105 - HD3 PRO 358 far 0 100 0 - 7.2-20.5 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 5.22 A increased from 4.18 A): 2 out of 3 assignments used, quality = 0.91: QG2 VAL 119 + HD3 PRO 58 OK 86 99 88 100 2.0-6.4 2145/1.8=93, 1758=92, 2131/3.0=86, 2140/3.0=83...(16) QG2 VAL 119 + HD3 PRO 358 OK 33 99 45 75 1.8-9.8 250/2161=28, 238/2160=21, 1753/1751=19, 841/834=15...(10) HG LEU 65 - HD3 PRO 358 far 0 100 0 - 9.4-17.6 Violated in 3 structures by 0.12 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HD2 PRO 97 - HG2 PRO 358 far 12 100 13 - 1.8-13.5 HD3 PRO 58 - HG2 PRO 358 far 5 100 5 - 3.0-8.3 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 4.3-18.4 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 5.9-17.1 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.1-8.7 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 6.2-10.6 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 6.5-9.6 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 6.5-12.9 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 6.6-13.5 HD3 PRO 98 - HG2 PRO 358 far 0 85 0 - 6.8-18.5 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 7.4-12.1 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 9.6-14.3 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 7 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 - HG2 PRO 358 far 7 100 8 - 3.2-8.6 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 5.5-14.9 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 5.8-10.4 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 7.3-11.6 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 8.7-12.9 HA LEU 68 - HG2 PRO 340 far 0 58 0 - 8.7-23.9 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 2 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG2 PRO 358 far 15 99 15 - 3.5-9.8 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + HD3 PRO 58 OK 91 96 95 100 3.0-5.5 48/1.8=81, 230/3.0=79, 46/3.6=79, 238/1758=72...(17) QE TYR 52 + HD3 PRO 358 OK 47 96 53 93 1.9-10.9 2.2/2161=39, 2179/2.3=24, 2180/1.8=24, 2173/3.0=20...(17) Violated in 2 structures by 0.03 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.64: QD TYR 52 + HD3 PRO 58 OK 43 90 48 100 4.4-6.8 42/3.6=65, ~48=60, 250/1758=58, ~230=47...(17) QD TYR 52 + HD3 PRO 358 OK 37 90 48 86 1.0-11.6 2.2/2160=22, 2.1/2061=18, ~2180=15, ~2179=14...(17) Violated in 14 structures by 0.47 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.50 A increased from 5.10 A): 2 out of 6 assignments used, quality = 0.82: HE22 GLN 59 + HD3 PRO 58 OK 70 81 88 100 1.6-6.8 1.7/843=63, 167/834=59, 866=48, ~846=43...(20) H LEU 96 + HD3 PRO 358 OK 41 100 43 96 1.3-16.3 3.8/4242=79, 3.0/3341=23, 1183/3.0=17, 4.9/1751=16...(17) QD PHE 92 - HD3 PRO 358 poor 18 89 20 - 4.2-12.5 HE22 GLN 59 - HD3 PRO 358 poor 17 81 30 71 4.6-10.3 4254/3.0=20, ~848=15, ~846=14, 866=12...(13) QD PHE 92 - HD3 PRO 58 far 2 89 3 - 5.5-9.4 H LEU 96 - HD3 PRO 58 far 0 100 0 - 7.3-10.9 Violated in 4 structures by 0.12 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 4 out of 12 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.5-4.8 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 96 99 98 100 1.6-5.4 843=65, 165/834=56, 846/1.8=45, 1.7/866=41...(20) HE21 GLN 59 + HD3 PRO 358 OK 25 99 35 73 4.0-9.6 848/3.0=18, 846/1.8=15, ~4254=13, 1.7/866=10...(14) H ALA 95 + HD3 PRO 358 OK 22 96 35 65 3.5-17.0 7.2/4242=31, 4.6/2162=14, 6.3/3341=10, 1112/1751=9...(11) HE21 GLN 101 - HD3 PRO 358 poor 9 100 25 36 2.2-18.3 1200/4242=13, 1202/1751=8, 452/2162=8, 1658/1623=4...(8) H GLY 57 - HD3 PRO 358 far 2 97 3 - 5.3-11.8 H LEU 122 - HD3 PRO 58 far 0 85 0 - 5.6-11.9 H LEU 122 - HD3 PRO 358 far 0 85 0 - 6.7-15.6 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.0-10.3 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 8.6-13.6 H ALA 95 - HD3 PRO 58 far 0 96 0 - 8.6-11.8 HE21 GLN 64 - HD3 PRO 358 far 0 68 0 - 9.3-14.2 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 6 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.7-3.4 834=89, 2181/1.8=84, 836/2.3=84, 2166/2.3=76...(18) H GLN 101 - HD3 PRO 358 far 10 97 10 - 5.3-17.1 H GLN 59 - HD3 PRO 358 far 7 89 8 - 4.3-8.3 H ALA 116 - HD3 PRO 358 far 2 100 3 - 4.5-12.4 H ALA 116 - HD3 PRO 58 far 0 100 0 - 6.4-10.4 H GLN 101 - HD3 PRO 58 far 0 97 0 - 7.3-13.4 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.34 A increased from 5.03 A): 6 out of 13 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 94 100 95 100 1.1-6.0 ~843=68, 167/2166=67, 866/2.3=46, ~846=38...(11) HZ PHE 92 + HG3 PRO 58 OK 72 87 83 100 2.9-6.9 169/1.8=87, 170/2.3=81, 168/2.3=81, 116/3.8=64...(9) HE22 GLN 59 + HG3 PRO 358 OK 35 100 55 64 2.9-9.4 4254/2.3=18, ~848=17, 4260/2.3=13, ~846=13...(9) QD PHE 92 + HG3 PRO 58 OK 26 99 28 97 4.8-8.3 ~2170=52, ~156=47, ~157=46, ~2175=42...(8) QD PHE 92 + HG3 PRO 358 OK 25 99 45 55 2.3-10.7 ~2175=15, 164/5.0=10, 152/2.3=9, ~156=8...(10) H LEU 96 + HG3 PRO 358 OK 24 71 43 81 2.0-14.3 3487/4116=48, ~3341=17, 3.0/984=15, 1183/2.3=13...(9) HZ PHE 92 - HG3 PRO 358 poor 16 87 40 45 2.4-9.6 ~2175=15, 116/118=14, ~156=8, ~2170=8...(7) H LEU 96 - HG3 PRO 58 far 0 71 0 - 6.2-11.3 HE22 GLN 107 - HG2 PRO 398 far 0 63 0 - 6.3-22.7 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 7.9-15.7 HE22 GLN 107 - HG3 PRO 358 far 0 97 0 - 8.4-17.2 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-10.1 HZ PHE 92 - HG2 PRO 398 far 0 53 0 - 9.7-19.2 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 1 out of 11 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.7-3.5 836/1.8=91, 834/2.3=75, 832/2.3=71, 5.0=61...(12) H GLN 59 - HG3 PRO 358 far 15 100 15 - 3.3-7.0 H GLY 127 - HG2 PRO 98 far 3 67 5 - 4.5-19.3 H ALA 116 - HG3 PRO 358 far 0 97 0 - 5.3-10.0 H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.3-8.2 H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.5-6.4 H GLN 101 - HG3 PRO 58 far 0 100 0 - 5.5-13.0 H GLN 101 - HG3 PRO 358 far 0 100 0 - 5.9-14.8 H GLN 101 - HG2 PRO 398 far 0 68 0 - 8.0-21.7 H ALA 116 - HG2 PRO 398 far 0 62 0 - 8.3-22.6 H GLY 127 - HG2 PRO 398 far 0 67 0 - 9.8-23.1 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 8 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 358 far 0 89 0 - 5.6-14.2 H GLU 54 + HG2 PRO 98 far 0 67 0 - 6.1-12.7 H GLU 54 + HG2 PRO 398 far 0 67 0 - 6.1-21.0 H GLU 54 + HG3 PRO 358 far 0 99 0 - 6.2-14.6 H GLU 53 + HG3 PRO 58 far 0 89 0 - 6.3-10.5 H GLU 54 + HG3 PRO 58 far 0 99 0 - 7.4-11.5 H GLU 53 + HG2 PRO 98 far 0 55 0 - 9.1-14.9 H GLU 53 + HG2 PRO 398 far 0 55 0 - 10.0-21.8 Violated in 20 structures by 2.20 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 1.3-4.2 46/2.3=95, 230=92, 238/2131=79, 48/3.0=78...(15) QE TYR 52 + HB2 PRO 358 OK 28 97 35 83 3.9-7.8 2179/2.3=25, ~2161=25, 2173/1.8=24, 2160/3.0=24...(11) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 4 out of 8 assignments used, quality = 0.97: HZ PHE 92 + HB2 PRO 58 OK 90 95 95 100 2.1-5.0 168=92, 169/2.3=77, 170/1.8=72, 116/2.3=64...(17) QD PHE 92 + HB2 PRO 58 OK 44 95 48 98 3.0-6.7 3.8/168=52, 2.2/2170=51, ~110=40, ~2175=30...(15) HE22 GLN 59 + HB2 PRO 58 OK 38 98 40 98 3.6-7.2 167/3.9=47, ~843=38, 867/4.9=27, 866/3.0=26...(16) HE22 GLN 59 + HB2 PRO 358 OK 26 98 48 56 1.7-12.3 4254/1.8=14, ~848=13, 167/2172=7, ~846=7...(12) QD PHE 92 - HB2 PRO 358 poor 19 95 20 - 3.2-9.3 HZ PHE 92 - HB2 PRO 358 far 7 95 8 - 3.8-8.9 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 9.5-13.2 HE22 GLN 107 - HB2 PRO 358 far 0 100 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 1.0-4.9 2.2/168=86, 110/2.3=74, 156=70, ~170=64...(27) QE PHE 92 - HB2 PRO 358 poor 15 97 23 68 2.4-7.5 2175/1.8=20, 156=12, 133/3.9=12, 109/2168=11...(14) HD2 HIS 51 - HB2 PRO 358 far 0 76 0 - 9.4-15.5 Violated in 1 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.50 A increased from 5.29 A): 1 out of 4 assignments used, quality = 0.70: H VAL 119 + HB2 PRO 58 OK 70 100 70 100 3.6-7.0 1312/2133=82, 3979/2131=82, 582/2170=45, 584/2136=33...(9) H VAL 119 - HB2 PRO 358 far 0 100 0 - 7.1-11.4 H GLN 91 - HB2 PRO 358 far 0 85 0 - 8.4-16.5 H GLN 91 - HB2 PRO 58 far 0 85 0 - 8.9-13.3 Violated in 16 structures by 0.42 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 3 out of 6 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.4-3.9 3.9=100 H ALA 116 + HB2 PRO 58 OK 47 93 50 100 3.9-7.4 3.0/2136=76, ~2138=62, 2.9/2132=57, ~1621=56...(18) H GLN 59 + HB2 PRO 358 OK 34 100 53 65 1.9-9.8 169/2.3=23, 2176/1.8=16, 834/2155=12, 836/4261=12...(10) H GLN 101 - HB2 PRO 358 far 0 100 0 - 6.1-13.7 H GLN 101 - HB2 PRO 58 far 0 100 0 - 6.2-10.1 H ALA 116 - HB2 PRO 358 far 0 93 0 - 7.1-9.8 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 1.3-5.6 46/2.3=91, 230/1.8=91, 238/2140=75, 48/3.0=75...(17) QE TYR 52 + HB3 PRO 358 OK 42 92 53 88 3.9-9.0 2179/2.3=26, ~2161=26, 2160/3.0=25, 2180/3.0=22...(14) Violated in 1 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.46 A increased from 4.20 A): 4 out of 10 assignments used, quality = 0.98: HZ PHE 92 + HB3 PRO 58 OK 85 87 98 100 1.8-4.8 170=80, 169/2.3=74, 168/1.8=71, 116/2.3=64...(19) HE22 GLN 59 + HB3 PRO 58 OK 57 100 58 99 2.2-6.3 167/3.9=52, ~843=42, 856/2138=34, 1.7/848=34...(18) QD PHE 92 + HB3 PRO 58 OK 54 99 55 99 2.3-6.2 3.8/170=52, 2.2/2175=44, ~110=44, ~2170=41...(17) HE22 GLN 59 + HB3 PRO 358 OK 36 100 53 69 1.5-11.0 1.7/848=19, 854=14, 856/1620=11, 4260/1.8=11...(15) QD PHE 92 - HB3 PRO 358 poor 19 99 28 68 1.5-9.0 6.8/4258=25, 2.2/2175=16, 164/3.9=9, 152=9...(15) HZ PHE 92 - HB3 PRO 358 poor 17 87 20 - 2.5-8.4 H LEU 96 - HB3 PRO 358 poor 16 71 43 54 2.4-13.0 1183/1.8=10, ~3341=10, ~3344=8, ~984=7...(13) H LEU 96 - HB3 PRO 58 far 2 71 3 - 5.0-9.2 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 9.7-13.9 HE22 GLN 107 - HB3 PRO 358 far 0 97 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 0.7-4.3 2.2/170=83, 110/2.3=81, 2170/1.8=73, ~168=68...(25) QE PHE 92 + HB3 PRO 358 OK 35 99 50 71 1.1-7.4 162/1620=16, 109/2173=16, 133/3.9=13, 156/1.8=12...(14) HD2 HIS 51 - HB3 PRO 358 far 0 87 0 - 9.2-16.7 HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 3 out of 7 assignments used, quality = 0.98: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 1.7-3.0 3.9=100 H ALA 116 + HB3 PRO 58 OK 37 100 38 99 3.6-7.0 2.9/2138=74, ~1621=43, ~2136=43, ~1625=33...(18) H GLN 59 + HB3 PRO 358 OK 31 96 53 62 1.4-8.4 169/2.3=18, 2172/1.8=11, 167/4254=10, 165/848=9...(14) H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.1-11.3 H ALA 116 - HB3 PRO 358 far 0 100 0 - 6.7-8.9 H GLN 101 - HB3 PRO 358 far 0 100 0 - 7.3-14.9 H LEU 89 - HB3 PRO 358 far 0 99 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 7 assignments used, quality = 0.00: H ARG 44 + HG2 PRO 40 far 0 100 0 - 5.8-6.9 H GLU 53 + HG2 PRO 58 far 0 79 0 - 6.4-10.7 H GLU 54 + HG2 PRO 358 far 0 96 0 - 6.7-16.0 H GLU 53 + HG2 PRO 358 far 0 79 0 - 7.0-15.2 H GLU 54 + HG2 PRO 58 far 0 96 0 - 8.2-11.2 H ALA 55 + HG2 PRO 58 far 0 64 0 - 8.7-10.7 H ALA 55 + HG2 PRO 358 far 0 64 0 - 9.3-15.3 Violated in 20 structures by 1.75 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 6 assignments used, quality = 0.99: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.7-3.6 2166/1.8=77, 834/2.3=75, 832/2.3=71, 5.0=62...(14) H ALA 116 + HG2 PRO 58 OK 41 97 43 99 4.4-8.2 2.9/1621=58, ~2138=41, ~2136=37, 3.0/3890=35...(15) H GLN 59 - HG2 PRO 358 far 5 98 5 - 3.5-8.3 H GLN 101 - HG2 PRO 358 far 0 99 0 - 5.1-16.3 H ALA 116 - HG2 PRO 358 far 0 97 0 - 6.6-10.6 H GLN 101 - HG2 PRO 58 far 0 99 0 - 7.2-11.8 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HG2 PRO 58 OK 94 96 98 100 3.5-5.7 230/2.3=92, 48/2.3=82, 46/3.8=81, 2160/2.3=53...(13) QE TYR 52 + HG2 PRO 358 OK 48 96 53 96 2.1-10.3 3485/4117=77, ~2161=29, 2160/2.3=27, 2180/2.3=24...(11) Violated in 1 structures by 0.01 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 1.7-4.4 230/3.0=80, 46/3.6=80, 48=71, 238/2145=71...(14) QE TYR 52 + HD2 PRO 358 OK 42 92 53 88 1.7-9.6 ~2161=32, 2160/1.8=29, 2179/2.3=26, 2173/3.0=22...(13) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 3.8-4.2 832=78, 2164/1.8=72, 836/2.3=71, 2166/2.3=61...(10) H GLN 59 - HD2 PRO 358 far 4 78 5 - 4.7-9.6 H GLN 101 - HD2 PRO 358 far 2 92 3 - 5.2-15.7 H GLN 101 - HD2 PRO 58 far 0 92 0 - 5.9-11.8 H ALA 116 - HD2 PRO 358 far 0 99 0 - 6.2-11.7 H ALA 116 - HD2 PRO 58 far 0 99 0 - 6.5-10.0 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 10 assignments used, quality = 0.94: HA GLU 53 + HA GLU 54 OK 84 87 98 100 4.3-4.5 721/3.0=82, 5.4=62, 6.2/101=37, 3.3/2085=34...(13) HA ALA 55 + HA GLU 54 OK 62 63 100 99 4.5-4.9 5.4=62, 3.6/813=53, ~808=44, 2115/2.5=43...(10) HA THR 56 - HA GLU 354 far 2 100 3 - 1.5-17.3 HA ALA 117 - HA GLU 354 far 2 97 3 - 4.1-17.8 HA ALA 55 - HA GLU 354 far 2 63 3 - 4.5-16.3 HA THR 56 - HA GLU 54 far 0 100 0 - 5.8-6.9 HA GLU 53 - HA GLU 354 far 0 87 0 - 6.7-16.1 HA ALA 117 - HA GLU 54 far 0 97 0 - 8.6-13.4 HA GLU 60 - HA GLU 354 far 0 63 0 - 9.2-17.7 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 1.5-3.5 2190/101=51, 2.2/2184=48, 49=44, 232/2.5=39...(14) QE TYR 52 - HA GLU 354 far 2 100 3 - 3.6-10.7 Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 3.0-4.1 2.2/2183=90, 243/3.4=79, ~2193=42, ~2190=42...(17) QD TYR 52 - HA GLU 354 far 2 100 3 - 3.4-11.2 Violated in 0 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 10 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.7-4.1 821=100, 400/2183=56, 825/3.4=54, 4.6/813=50...(14) HE21 GLN 101 - HA GLU 354 far 7 100 8 - 5.0-18.8 H GLY 57 - HA GLU 354 far 2 100 3 - 4.9-13.9 HE21 GLN 59 - HA GLU 354 far 2 100 3 - 5.4-15.8 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 5.8-11.8 H ALA 95 - HA GLU 354 far 0 100 0 - 6.7-17.6 H LEU 122 - HA GLU 354 far 0 63 0 - 8.0-17.4 H LEU 122 - HA GLU 54 far 0 63 0 - 8.4-12.3 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 8.9-11.6 H ALA 95 - HA GLU 54 far 0 100 0 - 9.1-11.7 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 3 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.4-4.7 813=99, 154/3.6=75, 4.6/821=61, 3.6/2117=59...(12) H THR 56 - HA GLU 354 far 2 99 3 - 3.9-15.6 H HIS 51 - HA GLU 54 far 0 90 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.3-2.8 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 2.8-3.5 3.6=100 H GLU 53 - HA GLU 54 far 2 83 3 - 4.4-5.6 H ALA 55 - HA GLU 354 far 0 63 0 - 5.6-15.9 H GLU 54 - HA GLU 354 far 0 98 0 - 6.1-15.3 H GLU 53 - HA GLU 354 far 0 83 0 - 7.3-16.3 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 1 out of 19 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.5-3.1 101=100, 3.0/1344=39, 2183/2190=32, 3.6/809=27...(12) HD2 PRO 97 - QG GLU 54 poor 12 95 30 44 2.8-5.2 3426/2191=17, 49/2190=16, 1.8/3380=10, 719/1344=4...(7) HD3 PRO 98 - QG GLU 354 far 10 100 10 - 2.0-17.1 HD3 PRO 98 - HG3 GLU 414 far 2 99 3 - 3.6-24.3 HD3 PRO 58 - QG GLU 354 far 2 90 3 - 3.6-14.4 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 3.8-8.6 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 4.1-13.1 HA GLU 54 - QG GLU 354 far 0 100 0 - 4.6-12.9 HD2 PRO 97 - HG3 GLU 414 far 0 93 0 - 4.7-19.3 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.2-8.5 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 5.2-16.6 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 5.3-6.6 QA GLY 128 - QG GLU 354 far 0 99 0 - 5.5-23.5 QA GLY 128 - QG GLU 54 far 0 99 0 - 5.9-18.0 HA2 GLY 110 - HG3 GLU 414 far 0 94 0 - 6.0-25.5 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 6.2-9.1 HD3 PRO 112 - HG3 GLU 414 far 0 69 0 - 7.9-19.5 HD3 PRO 58 - HG3 GLU 414 far 0 89 0 - 8.6-17.2 HD3 PRO 58 - HG3 GLU 114 far 0 89 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 20 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 far 17 96 18 - 1.9-5.9 HB3 PRO 97 - HG3 GLU 414 far 2 94 3 - 3.0-22.0 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 3.3-23.1 QB GLU 99 - QG GLU 54 far 0 76 0 - 3.4-8.4 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 3.5-15.3 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 4.0-7.1 QB GLU 99 - QG GLU 354 far 0 76 0 - 5.0-13.9 QB GLU 54 - QG GLU 354 far 0 100 0 - 5.0-11.9 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 5.7-10.7 HB3 GLU 60 - HG3 GLU 414 far 0 85 0 - 5.9-20.5 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 6.5-17.3 HB2 GLU 113 - HG3 GLU 414 far 0 98 0 - 7.0-20.4 QB GLU 99 - HG3 GLU 414 far 0 74 0 - 7.6-20.6 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 7.6-13.1 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.5-11.3 HG LEU 93 - QG GLU 54 far 0 68 0 - 9.2-14.5 HG LEU 93 - QG GLU 354 far 0 68 0 - 9.4-19.1 HB2 ARG 103 - HG3 GLU 414 far 0 64 0 - 9.9-22.9 HB2 ARG 103 - HG3 GLU 114 far 0 64 0 - 10.0-13.1 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 4 assignments used, quality = 0.99: QE TYR 52 + QG GLU 54 OK 99 100 100 99 1.8-3.8 2.2/243=68, 2183/101=59, 232/2.1=46, 231=33...(17) QE TYR 52 - QG GLU 354 far 0 100 0 - 5.2-10.0 QE TYR 52 - HG3 GLU 414 far 0 99 0 - 9.7-15.9 QE TYR 52 - HG3 GLU 114 far 0 99 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.93 A increased from 4.38 A): 1 out of 3 assignments used, quality = 0.90: QD TYR 52 + QG GLU 54 OK 90 90 100 100 1.8-5.1 2.2/2190=93, 243=75, 2184/101=62, ~2193=53...(17) QD TYR 52 - QG GLU 354 far 2 90 3 - 4.8-11.3 QD TYR 52 - HG3 GLU 414 far 0 89 0 - 9.4-16.7 Violated in 1 structures by 0.01 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.98: H GLU 54 + QG GLU 54 OK 94 96 100 98 1.7-2.0 1344=82, 3.0/101=66, 4.6/809=28, 721/6.2=21...(9) H ALA 55 + QG GLU 54 OK 68 71 98 98 2.9-4.2 4.4=59, 3.6/101=56, 808/2.1=48, 4.6/1344=34...(13) H GLU 53 - QG GLU 54 far 2 76 3 - 4.0-6.0 H ALA 55 - QG GLU 354 far 2 71 3 - 4.2-14.8 H GLU 54 - QG GLU 354 far 0 96 0 - 6.7-14.7 H GLU 53 - QG GLU 354 far 0 76 0 - 7.7-15.6 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 3.4-4.3 2190/2.1=92, 2183/2.5=92, ~243=75, ~2191=54...(14) QE TYR 52 - QB GLU 354 far 2 99 3 - 4.6-10.3 Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.6-2.9 3.3=100 H ALA 55 + QB GLU 54 OK 69 71 100 97 2.6-3.8 4.0=78, 2.9/2115=43, 809/2.1=39, ~2117=22...(10) H ALA 55 - QB GLU 354 far 0 71 0 - 5.4-15.5 H GLU 53 - QB GLU 54 far 0 76 0 - 5.4-6.5 H GLU 54 - QB GLU 354 far 0 96 0 - 6.7-14.9 H GLU 53 - QB GLU 354 far 0 76 0 - 8.2-16.2 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 5.27 A increased from 4.69 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 2.5-5.1 3.1/2198=89, 2.1/2196=71, 4.4/877=63, 4208/2197=45...(24) QD2 LEU 62 + HA GLN 359 OK 52 100 53 100 3.0-7.1 4214=93, 4218/3.0=84, 2.1/2196=26, 4208/2197=20...(21) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.2-8.5 Violated in 2 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 1.6-4.0 3.1/2198=61, 889/877=42, 2290=37, 4308/2.9=35...(24) QD1 LEU 62 + HA GLN 359 OK 36 99 38 96 1.5-6.8 2.1/4214=80, ~4218=34, 2208/3.7=11, 842/3.0=10...(22) Violated in 1 structures by 0.02 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 4.45 A increased from 3.95 A): 2 out of 7 assignments used, quality = 0.68: QB ALA 116 + HA GLN 59 OK 57 60 95 100 0.9-4.5 4137/2.5=55, 2205/1316=38, 2206/3.7=33, 4301/2196=32...(25) QB ALA 116 + HA GLN 359 OK 25 60 45 92 3.2-6.7 4208/4214=60, 4135/3.0=47, 2206/3.7=24, 2205/2203=20...(12) HG3 GLN 91 - HA GLN 359 far 5 100 5 - 4.8-17.0 QG2 THR 56 - HA GLN 59 far 0 99 0 - 5.9-6.9 QG2 THR 56 - HA GLN 359 far 0 99 0 - 6.5-11.4 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 8.0-13.5 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 8.7-12.3 Violated in 3 structures by 0.08 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.90: HB2 LEU 62 + HA GLN 59 OK 90 99 93 98 2.3-4.5 1874=60, 883/877=48, 3.1/2196=39, 838/2.9=32...(15) HB2 LEU 62 - HA GLN 359 far 5 99 5 - 2.0-10.1 QB ARG 48 - HA ARG 46 far 2 37 5 - 4.3-5.6 HB2 LEU 45 - HA ARG 46 far 0 57 0 - 5.0-5.6 HG LEU 89 - HA GLN 359 far 0 63 0 - 6.7-17.2 HG LEU 89 - HA GLN 59 far 0 63 0 - 7.7-13.9 HG3 PRO 109 - HA GLN 359 far 0 97 0 - 7.8-16.8 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 8.1-13.2 QB ARG 48 - HA ARG 346 far 0 37 0 - 8.9-23.3 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 9.1-16.5 HG3 ARG 103 - HA GLN 59 far 0 90 0 - 9.7-18.6 Violated in 4 structures by 0.14 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 10 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 3.2-3.9 4.4=100 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 5.6-18.9 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.9-6.5 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 6.5-8.9 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 6.6-15.4 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 8.4-11.8 QD ARG 103 - HA GLN 359 far 0 100 0 - 8.6-20.6 QD ARG 103 - HA GLN 59 far 0 100 0 - 8.7-17.5 HB2 PHE 47 - HA GLN 359 far 0 73 0 - 8.9-19.2 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 8.9-12.9 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 7 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 59 - QB GLN 359 far 0 100 0 - 3.8-8.2 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 4.6-10.5 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 5.3-10.7 QG GLN 107 - QB GLN 59 far 0 99 0 - 7.6-14.7 QB GLU 90 - QB GLN 359 far 0 68 0 - 8.0-17.8 QG GLN 107 - QB GLN 359 far 0 99 0 - 9.2-15.7 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 16 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 QB GLN 59 - HG2 GLN 359 far 2 100 3 - 3.5-8.4 HB2 GLU 60 - HG2 GLN 359 far 2 92 3 - 3.4-13.3 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 4.5-14.5 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 4.9-7.4 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 5.5-13.9 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 5.5-10.8 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 5.8-15.9 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 5.9-19.7 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 6.7-21.3 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 8.2-15.6 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 8.3-18.8 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 9.0-16.8 QB GLN 105 - HG2 GLN 359 far 0 90 0 - 9.3-23.2 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 9.7-15.0 QB GLU 67 - HG2 GLN 359 far 0 97 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 1 out of 17 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 3.8-7.1 QB GLN 59 - HG3 GLN 359 far 0 100 0 - 3.8-8.2 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 3.9-14.0 HB2 GLU 60 - HG3 GLN 359 far 0 92 0 - 4.0-13.4 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 5.2-9.6 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 5.7-19.4 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 6.3-21.0 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 6.4-12.6 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 6.6-15.7 QB GLU 67 - HG3 GLN 59 far 0 97 0 - 8.5-14.2 QB GLN 105 - HG3 GLN 359 far 0 90 0 - 8.7-23.0 QG GLU 90 - HG3 GLN 359 far 0 60 0 - 9.1-21.9 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 9.1-19.0 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 9.7-15.2 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 9.8-14.6 HG3 PRO 98 - HG3 GLN 359 far 0 98 0 - 9.9-26.5 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.63 A increased from 3.42 A): 1 out of 11 assignments used, quality = 1.00: HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-3.7 1316=100, 2.9/2219=36, ~835=35, 3.6/2220=35...(12) HA GLN 59 - HG3 GLN 359 far 17 100 18 - 1.9-10.1 HA PRO 112 - HG3 GLN 359 far 2 85 3 - 3.4-15.9 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 5.1-17.5 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 5.4-18.0 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 6.8-10.7 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 7.5-13.1 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 7.7-21.9 HA GLN 105 - HG3 GLN 359 far 0 95 0 - 8.0-24.0 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 8.3-11.9 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 8.8-12.8 Violated in 1 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 4.23 A increased from 3.56 A): 1 out of 16 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.3-4.2 3.7=100 HA GLN 59 - HG2 GLN 359 poor 11 97 23 51 3.0-10.5 2197/2206=12, 2.9/2223=10, 2196/2208=9, 867/3.5=7...(12) HA PHE 92 - HG2 GLN 359 far 8 65 13 - 3.9-17.2 HA PRO 112 - HG2 GLN 359 far 5 93 5 - 4.0-16.3 HA ALA 115 - HG2 GLN 359 far 2 60 3 - 4.7-17.5 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 6.0-12.1 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 6.5-12.9 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 6.6-18.8 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 7.3-13.0 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 7.4-19.7 HA GLN 105 - HG2 GLN 359 far 0 99 0 - 8.4-24.3 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 8.4-14.1 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 8.6-16.9 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 8.8-22.1 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 9.3-16.5 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 2 out of 6 assignments used, quality = 0.68: QB ALA 116 + HG3 GLN 59 OK 55 85 65 99 3.4-5.1 4137/2.5=70, 2206/1.8=43, 1622=39, 850/3.5=38...(19) QB ALA 116 + HG3 GLN 359 OK 29 85 43 81 1.9-9.6 4135/4.9=34, 2206/1.8=31, 1622=21, 850/3.5=15...(14) QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 4.7-13.6 QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 4.8-7.8 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 6.9-19.7 HG3 GLN 91 - HG3 GLN 59 far 0 95 0 - 9.6-14.7 Violated in 15 structures by 0.77 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.62: QB ALA 116 + HG2 GLN 59 OK 44 85 53 99 2.9-6.3 4137/2.5=72, 2205/1.8=51, 850/3.5=39, 2197/3.7=31...(16) QB ALA 116 + HG2 GLN 359 OK 32 85 48 80 1.5-9.7 4135/835=46, 2205/1.8=27, 850/3.5=15, 2197/3.7=13...(11) QG2 THR 56 - HG2 GLN 359 far 7 89 8 - 3.6-14.0 QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 5.8-7.9 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 5.9-20.4 Violated in 15 structures by 1.11 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 5.50 A increased from 4.65 A): 2 out of 2 assignments used, quality = 0.74: QD1 LEU 62 + HG3 GLN 59 OK 65 68 98 98 2.6-5.7 2208/1.8=54, 852/3.5=44, 2196/1316=41, 857/3.5=37...(12) QD1 LEU 62 + HG3 GLN 359 OK 26 68 45 84 1.0-9.8 2208/1.8=40, 857/3.5=20, 852/3.5=19, 4301/2205=18...(12) Violated in 3 structures by 0.08 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.27: QD1 LEU 62 + HG2 GLN 59 OK 27 68 43 94 3.9-6.5 2207/1.8=45, 852/3.5=34, 2196/3.7=34, 842/835=31...(9) QD1 LEU 62 - HG2 GLN 359 poor 20 68 40 73 1.9-10.2 4301/2206=18, 2207/1.8=18, 857/3.5=16, 852/3.5=15...(13) Violated in 14 structures by 0.85 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 9 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.5-2.7 2.9=100 H ALA 116 + HA GLN 59 OK 43 96 48 94 3.2-7.9 976/2.5=32, 2.9/2197=32, ~4137=30, 978/2196=25...(20) H GLN 59 - HA GLN 359 far 2 100 3 - 1.8-7.4 H ALA 116 - HA GLN 359 far 0 96 0 - 5.5-10.8 H LEU 89 - HA GLN 359 far 0 93 0 - 7.0-15.6 H LEU 68 - HA ARG 46 far 0 43 0 - 7.7-10.3 H LEU 89 - HA GLN 59 far 0 93 0 - 8.9-12.0 H LEU 68 - HA ARG 346 far 0 43 0 - 9.0-22.0 H GLN 101 - HA GLN 359 far 0 100 0 - 9.5-18.3 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.2-3.6 3.6=100 H GLU 60 - HA GLN 359 far 2 99 3 - 3.7-8.8 H CYS 69 - HA ARG 46 far 0 47 0 - 8.3-10.6 H GLN 105 - HA GLN 359 far 0 100 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 2 out of 9 assignments used, quality = 0.98: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-2.9 3.2=100 H ALA 116 + QB GLN 59 OK 41 99 43 96 2.9-9.2 2.9/4137=57, 976=45, 533/1292=36, 2209/2.5=15...(19) H ALA 116 - QB GLN 359 far 5 99 5 - 3.5-10.8 H GLN 59 - QB GLN 359 far 5 97 5 - 2.0-8.1 H LEU 89 - QB GLN 359 far 0 99 0 - 6.9-15.7 H GLN 101 - QB GLN 359 far 0 100 0 - 7.2-17.5 H LEU 68 - QB GLN 359 far 0 95 0 - 8.6-18.1 H LEU 89 - QB GLN 59 far 0 99 0 - 9.3-12.8 H GLN 101 - QB GLN 59 far 0 100 0 - 9.7-14.6 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 5 assignments used, quality = 0.97: H GLU 60 + QB GLN 59 OK 97 100 100 97 1.5-3.4 4.0=66, 4.7/837=34, 2220/2.5=28, 2224/2.5=20...(15) H GLU 60 - QB GLN 359 far 5 100 5 - 4.0-9.3 H GLN 105 - QB GLN 359 far 0 100 0 - 8.5-19.2 H GLN 105 - QB GLN 59 far 0 100 0 - 9.1-16.4 H CYS 69 - QB GLN 359 far 0 97 0 - 9.4-18.5 Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 2 out of 8 assignments used, quality = 0.99: H ALA 61 + QB GLN 59 OK 98 98 100 100 3.7-5.1 174/2212=85, 162/3.2=60, 872/5.4=48, 173/2214=48...(13) H ALA 117 + QB GLN 59 OK 39 83 48 99 1.8-9.9 1659/4137=87, 1292=75, 631/976=37, 1290/5.4=29...(10) H ALA 61 - QB GLN 359 poor 13 98 53 26 2.6-10.8 173/2214=7, ~1604=7, ~1672=5, 6.7/2275=4...(6) H GLY 94 - QB GLN 359 poor 5 100 23 23 3.0-17.2 438/2214=8, 435/2.5=4, 162/3.2=3, 1659/4137=2...(7) H ALA 117 - QB GLN 359 far 4 83 5 - 4.9-10.7 H ARG 123 - QB GLN 59 far 0 73 0 - 7.6-14.7 H GLY 94 - QB GLN 59 far 0 100 0 - 8.1-12.8 H ARG 123 - QB GLN 359 far 0 73 0 - 9.2-16.1 Violated in 2 structures by 0.01 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 6 assignments used, quality = 0.97: H LEU 62 + QB GLN 59 OK 97 100 98 100 4.1-5.3 877/2.5=82, 175/2212=66, 161/3.2=45, 173/6.5=42...(15) H LEU 93 - QB GLN 359 poor 18 98 35 51 3.5-16.0 161/3.2=14, 2215/2.5=13, 1661/4137=11, 439/3.9=8...(10) H LEU 62 - QB GLN 359 poor 14 100 53 27 2.0-11.0 889/2275=7, 881=6, 880/2.5=6, 173/2213=5...(6) H GLN 64 - QB GLN 359 far 5 100 5 - 5.1-12.8 H GLN 64 - QB GLN 59 far 5 100 5 - 5.3-7.7 H LEU 93 - QB GLN 59 far 0 98 0 - 5.8-12.4 Violated in 2 structures by 0.02 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 8 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.0-3.8 877=87, 883/2198=61, 175/3.6=45, 2214/2.5=35...(21) H LEU 93 - HA GLN 359 poor 18 92 38 51 2.2-15.8 1173/4214=20, 161/3.0=9, 2214/2.5=6, 442=6...(16) H LEU 62 - HA GLN 359 far 15 100 15 - 3.4-10.2 H LEU 93 - HA GLN 59 far 5 92 5 - 4.4-11.3 H LEU 45 - HA ARG 46 far 0 55 0 - 4.8-5.4 H GLN 64 - HA GLN 59 far 0 97 0 - 5.1-7.9 H GLN 64 - HA GLN 359 far 0 97 0 - 7.3-12.1 H GLN 64 - HA ARG 346 far 0 53 0 - 8.8-23.8 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 5.06 A increased from 4.50 A): 2 out of 11 assignments used, quality = 0.93: H ALA 63 + HA GLN 59 OK 88 90 98 100 3.8-5.6 1878/2198=70, 176/877=70, 389/5.4=47, 5.1/2196=41...(11) H ALA 117 + HA GLN 59 OK 42 90 48 98 3.2-9.3 1292/2.5=81, 3.6/2197=48, 1290/4.9=35, 1299/2196=34...(9) H HIS 51 - HA GLN 359 far 4 85 5 - 5.3-19.3 H ALA 63 - HA GLN 359 far 2 90 3 - 5.2-10.2 H GLU 90 - HA GLN 359 far 0 100 0 - 6.1-17.6 H ALA 117 - HA GLN 359 far 0 90 0 - 7.2-11.0 H HIS 51 - HA GLN 59 far 0 85 0 - 8.1-13.3 H HIS 51 - HA ARG 46 far 0 43 0 - 8.7-10.4 H THR 56 - HA GLN 59 far 0 63 0 - 9.2-10.5 H THR 56 - HA GLN 359 far 0 63 0 - 9.6-15.1 H GLU 90 - HA GLN 59 far 0 100 0 - 9.6-13.7 Violated in 1 structures by 0.02 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 7 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-4.1 3.5=100 QD PHE 92 - HG3 GLN 359 poor 18 95 50 39 1.4-13.6 164/4.9=7, 152/2.5=7, 108/3.7=7, ~159=5...(12) HZ PHE 92 - HG3 GLN 359 poor 9 95 35 28 3.0-14.2 176/2205=16, 176/1622=6, ~159=5, 2301/2207=1 HE22 GLN 59 - HG3 GLN 359 far 2 98 3 - 4.4-9.9 QD PHE 92 - HG3 GLN 59 far 2 95 3 - 4.5-8.5 HZ PHE 92 - HG3 GLN 59 far 0 95 0 - 5.6-8.3 H PHE 50 - HG3 GLN 359 far 0 97 0 - 8.5-22.8 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 10 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-4.1 3.5=100 H ALA 95 - HG3 GLN 359 far 16 89 18 - 3.4-19.5 HE21 GLN 59 - HG3 GLN 359 far 0 95 0 - 5.1-9.6 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 5.2-9.5 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 5.3-21.8 H GLY 57 - HG3 GLN 59 far 0 92 0 - 5.5-9.5 H GLY 57 - HG3 GLN 359 far 0 92 0 - 6.4-15.6 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 6.9-15.0 H ALA 95 - HG3 GLN 59 far 0 89 0 - 8.9-13.4 H LEU 122 - HG3 GLN 59 far 0 93 0 - 9.7-14.5 Violated in 1 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 4.42 A increased from 3.72 A): 1 out of 6 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.4-4.5 2.9/1316=78, 835/1.8=75, 837/2.5=73, 4.9=73...(13) H GLN 59 - HG3 GLN 359 poor 16 78 43 48 3.6-10.3 2223/1.8=13, 840/1622=8, 163/3.5=7, 169/7.0=5...(12) H ALA 116 - HG3 GLN 359 far 7 99 8 - 3.3-14.2 H ALA 116 - HG3 GLN 59 far 0 99 0 - 5.6-9.0 H GLN 101 - HG3 GLN 359 far 0 92 0 - 6.7-21.2 H LEU 89 - HG3 GLN 359 far 0 100 0 - 8.2-18.9 Violated in 1 structures by 0.01 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.65 A increased from 4.14 A): 1 out of 3 assignments used, quality = 0.87: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 1.9-5.0 4.9=87, 3.6/1316=74, 2212/2.5=66, 4.7/2219=41...(11) H GLU 60 - HG3 GLN 359 poor 20 87 23 - 3.3-11.8 H GLN 105 - HG3 GLN 359 far 0 85 0 - 8.2-23.3 Violated in 4 structures by 0.06 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 8 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.8-4.0 3.5=100 QD PHE 92 - HG2 GLN 359 poor 16 95 50 34 1.8-14.2 164/835=8, 152/2.5=7, 108/3.7=6, ~159=5...(9) HE22 GLN 59 - HG2 GLN 359 far 7 98 8 - 4.7-10.1 HZ PHE 92 - HG2 GLN 359 poor 6 95 25 25 2.8-14.5 176/2206=18, ~159=5, 2301/2208=2 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 5.8-9.4 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 5.8-9.2 H PHE 50 - HG2 GLN 359 far 0 97 0 - 8.4-23.4 HE22 GLN 107 - HG2 GLN 359 far 0 100 0 - 9.6-23.0 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 10 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.2-4.0 3.5=100 H ALA 95 - HG2 GLN 359 far 11 89 13 - 4.0-19.5 HE21 GLN 59 - HG2 GLN 359 far 5 95 5 - 4.3-9.8 H GLY 57 - HG2 GLN 359 far 0 92 0 - 5.2-16.4 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 5.9-21.7 H GLY 57 - HG2 GLN 59 far 0 92 0 - 6.5-9.7 HE21 GLN 64 - HG2 GLN 359 far 0 81 0 - 6.6-16.4 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 6.8-10.0 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.4-14.5 H LEU 122 - HG2 GLN 359 far 0 93 0 - 9.0-19.1 Violated in 2 structures by 0.01 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.51 A increased from 3.80 A): 1 out of 7 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 2.7-4.3 4.9=77, 2219/1.8=66, 837/2.5=60, ~1316=54...(13) H GLN 59 - HG2 GLN 359 poor 13 63 45 46 2.9-11.1 2219/1.8=13, 1662/2206=8, 2.9/2204=7, 842/2208=6...(10) H ALA 116 - HG2 GLN 359 far 7 96 8 - 1.9-14.3 H ALA 116 - HG2 GLN 59 far 2 96 3 - 4.8-10.3 H GLN 101 - HG2 GLN 359 far 0 81 0 - 7.3-21.4 H LEU 89 - HG2 GLN 359 far 0 97 0 - 9.1-19.6 H LEU 89 - HG2 GLN 59 far 0 97 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.58 A increased from 4.31 A): 1 out of 5 assignments used, quality = 0.67: H GLU 60 + HG2 GLN 59 OK 67 73 93 98 3.4-5.7 4.9=82, 4.7/835=50, 2212/2.5=46, 2250/7.2=25...(9) H GLU 60 - HG2 GLN 359 lone 3 73 30 15 3.8-11.3 4.7/2223=8, 3.6/2204=6, 1671/8.2=1 H LEU 65 - HG2 GLN 359 far 0 68 0 - 6.0-17.0 H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.5-11.7 H GLN 105 - HG2 GLN 359 far 0 71 0 - 8.5-23.5 Violated in 5 structures by 0.13 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 11 assignments used, quality = 0.71: QB ALA 63 + HA GLU 60 OK 71 97 95 77 1.7-4.0 900/389=39, 2234/3.0=36, 863/3.0=24, 911/2247=13...(6) QG ARG 74 - HA GLU 67 far 0 54 0 - 4.4-8.8 QB ALA 63 - HA GLU 360 far 0 97 0 - 6.3-10.1 QB ALA 63 - HA GLU 67 far 0 86 0 - 6.5-8.5 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 7.0-18.8 QB ALA 63 - HA GLU 367 far 0 86 0 - 7.5-14.0 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 9.4-13.1 QG ARG 74 - HA GLU 367 far 0 54 0 - 9.8-15.9 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 10.0-19.3 Violated in 2 structures by 0.05 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.07 A increased from 3.43 A): 1 out of 17 assignments used, quality = 0.98: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.2-4.1 3.7=100 HA THR 56 - HG3 GLU 60 far 12 81 15 - 3.1-5.6 HA2 GLY 57 - HG3 GLU 60 far 7 73 10 - 3.2-6.7 HA GLU 53 - HG3 GLU 360 far 2 100 3 - 4.6-17.3 HA ALA 117 - HG3 GLU 360 far 2 98 3 - 4.3-16.7 HA ALA 117 - QG GLU 399 far 2 86 3 - 4.0-18.1 HA2 GLY 57 - HG3 GLU 360 far 2 73 3 - 4.3-13.9 HA GLU 60 - HG3 GLU 360 far 0 98 0 - 4.7-13.4 HA GLU 53 - QG GLU 99 far 0 90 0 - 5.4-10.1 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 6.3-9.1 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 6.4-16.0 HA THR 56 - HG3 GLU 360 far 0 81 0 - 6.5-16.4 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 7.3-12.1 HA THR 56 - QG GLU 399 far 0 67 0 - 7.6-19.2 HA GLU 53 - QG GLU 399 far 0 90 0 - 8.4-15.8 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 8.4-14.3 HA ALA 117 - QG GLU 99 far 0 86 0 - 9.8-12.4 Violated in 2 structures by 0.01 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 60 + HG2 GLU 60 OK 99 100 100 99 2.0-3.4 135=91, 3.0/2245=36, 134/3.0=32, ~860=29...(14) HA2 GLY 57 - HG2 GLU 60 far 2 87 3 - 3.6-7.9 HA THR 56 - HG2 GLU 60 far 2 65 3 - 2.8-6.8 HA GLU 60 - HG2 GLU 360 far 0 100 0 - 4.9-13.6 HA ALA 117 - HG2 GLU 360 far 0 92 0 - 5.1-16.6 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 5.6-13.7 HA GLU 53 - HG2 GLU 360 far 0 99 0 - 5.9-18.2 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 6.5-9.8 HA THR 56 - HG2 GLU 360 far 0 65 0 - 7.2-16.3 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 8.4-14.3 Violated in 3 structures by 0.06 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-2.8 3.0=100 HA THR 56 - HB3 GLU 60 far 5 65 8 - 3.6-5.4 HA GLU 67 - HB2 GLU 81 far 2 88 3 - 3.3-17.3 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.2-7.3 HA GLU 53 - HB3 GLU 360 far 0 99 0 - 4.2-18.7 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 4.4-15.8 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 4.8-17.6 HA GLU 60 - HB3 GLU 360 far 0 100 0 - 6.0-12.2 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 6.1-14.8 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 7.0-12.7 HA THR 56 - HB3 GLU 360 far 0 65 0 - 7.2-16.3 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.6-2.5 1765=79, 2231/1.8=73, 2233/3.0=57, 2236/3.0=57...(18) QG2 THR 56 - HG3 GLU 360 far 5 97 5 - 2.9-11.9 HG3 GLN 91 - HG3 GLU 360 far 0 93 0 - 5.8-18.9 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.1-9.9 QG2 THR 56 - QG GLU 399 far 0 85 0 - 7.2-14.8 QG2 THR 56 - QG GLU 99 far 0 85 0 - 7.2-10.4 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 8.0-14.5 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 8.7-14.0 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 7 assignments used, quality = 0.29: HG12 ILE 100 + QG GLU 99 OK 29 90 35 94 2.4-4.8 3492/243=45, 3.2/1613=30, 1.8/3475=25, 3482/6.2=20...(13) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 4.9-8.7 HG12 ILE 100 - HG3 GLU 360 far 0 100 0 - 7.3-19.1 HB3 LEU 122 - QG GLU 399 far 0 83 0 - 7.8-15.9 HG12 ILE 100 - QG GLU 399 far 0 90 0 - 8.4-13.4 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.4-12.3 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 9.6-13.2 Violated in 19 structures by 1.03 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.95: QG2 THR 56 + HG2 GLU 60 OK 95 97 98 100 2.1-4.0 1765/1.8=77, 2233/3.0=58, 2236/3.0=58, ~2105=41...(15) QG2 THR 56 - HG2 GLU 360 far 2 97 3 - 3.2-11.4 HG3 GLN 91 - HG2 GLU 360 far 2 93 3 - 4.3-18.8 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 6.7-14.5 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 6.8-9.3 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 7.7-13.9 Violated in 2 structures by 0.04 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 + HG2 GLU 60 far 0 97 0 - 7.0-10.9 HG12 ILE 100 + HG2 GLU 360 far 0 100 0 - 8.3-19.8 HG12 ILE 100 + HG2 GLU 60 far 0 100 0 - 9.4-14.5 QG ARG 66 + HG2 GLU 360 far 0 97 0 - 9.8-14.3 Violated in 20 structures by 4.44 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 7 assignments used, quality = 0.95: QG2 THR 56 + HB3 GLU 60 OK 95 97 98 100 2.0-4.3 2236/1.8=74, 1767=59, 1765/3.0=58, 2231/3.0=57...(19) QG2 THR 56 - HB3 GLU 360 far 0 97 0 - 4.8-12.2 HG3 GLN 91 - HB3 GLU 360 far 0 93 0 - 5.0-20.5 HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 7.0-15.0 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 7.1-9.7 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 8.8-17.5 Violated in 5 structures by 0.05 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 11 assignments used, quality = 0.00: QB ALA 63 - HB3 GLU 60 poor 16 68 30 79 3.7-5.8 2225/3.0=50, 863/862=25, ~389=21, 917/916=20 QG ARG 66 - HB2 GLU 81 far 6 85 8 - 3.3-14.1 QG ARG 74 - HB2 GLU 81 far 2 92 3 - 4.1-13.6 QB ALA 63 - HB3 GLU 360 far 0 68 0 - 7.1-11.2 QG ARG 66 - HB2 GLU 381 far 0 85 0 - 7.6-15.2 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.2-12.0 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 8.2-17.0 QB ALA 63 - HB2 GLU 381 far 0 63 0 - 9.1-18.0 QG ARG 74 - HB2 GLU 381 far 0 92 0 - 9.2-18.0 HG12 ILE 100 - HB3 GLU 60 far 0 100 0 - 9.9-14.3 Violated in 19 structures by 0.73 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 4.09 A increased from 3.63 A): 1 out of 17 assignments used, quality = 0.80: QG ARG 66 + QB GLU 67 OK 80 86 95 99 2.7-4.2 953/951=61, 5.5=40, 2456/2.5=39, 2459/2.5=39...(17) QB ALA 63 - QB GLU 67 poor 16 64 25 - 4.2-7.1 QB ALA 63 - HB3 GLN 64 poor 10 31 33 - 4.3-5.2 QB ALA 63 - HB2 GLU 60 far 7 68 10 - 4.2-6.1 QG ARG 66 - HB3 GLN 64 far 2 45 5 - 4.3-7.5 ?HB3 LEU 73 - QB GLU 367 far 1 48 3 - 4.3-18.4 QB ALA 63 - HB3 GLN 364 far 0 31 0 - 5.4-13.1 QG ARG 74 - QB GLU 67 far 0 93 0 - 5.8-9.6 QB ALA 63 - HB2 GLU 360 far 0 68 0 - 6.2-10.9 QB ALA 63 - QB GLU 367 far 0 64 0 - 6.6-12.1 QG ARG 66 - QB GLU 367 far 0 86 0 - 7.1-10.7 QG ARG 66 - HB3 GLN 364 far 0 45 0 - 8.0-13.9 QG ARG 74 - QB GLU 367 far 0 93 0 - 8.4-15.7 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.6-12.3 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 8.9-13.1 HG12 ILE 100 - HB2 GLU 360 far 0 100 0 - 9.1-18.2 Violated in 3 structures by 0.11 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 19 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.7-3.3 2233/1.8=75, 1765/3.0=59, 2231/3.0=58, 894/891=44...(17) QG2 THR 56 - HB2 GLU 360 far 2 97 3 - 4.3-10.7 HG3 GLN 91 - HB3 GLN 364 far 2 48 5 - 4.2-17.2 HG3 GLN 91 - QB GLU 367 far 2 89 3 - 4.2-16.6 ?HB3 LEU 73 - QB GLU 367 far 2 84 3 - 4.3-18.4 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 4.8-13.0 HG3 GLN 91 - HB2 GLU 360 far 0 93 0 - 5.5-19.3 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 5.9-7.9 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 6.2-13.8 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.4-9.2 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.9-12.4 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 6.9-10.0 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.0-11.4 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 7.8-14.2 QG2 THR 56 - HB3 GLN 364 far 0 52 0 - 8.8-14.9 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.1-12.0 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 9.4-14.1 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 9.7-15.3 Violated in 2 structures by 0.02 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 8 assignments used, quality = 0.97: HE22 GLN 64 + HG3 GLU 60 OK 97 100 98 100 2.9-4.7 1.7/914=91, 923=81, ~2242=70, 925/3.0=60...(10) H PHE 50 - HG3 GLU 360 far 0 65 0 - 5.8-21.3 HZ PHE 92 - HG3 GLU 360 far 0 73 0 - 6.3-15.4 HE22 GLN 64 - HG3 GLU 360 far 0 100 0 - 7.3-17.4 HZ PHE 92 - QG GLU 399 far 0 60 0 - 8.5-13.4 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 8.6-11.7 H PHE 50 - HG3 GLU 60 far 0 65 0 - 8.7-14.2 HZ PHE 92 - QG GLU 99 far 0 60 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.97: HE21 GLN 64 + HG3 GLU 60 OK 97 100 98 100 2.3-4.2 914=93, 2242/1.8=80, 1.7/2237=63, 916/3.0=59...(10) H LEU 122 - QG GLU 399 far 2 86 3 - 4.8-16.6 H LEU 122 - QG GLU 99 far 0 86 0 - 6.2-9.1 HE21 GLN 64 - HG3 GLU 360 far 0 100 0 - 6.5-16.1 Violated in 1 structures by 0.00 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.57 A increased from 4.06 A): 1 out of 5 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 2.1-4.7 862/3.0=85, 2245/1.8=80, 2250/3.0=76, 5.1=71...(18) H GLU 60 - HG3 GLU 360 far 2 100 3 - 4.1-12.6 H GLN 105 - QG GLU 99 far 0 89 0 - 8.5-9.7 H GLN 105 - QG GLU 399 far 0 89 0 - 9.2-18.6 H GLU 60 - QG GLU 399 far 0 90 0 - 9.7-17.5 Violated in 2 structures by 0.01 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 7 assignments used, quality = 0.00: H ARG 123 + QG GLU 99 far 4 75 5 - 3.7-7.7 H LEU 118 + QG GLU 399 far 2 83 3 - 3.3-16.8 H GLU 114 + HG3 GLU 360 far 0 99 0 - 5.1-18.3 H ARG 123 + QG GLU 399 far 0 75 0 - 6.1-15.7 H LEU 118 + HG3 GLU 360 far 0 96 0 - 6.3-19.2 H GLU 114 + QG GLU 399 far 0 87 0 - 8.0-19.1 H ARG 123 + HG3 GLU 360 far 0 89 0 - 9.6-21.0 Violated in 18 structures by 1.30 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 3 out of 6 assignments used, quality = 0.85: H ALA 102 + QG GLU 99 OK 62 69 90 99 5.1-5.9 2033/3.4=68, 3437/6.0=47, 467/6.9=42, 7.6/243=36...(13) H LEU 62 + HG3 GLU 60 OK 47 87 55 99 5.0-7.1 171/2239=64, 177/5.0=62, 2244/1.8=55, 882/6.3=48...(11) H GLN 64 + HG3 GLU 60 OK 25 65 45 86 5.3-8.1 388/2237=43, 188/914=43, 2244/1.8=27, 8.4/1606=17...(6) H LEU 62 - HG3 GLU 360 far 2 87 3 - 5.4-12.5 H ALA 102 - QG GLU 399 far 2 69 3 - 5.9-17.6 H GLN 64 - HG3 GLU 360 far 0 65 0 - 7.8-14.5 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 = 1.00: HE21 GLN 64 + HG2 GLU 60 OK 100 100 100 100 1.5-4.2 914/1.8=86, 916/3.0=56, ~923=50, ~2237=44...(10) HE21 GLN 64 - HG2 GLU 360 far 0 100 0 - 5.7-14.6 Violated in 2 structures by 0.01 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 + HG2 GLU 360 far 0 99 0 - 4.7-17.9 H LEU 118 + HG2 GLU 360 far 0 96 0 - 7.4-18.7 Violated in 20 structures by 10.53 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.49 A increased from 5.17 A): 2 out of 4 assignments used, quality = 0.86: H LEU 62 + HG2 GLU 60 OK 78 87 90 99 4.8-7.2 171/2245=64, 177/5.0=62, 882/6.3=48, 6.9/2227=46...(12) H GLN 64 + HG2 GLU 60 OK 39 65 90 66 3.7-7.0 6.8/2242=44, 2247/2227=17, 2241/1.8=15, 3664/6.7=13 H LEU 62 - HG2 GLU 360 far 2 87 3 - 4.2-12.8 H GLN 64 - HG2 GLU 360 far 0 65 0 - 6.2-13.0 Violated in 1 structures by 0.07 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.47 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 2.6-4.5 860/1.8=94, 2250/3.0=83, 3.0/2227=83, 2251/3.0=81...(16) H GLU 60 - HG2 GLU 360 far 2 97 3 - 4.1-12.9 Violated in 0 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-2.9 3.0=100 H CYS 69 + HA GLU 67 OK 34 89 43 90 3.5-5.1 959/3.6=48, 198/196=25, 199/3.0=19, 4158/5.4=19...(14) H GLU 60 - HA GLU 360 far 0 100 0 - 4.8-11.0 H CYS 69 - HA GLU 367 far 0 89 0 - 6.0-15.8 H CYS 69 - HA GLU 360 far 0 99 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.98 A increased from 4.20 A): 2 out of 9 assignments used, quality = 1.00: H GLN 64 + HA GLU 60 OK 98 100 100 98 3.4-5.5 911/2225=90, 180/389=75, 2255/5.4=25, 2244/2227=8...(6) H LEU 62 + HA GLU 60 OK 96 99 98 100 3.5-4.8 173/3.6=86, 176/389=76, 175/3.0=72, 882/5.0=64...(16) H LEU 45 - HA GLU 367 poor 15 76 20 - 4.2-23.8 H LEU 62 - HA GLU 360 far 2 99 3 - 3.0-12.5 HE1 HIS 51 - HA GLU 360 far 0 57 0 - 5.7-21.6 H GLN 64 - HA GLU 360 far 0 100 0 - 6.1-13.0 H LEU 93 - HA GLU 360 far 0 99 0 - 6.5-19.4 H GLN 64 - HA GLU 67 far 0 91 0 - 7.0-9.3 H LEU 93 - HA GLU 60 far 0 99 0 - 8.2-12.8 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 7 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.3-3.6 3.6=100 H ALA 61 - HA GLU 360 far 4 85 5 - 2.2-12.3 H ALA 117 - HA GLU 360 far 0 97 0 - 4.5-15.5 H GLY 94 - HA GLU 360 far 0 100 0 - 4.7-20.5 H ALA 117 - HA GLU 60 far 0 97 0 - 7.0-13.4 H GLU 90 - HA GLU 360 far 0 76 0 - 7.9-20.7 H GLU 90 - HA GLU 367 far 0 64 0 - 8.6-19.3 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 13 assignments used, quality = 0.69: H ALA 61 + HB2 GLU 60 OK 69 71 100 98 2.5-3.9 4.1=80, 172/2250=51, 3.6/134=33, 894/2236=28...(10) H GLU 114 - HB2 GLU 360 far 2 92 3 - 4.3-16.8 H ALA 61 - HB2 GLU 360 far 2 71 3 - 4.1-11.8 H ALA 61 - HB3 GLN 64 far 0 33 0 - 4.6-8.1 H LEU 118 - HB2 GLU 360 far 0 85 0 - 5.8-17.0 H ALA 61 - HB3 GLN 364 far 0 33 0 - 8.4-14.5 H ALA 61 - QB GLU 67 far 0 66 0 - 8.9-11.9 H GLU 114 - HB3 GLN 364 far 0 47 0 - 9.0-19.5 H GLU 114 - QB GLU 367 far 0 87 0 - 9.2-17.7 H LEU 118 - HB2 GLU 60 far 0 85 0 - 9.4-14.9 H GLU 114 - QB GLU 67 far 0 87 0 - 9.7-16.7 H ARG 123 - HB2 GLU 60 far 0 97 0 - 9.8-16.1 H GLU 114 - HB2 GLU 60 far 0 92 0 - 9.8-16.1 Violated in 2 structures by 0.01 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 9 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.1-2.5 2251/1.8=62, 4.1=49, 860/3.0=40, 172/891=37...(16) H CYS 69 - QB GLU 67 far 0 96 0 - 4.4-5.5 H CYS 69 - QB GLU 367 far 0 96 0 - 4.6-14.8 H GLU 60 - HB2 GLU 360 far 0 89 0 - 5.5-10.4 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.5-8.7 H GLU 60 - HB3 GLN 64 far 0 44 0 - 7.2-9.7 H CYS 69 - HB3 GLN 364 far 0 54 0 - 8.2-16.4 H GLY 39 - QB GLU 367 far 0 84 0 - 9.7-27.3 H GLU 60 - QB GLU 67 far 0 84 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.6-3.4 862=94, 2250/1.8=76, 860/3.0=50, 172/4.1=39...(18) H CYS 69 - HB2 GLU 381 far 0 97 0 - 6.5-19.0 H GLU 60 - HB3 GLU 360 far 0 97 0 - 6.5-11.2 H CYS 69 - HB2 GLU 81 far 0 97 0 - 7.2-16.1 Violated in 3 structures by 0.02 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.25 A increased from 3.58 A): 1 out of 7 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 3.1-4.4 4.1=100 H GLU 114 - HB3 GLU 360 far 5 92 5 - 3.1-17.8 H ALA 61 - HB3 GLU 360 far 2 71 3 - 4.4-13.3 H LEU 118 - HB3 GLU 360 far 0 85 0 - 5.6-18.4 H LEU 118 - HB3 GLU 60 far 0 85 0 - 9.6-16.4 H GLU 114 - HB3 GLU 60 far 0 92 0 - 9.6-16.9 H GLU 114 - HB2 GLU 81 far 0 86 0 - 9.8-15.7 Violated in 2 structures by 0.01 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 9 assignments used, quality = 0.00: H TYR 52 - HB2 GLU 360 poor 19 73 45 57 1.8-17.7 4.3/2043=32, 794/1.8=19, 4.3/2048=10, 2481/3.0=8 H GLN 71 - QB GLU 67 far 9 91 10 - 4.7-6.4 H TYR 52 - HB2 GLU 60 far 0 73 0 - 6.1-10.5 H ARG 74 - QB GLU 367 far 0 53 0 - 6.6-16.8 H GLN 71 - QB GLU 367 far 0 91 0 - 6.7-15.5 H TYR 52 - HB3 GLN 64 far 0 34 0 - 6.9-12.7 H TYR 52 - HB3 GLN 364 far 0 34 0 - 7.3-19.9 H ARG 74 - QB GLU 67 far 0 53 0 - 8.0-10.3 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.1-12.2 Violated in 17 structures by 0.70 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 9 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.3-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 83 100 90 92 2.6-4.7 908/2349=43, 907/2329=34, 909/2330=33, 201/207=29...(11) HE1 HIS 51 - HA ALA 361 far 1 57 3 - 4.2-18.9 H GLN 64 - HA ALA 361 far 0 100 0 - 6.0-13.3 H LEU 93 - HA ALA 361 far 0 99 0 - 6.3-16.6 H LEU 62 - HA ALA 361 far 0 99 0 - 6.4-11.1 H LEU 93 - HA ALA 61 far 0 99 0 - 6.6-10.0 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 8.7-11.6 H LEU 93 - HA ARG 108 far 0 73 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.50 A increased from 4.54 A): 1 out of 5 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.0-5.6 174/2.9=96, 1671/2.1=84, 175/3.6=77, 6.4=64...(10) H GLU 60 - HA ALA 361 lone 2 97 25 7 5.4-14.2 1671/2.1=6 H GLN 105 - HA GLN 107 far 0 91 0 - 6.4-7.2 H GLN 105 - HA ARG 108 far 0 69 0 - 6.4-7.6 H CYS 69 - HA ALA 61 far 0 100 0 - 8.5-11.7 Violated in 10 structures by 0.05 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 1.3-2.6 71=96, 266/2.1=83, ~277=43, 264/2330=31...(9) QE PHE 50 - HA ALA 361 far 2 96 3 - 4.1-11.3 Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 + HA ALA 361 far 0 57 0 - 6.1-14.9 QE PHE 47 + HA ALA 61 far 0 57 0 - 6.3-9.2 H GLU 67 + HA ALA 61 far 0 97 0 - 6.9-10.0 H GLU 67 + HA ALA 361 far 0 97 0 - 9.8-15.7 Violated in 20 structures by 3.33 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 62 + QD2 LEU 362 OK 50 100 58 87 1.5-4.2 2269=34, 3792/4264=16, 2.1/2278=15, 3791/4266=12...(26) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 2 out of 7 assignments used, quality = 0.94: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.5-3.6 2.1/2374=61, 2361=54, 2368/779=34, 4289/4215=30...(29) QD1 LEU 65 + QD2 LEU 362 OK 35 90 45 86 1.7-6.0 4289/147=28, 2361=20, 3795/4266=11, 1170/2317=11...(25) QD2 LEU 93 - QD2 LEU 362 far 5 63 8 - 3.8-10.2 QD2 LEU 93 - QD2 LEU 62 far 3 63 5 - 3.3-7.8 HG LEU 73 - QD2 LEU 362 far 0 78 0 - 9.6-13.9 Violated in 1 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 18 assignments used, quality = 0.98: QG1 VAL 88 + QD2 LEU 62 OK 98 100 100 98 1.5-3.4 3794/2266=33, 2288/2.1=32, 3777/3747=23, 2.1/3148=23...(26) QG1 VAL 88 - QD2 LEU 362 poor 19 100 23 83 3.1-5.4 3796/4266=28, 3794/4264=26, 3777/4268=24, 2288/2278=9...(20) QD1 LEU 93 - QD2 LEU 362 far 3 68 5 - 3.6-10.5 QD1 LEU 93 - QD2 LEU 62 far 2 68 3 - 3.7-8.2 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 5.2-11.1 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 5.8-9.3 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 6.2-12.0 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 6.7-9.6 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 6.7-10.5 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 7.0-8.5 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 7.1-10.2 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.1-8.6 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 8.1-11.1 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.7-11.3 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 9.1-11.3 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 9.4-11.8 Violated in 2 structures by 0.02 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD2 LEU 362 OK 21 100 25 83 1.2-5.4 2.1/2269=23, 2278=22, 2279/2.1=14, ~2269=11...(23) HB3 LEU 93 - QD2 LEU 362 far 7 71 10 - 2.5-12.3 HB3 LEU 93 - QD2 LEU 62 far 4 71 5 - 3.3-10.1 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 4.2-5.7 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 5.0-8.4 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 8 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 362 poor 20 78 25 - 1.7-5.7 HG3 GLN 91 - QD2 LEU 362 poor 19 95 20 - 1.3-10.2 HG3 GLN 91 - QD2 LEU 62 far 5 95 5 - 3.6-7.9 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 6.3-10.2 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 7.0-8.6 Violated in 2 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 3 out of 11 assignments used, quality = 0.97: HB3 PRO 112 + QD2 LEU 62 OK 92 95 98 100 1.8-3.4 1.8/4210=71, 2.3/3747=48, 3751=37, ~3792=36...(32) QB ALA 61 + QD2 LEU 62 OK 49 100 50 99 2.9-5.4 4145/4215=51, 4146/4216=45, 882/4.4=38, 1603/3.9=30...(20) HB3 PRO 112 + QD2 LEU 362 OK 21 95 23 97 3.1-6.4 1.8/4264=52, 2.3/4268=52, 4266=48, 4267/2.1=38...(16) QB ALA 61 - QD2 LEU 362 far 2 100 3 - 3.5-7.3 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 4.8-10.0 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 4.9-6.7 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 5.4-9.8 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 5.5-11.1 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.3-8.6 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 8.0-12.2 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 9.6-13.0 Violated in 3 structures by 0.02 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 19 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.5-3.1 3752=59, 3792/2.1=57, 2.3/3747=51, 1.8/2265=43...(32) QB GLN 59 - QD2 LEU 362 far 12 97 13 - 2.4-8.1 HB2 PRO 112 - QD2 LEU 362 far 7 100 8 - 4.0-6.3 QB GLN 59 - QD2 LEU 62 far 2 97 3 - 3.2-6.1 HB3 PRO 58 - QD2 LEU 62 far 2 71 3 - 4.1-6.5 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 5.3-8.5 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 5.3-10.4 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.5-8.8 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 5.6-7.6 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 5.9-10.5 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 6.0-10.5 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.2-7.9 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.0-8.8 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 7.6-10.9 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 7.7-13.2 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.9-9.5 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 9.1-11.7 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 9.6-15.5 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.99 A increased from 4.69 A): 4 out of 10 assignments used, quality = 0.83: HG2 GLU 113 + QD2 LEU 62 OK 60 60 100 100 2.9-5.0 1266/1275=55, 1.8/3834=49, 3.9/4156=45, ~3835=40...(20) QB GLU 90 + QD2 LEU 362 OK 28 76 40 93 2.8-11.1 ~4305=64, 1157/2312=16, 6.4/2317=15, 6.0/2314=11...(21) QB GLU 90 + QD2 LEU 62 OK 23 76 33 94 4.9-8.8 5.4/3177=31, 6.0/2314=30, 7.6/4207=28, 6.4/2317=22...(14) HG2 GLU 113 + QD2 LEU 362 OK 22 60 43 87 2.6-8.3 7.0/4266=32, 7.0/4264=29, 8.2/4268=22, 1.8/3834=15...(14) HG2 GLN 59 - QD2 LEU 362 poor 20 99 20 - 3.4-10.4 HG2 GLN 59 - QD2 LEU 62 far 5 99 5 - 4.3-8.2 HG3 GLN 64 - QD2 LEU 62 far 5 96 5 - 4.8-7.5 HG3 GLN 64 - QD2 LEU 362 far 5 96 5 - 5.0-10.1 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 6.8-9.4 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 4 out of 7 assignments used, quality = 0.90: HB3 PHE 92 + QD2 LEU 62 OK 60 65 95 97 1.3-4.5 2.4/147=48, 4.4/2309=28, 1.8/3238=28, 3.0/3228=23...(19) HB2 PHE 92 + QD2 LEU 62 OK 56 73 78 98 1.2-5.6 1.8/4212=51, 2.4/147=48, 4.4/2309=28, 429/2317=25...(21) HB2 PHE 92 + QD2 LEU 362 OK 29 73 48 84 1.1-8.3 2.4/147=21, 1.8/4212=21, 429/2317=17, 444/1173=15...(20) HB3 PHE 92 + QD2 LEU 362 OK 22 65 43 79 1.7-6.9 2.4/147=21, 4.0/2317=15, 1.8/3238=13, 4.7/1173=13...(17) HD2 ARG 66 - QD2 LEU 62 far 7 97 8 - 3.3-7.1 HD2 ARG 66 - QD2 LEU 362 far 2 97 3 - 3.2-8.9 HB2 CYS 49 - QD2 LEU 362 far 0 100 0 - 9.3-16.7 Violated in 2 structures by 0.02 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 62 + QD1 LEU 362 OK 52 100 58 90 1.5-4.2 2260=33, 4210/4265=22, 4214/2196=17, 2278/2.1=15...(26) QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 9.4-12.7 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 4.79 A increased from 3.83 A): 2 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + QD1 LEU 62 OK 100 100 100 100 3.3-5.1 2262/2.1=83, 2288/2.1=78, 3794/3792=56, 3789/3750=43...(15) QG1 VAL 88 + QD1 LEU 362 OK 34 100 35 97 3.6-6.8 3794/4265=62, 3796/4267=60, 2262/2269=26, 7.7/4305=24...(14) HB3 LEU 96 - QD1 LEU 362 far 5 90 5 - 4.4-12.0 HB3 LEU 96 - QD1 LEU 62 far 2 90 3 - 5.1-9.2 QD1 ILE 100 - QD1 LEU 62 far 2 73 3 - 5.3-8.6 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 5.5-8.3 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 5.5-8.2 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 5.7-8.9 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 6.3-12.8 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 6.6-9.8 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.5-9.8 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 7.7-10.9 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 7.8-9.9 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.1-11.2 Violated in 2 structures by 0.02 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 3.1=100 HB3 LEU 62 - QD1 LEU 362 poor 16 78 20 - 2.8-7.3 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 3.8-11.9 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 5.0-9.4 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 5.3-10.0 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 6.0-8.0 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD1 LEU 62 OK 39 97 43 95 2.2-5.6 1678/2.1=40, 2.9/4310=36, 982/978=32, 4.6/1619=28...(18) HG LEU 62 + QD1 LEU 362 OK 35 100 40 88 2.8-6.1 2.1/2269=27, 2278/2.1=21, 2279=20, ~2269=14...(22) HB3 LEU 93 - QD1 LEU 62 far 12 71 18 - 3.0-9.4 QB ALA 115 - QD1 LEU 362 far 12 97 13 - 3.6-7.9 HB3 LEU 93 - QD1 LEU 362 lone 4 71 38 13 1.5-13.0 4.0/2304=6, 2.9/778=3, 4.6/2303=2, 6.9/2301=2 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 2 out of 16 assignments used, quality = 0.97: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.3 3.1=100 HB2 LEU 62 + QD1 LEU 362 OK 22 96 28 85 1.6-7.4 3.1/2269=22, 151=18, 3.0/2279=17, 152/2.1=14...(19) HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 5.7-9.9 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 6.2-12.0 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 7.7-10.8 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 7.8-10.4 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 8.2-13.6 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 8.5-15.8 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 9.1-14.6 HG3 ARG 103 - QD1 LEU 62 far 0 81 0 - 9.1-15.1 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 9.3-12.7 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 9.5-12.1 HB3 GLU 53 - QD1 LEU 362 far 0 68 0 - 9.6-15.5 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 9.6-16.3 HG3 ARG 123 - QD1 LEU 362 far 0 96 0 - 9.8-14.9 HB2 LEU 86 - QD1 LEU 62 far 0 100 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.56 A increased from 3.65 A): 5 out of 10 assignments used, quality = 1.00: HB3 PRO 112 + QD1 LEU 62 OK 92 95 98 100 1.8-4.6 1.8/3792=76, ~4210=69, ~2266=68, 3791=60...(30) QB ALA 61 + QD1 LEU 62 OK 91 100 93 99 2.1-5.0 882/889=70, 1603/3.9=53, 4209/2.1=53, 1596=47...(15) HB3 GLU 113 + QD1 LEU 62 OK 36 76 48 100 4.0-6.0 3.0/3837=73, 4.0/2307=49, 3.0/3832=41, 3.0/3835=34...(21) HB3 PRO 112 + QD1 LEU 362 OK 35 95 38 100 2.9-7.2 1.8/4265=85, 4267=79, 4266/2.1=67, ~4264=63...(15) QB ALA 61 + QD1 LEU 362 OK 28 100 38 76 3.2-8.2 1595/2.1=22, 1596=18, 4209/2269=16, 7.0/2279=10...(16) HB3 GLU 113 - QD1 LEU 362 poor 15 76 20 - 4.1-10.5 HG LEU 96 - QD1 LEU 62 far 12 81 15 - 4.1-8.8 HG LEU 96 - QD1 LEU 362 far 10 81 13 - 3.6-10.6 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.4-8.7 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 6.5-11.2 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 4 out of 22 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.8-3.6 4210/2.1=71, 3792=63, ~3747=33, ~3779=33...(30) QB GLN 59 + QD1 LEU 62 OK 62 97 65 98 3.0-5.1 4137/1619=47, 2.5/2196=40, 3.2/4308=27, ~2198=24...(21) HB3 PRO 58 + QD1 LEU 62 OK 34 71 63 77 2.5-5.2 2138/1619=34, 3.9/4308=24, 4.9/2196=21, 3889/3885=7...(14) QB GLN 59 + QD1 LEU 362 OK 22 97 28 80 1.5-7.7 ~4214=37, ~4218=25, 2.5/2196=14, 2.5/2208=11...(15) HB2 PRO 112 - QD1 LEU 362 far 5 100 5 - 3.6-7.0 HB3 PRO 58 - QD1 LEU 362 far 2 71 3 - 4.2-7.0 HB2 GLU 60 - QD1 LEU 362 far 2 68 3 - 4.1-10.6 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 4.8-7.2 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.4-8.1 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 5.9-12.1 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 5.9-10.0 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.5-10.0 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 6.7-11.2 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 6.8-11.8 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 6.9-10.9 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 6.9-9.6 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 7.3-15.2 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.8-11.0 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.2-13.8 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 8.6-13.3 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.1-11.4 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 5.18 A increased from 4.37 A): 5 out of 10 assignments used, quality = 0.97: HG2 GLU 113 + QD1 LEU 62 OK 85 85 100 100 2.3-5.1 3.9/3837=75, 3832=63, 1266/1274=63, 1.8/3835=51...(21) HG2 GLN 59 + QD1 LEU 62 OK 47 87 55 99 3.9-6.5 3.7/2196=57, 835/842=46, 3.5/857=45, 3.5/852=37...(11) QB GLU 90 + QD1 LEU 362 OK 35 95 38 97 3.9-12.9 2.5/4305=94, 2267/2.1=16, 3.3/4311=14, ~2299=9...(10) HG2 GLN 59 + QD1 LEU 362 OK 29 87 40 85 1.9-10.2 2208=25, 3.5/857=24, 2206/1619=23, 3.7/2196=21...(12) HG2 GLU 113 + QD1 LEU 362 OK 28 85 38 88 1.9-9.3 7.0/4265=35, 7.0/4267=34, 3833/2.1=17, 3832=17...(12) HG3 GLN 64 - QD1 LEU 62 far 7 100 8 - 5.4-7.9 HG3 GLN 64 - QD1 LEU 362 far 2 100 3 - 4.3-10.9 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 6.0-9.6 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 8.7-13.2 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.50 A increased from 5.09 A): 2 out of 4 assignments used, quality = 0.87: HB2 PHE 92 + QD1 LEU 62 OK 78 85 93 100 1.8-5.7 ~4212=58, ~147=53, ~2308=52, 3238/2.1=48...(20) HB2 PHE 92 + QD1 LEU 362 OK 40 85 48 99 1.2-9.3 ~4215=80, 4.4/2302=28, ~4212=24, ~147=24...(23) HD2 ARG 66 - QD1 LEU 62 poor 15 99 23 65 5.7-8.4 2422/5.9=40, ~4209=21, 1290/3.9=15, 2808/2270=6...(6) HD2 ARG 66 - QD1 LEU 362 far 5 99 5 - 5.4-10.5 Violated in 8 structures by 0.14 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 + HG LEU 362 OK 53 100 58 92 1.2-5.4 2269/2.1=28, 2.1/2279=20, 2263=17, ~2269=15...(27) Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 + HG LEU 362 OK 67 100 70 96 2.8-6.1 2269/2.1=33, 2.1/2278=31, ~2269=22, ~2260=22...(27) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 3 out of 8 assignments used, quality = 0.98: QD1 LEU 65 + HG LEU 62 OK 96 97 100 100 1.7-5.1 2261/2.1=68, ~2374=64, 887/884=51, 2368/4.3=50...(16) QD1 LEU 65 + HG LEU 362 OK 33 97 43 81 1.8-8.2 2261/2.1=27, 4289/145=24, 2261/2278=19, 887/884=16...(13) QD2 LEU 89 + HG LEU 62 OK 26 65 53 76 2.5-8.4 3776/3779=41, 6.5/2288=31, 3744/3742=21, 3200/2298=20 QD2 LEU 89 - HG LEU 362 far 10 65 15 - 3.1-10.3 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 6.4-10.3 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 6.9-11.3 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.6-12.8 QD1 LEU 84 - HG LEU 362 far 0 71 0 - 9.8-14.0 Violated in 2 structures by 0.02 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 12 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 62 - HG LEU 362 far 7 99 8 - 0.9-9.4 HG LEU 89 - HG LEU 62 far 3 60 5 - 3.3-11.7 HG LEU 89 - HG LEU 362 far 0 60 0 - 5.8-14.4 QB LEU 84 - HG LEU 62 far 0 100 0 - 7.2-11.8 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 7.7-13.4 QB LEU 84 - HG LEU 362 far 0 100 0 - 8.4-12.8 QB ARG 48 - HG LEU 362 far 0 78 0 - 8.8-17.3 HB2 LEU 86 - HG LEU 362 far 0 100 0 - 9.1-19.1 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 9.3-16.4 QD LYS 80 - HG LEU 62 far 0 85 0 - 9.4-18.1 QB ARG 48 - HG LEU 62 far 0 78 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 5.33 A increased from 4.48 A): 3 out of 10 assignments used, quality = 0.98: QB ALA 61 + HG LEU 62 OK 89 99 90 100 2.8-6.3 1670/884=95, 4209/2.1=66, 1603/4.3=65, 1596/2.1=60...(15) HB3 PRO 112 + HG LEU 62 OK 72 78 93 100 1.7-6.3 ~4210=84, ~2266=83, ~3792=78, ~3747=69...(32) QB ALA 61 + HG LEU 362 OK 27 99 33 83 4.0-8.6 4145/145=30, 1595/2.1=29, 1596/2.1=22, 4209/2278=20...(10) QB ARG 66 - HG LEU 62 poor 18 71 25 - 4.2-8.3 HB3 PRO 112 - HG LEU 362 far 14 78 18 - 4.4-8.7 HG LEU 96 - HG LEU 62 far 7 96 8 - 5.7-11.9 QB ARG 66 - HG LEU 362 far 2 71 3 - 4.8-9.7 HG LEU 96 - HG LEU 362 far 0 96 0 - 6.5-14.7 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 6.9-11.8 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 9.6-14.6 Violated in 1 structures by 0.01 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 62 far 9 87 10 - 3.2-10.3 HB3 LEU 62 - HG LEU 362 far 5 100 5 - 1.8-8.9 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 6.1-12.3 HB3 LEU 86 - HG LEU 362 far 0 76 0 - 8.4-18.8 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 23 100 25 90 1.7-5.7 2269/3.1=25, 2278/3.0=22, 780/1.8=19, 2.1/770=14...(22) 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 10 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HB3 LEU 362 far 5 100 5 - 3.1-10.1 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 4.8-10.7 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 6.6-15.5 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.7-11.7 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 8.0-12.6 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 8.5-11.7 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 8.9-18.8 HB2 LEU 86 - HB3 LEU 362 far 0 93 0 - 9.1-19.1 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HB2 LEU 362 far 5 100 5 - 3.1-10.1 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 5.6-9.9 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 6.9-13.9 HB3 LEU 86 - HB2 LEU 45 far 0 75 0 - 8.2-18.5 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 7 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 62 - HA LEU 362 far 10 100 10 - 3.6-11.0 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 5.4-9.4 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 7.3-17.2 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 7.8-13.1 HB3 LEU 86 - HA LEU 362 far 0 76 0 - 9.5-18.4 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 14 assignments used, quality = 0.95: QG1 VAL 88 + HG LEU 62 OK 95 100 95 100 2.3-5.4 4207/2.1=84, 2270/2.1=52, 886/884=48, ~3148=35...(14) QG1 VAL 88 - HG LEU 362 far 15 100 15 - 3.1-7.9 QD1 LEU 93 - HG LEU 362 far 7 68 10 - 4.7-13.4 QD1 LEU 93 - HG LEU 62 far 5 68 8 - 4.3-10.4 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 6.6-15.0 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 7.1-11.4 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 7.3-16.0 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.4-11.2 HB3 LEU 96 - HG LEU 62 far 0 97 0 - 7.5-11.7 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 7.6-12.6 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 7.8-11.4 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 8.9-12.0 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 9.2-13.6 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 10.0-12.8 Violated in 4 structures by 0.09 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 4.44 A increased from 3.55 A): 7 out of 13 assignments used, quality = 1.00: HA PRO 112 + QD2 LEU 62 OK 96 96 100 100 1.9-4.5 2.3/4210=89, 3746=66, 3.8/3747=57, 2.3/3751=56...(28) HA GLN 59 + QD2 LEU 62 OK 79 96 83 100 2.5-5.1 2198/3.1=69, 2196/2.1=58, 877/4.4=49, 2195=37...(24) HA PHE 92 + QD2 LEU 62 OK 56 71 80 99 1.9-5.6 3.0/4212=49, 3.7/147=45, 3.0/2317=36, 3229/2374=36...(19) HA GLN 59 + QD2 LEU 362 OK 42 96 53 84 3.0-7.1 2196/2.1=21, 2195=20, 2196/2269=17, 2198/152=15...(21) HA GLN 91 + QD2 LEU 362 OK 40 100 45 89 1.2-11.4 1861/4217=25, 3.6/2317=22, 3.0/2312=15, 3220/4.0=12...(25) HA PHE 92 + QD2 LEU 362 OK 31 71 48 91 1.3-7.6 6.8/4217=25, 3.0/2317=25, 3.6/1173=22, 3.0/4212=20...(20) HA PRO 112 + QD2 LEU 362 OK 29 96 30 100 3.7-7.9 2.3/4266=77, 2.3/4264=72, 3.8/4268=59, ~4265=51...(22) HA GLN 91 - QD2 LEU 62 far 12 100 13 - 4.4-8.9 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 6.9-8.4 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 8.1-11.4 HA GLN 105 - QD2 LEU 362 far 0 99 0 - 9.5-16.0 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 9.8-13.3 HA GLN 82 - QD2 LEU 362 far 0 92 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 3 out of 14 assignments used, quality = 0.98: HA GLN 59 + QD1 LEU 62 OK 92 96 98 98 1.6-4.0 2196=49, 2198/3.1=46, 877/889=33, 2.9/4308=27...(22) HA PRO 112 + QD1 LEU 62 OK 67 96 70 100 1.3-4.5 2.3/3792=46, ~4210=37, ~2266=36, 3745=32...(28) HA PRO 112 + QD1 LEU 362 OK 22 96 25 94 3.3-7.7 2.3/4265=50, 2.3/4267=47, ~4264=33, ~4266=32...(14) HA GLN 59 - QD1 LEU 362 poor 20 96 28 75 1.5-6.8 ~4218=26, 2196=18, 2195/2.1=10, 2198/151=9...(18) HA PHE 92 - QD1 LEU 362 poor 18 71 40 64 1.3-9.2 ~2317=10, 5.6/2302=8, 3.6/2304=8, 3.0/2277=8...(18) HA PHE 92 - QD1 LEU 62 poor 18 71 30 83 3.2-6.0 ~4212=19, 3.0/2277=15, 3228/2.1=14, ~2317=14...(17) HA GLN 91 - QD1 LEU 362 far 10 100 10 - 3.9-13.2 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.1-8.7 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 6.2-9.9 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 7.1-10.8 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 7.4-15.3 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 8.1-10.8 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 8.2-13.2 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 9.0-12.5 Violated in 1 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 5.32 A increased from 4.48 A): 6 out of 9 assignments used, quality = 1.00: HA GLN 59 + HG LEU 62 OK 91 96 95 100 2.7-5.7 2198/3.0=87, 877/884=80, 2196/2.1=68, 2195/2.1=49...(17) HA PRO 112 + HG LEU 62 OK 74 96 78 100 1.8-6.8 ~4210=77, ~2266=76, ~3792=71, 3745/2.1=69...(27) HA PHE 92 + HG LEU 62 OK 53 71 75 99 2.8-7.0 ~4212=43, 3.7/2298=42, 3228/2.1=37, ~3238=33...(18) HA GLN 91 + HG LEU 362 OK 31 100 43 72 2.3-15.7 3220/3.7=18, 1863/884=16, ~2312=15, 6.7/2298=12...(15) HA PHE 92 + HG LEU 362 OK 31 71 48 91 1.5-11.0 ~2317=23, 3.7/2298=21, ~4212=18, 3228/2.1=18...(19) HA GLN 59 + HG LEU 362 OK 26 96 30 91 2.1-9.6 ~4218=60, 2195/2.1=26, 2196/2.1=25, 2196/2279=21...(13) HA PRO 112 - HG LEU 362 far 7 96 8 - 4.6-9.8 HA GLN 91 - HG LEU 62 far 0 100 0 - 6.5-11.2 HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 9 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.1-3.5 3.6=100 H GLU 90 - HA LEU 362 poor 13 100 23 56 4.3-14.5 411=29, 406/428=10, 2311/779=9, 2299/3.7=9...(8) H ALA 63 - HA LEU 362 far 2 92 3 - 4.9-12.4 H GLU 90 - HA LEU 62 far 0 100 0 - 5.9-8.9 H HIS 51 - HA LEU 62 far 0 87 0 - 6.0-11.3 H HIS 51 - HA LEU 362 far 0 87 0 - 7.7-16.9 H ALA 117 - HA LEU 62 far 0 89 0 - 7.9-11.0 H GLU 90 - HA LEU 45 far 0 82 0 - 9.0-15.4 H ALA 63 - HA LEU 345 far 0 71 0 - 9.8-24.6 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.75 A increased from 4.22 A): 2 out of 7 assignments used, quality = 0.93: H LEU 65 + HA LEU 62 OK 85 85 100 100 2.6-4.9 203=78, 2315/779=65, 2408/2369=55, 2400/2368=54...(15) H ARG 66 + HA LEU 62 OK 53 63 85 99 3.1-6.5 4.9/2369=47, 4.6/203=45, 4.9/2368=44, 4.2/2356=39...(13) HE ARG 44 - HA LEU 45 far 11 71 15 - 3.2-6.6 H LEU 65 - HA LEU 362 far 0 85 0 - 7.0-10.9 H ARG 66 - HA LEU 345 far 0 45 0 - 7.6-21.7 H ARG 66 - HA LEU 362 far 0 63 0 - 7.7-11.5 H LEU 65 - HA LEU 345 far 0 64 0 - 8.2-22.3 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 9 assignments used, quality = 0.95: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.6-2.9 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 39 97 43 93 3.4-5.7 180/3.6=49, 201/203=31, 1697/5.0=30, 6.8=14...(18) H LEU 93 - HA LEU 362 far 2 100 3 - 3.8-13.9 H LEU 93 - HA LEU 62 far 0 100 0 - 5.2-7.6 H GLN 64 - HA LEU 362 far 0 97 0 - 5.7-12.5 H LEU 62 - HA LEU 362 far 0 85 0 - 6.0-10.2 H GLN 64 - HA LEU 345 far 0 78 0 - 7.5-24.4 HE1 HIS 51 - HA LEU 362 far 0 85 0 - 7.7-19.9 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.50 A increased from 5.22 A): 2 out of 9 assignments used, quality = 0.86: H GLN 59 + HB2 LEU 62 OK 65 68 95 100 4.2-6.2 2.9/2198=93, 838=68, ~2196=39, 842/3.1=37...(13) H ALA 116 + HB2 LEU 62 OK 61 97 63 100 4.0-7.8 978/3.1=83, 977/3.1=67, ~1618=57, ~1619=54...(12) H GLN 59 - HB2 LEU 362 far 5 68 8 - 4.6-11.1 H LEU 89 - HB2 LEU 362 far 2 99 3 - 5.6-13.7 H LEU 89 - HB2 LEU 62 far 2 99 3 - 6.1-9.3 H LEU 68 - HB2 LEU 345 far 0 100 0 - 6.7-23.7 H ALA 116 - HB2 LEU 362 far 0 97 0 - 7.0-11.4 H LEU 68 - HB2 LEU 362 far 0 100 0 - 8.9-16.2 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.1-12.0 Violated in 3 structures by 0.07 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.54 A increased from 4.27 A): 1 out of 10 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 3.1-4.6 4.6=94, 1878/1.8=81, 176/4.0=61, 2299/3.0=35...(11) H GLU 90 - HB3 LEU 362 far 15 100 15 - 3.9-16.1 H GLY 94 - HB3 LEU 362 poor 11 68 40 38 1.4-16.7 2299/3.0=8, 4.5/1877=6, 2303/3.1=6, 2311/3.1=6...(11) H ALA 63 - HB3 LEU 362 far 4 81 5 - 4.7-11.6 H ALA 117 - HB3 LEU 62 far 0 97 0 - 5.8-9.2 H GLU 90 - HB3 LEU 62 far 0 100 0 - 5.8-9.8 H HIS 51 - HB3 LEU 362 far 0 73 0 - 6.1-18.8 H GLY 94 - HB3 LEU 62 far 0 68 0 - 6.1-11.2 H HIS 51 - HB3 LEU 62 far 0 73 0 - 8.3-12.5 H ALA 117 - HB3 LEU 362 far 0 97 0 - 9.3-13.2 Violated in 2 structures by 0.01 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 0 out of 8 assignments used, quality = 0.00: H LEU 89 + HB3 LEU 62 far 15 99 15 - 4.3-8.5 H LEU 89 + HB3 LEU 362 far 7 99 8 - 4.9-13.2 H ALA 116 + HB3 LEU 62 far 7 97 8 - 4.9-6.8 H GLN 59 + HB3 LEU 62 far 7 68 10 - 4.3-7.6 H GLN 59 + HB3 LEU 362 far 2 68 3 - 3.9-11.7 H ALA 116 + HB3 LEU 362 far 0 97 0 - 7.1-11.3 H LEU 68 + HB3 LEU 62 far 0 100 0 - 8.0-11.9 H LEU 68 + HB3 LEU 362 far 0 100 0 - 9.0-15.3 Violated in 16 structures by 0.69 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.6-4.5 147/2.1=66, 2760/2288=53, 186/884=51, ~2309=50...(24) QD PHE 92 + HG LEU 362 OK 48 97 50 99 2.7-8.6 ~4216=73, 147/2.1=30, ~2302=26, ~166=22...(23) HE22 GLN 59 - HG LEU 362 far 9 93 10 - 3.5-12.3 HE22 GLN 59 - HG LEU 62 far 7 93 8 - 4.8-8.7 H LEU 96 - HG LEU 362 far 0 99 0 - 5.9-14.4 H LEU 96 - HG LEU 62 far 0 99 0 - 6.2-12.1 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.21 A increased from 4.90 A): 2 out of 10 assignments used, quality = 0.85: H ALA 63 + HG LEU 62 OK 81 81 100 100 3.0-5.3 176/884=83, 1878/3.0=80, 2296/3.0=70, 6.0=67...(16) H GLU 90 + HG LEU 362 OK 23 100 28 85 3.0-14.2 ~4305=62, 411/3.7=25, 2311/2.1=15, 2303/2.1=13...(9) H GLY 94 - HG LEU 362 poor 18 68 45 58 2.3-15.2 4.5/2300=13, 2296/3.0=9, 2303/2.1=9, 2311/2.1=9...(16) H ALA 117 - HG LEU 62 far 12 97 13 - 5.4-10.0 H ALA 63 - HG LEU 362 far 10 81 13 - 2.7-11.0 H GLU 90 - HG LEU 62 far 10 100 10 - 5.0-10.7 H GLY 94 - HG LEU 62 far 7 68 10 - 5.6-10.1 H HIS 51 - HG LEU 62 far 0 73 0 - 6.6-14.0 H HIS 51 - HG LEU 362 far 0 73 0 - 6.6-17.1 H ALA 117 - HG LEU 362 far 0 97 0 - 8.6-12.1 Violated in 3 structures by 0.02 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.48 A increased from 3.77 A): 3 out of 7 assignments used, quality = 0.92: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.1-4.7 884=85, 883/3.0=73, 889/2.1=70, 885/3.0=66...(20) H LEU 93 + HG LEU 362 OK 29 100 43 68 2.0-13.6 1173/2.1=28, 2304/2.1=17, 4.6/2298=13, 1173/2278=9...(13) H LEU 93 + HG LEU 62 OK 21 100 30 71 2.7-8.5 1173/2.1=34, 4.6/2298=26, 2304/2.1=17, 767/2280=9...(9) H GLN 64 - HG LEU 62 far 7 97 8 - 4.8-7.5 H LEU 62 - HG LEU 362 far 4 85 5 - 3.4-8.9 H GLN 64 - HG LEU 362 far 0 97 0 - 5.1-12.0 HE1 HIS 51 - HG LEU 362 far 0 85 0 - 9.4-19.4 Violated in 1 structures by 0.01 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 6 out of 11 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.1-3.8 147/2.1=61, ~2309=38, 1852/3.9=37, 145/2.1=35...(31) HZ PHE 92 + QD1 LEU 62 OK 68 73 98 94 2.5-5.0 ~2309=38, 117/3885=36, 176/4301=34, 2.2/2302=34...(11) QD PHE 92 + QD1 LEU 362 OK 52 100 53 99 1.0-7.0 ~4216=56, 147/2.1=27, 2.2/2302=27, 147/2269=18...(34) HE22 GLN 59 + QD1 LEU 62 OK 45 100 48 96 2.3-6.5 857=52, 856/4301=34, 1.7/852=33, 5.5/2196=28...(13) HZ PHE 92 + QD1 LEU 362 OK 26 73 43 82 3.8-7.3 ~4216=56, 2.2/2302=27, ~166=16, ~2309=13...(9) HE22 GLN 59 + QD1 LEU 362 OK 26 100 35 73 1.5-9.6 857=28, 3.5/2208=15, 1.7/852=14, 856/1619=14...(12) H LEU 96 - QD1 LEU 362 far 13 85 15 - 3.1-11.8 H LEU 96 - QD1 LEU 62 far 0 85 0 - 5.4-9.2 H PHE 50 - QD1 LEU 362 far 0 81 0 - 7.5-15.1 H PHE 50 - QD1 LEU 62 far 0 81 0 - 7.7-12.3 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.94: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.2-3.0 2309/2.1=66, 1657/1619=48, ~147=47, ~2308=47...(31) QE PHE 92 + QD1 LEU 362 OK 65 83 80 98 2.7-6.6 ~4215=73, 166/2.1=24, ~147=21, ~2308=21...(27) QD PHE 50 - QD1 LEU 362 far 12 100 13 - 3.5-11.4 QD PHE 50 - QD1 LEU 62 far 10 100 10 - 3.9-8.7 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 8.2-13.7 HD2 HIS 51 - QD1 LEU 362 far 0 99 0 - 8.3-15.6 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 5.15 A increased from 4.58 A): 4 out of 8 assignments used, quality = 0.95: H ALA 117 + QD1 LEU 62 OK 72 100 73 100 4.1-6.5 1294/4301=85, 1299=82, 533/978=74, 3.6/3885=64...(10) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 3.6-5.2 5.1=100 H GLU 90 + QD1 LEU 362 OK 36 99 38 96 3.2-12.3 2.9/4305=90, 411/4.0=23, 2299/2.1=14, 2311/2.1=14...(9) H GLY 94 + QD1 LEU 362 OK 25 83 48 63 1.5-12.3 4.5/2304=14, 2299/2.1=11, 437/2277=10, 2296/3.1=9...(18) H GLU 90 - QD1 LEU 62 far 17 99 18 - 5.1-8.9 H GLY 94 - QD1 LEU 62 poor 14 83 35 49 4.7-9.0 437/2277=19, 4.5/2304=13, 7.8/2301=9, 2311/2.1=7...(9) H ALA 63 - QD1 LEU 362 far 8 65 13 - 1.6-8.3 H ALA 117 - QD1 LEU 362 far 0 100 0 - 6.3-9.0 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 3 out of 8 assignments used, quality = 0.98: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.6-4.2 889=93, 884/2.1=88, 883/3.1=73, 885/3.1=65...(26) H LEU 93 + QD1 LEU 362 OK 35 100 48 74 1.0-10.9 1173/2.1=25, 2300/2.1=14, 444/2277=11, 6.4/2302=10...(19) H LEU 93 + QD1 LEU 62 OK 35 100 48 74 2.2-7.2 1173/2.1=30, 444/2277=21, 6.4/2302=13, 4.6/2301=13...(14) H LEU 62 - QD1 LEU 362 far 12 95 13 - 1.5-7.6 H GLN 64 - QD1 LEU 362 far 2 100 3 - 3.5-10.5 H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.0-7.2 HE1 HIS 51 - QD1 LEU 362 far 0 71 0 - 7.2-16.2 HE1 HIS 51 - QD1 LEU 62 far 0 71 0 - 8.1-14.1 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.48 A increased from 4.22 A): 2 out of 10 assignments used, quality = 0.96: H ALA 116 + QD1 LEU 62 OK 90 97 93 100 2.2-5.0 978=93, 2.9/1619=78, 565/4310=62, 3.0/3885=56...(20) H GLN 59 + QD1 LEU 62 OK 64 68 95 99 3.1-5.6 2.9/2196=53, ~2198=35, 838/3.1=31, 842=31...(22) H GLN 59 - QD1 LEU 362 poor 15 68 23 - 3.6-7.5 H ALA 116 - QD1 LEU 362 far 12 97 13 - 4.4-7.3 H LEU 89 - QD1 LEU 362 far 7 99 8 - 4.1-10.4 H LEU 89 - QD1 LEU 62 far 2 99 3 - 5.1-7.7 H GLN 101 - QD1 LEU 362 far 0 85 0 - 8.2-14.3 H LEU 68 - QD1 LEU 362 far 0 100 0 - 8.7-13.7 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.8-11.4 H GLN 101 - QD1 LEU 62 far 0 85 0 - 9.1-11.5 Violated in 1 structures by 0.01 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 0 out of 4 assignments used, quality = 0.00: H LEU 65 + QD1 LEU 62 poor 17 85 20 - 5.0-7.8 H ARG 66 + QD1 LEU 62 far 3 63 5 - 5.7-7.9 H LEU 65 + QD1 LEU 362 far 2 85 3 - 4.3-10.2 H ARG 66 + QD1 LEU 362 far 2 63 3 - 5.1-9.4 Violated in 18 structures by 0.51 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.83: H GLU 113 + QD1 LEU 62 OK 83 87 95 100 2.5-4.9 1274=81, 2.9/3837=81, 1275/2.1=66, 3.7/3792=60...(21) H GLU 113 - QD1 LEU 362 far 7 87 8 - 4.9-8.1 H VAL 88 - QD1 LEU 362 far 0 95 0 - 5.7-11.6 H GLY 110 - QD1 LEU 62 far 0 63 0 - 5.9-10.3 H GLY 110 - QD1 LEU 362 far 0 63 0 - 6.1-13.1 H VAL 88 - QD1 LEU 62 far 0 95 0 - 6.9-9.4 Violated in 4 structures by 0.11 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 10 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.3-3.9 147=69, 2.2/2309=43, 2.4/4212=42, 1687/1678=34...(30) QD PHE 92 + QD2 LEU 362 OK 44 100 48 93 2.1-6.2 147=31, 2.2/166=18, 2.4/4212=17, 144/4266=14...(30) HE22 GLN 59 - QD2 LEU 362 far 10 100 10 - 3.9-10.8 HZ PHE 92 - QD2 LEU 62 far 6 73 8 - 3.6-6.0 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 4.6-8.6 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 5.4-7.8 H LEU 96 - QD2 LEU 362 far 0 85 0 - 5.4-10.9 H PHE 50 - QD2 LEU 362 far 0 81 0 - 5.7-13.4 H LEU 96 - QD2 LEU 62 far 0 85 0 - 5.9-10.0 H PHE 50 - QD2 LEU 62 far 0 81 0 - 6.8-11.0 Violated in 2 structures by 0.01 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.95: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 1.8-4.6 166=57, 2.2/147=57, 1688/1678=44, 1657/1618=38...(29) QE PHE 92 + QD2 LEU 362 OK 31 93 35 96 3.9-6.2 ~4306=53, 166=28, 2.2/147=26, 2302/2.1=25...(26) QD PHE 50 - QD2 LEU 362 far 10 97 10 - 3.1-9.7 QD PHE 50 - QD2 LEU 62 far 7 97 8 - 3.3-7.9 HD2 HIS 51 - QD2 LEU 362 far 0 100 0 - 7.2-15.0 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 9.6-13.3 Violated in 2 structures by 0.03 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 2 out of 6 assignments used, quality = 0.65: QE PHE 47 + QD2 LEU 62 OK 52 100 53 100 4.4-7.3 2405/2374=76, 2397/2361=57, 2762/2262=45, 316/3148=42...(12) QE PHE 47 + QD2 LEU 362 OK 27 100 35 76 4.3-9.4 2397/4281=22, 425/2317=20, 3154/3141=17, 98/2312=14...(11) H GLU 67 - QD2 LEU 362 far 2 78 3 - 5.7-9.7 H GLU 67 - QD2 LEU 62 far 0 78 0 - 6.2-8.0 HZ2 TRP 72 - QD2 LEU 362 far 0 100 0 - 9.2-15.1 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 9.5-13.0 Violated in 16 structures by 0.85 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.92 A increased from 4.37 A): 6 out of 10 assignments used, quality = 0.97: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 2.1-4.9 5.1=88, 3.6/779=86, 1878/3.1=72, 176/4.4=64...(21) H GLU 90 + QD2 LEU 362 OK 40 100 43 94 1.4-10.5 ~4305=57, 411/147=23, 406/2317=20, 404/2314=18...(17) H GLU 90 + QD2 LEU 62 OK 39 100 40 97 3.4-8.0 404/2314=49, 3.6/3177=43, 6.9/4207=35, 402/2310=30...(12) H ALA 63 + QD2 LEU 362 OK 25 81 38 81 2.3-7.9 5.1/2269=22, 904=19, 1878/152=16, 6.0/2278=16...(16) H GLY 94 + QD2 LEU 362 OK 24 68 48 75 2.4-11.1 4.5/1173=22, 430/2317=14, 2299/2.1=10, 7.0/4212=9...(20) H GLY 94 + QD2 LEU 62 OK 21 68 38 81 4.4-9.0 4.5/1173=27, 7.0/4212=23, 430/2317=20, 6.8/3228=19...(12) H HIS 51 - QD2 LEU 362 far 2 73 3 - 4.6-13.4 H HIS 51 - QD2 LEU 62 far 0 73 0 - 5.9-11.7 H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.1-7.5 H ALA 117 - QD2 LEU 362 far 0 97 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.50 A increased from 5.15 A): 3 out of 6 assignments used, quality = 0.84: H GLN 91 + QD2 LEU 62 OK 54 99 55 100 2.6-7.5 1153/2374=72, 1159/4207=51, 413/2317=45, 1158/3238=36...(21) H GLN 91 + QD2 LEU 362 OK 43 99 45 97 0.8-10.0 1160/3148=47, 413/2317=31, 1158/3238=18, 3155/3141=16...(26) H ALA 115 + QD2 LEU 62 OK 38 81 48 100 4.9-6.6 2.9/1678=87, 5.3/1618=67, 4310/2.1=66, 565/977=55...(12) H ALA 115 - QD2 LEU 362 far 0 81 0 - 6.8-10.1 H VAL 119 - QD2 LEU 62 far 0 76 0 - 7.9-9.6 H VAL 119 - QD2 LEU 362 far 0 76 0 - 9.7-11.8 Violated in 10 structures by 0.20 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 4.23 A increased from 3.76 A): 3 out of 8 assignments used, quality = 0.95: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 2.2-4.1 4.4=90, 3.0/779=81, 884/2.1=79, 883/3.1=66...(34) H LEU 93 + QD2 LEU 62 OK 45 100 48 96 2.4-7.4 1173=33, 4.6/147=33, 4.7/4212=31, 444/3238=26...(19) H LEU 93 + QD2 LEU 362 OK 41 100 45 91 2.1-9.8 4.5/4217=42, 1173=27, 421/2317=18, 2304/2.1=15...(20) H LEU 62 - QD2 LEU 362 poor 19 85 23 - 2.7-6.5 H GLN 64 - QD2 LEU 362 far 7 97 8 - 3.9-9.2 H GLN 64 - QD2 LEU 62 far 7 97 8 - 3.9-6.4 HE1 HIS 51 - QD2 LEU 362 far 0 85 0 - 6.2-15.6 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 9.2-14.4 Violated in 4 structures by 0.02 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.65: H LEU 89 + QD2 LEU 62 OK 56 99 58 99 2.9-6.1 4.1/4207=64, 3.0/3177=36, 1133=36, 3813/3747=36...(15) H LEU 89 + QD2 LEU 362 OK 21 99 28 77 3.1-8.6 3813/4268=37, 3.6/3141=12, 1133=12, 3.0/3177=11...(14) H ALA 116 - QD2 LEU 62 far 12 97 13 - 4.3-5.9 H GLN 59 - QD2 LEU 62 far 2 68 3 - 4.6-7.0 H GLN 59 - QD2 LEU 362 far 0 68 0 - 5.1-8.5 H ALA 116 - QD2 LEU 362 far 0 97 0 - 6.0-8.6 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.0-9.2 H LEU 68 - QD2 LEU 362 far 0 100 0 - 7.6-11.5 Violated in 15 structures by 0.74 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.50: H LEU 65 + QD2 LEU 62 OK 50 95 53 100 3.9-6.4 2408/2374=62, 938=55, 203/779=53, 2400/2361=46...(15) H LEU 65 - QD2 LEU 362 far 2 95 3 - 4.7-8.3 Violated in 19 structures by 0.92 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 5.02 A increased from 4.73 A): 2 out of 6 assignments used, quality = 0.97: H GLU 113 + QD2 LEU 62 OK 96 96 100 100 3.3-5.1 1275=94, 3.7/4210=82, 2307/2.1=79, 3814/3747=59...(21) H VAL 88 + QD2 LEU 62 OK 42 85 50 99 4.7-7.4 4.0/4207=83, 365/2314=43, 4.0/3148=42, 3.0/3141=39...(10) H VAL 88 - QD2 LEU 362 poor 17 85 30 68 4.2-9.7 3.0/3141=18, 365/2314=16, 1124=16, 4.0/2262=13...(12) H GLU 113 - QD2 LEU 362 far 17 96 18 - 4.6-8.0 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.3-10.2 H GLY 110 - QD2 LEU 362 far 0 78 0 - 7.8-13.5 Violated in 2 structures by 0.04 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.82: H PHE 92 + QD2 LEU 62 OK 66 98 68 100 1.8-6.1 2409/2374=47, 1169/4207=46, 4.0/4212=42, 1170/2261=41...(26) H PHE 92 + QD2 LEU 362 OK 45 98 48 97 1.4-8.6 430/4217=30, 1166/4266=26, 421/1173=21, 428/4.0=20...(29) Violated in 13 structures by 0.55 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 7 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 90 - HA ALA 363 far 9 93 10 - 2.3-18.8 H HIS 51 - HA ALA 363 far 0 99 0 - 6.0-21.7 H ALA 63 - HA ALA 363 far 0 100 0 - 6.8-12.6 H ALA 117 - HA ALA 63 far 0 65 0 - 7.9-14.0 H GLU 90 - HA ALA 63 far 0 93 0 - 9.0-11.5 H HIS 51 - HA ALA 63 far 0 99 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.76 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.96: H ARG 66 + HA ALA 63 OK 96 98 98 100 3.7-5.1 213=98, 208/3.6=57, 940/2422=34, 948/5.9=32...(11) H ARG 66 - HA ALA 363 far 2 98 3 - 5.3-13.7 Violated in 4 structures by 0.10 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.0-3.6 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 4.7-5.5 H LEU 93 - HA ALA 363 far 0 65 0 - 5.5-18.4 H LEU 62 - HA ALA 363 far 0 95 0 - 6.1-13.3 H GLN 64 - HA ALA 363 far 0 78 0 - 6.7-13.8 H LEU 93 - HA ALA 63 far 0 65 0 - 9.2-11.6 H LEU 45 - HA ALA 363 far 0 100 0 - 9.3-25.7 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 4.63 A increased from 3.90 A): 2 out of 10 assignments used, quality = 0.88: HG2 GLN 64 + QB ALA 63 OK 85 85 100 100 2.9-4.6 2326=78, 2339/1697=69, 3.5/917=57, 3.5/926=46...(9) HB3 ASP 120 + QB ALA 117 OK 24 36 65 100 3.7-6.4 3899/2.1=92, ~1492=55, ~3900=45, ~1289=38...(9) HG2 GLN 64 - QB ALA 363 far 11 85 13 - 4.3-11.5 HA ARG 44 - QB ALA 363 far 0 96 0 - 5.7-19.6 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 7.0-13.5 HB3 ASP 120 - QB ALA 417 far 0 36 0 - 8.0-12.1 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 8.0-15.7 HB3 TRP 72 - QB ALA 363 far 0 87 0 - 8.7-21.5 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 9.5-15.5 HG2 GLN 64 - QB ALA 117 far 0 48 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 21 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-2.9 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.2-2.5 2.5=100 HA ARG 44 - QB GLN 71 far 2 87 3 - 3.9-8.0 HG2 GLN 71 - QB GLU 67 far 1 53 3 - 3.6-6.3 HA ARG 44 - QB GLU 367 lone 0 64 43 0 2.7-19.2 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 4.4-6.7 QB PRO 40 - QB GLN 371 far 0 83 0 - 4.5-16.7 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.9-8.0 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.1-6.9 QB PRO 40 - QB GLU 367 far 0 61 0 - 5.2-20.4 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 5.2-12.3 HA ARG 44 - QB GLN 371 far 0 87 0 - 5.7-17.9 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 6.6-15.1 HA ARG 44 - HB3 GLN 364 far 0 98 0 - 6.9-21.7 HG2 GLN 71 - QB GLU 367 far 0 53 0 - 7.0-16.2 HG2 GLN 64 - HB2 GLU 360 far 0 56 0 - 7.5-15.3 HA ARG 44 - QB GLU 67 far 0 64 0 - 7.7-9.9 HG2 GLN 64 - HB3 GLN 364 far 0 100 0 - 8.0-16.5 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 8.6-12.2 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.7-11.1 HG2 GLN 64 - QB GLU 367 far 0 68 0 - 9.4-14.9 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 13 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 2 87 3 - 3.2-7.6 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.3-7.2 QG GLU 90 - HB2 GLN 364 far 0 100 0 - 5.3-20.4 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 6.2-8.9 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.5-10.1 HB3 GLN 64 - HB2 GLN 364 far 0 100 0 - 7.9-16.4 QB GLU 67 - HB2 GLN 364 far 0 76 0 - 8.2-14.8 HB2 GLU 60 - HB2 GLN 364 far 0 85 0 - 8.2-15.1 QB GLU 85 - HB2 GLN 364 far 0 78 0 - 8.4-18.1 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.6-11.8 HB2 LEU 68 - HB2 GLN 364 far 0 87 0 - 8.7-18.8 QG GLU 53 - HB2 GLN 364 far 0 99 0 - 8.8-18.1 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 10 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 4.2-16.7 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 7.1-14.6 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 7.1-18.3 QB GLU 90 - HB2 GLN 364 far 0 99 0 - 7.3-19.0 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 7.8-17.1 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.1-12.5 HG3 GLN 64 - HB2 GLN 364 far 0 100 0 - 8.2-15.4 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 8.5-11.7 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 64 - HG3 GLN 364 far 0 100 0 - 7.7-14.9 HA ARG 44 - HG3 GLN 364 far 0 100 0 - 9.1-22.0 HB3 ASP 120 - HG3 GLN 64 far 0 97 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.63 A increased from 4.11 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 64 OK 92 92 100 100 2.9-4.6 911/907=79, 2321=61, 900/895=57, 917/912=53...(9) QB ALA 63 - HG2 GLN 364 far 11 92 13 - 4.3-11.5 QG ARG 66 - HG2 GLN 64 far 5 65 8 - 4.8-8.9 QG ARG 66 - HG2 GLN 364 far 0 65 0 - 7.6-12.7 Violated in 1 structures by 0.01 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + HG2 GLN 64 far 0 89 0 - 8.7-13.5 QD2 LEU 87 + HG2 GLN 364 far 0 89 0 - 9.2-15.7 Violated in 20 structures by 5.48 A. Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + HB2 GLN 64 far 0 89 0 - 7.2-12.2 QD2 LEU 87 + HB2 GLN 364 far 0 89 0 - 8.2-14.5 Violated in 20 structures by 4.36 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.80: HA ALA 61 + HG2 GLN 64 OK 80 87 93 100 2.4-5.6 2349/1.8=88, 2330/3.0=57, 185/912=52, 3.6/879=44...(9) HA ALA 61 - HG2 GLN 364 far 2 87 3 - 4.5-13.6 HB THR 56 - HG2 GLN 64 far 0 99 0 - 6.6-9.3 HB2 SER 111 - HG2 GLN 364 far 0 97 0 - 6.8-19.8 HB THR 56 - HG2 GLN 364 far 0 99 0 - 8.8-18.9 Violated in 2 structures by 0.06 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.97 A increased from 4.19 A): 1 out of 4 assignments used, quality = 0.92: HA ALA 61 + HB2 GLN 64 OK 92 95 98 100 3.1-5.4 2349/2334=83, 2329/3.0=74, 71/264=64, 207/931=53...(7) HA ALA 61 - HB2 GLN 364 far 0 95 0 - 7.5-14.7 HB THR 56 - HB2 GLN 64 far 0 95 0 - 7.8-10.4 HB2 SER 111 - HB2 GLN 364 far 0 99 0 - 8.7-19.9 Violated in 2 structures by 0.04 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 31 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.4 3.0=100 HA GLN 64 + QB GLU 67 OK 29 68 63 67 2.1-5.7 2454/2.5=33, 214/3.3=20, 1340=19, 2453/2.5=18 HA TYR 52 - HB2 GLU 360 far 5 40 13 - 2.4-15.9 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 3.9-7.6 HA ALA 63 - QB GLU 67 far 0 49 0 - 4.3-7.9 HA PHE 50 - HB3 GLN 364 far 0 83 0 - 4.8-20.2 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 5.2-8.7 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 5.4-21.2 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 5.7-6.6 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 5.7-11.6 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.0-7.9 HD2 PRO 112 - HB2 GLU 360 far 0 50 0 - 7.1-18.7 HA ARG 74 - QB GLN 371 far 0 84 0 - 7.1-14.1 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.1-9.4 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 7.1-16.7 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.3-8.8 HA GLN 64 - QB GLN 71 far 0 91 0 - 7.7-10.9 HA ARG 74 - QB GLU 67 far 0 62 0 - 7.8-10.9 HA ALA 63 - HB3 GLN 364 far 0 83 0 - 7.8-15.8 HA PHE 50 - QB GLU 367 far 0 49 0 - 7.9-20.2 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 8.1-12.4 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 8.2-14.9 HA TYR 52 - HB3 GLN 364 far 0 83 0 - 8.2-18.2 HA ALA 63 - QB GLU 367 far 0 49 0 - 8.3-13.8 HA ARG 74 - QB GLU 367 far 0 62 0 - 8.3-15.8 HA PHE 50 - QB GLU 67 far 0 49 0 - 8.4-11.4 HD2 PRO 112 - HB3 GLN 364 far 0 96 0 - 8.7-19.4 HA GLN 64 - HB3 GLN 364 far 0 100 0 - 9.1-15.8 HA GLN 64 - QB GLU 367 far 0 68 0 - 9.1-13.2 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 9.6-14.0 HA ALA 63 - QB GLN 71 far 0 70 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.78 A increased from 3.83 A): 3 out of 15 assignments used, quality = 0.82: HB THR 56 + HB2 GLU 60 OK 46 49 95 100 3.4-5.0 2102/1.8=74, 2105/3.0=69, ~2233=69, 2104/3.0=54...(14) HA ALA 61 + HB2 GLU 60 OK 43 49 90 99 3.9-5.5 2.9/891=74, 5.9=54, ~1606=43, 2256/4.1=42...(9) HA ALA 61 + HB3 GLN 64 OK 40 95 43 100 1.8-5.9 2349/3.0=78, 2330/1.8=75, 2329/3.0=69, 207/4.3=47...(7) HA ALA 61 - HB2 GLU 360 far 1 49 3 - 5.1-14.5 HB THR 56 - HB2 GLU 360 far 0 49 0 - 5.4-14.9 HA ALA 61 - HB3 GLN 364 far 0 95 0 - 6.5-15.1 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.4-10.9 HB2 SER 111 - HB2 GLU 360 far 0 55 0 - 7.6-19.3 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.7-9.5 HB THR 56 - HB3 GLN 64 far 0 95 0 - 7.8-10.3 HB2 SER 111 - QB GLU 367 far 0 66 0 - 7.9-18.2 HB2 SER 111 - QB GLU 67 far 0 66 0 - 8.6-16.6 HA ALA 61 - QB GLU 367 far 0 60 0 - 9.3-15.6 HB2 SER 111 - HB3 GLN 364 far 0 99 0 - 9.5-21.2 HA ALA 55 - HB2 GLU 360 far 0 34 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 9 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG2 GLN 364 far 2 89 3 - 1.7-15.6 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 6.1-15.6 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 7.4-14.7 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.7-14.9 HB3 CYS 69 - HG2 GLN 364 far 0 68 0 - 7.7-18.4 QB GLU 90 - HG2 GLN 364 far 0 97 0 - 8.0-19.6 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 8.3-10.7 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.91 A increased from 2.74 A): 1 out of 6 assignments used, quality = 0.98: HB2 GLN 64 + HG3 GLN 64 OK 98 100 100 98 2.2-2.9 3.0=96, 909/908=32, 931/2352=22, 2330/2349=17 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 5.9-8.8 HB2 LEU 89 - HG3 GLN 364 far 0 89 0 - 8.2-20.2 HB2 GLN 64 - HG3 GLN 364 far 0 100 0 - 8.2-15.4 HG3 GLU 85 - HG3 GLN 364 far 0 73 0 - 9.3-22.4 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 10.0-12.1 Violated in 4 structures by 0.01 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 3.07 A increased from 2.73 A): 1 out of 12 assignments used, quality = 1.00: HB3 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.2-6.3 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.9-8.5 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 5.7-9.4 QG GLU 90 - HG3 GLN 364 far 0 100 0 - 6.2-21.0 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 6.2-9.1 QG GLU 53 - HG3 GLN 364 far 0 99 0 - 7.6-17.2 HB2 GLU 60 - HG3 GLN 364 far 0 85 0 - 7.9-13.7 HB2 LEU 68 - HG3 GLN 364 far 0 87 0 - 7.9-18.3 QB GLU 85 - HG3 GLN 364 far 0 78 0 - 8.0-18.4 HB3 GLN 64 - HG3 GLN 364 far 0 100 0 - 9.5-15.8 QB GLU 67 - HG3 GLN 364 far 0 76 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.5-3.8 3.5=100 H PHE 50 - HG2 GLN 364 lone 0 85 33 1 3.0-19.3 H PHE 50 - HG2 GLN 64 far 0 85 0 - 5.5-11.3 HE22 GLN 64 - HG2 GLN 364 far 0 100 0 - 8.0-17.8 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 9.0-12.8 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.1 3.5=100 H PHE 47 - HG2 GLN 364 far 0 99 0 - 6.4-20.9 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.2-16.4 H PHE 47 - HG2 GLN 64 far 0 99 0 - 7.7-13.0 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + HG2 GLN 364 far 16 89 18 - 3.7-15.7 QE PHE 47 + HG2 GLN 64 far 0 89 0 - 7.0-9.3 Violated in 19 structures by 3.10 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 9 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.0-3.3 907=100, 908/1.8=70, 909/3.0=55, 2347/3.0=48...(19) H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.6-6.8 HE1 HIS 51 - HG2 GLN 364 far 0 71 0 - 6.1-21.1 H LEU 62 - HG2 GLN 364 far 0 95 0 - 6.3-11.6 H GLN 64 - HG2 GLN 364 far 0 100 0 - 7.6-14.4 H LEU 93 - HG2 GLN 364 far 0 100 0 - 8.3-18.5 H LEU 93 - HG2 GLN 64 far 0 100 0 - 9.2-12.8 H LEU 45 - HG2 GLN 364 far 0 78 0 - 9.7-24.6 HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 9.9-14.6 Violated in 1 structures by 0.02 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.97: H LEU 65 + HG2 GLN 64 OK 97 100 98 100 3.1-5.2 2352/1.8=84, 939=83, 931/3.0=77, 201/2339=77...(14) H LEU 65 - HG2 GLN 364 far 0 100 0 - 5.8-13.1 Violated in 2 structures by 0.04 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 4.02 A increased from 3.57 A): 1 out of 15 assignments used, quality = 0.91: H TRP 72 + QB GLN 71 OK 91 91 100 100 2.6-4.0 3.9=100 QE PHE 47 - QB GLU 367 poor 20 46 43 - 1.3-14.8 HZ2 TRP 72 - QB GLN 371 poor 18 74 25 - 2.7-19.1 QE PHE 47 - HB3 GLN 364 far 14 78 18 - 2.7-16.4 HZ2 TRP 72 - QB GLU 367 far 9 53 18 - 3.4-20.6 H TRP 72 - QB GLU 367 far 0 68 0 - 5.6-17.4 QE PHE 47 - QB GLN 371 far 0 65 0 - 5.8-15.3 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 6.0-8.4 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.2-7.3 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.0-9.6 H TRP 72 - QB GLU 67 far 0 68 0 - 7.2-9.0 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 8.0-18.5 H TRP 72 - QB GLN 371 far 0 91 0 - 8.0-13.9 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.0-10.4 HZ2 TRP 72 - HB3 GLN 364 far 0 87 0 - 9.3-24.1 Violated in 1 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + HB2 GLN 364 poor 16 78 20 - 3.6-14.9 QE PHE 47 + HB2 GLN 64 far 0 78 0 - 5.7-7.9 HZ2 TRP 72 + HB2 GLN 364 far 0 87 0 - 9.6-22.6 Violated in 17 structures by 2.04 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.6-3.4 909=100, 2347/1.8=68, 2339/3.0=59, 908/2334=58...(19) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.7-7.0 H GLN 64 - HB2 GLN 364 far 0 100 0 - 7.9-13.6 HE1 HIS 51 - HB2 GLN 364 far 0 71 0 - 8.6-22.4 H LEU 62 - HB2 GLN 364 far 0 95 0 - 8.7-12.6 H LEU 93 - HB2 GLN 64 far 0 100 0 - 8.8-13.2 H LEU 93 - HB2 GLN 364 far 0 100 0 - 8.8-18.2 H LEU 45 - HB2 GLN 364 far 0 78 0 - 8.9-23.1 Violated in 3 structures by 0.01 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 1.8-4.0 931=97, 201/909=66, 2352/2334=58, 2340/3.0=52...(15) H LEU 65 - HB2 GLN 364 far 0 100 0 - 8.3-13.4 HE ARG 44 - HB2 GLN 364 far 0 100 0 - 9.6-26.1 Violated in 3 structures by 0.03 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 15 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-2.9 3.0=100 HE1 HIS 51 - HA TYR 352 far 1 43 3 - 4.0-19.2 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 4.9-5.9 H LEU 62 - HA TYR 52 far 0 62 0 - 5.8-8.5 H LEU 62 - HA TYR 352 far 0 62 0 - 6.0-14.6 H LEU 62 - HA GLN 64 far 0 95 0 - 6.5-7.3 H GLN 64 - HA TYR 52 far 0 70 0 - 6.8-10.1 H LEU 45 - HA GLN 364 far 0 78 0 - 7.1-24.4 H LEU 93 - HA TYR 52 far 0 71 0 - 7.3-10.9 H LEU 62 - HA GLN 364 far 0 95 0 - 7.7-13.5 H GLN 64 - HA TYR 352 far 0 70 0 - 7.9-17.0 H GLN 64 - HA GLN 364 far 0 100 0 - 8.4-13.3 H LEU 93 - HA TYR 352 far 0 71 0 - 9.0-15.9 H LEU 93 - HA GLN 364 far 0 100 0 - 9.3-19.6 HE1 HIS 51 - HA GLN 364 far 0 71 0 - 9.4-24.3 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 2.9-3.5 3.6=100 H LEU 65 - HA GLN 364 far 0 100 0 - 6.1-13.3 H LEU 65 - HA TYR 52 far 0 70 0 - 7.6-10.4 HE ARG 44 - HA GLN 364 far 0 99 0 - 8.4-27.0 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.82 A increased from 3.60 A): 1 out of 22 assignments used, quality = 0.99: H GLN 64 + HB3 GLN 64 OK 99 100 100 99 2.5-3.8 3.8=99 H LEU 45 - QB GLU 367 poor 17 46 38 - 3.6-22.2 H GLN 64 - QB GLU 67 far 3 67 5 - 4.3-7.7 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 4.6-19.4 H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.7-5.9 H LEU 62 - HB3 GLN 64 far 0 95 0 - 5.0-7.7 H LEU 45 - QB GLN 71 far 0 65 0 - 5.5-9.2 H LEU 62 - HB2 GLU 360 far 0 49 0 - 5.5-12.2 H LEU 45 - QB GLN 371 far 0 65 0 - 5.7-20.6 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.8-7.3 H LEU 93 - HB2 GLU 360 far 0 56 0 - 6.8-19.2 H LEU 93 - HB2 GLU 60 far 0 56 0 - 7.7-13.1 H LEU 62 - QB GLU 67 far 0 60 0 - 7.7-11.1 HE1 HIS 51 - HB3 GLN 364 far 0 71 0 - 7.7-23.7 H LEU 93 - HB3 GLN 64 far 0 100 0 - 8.1-13.9 H LEU 45 - HB3 GLN 364 far 0 78 0 - 8.2-24.7 H LEU 62 - HB3 GLN 364 far 0 95 0 - 8.4-13.3 H GLN 64 - HB2 GLU 360 far 0 56 0 - 8.7-12.9 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 9.0-11.7 H GLN 64 - HB3 GLN 364 far 0 100 0 - 9.3-14.4 H LEU 93 - HB3 GLN 364 far 0 100 0 - 9.7-19.8 H GLN 64 - QB GLN 71 far 0 90 0 - 9.8-12.8 Violated in 1 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.50 A increased from 3.60 A): 2 out of 11 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 2.2-4.6 4.3=100 H LEU 65 + QB GLU 67 OK 36 67 58 93 4.2-6.7 2478/2.5=45, 932=25, 930/7.7=20, 933/7.7=20...(14) HE ARG 44 - QB GLU 367 poor 15 68 43 52 3.6-23.6 ~1820=33, 653/2.5=27, ~1833=2 HE ARG 44 - QB GLN 371 lone 3 91 45 6 1.7-21.8 651/7.3=4, ~273=2 HE ARG 44 - QB GLN 71 far 0 91 0 - 5.9-11.4 H LEU 65 - HB3 GLN 364 far 0 100 0 - 7.2-14.1 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.2-9.5 H LEU 65 - HB2 GLU 360 far 0 56 0 - 8.0-15.4 H LEU 65 - QB GLU 367 far 0 67 0 - 8.3-13.2 HE ARG 44 - HB3 GLN 364 far 0 100 0 - 9.0-27.5 H LEU 65 - QB GLN 71 far 0 90 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 4.08 A increased from 3.84 A): 1 out of 5 assignments used, quality = 0.90: HA ALA 61 + HG3 GLN 64 OK 90 95 100 95 1.3-4.1 2329/1.8=63, 2330/2334=46, 185/3.5=38, 207/2352=33...(7) HA ALA 61 - HG3 GLN 364 far 0 95 0 - 5.5-13.6 HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.3-8.8 HB2 SER 111 - HG3 GLN 364 far 0 99 0 - 7.9-19.4 HB THR 56 - HG3 GLN 364 far 0 95 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 6 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.4-2.5 908=100, 907/1.8=77, 909/2334=60, 2347/3.0=51...(19) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.4-5.2 H LEU 62 - HG3 GLN 364 far 0 99 0 - 6.3-12.1 H LEU 93 - HG3 GLN 364 far 0 99 0 - 6.8-18.8 H GLN 64 - HG3 GLN 364 far 0 100 0 - 8.5-13.2 H LEU 93 - HG3 GLN 64 far 0 99 0 - 9.1-11.9 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 2.9-4.2 931/3.0=69, 2340/1.8=68, 201/908=68, 5.3=53...(13) H LEU 65 - HG3 GLN 364 far 0 100 0 - 6.6-13.1 Violated in 2 structures by 0.05 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.4-3.8 3.5=100 H PHE 50 - HG3 GLN 364 far 11 85 13 - 4.0-20.2 H PHE 50 - HG3 GLN 64 far 0 85 0 - 6.6-10.2 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 8.4-11.9 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 9.3-15.8 HE22 GLN 64 - HG3 GLN 364 far 0 100 0 - 9.3-17.5 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + HG3 GLN 364 far 6 63 10 - 4.6-16.2 QE PHE 47 + HG3 GLN 64 far 0 63 0 - 7.0-8.8 Violated in 20 structures by 3.07 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 12 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 98 99 100 99 3.5-4.3 3.0/943=71, 2430/2364=43, 3.6/954=39, 6.1=37...(18) HA LEU 62 + HB3 LEU 65 OK 74 97 78 100 2.3-5.6 2369/3.1=60, 2368/3.1=56, 2356/1.8=50, 203/933=49...(16) HA LEU 62 - HB3 LEU 365 far 0 97 0 - 5.6-11.4 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 6.0-12.3 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.1-9.3 HA ARG 66 - HB3 LEU 365 far 0 99 0 - 6.1-11.9 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 6.2-10.4 HA3 GLY 94 - HB3 LEU 365 far 0 100 0 - 8.0-18.3 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 8.5-11.8 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 8.7-12.9 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 9.0-16.1 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 9.1-12.3 Violated in 1 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 14 assignments used, quality = 0.86: HA LEU 62 + HB2 LEU 65 OK 77 100 78 99 1.6-5.9 2368/3.1=54, 2369/3.1=54, 203/930=47, 779/2366=37...(16) HA ARG 66 + HB2 LEU 65 OK 39 89 45 98 3.9-5.6 ~943=46, 2355/1.8=41, 6.1=35, 6.4/930=28...(17) HA LEU 62 - HB2 LEU 365 far 0 100 0 - 5.7-12.6 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 5.7-10.6 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 5.8-13.2 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 6.4-17.4 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 6.5-11.0 HA ARG 66 - HB2 LEU 365 far 0 89 0 - 6.8-13.5 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 7.3-10.7 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 7.4-11.9 HA3 GLY 94 - HB2 LEU 365 far 0 100 0 - 8.0-18.3 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 8.2-13.7 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 8.7-12.9 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 8.8-17.1 Violated in 11 structures by 0.22 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.7 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 4.4-7.5 HB3 LEU 65 - QD1 LEU 365 far 0 100 0 - 5.3-8.0 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 5.5-12.6 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 5.7-8.2 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 6.9-14.5 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 7.4-11.2 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 7.6-10.8 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 15 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 HB2 LEU 65 - QD1 LEU 365 far 0 100 0 - 5.3-8.2 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 5.4-12.5 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.7-7.6 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 6.9-10.5 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 7.1-13.6 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.6-9.9 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 8.1-12.8 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.9-13.2 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 9.0-11.8 HB2 ARG 74 - QD1 LEU 65 far 0 73 0 - 9.1-14.8 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.3-12.3 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 9.8-14.4 QB ARG 46 - QD1 LEU 365 far 0 81 0 - 9.9-13.5 HB2 GLU 53 - QD1 LEU 365 far 0 63 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 4.14 A increased from 3.90 A): 2 out of 9 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.7-4.3 2014=84, 2.5/281=83, 1.8/2370=83, ~283=48...(13) HB2 PHE 47 + QD2 LEU 65 OK 46 89 53 98 2.8-6.1 2.4/303=66, ~304=44, 4.4/2405=43, 3.0/2379=39...(8) HB2 PHE 50 - QD2 LEU 365 far 0 100 0 - 5.2-10.8 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 7.3-10.4 HB2 PHE 47 - QD2 LEU 365 far 0 89 0 - 7.7-11.8 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 8.1-12.1 HD2 ARG 70 - QD2 LEU 365 far 0 63 0 - 8.2-16.4 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.7-12.2 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 5.02 A increased from 4.23 A): 3 out of 8 assignments used, quality = 0.89: HB3 PHE 92 + QD2 LEU 65 OK 74 76 98 100 2.7-5.2 2.4/2402=89, 3.0/3229=73, ~3230=61, ~4288=61...(20) HB2 PHE 92 + QD2 LEU 65 OK 49 63 78 100 3.1-6.5 2.4/2402=89, 3.0/3229=73, ~4285=71, ~3230=61...(18) HD2 ARG 66 + QD2 LEU 365 OK 21 92 40 57 1.7-13.9 2.5/4295=22, ~4283=18, ~2413=11, 2436/319=7...(9) HD2 ARG 66 - QD2 LEU 65 far 11 92 13 - 1.6-8.3 HB3 PHE 92 - QD2 LEU 365 far 0 76 0 - 5.6-8.8 HB2 PHE 92 - QD2 LEU 365 far 0 63 0 - 6.6-9.9 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.7-8.3 HB2 CYS 49 - QD2 LEU 365 far 0 99 0 - 8.7-16.0 Violated in 1 structures by 0.03 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.5-3.6 2374/2.1=68, 2261=64, 779/2368=42, 2315/2400=35...(31) QD2 LEU 62 + QD1 LEU 365 OK 37 99 45 83 1.7-6.0 2261=25, 4215/149=20, 2317/1170=12, 2.1/2280=10...(25) HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 6.8-11.2 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.9-9.6 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 7.8-10.7 HB3 ARG 44 - QD1 LEU 365 far 0 100 0 - 8.4-14.9 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 9 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 4.3-7.4 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 4.3-7.7 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 4.6-9.2 HG LEU 65 - QD1 LEU 365 far 0 99 0 - 4.7-8.4 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.4-9.5 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 7.5-11.0 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 365 far 0 100 0 - 4.7-8.4 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 4.8-8.9 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 5.6-10.9 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.7-9.6 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 7.1-13.2 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.7-11.1 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 8.4-13.1 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.89: QG1 VAL 88 + HB3 LEU 65 OK 89 96 95 98 1.5-4.6 2365/1.8=61, 945/943=49, 4207/2367=26, 2762/315=25...(14) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 5.5-9.4 QG1 VAL 88 - HB3 LEU 365 far 0 96 0 - 5.8-9.5 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 7.0-13.5 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.1-11.4 QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 9.6-15.7 Violated in 2 structures by 0.05 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.50 A increased from 4.00 A): 1 out of 6 assignments used, quality = 0.82: QG1 VAL 88 + HB2 LEU 65 OK 82 87 95 100 1.5-5.4 2364/1.8=88, 945/4.2=56, 4207/2366=42, 3147/6.2=31...(13) QG1 VAL 88 - HB2 LEU 365 far 0 87 0 - 6.4-10.8 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.8-11.0 QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 8.8-15.3 Violated in 4 structures by 0.11 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 8 assignments used, quality = 0.65: QD2 LEU 62 + HB2 LEU 65 OK 65 100 65 100 2.3-6.8 2374/3.1=84, 4207/2365=75, 2315/930=64, 2261/3.1=64...(16) QD2 LEU 62 - HB2 LEU 365 poor 19 100 30 63 4.6-9.8 2261/3.1=25, 1595/4142=17, 2367/1.8=16, 2375/3.0=12...(7) HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 7.3-11.4 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 7.9-11.0 QD1 LEU 73 - HB2 LEU 365 far 0 100 0 - 8.0-12.7 HB3 ARG 44 - HB2 LEU 365 far 0 96 0 - 8.5-19.2 Violated in 13 structures by 0.85 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.50 A increased from 5.04 A): 2 out of 8 assignments used, quality = 0.95: QD2 LEU 62 + HB3 LEU 65 OK 93 98 95 100 2.8-6.2 4207/2364=90, 2374/3.1=86, 2315/2382=72, 2366/1.8=70...(16) QD2 LEU 62 + HB3 LEU 365 OK 29 98 43 69 4.4-8.8 4281/3.1=27, 2366/1.8=20, 2310/315=20, 2375/3.0=15...(7) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 7.0-10.2 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 7.4-11.5 QD1 LEU 73 - HB3 LEU 365 far 0 100 0 - 7.4-11.6 HB3 ARG 44 - HB3 LEU 365 far 0 87 0 - 8.1-18.3 Violated in 1 structures by 0.01 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 2 out of 17 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.4-3.0 2369/2.1=59, 779/2361=40, 203/936=38, 3.0/887=34...(24) HA ARG 66 + QD1 LEU 65 OK 21 97 23 96 2.7-5.8 3.0/946=49, 2355/3.1=28, ~947=28, ~943=24...(16) HA LEU 62 - QD1 LEU 365 poor 20 99 20 - 2.6-8.3 HA3 GLY 94 - QD1 LEU 365 far 5 100 5 - 4.2-13.0 HA ARG 66 - QD1 LEU 365 far 2 97 3 - 4.2-9.8 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 4.7-8.9 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 5.4-8.5 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 5.8-8.8 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 5.9-11.7 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.0-8.4 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 6.5-13.3 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 7.5-10.7 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 8.0-11.1 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.5-10.9 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 8.6-11.2 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 8.7-10.9 HA LEU 45 - QD1 LEU 365 far 0 68 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.37 A increased from 4.11 A): 1 out of 13 assignments used, quality = 0.94: HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 1.5-4.9 2368/2.1=69, 779/2374=62, 203/937=48, 1603/1597=39...(19) HA LEU 62 - QD2 LEU 365 far 12 95 13 - 3.5-9.9 HA ARG 66 - QD2 LEU 365 far 5 99 5 - 3.9-11.7 HA ARG 66 - QD2 LEU 65 far 5 99 5 - 4.2-6.0 HA3 GLY 94 - QD2 LEU 365 far 2 99 3 - 4.8-13.4 HA3 GLY 94 - QD2 LEU 65 far 2 99 3 - 4.9-9.0 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 5.4-9.7 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 5.8-13.5 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 6.2-10.7 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 6.4-14.5 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 7.0-12.2 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 7.7-11.9 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.9-11.4 Violated in 4 structures by 0.04 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 6 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.8-3.8 2.5/281=76, 2011=70, 1.8/2014=61, ~283=41...(12) HB3 PHE 50 - QD2 LEU 365 far 0 100 0 - 5.1-10.8 HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 5.1-7.8 HB2 CYS 69 - QD2 LEU 365 far 0 96 0 - 7.8-11.3 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 7.9-11.2 HD3 ARG 44 - QD2 LEU 365 far 0 100 0 - 8.5-16.9 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 10 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.0-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 365 far 12 95 13 - 1.7-11.5 HB3 LEU 62 - QD2 LEU 65 far 9 95 10 - 3.3-6.8 HB3 LEU 65 - QD2 LEU 365 far 0 78 0 - 5.4-9.4 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 5.8-9.1 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 6.1-13.0 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 7.7-11.7 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 7.9-15.6 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 1 out of 10 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.1-7.7 HG LEU 65 - QD2 LEU 365 far 0 96 0 - 4.6-8.8 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 4.9-6.6 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 5.2-8.7 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 6.5-11.7 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 6.9-10.2 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 12 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 65 - QD2 LEU 365 far 0 100 0 - 3.8-6.1 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.4-7.2 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.6-8.7 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 5.3-10.9 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.4-8.0 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.7-10.0 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 7.4-11.3 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 7.6-15.4 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.7-9.3 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 8 assignments used, quality = 0.47: QD2 LEU 62 + QD2 LEU 65 OK 47 100 48 99 1.7-5.6 2261/2.1=55, 779/2369=41, 2315/2408=35, 2366/3.1=29...(21) QD2 LEU 62 - QD2 LEU 365 far 12 100 13 - 2.6-7.5 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 6.2-10.2 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 7.0-9.8 QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 7.7-11.1 HB3 ARG 44 - QD2 LEU 365 far 0 99 0 - 7.9-15.6 Violated in 19 structures by 0.93 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 5.50 A increased from 4.50 A): 2 out of 7 assignments used, quality = 0.97: QD2 LEU 62 + HG LEU 65 OK 96 98 98 100 3.4-6.0 2374/2.1=92, 2261/2.1=71, 2315/2393=65, 2366/3.0=60...(13) QD2 LEU 62 + HG LEU 365 OK 26 98 38 70 3.8-8.5 4281/2.1=29, 2366/3.0=17, 2367/3.0=17, 2310/317=15...(7) HB3 ARG 44 - HG LEU 65 far 0 87 0 - 8.2-11.8 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 8.5-11.8 HB3 ARG 44 - HG LEU 365 far 0 87 0 - 8.9-18.2 QD1 LEU 73 - HG LEU 365 far 0 100 0 - 9.2-13.3 Violated in 1 structures by 0.01 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 6.1-11.2 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 6.6-11.8 HB3 LEU 65 - HG LEU 365 far 0 100 0 - 6.8-10.6 HB3 LEU 93 - HG LEU 365 far 0 71 0 - 7.7-17.2 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 8.6-15.1 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.0-14.1 HB3 LEU 86 - HG LEU 365 far 0 99 0 - 9.6-19.2 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 7 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 65 - HG LEU 365 far 0 100 0 - 6.4-11.3 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 6.6-11.6 QB ARG 70 - HG LEU 65 far 0 65 0 - 6.9-10.3 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.8-10.4 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 7.9-16.3 QB ARG 70 - HG LEU 365 far 0 65 0 - 8.6-15.5 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 4 assignments used, quality = 0.96: QD1 LEU 68 + HA LEU 65 OK 96 97 100 98 1.7-3.8 2485=95, 2511/2386=27, 2513/6.3=16, 2499/6.8=16...(10) QD1 LEU 68 - HA LEU 365 far 0 97 0 - 7.7-13.1 Violated in 1 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 5.44 A increased from 4.58 A): 1 out of 4 assignments used, quality = 0.94: HA PHE 47 + QD2 LEU 65 OK 94 100 98 97 3.6-5.9 3.7/303=80, 5.6/2405=55, 7.2/291=34, 3.0/2359=28 HA3 GLY 57 - QD2 LEU 365 far 0 99 0 - 7.3-14.7 HA PHE 47 - QD2 LEU 365 far 0 100 0 - 8.3-12.6 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 8.5-11.5 Violated in 5 structures by 0.10 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 11 assignments used, quality = 0.97: HA LEU 62 + HG LEU 65 OK 95 95 100 100 1.6-5.0 2369/2.1=93, 2368/2.1=80, 203/935=62, 2356/3.0=52...(15) HA ARG 66 + HG LEU 65 OK 45 99 45 100 3.5-6.6 ~946=56, ~947=51, ~943=51, 2355/3.0=47...(14) HA LEU 62 - HG LEU 365 far 12 95 13 - 4.5-11.8 HA ARG 66 - HG LEU 365 far 7 99 8 - 5.3-12.8 HA3 GLY 94 - HG LEU 365 far 0 99 0 - 6.2-16.7 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 6.2-12.0 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 6.6-11.9 HA GLU 113 - HG LEU 65 far 0 100 0 - 7.0-11.9 HA GLU 113 - HG LEU 365 far 0 100 0 - 7.5-15.6 HD3 PRO 58 - HG LEU 365 far 0 81 0 - 9.4-17.6 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 9.8-14.8 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 9 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.5-3.4 315=97, 2.2/302=84, 2397/3.1=76, 2405/3.1=73...(22) H GLU 67 + HB3 LEU 65 OK 84 93 90 100 4.1-5.8 210/943=70, 954=61, 952/6.2=38, 3.6/2355=38...(15) QE PHE 47 - HB3 LEU 365 far 12 100 13 - 4.5-11.2 H GLU 67 - HB3 LEU 365 far 0 93 0 - 5.7-14.3 HH2 TRP 72 - HB3 LEU 365 far 0 73 0 - 6.0-15.8 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 6.7-9.3 HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 6.9-17.8 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 9.0-11.4 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.4-3.6 4.0=96, 930/1.8=82, 2400/3.1=56, 2408/3.1=54...(20) H LEU 65 - HB3 LEU 365 far 0 95 0 - 5.8-12.5 HE ARG 44 - HB3 LEU 65 far 0 98 0 - 9.2-13.8 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 8 assignments used, quality = 0.98: QE PHE 47 + HB2 LEU 65 OK 93 96 98 100 1.4-3.9 315/1.8=93, 317/3.0=73, 2397/3.1=72, 2405/3.1=69...(20) H GLU 67 + HB2 LEU 65 OK 67 99 68 100 4.5-6.5 210/4.2=75, 954/1.8=69, 952/6.2=45, 957/3.1=39...(16) QE PHE 47 - HB2 LEU 365 far 12 96 13 - 4.8-11.8 H GLU 67 - HB2 LEU 365 far 0 99 0 - 5.7-15.8 HH2 TRP 72 - HB2 LEU 365 far 0 89 0 - 6.6-16.6 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 6.9-10.0 HZ2 TRP 72 - HB2 LEU 365 far 0 90 0 - 7.8-18.9 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.0-3.6 4.0=95, 933/1.8=75, 2400/3.1=56, 2408/3.1=54...(19) H LEU 65 - HB2 LEU 365 far 2 95 3 - 4.5-13.3 HE ARG 44 - HB2 LEU 65 far 0 98 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 92 + HA LEU 65 far 0 81 0 - 6.6-9.1 QD PHE 92 + HA LEU 365 far 0 81 0 - 8.4-11.7 H LEU 96 + HA LEU 65 far 0 100 0 - 9.2-14.6 HE22 GLN 59 + HA LEU 365 far 0 71 0 - 10.0-19.2 Violated in 20 structures by 2.30 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.3-2.9 102=74, 302/3.0=66, 303/793=62, 304/4.0=58...(12) QD PHE 47 - HA LEU 365 far 0 98 0 - 5.7-13.4 Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.0-4.2 2.2/2386=75, 315/3.0=75, 2405/793=65, 2397/4.0=60...(12) H GLU 67 + HA LEU 65 OK 80 83 98 99 3.2-4.9 210/3.6=63, 954/3.0=40, 952/5.4=39, 6.9=30...(17) QE PHE 47 - HA LEU 365 lone 4 100 23 16 3.4-12.0 308/8.3=5, 2432/6.4=5, 2437/5.4=4, 2438/5.4=2 H GLU 67 - HA LEU 365 far 0 83 0 - 6.1-14.9 HZ2 TRP 72 - HA LEU 365 far 0 100 0 - 7.2-18.8 H TRP 72 - HA LEU 65 far 0 78 0 - 8.5-10.8 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.5-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.0-3.6 3.6=100 H LEU 65 - HA LEU 365 far 0 76 0 - 6.4-13.1 H ARG 66 - HA LEU 365 far 0 73 0 - 6.6-13.3 HE ARG 44 - HA LEU 365 far 0 85 0 - 8.4-22.4 HE ARG 44 - HA LEU 65 far 0 85 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.50 A increased from 5.34 A): 2 out of 7 assignments used, quality = 0.97: H GLN 64 + HB2 LEU 65 OK 94 99 95 100 3.8-5.9 201/930=93, 208/4.2=66, 2390/1.8=57, 909/6.6=49...(16) H LEU 62 + HB2 LEU 65 OK 54 90 60 100 3.9-7.3 3.6/4142=74, 3.0/2356=59, 887/3.1=57, ~2369=50...(17) H GLN 64 - HB2 LEU 365 far 12 99 13 - 4.1-15.2 H LEU 93 - HB2 LEU 65 far 5 100 5 - 5.8-8.7 H LEU 62 - HB2 LEU 365 far 0 90 0 - 6.7-13.9 H LEU 93 - HB2 LEU 365 far 0 100 0 - 7.9-14.5 H LEU 45 - HB2 LEU 65 far 0 71 0 - 9.3-12.7 Violated in 6 structures by 0.08 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 2 out of 7 assignments used, quality = 0.90: H GLN 64 + HB3 LEU 65 OK 84 99 85 100 4.4-6.5 201/933=91, 208/943=70, 2389/1.8=52, 909/6.6=49...(15) H LEU 62 + HB3 LEU 65 OK 36 90 40 100 4.1-7.6 887/3.1=57, 886/2364=55, ~2369=50, ~2356=45...(15) H GLN 64 - HB3 LEU 365 far 10 99 10 - 4.1-14.5 H LEU 93 - HB3 LEU 65 far 0 100 0 - 6.3-8.8 H LEU 62 - HB3 LEU 365 far 0 90 0 - 6.8-13.4 H LEU 93 - HB3 LEU 365 far 0 100 0 - 8.7-14.2 H LEU 45 - HB3 LEU 65 far 0 71 0 - 9.3-12.5 Violated in 5 structures by 0.05 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.3-5.0 2397/2.1=96, 2405/2.1=94, 315/3.0=88, 317=78...(17) H GLU 67 + HG LEU 65 OK 21 83 25 99 4.4-7.0 210/5.0=56, 954/3.0=53, 957/2.1=40, 952/6.6=36...(12) QE PHE 47 - HG LEU 365 poor 20 100 20 - 4.5-11.8 H GLU 67 - HG LEU 365 far 0 83 0 - 5.9-15.2 HZ2 TRP 72 - HG LEU 365 far 0 100 0 - 8.9-19.6 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.50 A increased from 5.41 A): 2 out of 8 assignments used, quality = 0.89: H GLN 64 + HG LEU 65 OK 74 99 75 100 2.5-6.5 201/935=82, 208/5.0=58, 2390/3.0=49, 2389/3.0=44...(16) H LEU 62 + HG LEU 65 OK 59 90 65 100 3.2-6.9 887/2.1=64, ~2369=62, ~2368=55, 3.0/2380=51...(16) H LEU 93 - HG LEU 65 far 15 100 15 - 4.4-9.0 H LEU 62 - HG LEU 365 far 9 90 10 - 5.2-13.2 H GLN 64 - HG LEU 365 lone 6 99 30 19 4.1-15.1 7.4/2375=7, 80/283=5, 2399/2.1=4, 2407/2.1=3 H LEU 93 - HG LEU 365 far 0 100 0 - 7.5-14.2 H LEU 45 - HG LEU 65 far 0 71 0 - 9.4-12.7 HE1 HIS 51 - HG LEU 365 far 0 78 0 - 9.7-19.3 Violated in 1 structures by 0.01 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.44 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.5-4.4 935=89, 2400/2.1=84, 2408/2.1=81, 2384/3.0=72...(17) H LEU 65 - HG LEU 365 far 0 89 0 - 6.0-13.2 Violated in 0 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 1 out of 8 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.4-3.6 3230=95, 3.0/4285=40, 3.0/1170=39, 3229/2.1=37...(25) HA GLN 91 - QD1 LEU 365 poor 15 85 43 42 1.2-11.3 2.5/3218=9, 3.9/3215=9, 3.9/3213=8, 3.6/1170=7...(8) HA GLN 91 - QD1 LEU 65 far 11 85 13 - 3.2-5.4 HA PHE 92 - QD1 LEU 365 far 0 100 0 - 4.0-8.3 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 4.1-7.0 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 6.2-9.8 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 8.4-11.7 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.7-10.9 Violated in 1 structures by 0.01 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 4.25 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.90: QD PHE 92 + QD1 LEU 65 OK 90 92 98 100 1.8-4.6 2402/2.1=75, 2.4/4285=71, 3.7/3230=64, 2.4/4286=57...(27) QD PHE 92 - QD1 LEU 365 far 5 92 5 - 4.1-6.8 HE22 GLN 59 - QD1 LEU 365 far 0 85 0 - 4.9-13.8 H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.3-8.6 H LEU 96 - QD1 LEU 365 far 0 100 0 - 6.7-11.6 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 6.9-9.8 Violated in 3 structures by 0.04 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 4.47 A increased from 3.76 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.4-4.5 284=100, 281/2.1=95, 283/2.1=92, 278/1712=70...(19) QE PHE 92 + QD1 LEU 65 OK 28 76 38 100 3.4-6.3 2.2/2395=77, ~2402=53, 4.4/4285=51, 4.4/4286=42...(18) QD PHE 50 - QD1 LEU 365 far 7 100 8 - 3.8-8.3 QE PHE 92 - QD1 LEU 365 far 4 76 5 - 4.4-8.1 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 7.6-10.8 HD2 HIS 51 - QD1 LEU 365 far 0 97 0 - 8.1-13.7 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 7 assignments used, quality = 0.97: QE PHE 47 + QD1 LEU 65 OK 97 100 98 100 1.7-4.5 2.2/304=72, 2405/2.1=67, 318=64, 317/2.1=61...(20) H GLU 67 - QD1 LEU 65 far 4 83 5 - 4.1-6.4 QE PHE 47 - QD1 LEU 365 far 2 100 3 - 4.1-8.6 H GLU 67 - QD1 LEU 365 far 0 83 0 - 4.8-11.6 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 7.7-14.7 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 7.9-10.6 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.6-11.6 Violated in 3 structures by 0.04 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 5.23 A increased from 4.18 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 3.0-5.5 304=98, 2.2/2397=96, 303/2.1=93, 302/3.1=81...(18) QD PHE 47 - QD1 LEU 365 far 0 98 0 - 5.8-9.1 HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 8.8-13.5 Violated in 4 structures by 0.05 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 9 assignments used, quality = 0.98: H LEU 62 + QD1 LEU 65 OK 81 90 90 100 3.0-4.6 3.0/2368=57, 887=54, 3.6/1598=52, ~2369=39...(26) H GLN 64 + QD1 LEU 65 OK 72 99 73 100 2.5-5.5 201/936=65, 208/946=40, 180/906=33, 2390/3.1=29...(23) H LEU 93 + QD1 LEU 65 OK 65 100 65 99 4.0-5.8 3.6/3230=68, 421/1170=48, 4.7/4285=45, 4.6/2395=44...(18) H LEU 62 - QD1 LEU 365 poor 16 90 30 60 3.1-9.4 887=17, 4.4/4281=14, 884/2280=10, 176/906=9...(12) H GLN 64 - QD1 LEU 365 poor 11 99 38 30 1.7-11.3 180/906=10, 7.4/4281=6, 7.1/887=5, 8.4/2280=3...(10) H LEU 93 - QD1 LEU 365 far 0 100 0 - 5.7-9.9 HE1 HIS 51 - QD1 LEU 365 far 0 78 0 - 7.5-15.6 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 8.6-12.3 H LEU 45 - QD1 LEU 65 far 0 71 0 - 8.8-11.6 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 3 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.6-3.7 936=88, 2408/2.1=68, 2393/2.1=58, 930/3.1=58...(22) H LEU 65 - QD1 LEU 365 far 4 89 5 - 3.7-9.6 HE ARG 44 - QD1 LEU 65 far 0 95 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 1.5-4.6 1170=82, 3.0/3230=74, 2409/2.1=48, 4.0/4285=48...(25) H PHE 92 + QD1 LEU 365 OK 22 99 35 65 3.3-8.6 1170=17, 2317/2261=13, 3.6/3219=12, 4.0/3218=11...(11) Violated in 0 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.32: QD PHE 92 + QD2 LEU 65 OK 32 92 35 100 3.5-6.2 2395/2.1=70, 3.7/3229=45, ~4285=43, 147/2374=36...(21) H LEU 96 - QD2 LEU 65 far 12 100 13 - 4.5-10.1 QD PHE 92 - QD2 LEU 365 far 2 92 3 - 4.6-8.1 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 5.4-14.9 H LEU 96 - QD2 LEU 365 far 0 100 0 - 7.7-11.7 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 7.8-11.8 Violated in 14 structures by 0.66 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.97: QD PHE 50 + QD2 LEU 65 OK 97 100 98 100 1.6-3.2 281=100, 283/2.1=77, 2.5/2370=65, 2.2/272=62...(18) QE PHE 92 - QD2 LEU 365 far 2 76 3 - 4.3-9.5 QD PHE 50 - QD2 LEU 365 far 0 100 0 - 4.4-8.6 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 4.9-8.0 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 6.8-8.9 HD2 HIS 51 - QD2 LEU 365 far 0 97 0 - 7.3-13.6 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 4.37 A increased from 3.68 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.8-4.2 303=98, 304/2.1=81, 2.2/2405=75, 302/3.1=62...(18) QD PHE 47 - QD2 LEU 365 far 0 98 0 - 5.9-9.5 HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 8.4-15.1 Violated in 5 structures by 0.04 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 4.22 A increased from 3.75 A): 1 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.3-4.3 319=89, 2397/2.1=77, 2.2/303=72, 317/2.1=67...(21) H GLU 67 - QD2 LEU 365 far 10 83 13 - 4.0-12.9 H GLU 67 - QD2 LEU 65 far 8 83 10 - 3.3-6.7 QE PHE 47 - QD2 LEU 365 far 5 100 5 - 4.3-9.4 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 7.4-15.3 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 7.4-11.0 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.1-11.5 Violated in 1 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A): 2 out of 10 assignments used, quality = 0.93: H HIS 51 + QD2 LEU 65 OK 75 90 83 100 4.3-6.4 4.5/281=82, 4.6/2370=74, 4.6/2014=68, 3.6/2035=64...(7) H ALA 63 + QD2 LEU 65 OK 73 95 78 100 2.2-6.8 3.6/2369=80, 202/937=74, 5.1/2374=67, 906/2.1=64...(11) H ALA 63 - QD2 LEU 365 poor 16 95 50 33 2.4-12.5 906/2.1=20, 76/272=6, 176/2407=4, 180/2407=3...(6) H GLU 90 - QD2 LEU 65 far 12 99 13 - 4.0-7.4 H GLU 90 - QD2 LEU 365 far 0 99 0 - 6.3-12.0 H HIS 51 - QD2 LEU 365 far 0 90 0 - 7.2-12.7 H THR 56 - QD2 LEU 365 far 0 71 0 - 8.8-16.1 H ALA 117 - QD2 LEU 65 far 0 85 0 - 8.8-11.9 H ALA 117 - QD2 LEU 365 far 0 85 0 - 9.2-14.9 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.45 A increased from 5.13 A): 3 out of 10 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 97 100 98 100 2.0-5.9 181/2408=87, 208/4.9=58, 6.3/793=52, 2390/3.1=46...(22) H LEU 62 + QD2 LEU 65 OK 93 98 95 100 2.5-5.9 3.0/2369=87, 4.4/2374=77, 882/1597=76, 887/2.1=70...(21) H LEU 93 + QD2 LEU 65 OK 50 100 50 100 4.2-7.5 3.6/3229=75, 4.6/2402=70, 421/2409=63, 1173/2374=37...(12) H LEU 62 - QD2 LEU 365 poor 15 98 33 47 3.6-10.7 887/2.1=22, 3242/3229=8, 419/1171=6, 80/281=6...(8) H GLN 64 - QD2 LEU 365 poor 11 100 48 23 1.9-12.6 180/2406=6, 80/281=4, 2399/2.1=4, 208/947=3...(8) HE1 HIS 51 - QD2 LEU 365 far 0 60 0 - 6.8-15.8 H LEU 93 - QD2 LEU 365 far 0 100 0 - 7.3-11.3 H LEU 45 - QD2 LEU 65 far 0 87 0 - 7.7-10.5 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 9.0-11.0 H LEU 45 - QD2 LEU 365 far 0 87 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.2-4.3 937=88, 2400/2.1=75, 3.0/793=72, 2393/2.1=62...(16) H LEU 65 - QD2 LEU 365 far 13 89 15 - 3.5-10.9 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 8.7-12.7 HE ARG 44 - QD2 LEU 365 far 0 95 0 - 9.1-18.6 Violated in 1 structures by 0.01 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 1.8-5.6 1171=92, 1170/2.1=81, 3.0/3229=77, 413/1153=70...(21) H PHE 92 - QD2 LEU 365 far 17 99 18 - 5.4-9.7 Violated in 2 structures by 0.03 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLN 91 - QG ARG 366 far 14 83 18 - 1.6-15.1 QB ARG 66 - QG ARG 366 far 5 100 5 - 2.4-8.3 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 5.5-10.2 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 5.7-12.6 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 6.6-14.0 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.46 A increased from 4.20 A): 2 out of 4 assignments used, quality = 0.95: QG2 VAL 88 + QG ARG 66 OK 92 100 93 100 3.1-5.3 4234/3.4=81, 3145/2.1=78, 3144=74, ~3147=65...(18) QG2 VAL 88 + QG ARG 366 OK 30 100 45 67 1.5-9.3 3144=24, 3150/2.5=16, 2425/2.1=15, 2.1/2412=13...(10) ?HB3 LEU 73 - QG ARG 366 far 12 99 13 - 4.0-16.7 Violated in 4 structures by 0.11 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.89 A increased from 4.60 A): 2 out of 10 assignments used, quality = 0.98: QG1 VAL 88 + QG ARG 66 OK 97 100 98 100 2.9-5.2 3147/2.1=100, 2430/3.4=71, 945/942=68, 4198=67...(21) QG1 VAL 88 + QG ARG 366 OK 26 100 33 79 3.1-9.4 2761/307=40, 2.1/2411=21, 4199/2.1=13, ~3150=12...(12) ?HB3 LEU 73 - QG ARG 366 far 12 100 13 - 4.0-16.7 QD2 LEU 86 - QG ARG 366 lone 4 92 23 17 3.6-13.8 3049/2413=8, 7.2/2411=7, 3078/2432=1 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 5.6-9.4 QG2 VAL 77 - QG ARG 366 far 0 85 0 - 6.7-15.6 QG1 VAL 77 - QG ARG 366 far 0 100 0 - 7.3-14.9 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 8.6-12.3 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 9.5-12.3 Violated in 4 structures by 0.06 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 4 out of 11 assignments used, quality = 0.94: QD1 LEU 65 + QG ARG 66 OK 67 100 68 99 2.8-6.4 946/942=75, 6.7=55, 936/6.9=44, 957/4.5=37...(13) QD1 LEU 65 + QG ARG 366 OK 51 100 53 97 2.8-10.8 304/307=78, 4282/4198=58, 4283=29, 2.1/4295=22...(8) QD1 LEU 87 + QG ARG 66 OK 43 96 50 90 4.0-7.1 2431/3.4=45, ~4226=40, 6.6/2411=33, 6.6/4198=32...(7) QD1 LEU 87 + QG ARG 366 OK 31 96 53 62 1.6-10.4 2431/3.3=21, ~4226=20, 6.6/2411=11, 2427/2.1=9...(10) QD1 LEU 84 - QG ARG 366 poor 15 96 28 59 4.4-10.9 ~4248=56, 2427/2.1=4 QD2 LEU 89 - QG ARG 366 far 5 93 5 - 5.5-13.0 QD1 LEU 84 - QG ARG 66 lone 1 96 58 1 4.8-7.6 QD2 LEU 45 - QG ARG 366 far 0 78 0 - 6.4-20.3 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 47 - QG ARG 366 far 15 99 15 - 4.6-17.1 HD3 ARG 66 - QG ARG 366 far 2 100 3 - 4.8-10.5 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 5.3-13.4 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.0-9.6 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 9 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HA CYS 69 - QG ARG 366 poor 18 73 25 - 3.1-16.0 HD2 ARG 66 - QG ARG 366 far 2 100 3 - 4.3-10.2 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 5.1-14.9 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 5.7-15.9 HA CYS 69 - QG ARG 66 far 0 73 0 - 6.2-7.8 HB2 CYS 49 - QG ARG 366 far 0 97 0 - 6.6-22.6 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 7.0-10.2 HE2 LYS 80 - QG ARG 366 far 0 97 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 1 out of 11 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.6-3.4 3.4=100 HA ARG 66 - QG ARG 366 poor 20 100 20 - 4.2-11.1 HA LEU 62 - QG ARG 66 far 8 78 10 - 3.7-7.5 HA LEU 62 - QG ARG 366 far 0 78 0 - 5.2-13.0 HA GLU 113 - QG ARG 66 far 0 100 0 - 5.5-12.1 HA LYS 80 - QG ARG 66 far 0 95 0 - 5.9-11.9 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 6.3-10.2 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 7.0-13.7 HA LYS 80 - QG ARG 366 far 0 95 0 - 7.4-14.4 HA GLU 113 - QG ARG 366 far 0 100 0 - 8.5-12.8 HA3 GLY 94 - QG ARG 366 far 0 92 0 - 8.8-19.8 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 9 assignments used, quality = 0.98: HA ALA 63 + QG ARG 66 OK 96 100 100 96 1.8-5.2 213/942=75, 2422/2.5=63, 2421/2.5=44, 214/4.5=14...(6) HA GLN 64 + QG ARG 66 OK 59 76 90 87 2.5-5.5 214/4.5=40, 6.8/942=36, 2453/2459=20, 2421/2.5=19...(9) HA GLU 85 - QG ARG 66 far 13 73 18 - 3.9-9.2 HA GLU 85 - QG ARG 366 far 4 73 5 - 4.7-13.3 HA ALA 63 - QG ARG 366 far 0 100 0 - 5.9-10.8 HA GLN 64 - QG ARG 366 far 0 76 0 - 8.1-12.2 HA GLU 114 - QG ARG 66 far 0 97 0 - 9.3-15.8 HA TYR 52 - QG ARG 366 far 0 100 0 - 9.5-18.5 HA TYR 52 - QG ARG 66 far 0 100 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-3.3 3.2=100 HG2 GLN 91 - HD3 ARG 366 far 12 83 15 - 2.7-17.3 QB ARG 66 - HD3 ARG 366 far 2 100 3 - 3.7-10.7 HB2 LYS 80 - HD2 ARG 378 far 0 60 0 - 4.4-19.3 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 4.5-12.1 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 6.2-15.2 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 7.8-11.0 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 9.0-16.9 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 19 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - HD3 ARG 366 far 1 49 3 - 4.2-19.9 HG2 LYS 80 - HD2 ARG 378 far 1 35 3 - 2.2-19.8 QG ARG 66 - HD3 ARG 366 far 0 100 0 - 4.8-10.5 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 4.8-9.7 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 5.5-13.5 QG ARG 48 - HD3 ARG 366 far 0 71 0 - 5.5-21.8 QB ALA 43 - HD3 ARG 366 far 0 90 0 - 5.7-19.3 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 5.7-13.6 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 6.1-15.0 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 6.5-12.0 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 6.5-17.0 QG ARG 74 - HD3 ARG 366 far 0 99 0 - 7.1-18.5 QG ARG 74 - HD2 ARG 378 far 0 68 0 - 7.9-16.5 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 8.5-14.2 HG LEU 45 - HD3 ARG 366 far 0 78 0 - 8.8-27.1 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 5.50 A increased from 4.88 A): 2 out of 12 assignments used, quality = 0.96: HA ALA 63 + HD3 ARG 66 OK 93 100 95 98 1.5-5.9 2422/1.8=79, 213/2439=69, 2418/2.5=51, 214/6.0=13...(6) HA GLN 64 + HD3 ARG 66 OK 39 87 53 85 3.7-8.0 6.8/2439=38, 214/6.0=36, 2418/2.5=31, 8.7/1292=23...(7) HA GLU 85 - HD3 ARG 66 poor 12 60 20 - 3.5-10.6 HA GLU 85 - HD3 ARG 366 far 8 60 13 - 5.2-14.9 HA ARG 74 - HD2 ARG 78 far 2 34 5 - 5.7-9.8 HA ALA 63 - HD3 ARG 366 far 0 100 0 - 6.6-13.2 HA GLN 64 - HD3 ARG 366 far 0 87 0 - 7.0-14.7 HA ARG 74 - HD3 ARG 366 far 0 57 0 - 7.3-18.3 HA ARG 74 - HD2 ARG 378 far 0 34 0 - 8.1-15.3 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 8.4-13.3 HA GLU 114 - HD3 ARG 66 far 0 92 0 - 8.6-16.4 HA TYR 52 - HD3 ARG 366 far 0 100 0 - 9.3-20.9 Violated in 3 structures by 0.01 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 11 assignments used, quality = 0.89: HA ALA 63 + HD2 ARG 66 OK 89 100 100 89 2.1-5.1 213/2441=55, 2421/1.8=45, 2418/2.5=41, 214/949=11...(7) HA GLN 64 - HD2 ARG 66 poor 17 87 25 78 3.9-7.2 214/949=31, 6.8/2441=29, 2418/2.5=25, 2421/1.8=19...(7) HA GLU 85 - HD2 ARG 66 poor 15 60 25 - 3.6-10.0 HA GLU 85 - HD2 ARG 366 far 2 60 3 - 5.3-13.4 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 5.7-9.8 HA ALA 63 - HD2 ARG 366 far 0 100 0 - 6.0-12.3 HA GLN 64 - HD2 ARG 366 far 0 87 0 - 7.2-14.7 HA ARG 74 - HD2 ARG 378 far 0 32 0 - 8.1-15.3 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 8.4-15.8 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 8.6-13.0 HA ARG 74 - HD2 ARG 366 far 0 57 0 - 8.9-17.3 Violated in 3 structures by 0.04 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-2.9 3.2=100 HG2 GLN 91 - HD2 ARG 366 far 12 83 15 - 1.5-16.3 QB ARG 66 - HD2 ARG 366 far 2 100 3 - 4.0-10.1 HB2 LYS 80 - HD2 ARG 378 far 0 57 0 - 4.4-19.3 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 5.2-11.4 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 7.2-13.7 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 7.8-11.0 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 8.6-16.2 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 9.2-15.9 Violated in 1 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 19 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 378 far 1 34 3 - 2.2-19.8 QG ARG 66 - HD2 ARG 366 far 0 100 0 - 4.3-10.2 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 4.8-9.7 QG ARG 48 - HD2 ARG 366 far 0 71 0 - 5.2-20.7 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 5.9-13.3 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 6.3-15.5 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 6.4-13.9 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 6.5-12.0 QB ALA 43 - HD2 ARG 366 far 0 90 0 - 6.8-18.4 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 7.1-14.5 QG ARG 74 - HD2 ARG 378 far 0 66 0 - 7.9-16.5 QG ARG 74 - HD2 ARG 366 far 0 99 0 - 8.3-17.6 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 8.5-14.2 HG LEU 45 - HD2 ARG 366 far 0 78 0 - 8.7-26.2 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.2-12.7 QG ARG 48 - HD2 ARG 66 far 0 71 0 - 9.3-15.7 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.98: QG2 VAL 88 + QB ARG 66 OK 97 100 98 100 1.5-4.2 2.1/3147=82, 3145=81, 4234/2.5=78, 944/941=47...(20) QG2 VAL 88 + QB ARG 366 OK 20 100 40 51 2.4-7.6 3145=14, 3144/2.1=13, 3150/3.2=10, 2.1/4199=8...(10) ?HB3 LEU 73 - QB ARG 366 far 2 99 3 - 3.9-14.9 Violated in 3 structures by 0.06 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 4.34 A increased from 3.86 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 1.6-4.5 3147=100, 2.1/3145=72, 4198/2.1=68, 2430/2.5=68...(24) QD2 LEU 86 - QB ARG 366 poor 18 92 20 - 3.6-12.1 QG1 VAL 88 - QB ARG 366 poor 15 100 23 68 3.8-7.8 2.1/2425=15, 4199=13, 2412/2.1=12, ~3144=12...(13) QD2 LEU 86 - QB ARG 66 far 9 92 10 - 4.4-8.2 ?HB3 LEU 73 - QB ARG 366 far 7 100 8 - 3.9-14.9 QG2 VAL 77 - QB ARG 366 far 0 85 0 - 6.6-14.6 QG1 VAL 77 - QB ARG 366 far 0 100 0 - 7.2-14.3 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.7-12.0 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 9.1-12.0 QD2 LEU 118 - QB ARG 66 far 0 97 0 - 10.0-14.1 Violated in 5 structures by 0.04 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 5.50 A increased from 4.41 A): 4 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 100 100 100 100 2.2-5.6 946/941=85, 6.3=67, 936/6.0=54, ~947=52...(14) QD1 LEU 87 + QB ARG 66 OK 88 96 95 97 2.3-5.7 6.6/3147=51, 2431/2.5=49, ~4226=47, 5.0/2448=43...(8) QD1 LEU 65 + QB ARG 366 OK 49 100 50 97 2.6-9.4 4282/3147=93, 4283/2.1=29, ~4295=19, 4286/3.2=10...(11) QD1 LEU 87 + QB ARG 366 OK 35 96 53 69 1.9-9.0 ~4226=23, 2431/2.5=22, 2413/2.1=12, 5.0/2448=9...(11) QD2 LEU 89 - QB ARG 66 poor 17 93 23 83 5.3-8.9 6.5/3147=52, 6.5/3145=40, 7.2/2448=28, 6.3/3139=16 QD1 LEU 84 - QB ARG 366 poor 16 96 25 68 4.5-9.3 ~4248=66, 2413/2.1=6 ?HB3 LEU 73 - QB ARG 366 far 14 96 15 - 3.9-14.9 QD1 LEU 84 - QB ARG 66 lone 1 96 70 1 4.0-6.7 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 6.7-11.2 QD2 LEU 45 - QB ARG 366 far 0 78 0 - 7.8-19.0 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.3 3.2=100 HD3 ARG 66 - QB ARG 366 far 7 100 8 - 3.7-10.7 HB3 PHE 47 - QB ARG 366 far 5 99 5 - 3.8-15.7 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 6.1-8.3 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 6.1-11.4 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 8 assignments used, quality = 1.00: QG2 VAL 88 + HA ARG 66 OK 100 100 100 100 1.4-3.9 4234=99, 3145/2.5=48, 2.1/2430=44, 944/3.0=38...(22) QG2 VAL 88 - HA ARG 366 far 0 100 0 - 4.5-7.9 QG1 VAL 119 - HA GLU 413 far 0 38 0 - 5.5-13.0 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.5-7.8 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 6.9-9.1 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 7.5-11.7 Violated in 2 structures by 0.04 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.33 A increased from 4.08 A): 1 out of 22 assignments used, quality = 0.95: QG1 VAL 88 + HA ARG 66 OK 95 100 95 100 2.7-5.2 2.1/4234=96, 3147/2.5=89, 2767/3.0=68, 4198/3.4=53...(25) QD2 LEU 86 - HA ARG 366 far 11 92 13 - 4.5-12.7 QD2 LEU 86 - HA ARG 66 far 11 92 13 - 4.6-7.7 QG1 VAL 88 - HA GLU 113 far 3 58 5 - 4.6-7.5 HB3 LEU 96 - HA GLU 413 far 1 48 3 - 4.5-18.2 QD1 ILE 100 - HA GLU 413 far 0 34 0 - 5.1-13.3 QG1 VAL 88 - HA ARG 366 far 0 100 0 - 5.9-8.1 QD1 LEU 118 - HA GLU 413 far 0 31 0 - 5.9-14.6 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.2-7.1 QG1 VAL 88 - HA GLU 413 far 0 58 0 - 6.3-10.8 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 7.1-15.4 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.3-8.2 QD2 LEU 86 - HA GLU 413 far 0 48 0 - 7.7-17.4 QG2 ILE 100 - HA GLU 413 far 0 57 0 - 7.8-16.0 QG2 VAL 77 - HA ARG 366 far 0 85 0 - 8.0-15.1 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 8.1-12.1 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.1-11.9 QG1 VAL 77 - HA ARG 366 far 0 100 0 - 8.4-14.6 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 9.1-12.3 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 9.8-13.9 Violated in 4 structures by 0.07 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 3 out of 17 assignments used, quality = 0.74: QD1 LEU 87 + HA ARG 66 OK 53 96 63 89 2.2-5.4 2.1/4226=45, 4273=27, 6.6/4234=22, 6.6/2430=20...(13) QD1 LEU 65 + HA ARG 66 OK 27 100 28 97 2.7-5.8 946/3.0=52, ~947=29, 3.1/2355=29, 6.3=26...(16) QD1 LEU 87 + HA ARG 366 OK 24 96 40 63 2.0-9.0 3117/4248=25, 2.1/4226=22, 3116/4226=13, 4273=11...(9) QD2 LEU 89 - HA GLU 413 poor 20 49 40 - 1.8-12.9 QD1 LEU 84 - HA ARG 66 far 17 96 18 - 4.2-6.7 QD1 LEU 65 - HA ARG 366 far 2 100 3 - 4.2-9.8 QD2 LEU 89 - HA GLU 113 far 2 49 5 - 4.2-6.7 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 5.4-8.5 QD1 LEU 84 - HA ARG 366 far 0 96 0 - 5.9-9.5 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 5.9-11.7 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 7.1-9.4 QD2 LEU 45 - HA ARG 366 far 0 78 0 - 8.4-19.9 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 8.5-12.6 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 8.7-12.1 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 9.3-14.7 Violated in 4 structures by 0.04 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 3 out of 8 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.5-2.6 4.5=100 QE PHE 47 + QG ARG 366 OK 45 87 53 98 1.7-13.4 2.2/307=90, 308/2.5=19, 2437/2.1=18, 2436/2.5=15...(16) QE PHE 47 + QG ARG 66 OK 23 87 28 96 4.5-6.4 316/4230=39, 319/6.7=28, 315/7.2=28, 2762/4198=28...(12) HH2 TRP 72 - QG ARG 366 poor 12 97 38 32 1.7-16.7 3823/3.3=9, 2437/2.1=7, 2475/6.1=5, 2436/2.5=5...(7) HZ2 TRP 72 - QG ARG 366 poor 11 78 30 46 3.3-18.6 138/6.1=31, ~3823=6, ~2438=5, ~2437=5...(7) H GLU 67 - QG ARG 366 far 0 100 0 - 6.0-11.0 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 7.2-10.6 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 9.3-12.0 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 - 7.4-13.2 Violated in 20 structures by 4.84 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 2 out of 7 assignments used, quality = 0.97: H GLU 67 + HD3 ARG 66 OK 96 98 98 100 1.9-5.2 953/2.5=93, 952/3.2=93, 949/1.8=89, 6.0=75...(16) QE PHE 47 + HD3 ARG 366 OK 27 63 48 91 1.5-15.9 ~307=73, 2436/1.8=19, ~285=18, 2432/2.5=18...(9) HH2 TRP 72 - HD3 ARG 366 poor 11 100 35 30 2.7-19.8 3823/4.7=8, 2437/3.2=7, 2436/1.8=6, 2432/2.5=5...(6) H GLU 67 - HD3 ARG 366 far 5 98 5 - 5.3-13.7 QE PHE 47 - HD3 ARG 66 far 3 63 5 - 4.2-9.4 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 9.4-15.7 HH2 TRP 72 - HD3 ARG 66 far 0 100 0 - 9.8-13.9 Violated in 4 structures by 0.07 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 8.2-11.9 Violated in 20 structures by 4.60 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 2 out of 10 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 1.7-5.2 953/2.5=95, 952/3.2=94, 949=89, 3.6/184=70...(17) QE PHE 47 + HD2 ARG 366 OK 33 76 48 92 1.3-14.8 ~307=73, 308/1.8=20, 2.2/285=20, 2432/2.5=19...(12) HH2 TRP 72 - HD2 ARG 366 poor 11 99 35 32 3.7-18.3 3823/4.7=8, 2437/3.2=7, 2434/1.8=6, 2432/2.5=5...(7) QE PHE 47 - HD2 ARG 66 far 8 76 10 - 4.8-8.8 HZ2 TRP 72 - HD2 ARG 366 far 7 65 10 - 3.9-20.6 H GLU 67 - HD2 ARG 366 far 5 100 5 - 5.8-13.1 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 7.7-15.5 HZ2 TRP 72 - HD2 ARG 378 far 0 37 0 - 8.8-20.1 HH2 TRP 72 - HD2 ARG 66 far 0 99 0 - 9.0-13.4 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.0-3.7 3.8=100 QE PHE 47 + QB ARG 366 OK 25 76 48 70 1.2-11.7 ~307=45, 2432/2.1=11, 308/3.2=9, 2436/3.2=8...(12) HZ2 TRP 72 - QB ARG 366 far 11 65 18 - 3.8-16.8 HH2 TRP 72 - QB ARG 366 poor 10 99 45 22 1.8-14.8 3823/2.5=7, 2475/5.2=4, 2432/2.1=3, 2434/3.2=3...(8) QE PHE 47 - QB ARG 66 far 8 76 10 - 3.7-6.5 H GLU 67 - QB ARG 366 far 0 100 0 - 5.5-9.8 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 5.8-9.8 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 3 out of 12 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.1-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 66 76 90 97 2.3-5.3 316/4234=47, 311/2541=30, 315/6.1=25, 312/2546=25...(15) HH2 TRP 72 + HA ARG 366 OK 23 99 48 48 2.2-15.3 3090/4226=16, 3090/4226=11, 2437/2.5=6, 205/2431=6...(12) QE PHE 47 - HA ARG 366 poor 17 76 35 66 2.4-11.9 ~307=41, 2437/2.5=15, 2432/3.3=12, 308/4.7=9...(9) HZ2 TRP 72 - HA ARG 366 poor 16 65 25 - 3.7-17.5 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 5.2-8.8 H GLU 67 - HA ARG 366 far 0 100 0 - 6.1-11.3 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 7.4-10.7 H GLU 67 - HA GLU 113 far 0 57 0 - 7.8-14.6 QE PHE 47 - HA GLU 113 far 0 37 0 - 8.9-12.9 H GLU 67 - HA GLU 413 far 0 57 0 - 9.4-15.9 QE PHE 47 - HA GLU 413 far 0 37 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 5.04 A increased from 4.75 A): 1 out of 6 assignments used, quality = 0.95: H ARG 66 + HD3 ARG 66 OK 95 100 95 100 2.1-5.6 941/3.2=95, 942/2.5=92, 940/1.8=90, 3.0/1292=61...(16) H ARG 66 - HD3 ARG 366 far 17 100 18 - 3.7-14.2 H GLU 81 - HD3 ARG 66 far 2 65 3 - 5.5-16.0 H GLU 81 - HD2 ARG 378 far 1 39 3 - 4.9-20.2 H GLU 81 - HD2 ARG 78 far 0 39 0 - 7.4-11.2 H GLU 81 - HD3 ARG 366 far 0 65 0 - 9.3-17.3 Violated in 5 structures by 0.11 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 + HD3 ARG 366 poor 19 57 33 - 1.4-15.7 H VAL 88 + HD3 ARG 66 far 0 57 0 - 6.6-9.4 Violated in 17 structures by 2.67 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 1.9-4.8 941/3.2=92, 942/2.5=89, 940=85, 2439/1.8=78...(16) H ARG 66 - HD2 ARG 366 poor 19 97 20 - 4.3-13.6 H GLU 81 - HD2 ARG 378 far 1 46 3 - 4.9-20.2 H GLU 81 - HD2 ARG 66 far 0 78 0 - 6.6-14.7 H GLU 81 - HD2 ARG 78 far 0 46 0 - 7.4-11.2 H GLU 81 - HD2 ARG 366 far 0 78 0 - 9.9-16.1 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 4 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.7-3.8 4.3=100 H ARG 66 - QG ARG 366 far 5 97 5 - 4.7-11.9 H GLU 81 - QG ARG 66 far 0 78 0 - 5.7-13.7 H GLU 81 - QG ARG 366 far 0 78 0 - 8.3-14.9 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 2.5-2.9 3.0=100 H ARG 66 - HA GLU 113 far 0 53 0 - 6.3-12.1 H ARG 66 - HA ARG 366 far 0 97 0 - 6.4-10.2 H GLU 81 - HA ARG 66 far 0 78 0 - 7.2-13.9 H ARG 66 - HA GLU 413 far 0 53 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.35 A increased from 4.09 A): 2 out of 10 assignments used, quality = 0.80: H LEU 68 + HA ARG 66 OK 62 99 65 97 3.8-5.2 963/3.6=67, 973/5.3=31, 959/4158=31, 6.5=31...(12) H ALA 116 + HA GLU 113 OK 48 48 100 100 3.5-4.6 2.9/1623=50, 975=47, 533/575=45, 634/2.9=43...(17) H LEU 89 - HA ARG 66 poor 20 95 23 92 4.3-7.2 4.1/4234=65, 3166/2430=50, 1132/2431=16, 470=15...(8) H ALA 116 - HA GLU 413 far 2 48 5 - 4.5-12.8 H LEU 89 - HA ARG 366 far 0 95 0 - 6.0-12.1 H LEU 89 - HA GLU 413 far 0 50 0 - 6.4-15.6 H GLN 101 - HA GLU 413 far 0 35 0 - 7.1-20.5 H LEU 89 - HA GLU 113 far 0 50 0 - 7.8-10.0 H LEU 68 - HA ARG 366 far 0 99 0 - 8.6-12.1 H LEU 68 - HA GLU 113 far 0 55 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.1-3.0 3.3=100 H ARG 66 - QB ARG 366 far 0 97 0 - 4.9-10.5 H GLU 81 - QB ARG 66 far 0 78 0 - 5.5-12.2 H GLU 81 - QB ARG 366 far 0 78 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 5.50 A increased from 4.88 A): 1 out of 2 assignments used, quality = 0.51: H VAL 88 + QB ARG 66 OK 51 57 90 98 4.2-6.2 4.0/3147=90, 4.0/3145=69, 3.0/3139=27, 5.0/2427=15...(7) H VAL 88 - QB ARG 366 poor 10 57 50 36 1.7-11.1 4.0/2425=15, 3.0/3139=11, 4.0/4199=10, 5.0/2427=6 Violated in 9 structures by 0.28 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 85 - HG3 GLU 367 far 0 92 0 - 6.0-21.5 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 9 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 3.6-6.5 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.2-6.6 QB GLU 85 - HG3 GLU 367 far 0 100 0 - 5.8-18.4 QG GLU 90 - HG3 GLU 367 far 0 87 0 - 6.6-22.0 QB GLU 67 - HG3 GLU 367 far 0 100 0 - 9.0-14.4 QB GLU 85 - HG3 GLU 67 far 0 100 0 - 9.2-15.4 QB GLN 71 - HG3 GLU 367 far 0 85 0 - 9.5-16.1 HG3 PRO 40 - HG3 GLU 367 far 0 97 0 - 9.8-27.0 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.8-4.8 2463/2.5=89, 2457/1.8=82, 282/270=59, 281/268=56...(13) QD2 LEU 87 - HG3 GLU 367 far 0 71 0 - 5.7-14.0 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 5.7-11.8 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 6.0-9.8 QD2 LEU 68 - HG3 GLU 367 far 0 99 0 - 7.6-15.8 HG LEU 65 - HG3 GLU 367 far 0 100 0 - 8.4-17.8 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 5.11 A increased from 4.54 A): 1 out of 6 assignments used, quality = 0.98: HG2 GLN 71 + HG3 GLU 67 OK 98 99 100 98 3.5-5.1 3.5/270=82, 3.5/268=71, 2507/2451=41, 2488/6.8=34 HA ARG 44 - HG3 GLU 367 far 6 81 8 - 1.9-21.4 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.3-8.7 QB PRO 40 - HG3 GLU 367 far 0 73 0 - 7.0-22.3 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 7.4-9.4 HG2 GLN 71 - HG3 GLU 367 far 0 99 0 - 9.0-17.4 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 5.50 A increased from 4.41 A): 1 out of 6 assignments used, quality = 0.97: HA GLN 64 + HG3 GLU 67 OK 97 100 98 99 3.0-6.0 2454/1.8=98, 214/2468=49, 2466/2.5=39, 2418/2459=10 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 6.6-9.2 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 8.4-12.5 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.0-11.9 HA PHE 50 - HG3 GLU 367 far 0 78 0 - 9.5-22.8 HA ALA 63 - HG3 GLU 367 far 0 87 0 - 10.0-17.6 Violated in 4 structures by 0.06 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.86: HA GLN 64 + HG2 GLU 67 OK 86 100 98 88 2.6-4.9 2453/1.8=49, 3.6/2478=40, 214/950=36, 2466/2.5=35 HA ALA 63 - HG2 GLU 67 far 0 76 0 - 6.0-8.8 HA PHE 50 - HG2 GLU 367 far 0 89 0 - 7.9-21.4 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.0-11.0 HA ALA 63 - HG2 GLU 367 far 0 76 0 - 8.6-16.6 HA GLN 64 - HG2 GLU 367 far 0 100 0 - 9.2-16.0 HD2 PRO 112 - HG2 GLU 367 far 0 98 0 - 9.8-19.5 Violated in 5 structures by 0.10 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: HA ARG 44 + HG2 GLU 367 far 6 81 8 - 3.2-20.9 HG2 GLN 71 + HG2 GLU 67 far 0 99 0 - 5.3-6.6 HG2 GLN 64 + HG2 GLU 67 far 0 93 0 - 5.4-7.4 HA ARG 44 + HG2 GLU 67 far 0 81 0 - 7.3-10.4 QB PRO 40 + HG2 GLU 367 far 0 73 0 - 8.1-22.2 HG2 GLN 71 + HG2 GLU 367 far 0 99 0 - 9.3-17.1 HG2 GLN 64 + HG2 GLU 367 far 0 93 0 - 9.6-16.9 Violated in 19 structures by 1.07 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.50 A increased from 4.63 A): 1 out of 6 assignments used, quality = 0.84: QG ARG 66 + HG2 GLU 67 OK 84 89 95 100 3.2-5.4 2462/2.5=95, 2459/1.8=82, 953/950=80, 7.4=41...(12) QB ALA 63 - HG2 GLU 67 poor 19 71 28 - 5.3-7.8 QB ALA 63 - HG2 GLU 367 far 0 71 0 - 6.8-14.4 QG ARG 66 - HG2 GLU 367 far 0 89 0 - 7.6-13.5 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 7.6-11.6 Violated in 8 structures by 0.16 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.9-5.5 2463/2.5=87, 2451/1.8=78, 2.1/2458=68, 956/950=62...(12) QD2 LEU 87 - HG2 GLU 367 far 2 71 3 - 5.0-13.7 HG LEU 65 - HG2 GLU 67 far 0 100 0 - 5.9-8.8 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 6.5-11.6 HG LEU 65 - HG2 GLU 367 far 0 100 0 - 7.2-16.7 QD2 LEU 68 - HG2 GLU 367 far 0 99 0 - 7.5-15.8 Violated in 4 structures by 0.06 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 1.8-5.4 2.1/2457=86, ~2463=69, ~2451=65, 4.5/2477=61...(10) QD1 LEU 68 - HG2 GLU 367 far 0 93 0 - 6.6-15.0 Violated in 1 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.50 A increased from 5.00 A): 1 out of 7 assignments used, quality = 0.84: QG ARG 66 + HG3 GLU 67 OK 84 89 95 100 4.3-5.7 2462/2.5=95, 2456/1.8=82, 953/2468=70, 6.4/191=52...(10) QG ARG 74 - HG3 GLU 67 far 0 96 0 - 6.4-10.4 QB ALA 63 - HG3 GLU 67 far 0 71 0 - 6.4-8.5 QB ALA 63 - HG3 GLU 367 far 0 71 0 - 8.1-15.4 QG ARG 66 - HG3 GLU 367 far 0 89 0 - 8.2-14.0 Violated in 5 structures by 0.13 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 17 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 69 76 100 91 2.2-2.7 3.0=64, 1765/2465=19, ~2227=15, ~135=15...(14) HG3 GLU 60 - HB2 GLU 360 far 2 76 3 - 3.0-13.5 HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.3-5.2 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 3.5-12.5 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 4.5-18.3 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.5-8.6 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.0-7.9 HG2 GLU 114 - HB2 GLU 360 far 0 87 0 - 7.6-20.5 HG2 GLU 85 - QB GLU 67 far 0 92 0 - 8.2-15.1 HG2 GLU 67 - QB GLU 367 far 0 100 0 - 8.6-13.8 HG2 GLN 101 - HB2 GLU 360 far 0 98 0 - 8.7-20.3 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.9-12.7 HG3 GLU 60 - HB3 GLN 364 far 0 48 0 - 9.1-17.3 HG2 GLU 76 - QB GLU 367 far 0 96 0 - 9.1-18.7 HG2 GLU 85 - HB3 GLN 364 far 0 57 0 - 9.7-22.7 HG2 GLN 101 - HB2 GLU 60 far 0 98 0 - 9.8-13.7 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 25 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 85 - QB GLU 367 far 0 100 0 - 3.3-18.9 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.2-6.6 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.3-7.2 HB2 LEU 89 - QB GLU 367 far 0 99 0 - 5.5-18.2 HG2 PRO 58 - HB2 GLU 360 far 0 97 0 - 5.6-11.5 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.0-8.2 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 6.2-8.9 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 6.3-15.9 HG3 GLU 114 - HB2 GLU 360 far 0 91 0 - 6.4-19.3 HG2 PRO 40 - QB GLU 367 far 0 98 0 - 6.9-24.6 HG3 GLU 76 - QB GLU 367 far 0 68 0 - 7.6-17.8 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 7.7-12.2 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 7.9-10.1 HB2 GLN 64 - HB3 GLN 364 far 0 41 0 - 7.9-16.4 HG3 GLU 85 - HB3 GLN 364 far 0 68 0 - 8.1-23.1 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 8.1-17.2 HB2 GLN 64 - QB GLU 367 far 0 71 0 - 8.2-14.8 HB2 GLN 64 - HB2 GLU 360 far 0 66 0 - 8.2-15.1 HG2 PRO 97 - HB2 GLU 360 far 0 64 0 - 8.5-18.6 HB2 LEU 89 - HB3 GLN 364 far 0 65 0 - 8.8-21.2 HG3 GLU 67 - QB GLU 367 far 0 100 0 - 9.0-14.4 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 9.5-15.1 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 4.09 A increased from 3.63 A): 1 out of 17 assignments used, quality = 0.83: QG ARG 66 + QB GLU 67 OK 83 89 95 99 2.7-4.2 953/951=61, 5.5=40, 2456/2.5=39, 2459/2.5=39...(17) QB ALA 63 - QB GLU 67 poor 18 71 25 - 4.2-7.1 QB ALA 63 - HB3 GLN 64 poor 13 41 33 - 4.3-5.2 QB ALA 63 - HB2 GLU 60 far 7 66 10 - 4.2-6.1 QG ARG 66 - HB3 GLN 64 far 3 54 5 - 4.3-7.5 ?HB3 LEU 73 - QB GLU 367 far 1 52 3 - 4.3-18.4 QB ALA 63 - HB3 GLN 364 far 0 41 0 - 5.4-13.1 QG ARG 74 - QB GLU 67 far 0 96 0 - 5.8-9.6 QB ALA 63 - HB2 GLU 360 far 0 66 0 - 6.2-10.9 QB ALA 63 - QB GLU 367 far 0 71 0 - 6.6-12.1 QG ARG 66 - QB GLU 367 far 0 89 0 - 7.1-10.7 QG ARG 66 - HB3 GLN 364 far 0 54 0 - 8.0-13.9 QG ARG 74 - QB GLU 367 far 0 96 0 - 8.4-15.7 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.6-12.3 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 8.9-13.1 HG12 ILE 100 - HB2 GLU 360 far 0 97 0 - 9.1-18.2 Violated in 3 structures by 0.11 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 1 out of 19 assignments used, quality = 0.56: QD2 LEU 68 + QB GLU 67 OK 56 99 58 99 3.6-5.7 956/951=52, 2457/2.5=48, 970/4.0=48, 2451/2.5=47...(12) QD2 LEU 68 - HB3 GLN 64 poor 20 66 30 - 3.5-6.8 HG LEU 65 - HB3 GLN 64 far 3 68 5 - 3.4-8.1 ?HB3 LEU 73 - QB GLU 367 far 2 100 3 - 4.3-18.4 QD2 LEU 87 - QB GLU 367 far 2 71 3 - 3.8-12.4 HG LEU 65 - HB3 GLN 364 far 0 68 0 - 4.8-16.5 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 5.2-12.4 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 5.2-10.2 HG LEU 65 - QB GLU 67 far 0 100 0 - 5.5-8.1 HG LEU 65 - QB GLU 367 far 0 100 0 - 5.8-15.7 QD2 LEU 68 - QB GLU 367 far 0 99 0 - 6.0-14.1 HG LEU 65 - HB2 GLU 360 far 0 98 0 - 6.1-17.5 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 6.5-8.8 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.1-10.9 QD2 LEU 68 - HB3 GLN 364 far 0 66 0 - 7.4-15.9 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 7.5-13.3 QD2 LEU 87 - HB3 GLN 364 far 0 41 0 - 8.2-15.5 QG2 VAL 119 - HB3 GLN 64 far 0 65 0 - 9.2-13.7 Violated in 15 structures by 0.76 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.58 A increased from 4.31 A): 2 out of 8 assignments used, quality = 0.91: QD1 LEU 68 + QB GLU 67 OK 75 100 75 100 3.1-6.2 2.1/2463=85, 971/4.0=64, 2458/2.5=52, ~2457=43...(13) QD1 LEU 68 + HB3 GLN 64 OK 63 67 100 95 1.9-5.0 2499/3.0=61, 2513/3.8=43, 2485/5.8=39, 2497/3.0=39 ?HB3 LEU 73 - QB GLU 367 far 2 100 3 - 4.3-18.4 QD1 LEU 68 - QB GLU 367 far 0 100 0 - 5.4-13.3 QD1 LEU 68 - HB3 GLN 364 far 0 67 0 - 5.8-14.8 QD1 LEU 68 - HB2 GLU 360 far 0 97 0 - 7.7-16.4 QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.0-11.1 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 19 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.7-3.3 2233/1.8=75, 2229/3.0=58, 2231/3.0=58, 894/891=44...(17) HG3 GLN 91 - HB3 GLN 364 far 3 54 5 - 4.2-17.2 QG2 THR 56 - HB2 GLU 360 far 2 90 3 - 4.3-10.7 HG3 GLN 91 - QB GLU 367 far 2 89 3 - 4.2-16.6 ?HB3 LEU 73 - QB GLU 367 far 2 88 3 - 4.3-18.4 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 4.8-13.0 HG3 GLN 91 - HB2 GLU 360 far 0 84 0 - 5.5-19.3 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 5.9-7.9 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 6.2-13.8 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.4-9.2 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.9-12.4 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 6.9-10.0 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.0-11.4 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 7.8-14.2 QG2 THR 56 - HB3 GLN 364 far 0 60 0 - 8.8-14.9 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.1-12.0 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 9.4-14.1 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 9.7-15.3 Violated in 2 structures by 0.02 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 27 assignments used, quality = 0.82: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.4 3.0=100 HA GLN 64 + QB GLU 67 OK 44 100 65 67 2.1-5.7 2454/2.5=35, 214/951=22, 2453/2.5=19, 1340=16 HA TYR 52 - HB2 GLU 360 far 9 71 13 - 2.4-15.9 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 3.9-7.6 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.3-7.9 HA PHE 50 - HB3 GLN 364 far 0 54 0 - 4.8-20.2 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 5.2-8.7 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 5.4-21.2 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 5.7-6.6 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 5.7-11.6 HD2 PRO 112 - HB2 GLU 360 far 0 94 0 - 7.1-18.7 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.1-9.4 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 7.1-16.7 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.3-8.8 HA ARG 74 - QB GLU 67 far 0 99 0 - 7.8-10.9 HA ALA 63 - HB3 GLN 364 far 0 44 0 - 7.8-15.8 HA PHE 50 - QB GLU 367 far 0 89 0 - 7.9-20.2 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 8.1-12.4 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 8.2-14.9 HA TYR 52 - HB3 GLN 364 far 0 44 0 - 8.2-18.2 HA ALA 63 - QB GLU 367 far 0 76 0 - 8.3-13.8 HA ARG 74 - QB GLU 367 far 0 99 0 - 8.3-15.8 HA PHE 50 - QB GLU 67 far 0 89 0 - 8.4-11.4 HD2 PRO 112 - HB3 GLN 364 far 0 64 0 - 8.7-19.4 HA GLN 64 - HB3 GLN 364 far 0 67 0 - 9.1-15.8 HA GLN 64 - QB GLU 367 far 0 100 0 - 9.1-13.2 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 9.6-14.0 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 2.6-4.6 268=100, 1.7/270=96, 2471/1.8=60, ~2473=58...(7) Violated in 1 structures by 0.01 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A): 1 out of 7 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-4.3 951/2.5=94, 950/1.8=88, 3.0/191=76, 5.2=61...(12) QE PHE 47 - HG3 GLU 367 lone 6 81 38 18 2.7-16.9 2437/6.9=4, 2432/7.9=4, 2479/2.5=4, 2472/1.8=3...(6) HZ2 TRP 72 - HG3 GLU 367 far 0 71 0 - 5.1-23.1 HH2 TRP 72 - HG3 GLU 367 far 0 99 0 - 5.5-21.2 QE PHE 47 - HG3 GLU 67 far 0 81 0 - 5.6-8.5 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 9.7-12.9 H GLU 67 - HG3 GLU 367 far 0 100 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 8 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.1-3.8 270=100, 1.7/268=71, 2473/1.8=63, 3.5/2452=44...(7) H GLU 85 - HG3 GLU 367 far 2 96 3 - 4.9-19.5 H GLN 82 - HG3 GLU 367 far 0 97 0 - 6.3-21.8 H ALA 43 - HG3 GLU 367 far 0 100 0 - 6.7-24.5 H ALA 42 - HG3 GLU 367 far 0 92 0 - 8.2-27.0 H GLU 85 - HG3 GLU 67 far 0 96 0 - 9.4-15.4 HE21 GLN 71 - HG3 GLU 367 far 0 100 0 - 9.6-17.5 H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 5.50 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 4.1-5.5 268/1.8=97, 1.7/2473=94, ~270=89, ~2469=83...(6) Violated in 3 structures by 0.00 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 1.9-4.0 950=99, 951/2.5=86, 2468/1.8=63, ~191=43...(15) QE PHE 47 - HG2 GLU 367 lone 4 65 38 15 1.5-16.1 2437/6.9=4, 2468/1.8=3, 2479/2.5=3, 2432/7.9=3 HH2 TRP 72 - HG2 GLU 367 far 0 100 0 - 5.6-20.8 QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.2-7.9 H GLU 67 - HG2 GLU 367 far 0 99 0 - 8.9-13.8 Violated in 1 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.82 A increased from 4.06 A): 1 out of 7 assignments used, quality = 1.00: HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.8-4.9 270/1.8=97, ~268=65, 1.7/2471=63, ~2467=62...(6) H GLU 85 - HG2 GLU 367 far 0 99 0 - 6.0-19.0 H GLN 82 - HG2 GLU 367 far 0 90 0 - 8.0-22.0 H ALA 43 - HG2 GLU 367 far 0 99 0 - 8.2-24.0 H ALA 42 - HG2 GLU 367 far 0 97 0 - 8.7-26.5 H GLU 85 - HG2 GLU 67 far 0 99 0 - 9.8-15.3 HE21 GLN 71 - HG2 GLU 367 far 0 100 0 - 9.8-17.7 Violated in 2 structures by 0.01 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 10 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.6-2.9 3.0=100 HH2 TRP 72 - HA GLU 367 poor 15 100 30 48 2.3-19.5 2.5/138=40, 207/1785=7, 3823/5.3=3, 2437/5.2=2 QE PHE 47 - HA GLU 367 lone 4 65 38 17 2.9-15.8 2437/5.2=5, 2432/6.1=4, 2479/2.5=3, 2438/5.3=2...(6) QE PHE 47 - HA GLU 360 far 0 54 0 - 5.7-18.3 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.2-7.8 H GLU 67 - HA GLU 60 far 0 88 0 - 8.6-10.5 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 8.7-11.5 H GLU 67 - HA GLU 367 far 0 99 0 - 9.4-12.3 H GLU 67 - HA GLU 360 far 0 88 0 - 9.4-16.7 QE PHE 47 - HA GLU 60 far 0 54 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 4 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 0.9-3.7 3.6/191=85, 5.5=85, 2477/1.8=80, 963/2468=70...(10) H LEU 89 - HG3 GLU 367 far 0 95 0 - 7.8-18.8 H LEU 68 - HG3 GLU 367 far 0 99 0 - 8.1-15.9 H LEU 89 - HG3 GLU 67 far 0 95 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.8-3.1 217/950=74, 5.5=67, 2476/1.8=63, 973/2.5=56...(10) H LEU 68 - HG2 GLU 367 far 0 83 0 - 7.6-15.3 H LEU 89 - HG2 GLU 367 far 0 71 0 - 7.7-18.0 Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 1 out of 4 assignments used, quality = 0.74: H LEU 65 + HG2 GLU 67 OK 74 90 88 94 4.4-6.2 3.6/2454=81, 6.9/2456=36, 7.7/950=34, 932/2.5=21 HE ARG 44 - HG2 GLU 367 far 14 96 15 - 4.3-25.7 H LEU 65 - HG2 GLU 367 far 0 90 0 - 9.1-14.8 HE ARG 44 - HG2 GLU 67 far 0 96 0 - 9.8-16.2 Violated in 8 structures by 0.18 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 14 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.6 951=100, 950/2.5=42, 217/4.0=32, 2468/2.5=32...(18) QE PHE 47 - QB GLU 367 lone 4 92 43 11 1.3-14.8 2437/5.4=3, 2432/5.8=3, 2468/2.5=2, 2475/2.5=1 QE PHE 47 - HB3 GLN 364 far 4 57 8 - 2.7-16.4 HH2 TRP 72 - QB GLU 367 far 2 93 3 - 3.7-18.6 HZ2 TRP 72 - QB GLU 367 far 2 85 3 - 3.4-20.6 H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.5-6.8 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 6.0-8.4 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.2-7.3 H GLU 67 - QB GLU 367 far 0 100 0 - 7.9-11.7 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 8.0-18.5 HH2 TRP 72 - HB3 GLN 364 far 0 58 0 - 8.3-22.0 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 9.3-11.6 HZ2 TRP 72 - HB3 GLN 364 far 0 51 0 - 9.3-24.1 H GLU 67 - HB3 GLN 364 far 0 67 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 5.44 A increased from 4.35 A): 1 out of 6 assignments used, quality = 0.88: H GLN 71 + HA GLU 67 OK 88 89 100 100 3.8-5.3 220=76, 222/196=62, 5.0/2596=56, 274/2593=46...(11) H TYR 52 - HA GLU 360 poor 20 49 45 89 2.6-19.0 2253/3.0=86, 794/3.0=21 H ARG 74 - HA GLU 67 far 0 71 0 - 6.8-9.2 H ARG 74 - HA GLU 367 far 0 71 0 - 7.8-16.9 H TYR 52 - HA GLU 60 far 0 49 0 - 7.9-11.8 H GLN 71 - HA GLU 367 far 0 89 0 - 8.0-16.0 Violated in 0 structures by 0.00 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 8 78 10 - 4.7-6.4 H ARG 74 + QB GLU 367 far 0 83 0 - 6.6-16.8 H GLN 71 + QB GLU 367 far 0 78 0 - 6.7-15.5 H ARG 74 + QB GLU 67 far 0 83 0 - 8.0-10.3 H GLN 71 + HB3 GLN 64 far 0 46 0 - 9.1-12.2 Violated in 20 structures by 1.08 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 4.05 A increased from 3.41 A): 2 out of 10 assignments used, quality = 0.78: HB2 PHE 47 + QD2 LEU 68 OK 68 68 100 100 1.9-4.1 1.8/2508=65, 3.0/2487=51, 2.4/2530=51, ~306=44...(15) QD ARG 46 + QD2 LEU 68 OK 32 99 33 98 1.9-5.4 2.2/2505=92, 661/668=43, 5.8/2533=26, 6.7/2487=20...(7) HD2 ARG 70 - QD2 LEU 68 far 4 85 5 - 4.5-8.3 HB2 PHE 50 - QD2 LEU 68 far 2 96 3 - 4.4-7.3 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 7.4-10.9 HB2 PHE 47 - QD2 LEU 368 far 0 68 0 - 7.6-13.7 HB2 PHE 50 - QD2 LEU 368 far 0 96 0 - 7.7-14.8 QD ARG 46 - QD2 LEU 368 far 0 99 0 - 8.4-17.3 HD2 ARG 70 - QD2 LEU 368 far 0 85 0 - 9.0-16.8 HA LEU 73 - QD2 LEU 368 far 0 96 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 7 assignments used, quality = 0.99: HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.5-3.8 2.4/2511=67, 3.0/2486=61, 1.8/2496=48, ~2508=42...(12) HB2 PHE 50 + QD1 LEU 68 OK 63 100 65 97 2.1-4.9 2.5/279=82, 2013=52, 1.8/2009=47, 772/778=33 QD ARG 46 - QD1 LEU 68 far 2 98 3 - 4.2-7.0 HB2 PHE 50 - QD1 LEU 368 far 0 100 0 - 6.1-14.2 HB2 PHE 47 - QD1 LEU 368 far 0 97 0 - 6.9-13.9 QD ARG 46 - QD1 LEU 368 far 0 98 0 - 9.0-17.9 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.5-11.6 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 7 assignments used, quality = 0.95: HA LEU 65 + QD1 LEU 68 OK 95 97 100 98 1.7-3.8 2378=94, 102/306=32, 6.3/2513=16, 6.8/2499=16...(10) HA LEU 65 - QD1 LEU 368 far 0 97 0 - 7.7-13.1 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 8.2-11.3 HA GLN 59 - QD1 LEU 368 far 0 63 0 - 8.4-15.5 HA GLN 82 - QD1 LEU 368 far 0 71 0 - 8.6-19.5 HA LEU 89 - QD1 LEU 368 far 0 99 0 - 8.7-15.4 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.5-11.2 Violated in 1 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.7-3.3 1975=86, 2487/2.1=48, 3.7/2511=46, 3.0/2512=38...(10) HA PHE 47 - QD1 LEU 368 far 0 99 0 - 6.5-15.1 Violated in 1 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.54 A increased from 4.27 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 47 + QD2 LEU 68 OK 100 100 100 100 1.8-4.7 1975/2.1=86, 3.0/2508=65, 3.0/2533=61, 5.3/2505=52...(11) HA PHE 47 - QD2 LEU 368 far 0 100 0 - 7.4-15.3 HB2 SER 79 - QD2 LEU 368 far 0 97 0 - 9.5-21.4 HA SER 79 - QD2 LEU 368 far 0 97 0 - 9.6-20.4 Violated in 3 structures by 0.01 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 7 assignments used, quality = 0.86: HG2 GLN 71 + HA LEU 68 OK 86 99 100 87 1.8-4.5 271/2516=56, 2507/809=49, 2452/6.8=24, 2.5/193=14 HA ARG 44 - HA LEU 68 far 11 85 13 - 4.6-6.8 HA ARG 44 - HA LEU 368 far 0 85 0 - 5.2-18.5 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.8-11.2 QB PRO 40 - HA LEU 368 far 0 78 0 - 8.0-19.5 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.5-10.6 HG2 GLN 64 - HA LEU 368 far 0 96 0 - 9.0-18.0 Violated in 1 structures by 0.01 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 4.9-8.4 QD2 LEU 68 - HB3 LEU 368 far 0 100 0 - 8.1-14.1 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 68 - HB3 LEU 368 far 0 100 0 - 7.5-14.1 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 HB2 LEU 68 - HB3 LEU 368 far 0 98 0 - 9.3-18.2 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HB3 LEU 368 far 0 68 0 - 6.5-22.0 HB2 GLU 41 - HB3 LEU 368 far 0 96 0 - 8.3-23.9 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 9.3-12.7 HB2 GLU 81 - HB3 LEU 68 far 0 68 0 - 9.6-19.4 HB2 GLU 41 - HB3 LEU 68 far 0 96 0 - 9.8-13.1 HG LEU 68 - HB3 LEU 368 far 0 100 0 - 9.9-18.5 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 10 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 368 far 0 92 0 - 5.9-19.2 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 6.2-9.1 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.1-10.4 HB3 LYS 80 - HB2 LEU 368 far 0 85 0 - 7.7-19.7 HB3 LEU 68 - HB2 LEU 368 far 0 100 0 - 9.3-18.2 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 9.3-17.3 HG3 ARG 70 - HB2 LEU 368 far 0 97 0 - 9.6-18.4 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 11 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 ARG 44 - HA LEU 368 far 2 83 3 - 3.9-20.1 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.3-8.9 HB3 LYS 80 - HA LEU 368 far 0 73 0 - 5.6-19.7 QB ALA 63 - HA LEU 368 far 0 65 0 - 6.4-17.4 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 7.1-9.2 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.1-10.7 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 8.7-16.7 HB3 LEU 68 - HA LEU 368 far 0 99 0 - 9.9-17.4 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 8 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 2.0-4.9 2.4/2511=92, 3.0/2486=86, 2508/2.1=82, 675/2512=59...(13) HB2 CYS 49 - QD1 LEU 68 far 11 60 18 - 4.2-8.1 HD3 ARG 66 - QD1 LEU 368 far 9 93 10 - 4.7-15.5 HD3 ARG 66 - QD1 LEU 68 far 2 93 3 - 4.1-9.7 HB2 CYS 49 - QD1 LEU 368 far 0 60 0 - 5.7-18.9 HB3 PHE 47 - QD1 LEU 368 far 0 89 0 - 6.2-14.8 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 7.2-9.6 HE2 LYS 80 - QD1 LEU 368 far 0 60 0 - 8.6-20.3 Violated in 1 structures by 0.02 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.59: HG2 GLN 64 + QD1 LEU 68 OK 59 99 63 95 3.5-6.6 1.8/2499=79, 907/2513=48, 6.8/2485=32, 3.0/2464=32 HG2 GLN 71 - QD1 LEU 68 poor 18 95 23 85 4.7-7.2 2488/195=58, 2507/2.1=54, 2452/7.9=20 HA ARG 44 - QD1 LEU 68 poor 15 93 23 71 4.7-7.1 1846/2512=36, 1809/2496=25, 1810/2484=16, 1152/3.1=13...(6) HG2 GLN 64 - QD1 LEU 368 far 2 99 3 - 5.0-14.2 HA ARG 44 - QD1 LEU 368 far 0 93 0 - 6.7-15.4 QB PRO 40 - QD1 LEU 368 far 0 89 0 - 8.9-17.3 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 9.4-10.9 Violated in 16 structures by 0.84 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 5.12 A increased from 4.82 A): 1 out of 6 assignments used, quality = 0.95: HB3 PHE 50 + QD1 LEU 68 OK 95 100 95 100 3.1-5.6 2009=100, 2.5/279=99, 1.8/2013=86, 775/778=58 HD3 ARG 44 - QD1 LEU 368 far 7 99 8 - 5.5-19.1 HB2 CYS 69 - QD1 LEU 68 far 5 95 5 - 4.4-7.4 HB3 PHE 50 - QD1 LEU 368 far 3 100 3 - 5.6-14.7 HB2 CYS 69 - QD1 LEU 368 far 0 95 0 - 6.8-13.3 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 7.6-10.3 Violated in 1 structures by 0.02 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 1 out of 7 assignments used, quality = 0.41: HG3 GLN 64 + QD1 LEU 68 OK 41 90 53 87 3.9-6.4 1.8/2497=51, 2351/2513=43, 6.8/2485=33, 3.0/2464=32 HB3 CYS 69 - QD1 LEU 68 far 5 97 5 - 4.0-6.7 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 6.4-11.1 HG3 GLN 64 - QD1 LEU 368 far 0 90 0 - 6.4-14.7 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 6.8-15.3 HB3 CYS 69 - QD1 LEU 368 far 0 97 0 - 7.2-13.3 HG2 GLN 59 - QD1 LEU 368 far 0 100 0 - 8.6-18.4 Violated in 18 structures by 0.88 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-3.0 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.5-10.3 HB2 LEU 68 - QD1 LEU 368 far 0 98 0 - 8.5-15.2 HG3 GLU 41 - QD1 LEU 368 far 0 76 0 - 9.4-22.2 QG GLU 53 - QD1 LEU 368 far 0 85 0 - 9.8-17.3 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 81 - QD1 LEU 368 far 0 68 0 - 5.1-19.4 HB2 GLU 41 - QD1 LEU 368 far 0 96 0 - 7.3-21.4 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 7.9-18.3 HG LEU 68 - QD1 LEU 368 far 0 100 0 - 8.1-16.2 HB2 GLU 81 - QD1 LEU 68 far 0 68 0 - 8.5-17.3 HB2 GLU 113 - QD1 LEU 68 far 0 76 0 - 9.2-16.3 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 9.5-12.4 QG PRO 38 - QD1 LEU 368 far 0 99 0 - 9.7-19.7 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 12 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.1 3.1=100 QB ALA 63 - QD1 LEU 368 far 8 65 13 - 2.9-13.5 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.1-7.4 HB2 ARG 44 - QD1 LEU 368 far 0 83 0 - 5.3-17.0 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 6.4-8.9 HB3 LEU 68 - QD1 LEU 368 far 0 99 0 - 7.5-14.1 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.6-10.3 HB3 LYS 80 - QD1 LEU 368 far 0 73 0 - 7.8-18.4 HG3 ARG 70 - QD1 LEU 368 far 0 99 0 - 9.6-15.4 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 4.3-8.3 HB2 ARG 44 - QD2 LEU 368 far 0 92 0 - 4.7-18.0 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 6.0-9.0 HB3 LYS 80 - QD2 LEU 368 far 0 85 0 - 6.6-17.9 HG3 ARG 70 - QD2 LEU 368 far 0 97 0 - 8.1-15.7 HB3 LEU 68 - QD2 LEU 368 far 0 100 0 - 8.1-14.1 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 0 out of 13 assignments used, quality = 0.00: QB ALA 43 - QD2 LEU 68 poor 18 87 28 77 3.1-4.5 1633=40, 2.1/1582=29, 1627/2505=28, 1653/2532=15...(7) QG ARG 48 - QD2 LEU 368 far 7 65 10 - 2.7-17.8 HG LEU 45 - QD2 LEU 368 far 0 73 0 - 4.0-20.2 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 4.8-8.9 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.4-7.4 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 5.8-9.7 QG ARG 66 - QD2 LEU 368 far 0 100 0 - 6.4-13.9 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 7.2-10.8 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.4-9.1 QB ALA 43 - QD2 LEU 368 far 0 87 0 - 7.8-13.5 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 9.4-12.4 Violated in 16 structures by 0.44 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 10 assignments used, quality = 0.41: QB ARG 46 + QD2 LEU 68 OK 41 71 80 72 2.3-3.9 4.0/2533=19, 1627/1633=17, 3.4/2532=15, 5.3/2487=14...(9) HB3 GLU 81 - QD2 LEU 368 far 0 97 0 - 3.9-19.9 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 4.0-7.7 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 4.8-6.5 QB ARG 46 - QD2 LEU 368 far 0 71 0 - 7.6-15.8 QB ARG 70 - QD2 LEU 368 far 0 60 0 - 7.8-13.3 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 7.8-11.9 HB3 GLU 81 - QD2 LEU 68 far 0 97 0 - 8.9-18.0 HB2 LEU 65 - QD2 LEU 368 far 0 100 0 - 9.0-13.9 HB2 LEU 93 - QD2 LEU 68 far 0 85 0 - 9.8-15.8 Violated in 20 structures by 0.43 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 12 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 QB GLN 71 - QD2 LEU 68 far 12 68 18 - 3.1-5.7 HB3 GLN 64 - QD2 LEU 68 far 10 68 15 - 3.5-6.8 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 7.0-17.9 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 7.3-13.9 HB3 GLN 64 - QD2 LEU 368 far 0 68 0 - 7.4-15.9 HG3 GLU 41 - QD2 LEU 368 far 0 63 0 - 7.5-22.6 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 8.9-11.9 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 9.0-12.3 HB2 LEU 68 - QD2 LEU 368 far 0 100 0 - 9.3-14.6 HG3 MET 83 - QD2 LEU 68 far 0 89 0 - 9.6-13.6 QB GLN 71 - QD2 LEU 368 far 0 68 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.63 A increased from 4.35 A): 2 out of 5 assignments used, quality = 0.96: HG2 GLN 71 + QD2 LEU 68 OK 95 100 98 97 3.1-5.1 2488/809=63, 3.5/281=58, 3.5/282=53, 2452/2451=37...(6) HA ARG 44 + QD2 LEU 68 OK 20 60 38 89 2.4-6.3 4.8/2504=57, 5.4/1582=36, 6.9/668=26, 8.1/2505=19...(8) HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 5.5-8.6 HA ARG 44 - QD2 LEU 368 far 0 60 0 - 6.2-16.3 HG2 GLN 64 - QD2 LEU 368 far 0 78 0 - 7.0-15.6 Violated in 0 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 10 assignments used, quality = 0.64: HB3 PHE 47 + QD2 LEU 68 OK 64 65 98 100 1.9-5.0 2.4/2530=62, 3.0/2487=62, 1.8/2483=59, 2496/2.1=59...(17) HB2 CYS 49 - QD2 LEU 68 far 2 85 3 - 4.6-9.2 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 5.3-10.0 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 5.9-10.4 HD2 ARG 66 - QD2 LEU 368 far 0 65 0 - 6.2-16.3 HD3 ARG 66 - QD2 LEU 368 far 0 73 0 - 6.3-16.8 HB3 PHE 47 - QD2 LEU 368 far 0 65 0 - 6.6-14.4 HB2 CYS 49 - QD2 LEU 368 far 0 85 0 - 6.8-19.7 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 8.1-11.5 HE2 LYS 80 - QD2 LEU 368 far 0 85 0 - 8.4-20.9 Violated in 2 structures by 0.05 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 5.50 A increased from 4.43 A): 1 out of 5 assignments used, quality = 0.83: H PHE 50 + QD1 LEU 68 OK 83 83 100 100 3.4-5.7 4.5/279=83, 778=83, 4.0/2013=68, 4.0/2009=66 H PHE 50 - QD1 LEU 368 far 2 83 3 - 5.2-15.8 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.6-9.9 H LEU 96 - QD1 LEU 68 far 0 83 0 - 8.4-13.8 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 9.0-12.1 Violated in 1 structures by 0.01 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 4.34 A increased from 3.66 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 3.1-4.6 279=100, 2.5/2013=58, 2.5/2009=55, 4.5/2509=34...(6) QD PHE 50 - QD1 LEU 368 far 0 100 0 - 6.7-12.1 HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 7.7-10.8 Violated in 3 structures by 0.02 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.6-3.8 306=51, 3.7/2486=50, 2.4/2496=43, 2.4/2484=39...(15) QE PHE 50 - QD1 LEU 68 far 4 83 5 - 4.3-5.9 QD PHE 47 - QD1 LEU 368 far 2 65 3 - 3.8-11.8 QE PHE 50 - QD1 LEU 368 far 0 83 0 - 8.3-11.8 Violated in 1 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.95 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.98: H PHE 47 + QD1 LEU 68 OK 98 99 100 100 3.5-4.9 3.0/2486=86, 4.6/2511=63, 675/2496=58, ~2487=50...(7) HE21 GLN 64 - QD1 LEU 68 far 5 99 5 - 5.4-7.9 H PHE 47 - QD1 LEU 368 far 0 99 0 - 6.1-16.5 HE21 GLN 64 - QD1 LEU 368 far 0 99 0 - 6.7-15.9 Violated in 2 structures by 0.03 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.50 A increased from 5.34 A): 1 out of 7 assignments used, quality = 0.82: H GLN 64 + QD1 LEU 68 OK 82 97 88 96 4.1-6.4 2351/2499=65, 6.3/2485=51, 907/2497=48, 3.8/2464=34 H GLN 64 - QD1 LEU 368 far 2 97 3 - 6.0-13.7 H LEU 45 - QD1 LEU 368 far 0 99 0 - 6.6-18.1 H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.7-8.0 H LEU 62 - QD1 LEU 68 far 0 100 0 - 6.9-8.8 H LEU 62 - QD1 LEU 368 far 0 100 0 - 8.2-13.3 H LEU 93 - QD1 LEU 68 far 0 92 0 - 8.3-11.8 Violated in 12 structures by 0.24 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.7-4.1 971=93, 2534/2.1=76, 2.9/195=69, 2528/2.1=66...(14) H LEU 89 - QD1 LEU 68 far 0 85 0 - 7.3-10.5 H LEU 89 - QD1 LEU 368 far 0 85 0 - 8.1-14.3 H LEU 68 - QD1 LEU 368 far 0 93 0 - 8.4-13.8 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.81 A increased from 4.05 A): 1 out of 4 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 2.0-5.0 4.7=100 H CYS 69 - QD1 LEU 368 far 0 98 0 - 8.1-12.5 H GLU 60 - QD1 LEU 368 far 0 85 0 - 8.6-16.5 H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.9-11.3 Violated in 4 structures by 0.04 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.74 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.93: H GLN 71 + HA LEU 68 OK 93 100 100 93 3.4-4.8 271/2488=64, 278/809=37, 220/5.4=35, 222/6.9=31...(6) Violated in 1 structures by 0.00 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 2.6-2.9 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 2 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.3-3.6 3.6=100 H CYS 69 - HA LEU 368 far 0 100 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.5-3.9 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=63...(17) QD PHE 47 - HB2 LEU 368 far 2 100 3 - 4.8-15.3 Violated in 1 structures by 0.01 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.48 A increased from 5.15 A): 2 out of 7 assignments used, quality = 0.97: QE PHE 47 + HB2 LEU 68 OK 93 97 95 100 3.4-6.0 2.2/301=99, 2524/1.8=82, 91/4.1=73, ~2523=71...(12) H GLU 67 + HB2 LEU 68 OK 56 60 95 99 4.2-6.1 217/3.7=54, 956/3.1=50, ~2463=48, 7.2=44...(13) QE PHE 47 - HB2 LEU 368 poor 19 97 20 - 3.1-14.0 HZ2 TRP 72 - HB2 LEU 368 far 0 99 0 - 6.3-19.0 H TRP 72 - HB2 LEU 68 far 0 95 0 - 6.3-9.1 H GLU 67 - HB2 LEU 368 far 0 60 0 - 6.7-16.6 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 8.6-11.1 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 3.7=100 H LEU 68 - HB2 LEU 368 far 0 99 0 - 8.1-16.4 H LEU 89 - HB2 LEU 68 far 0 95 0 - 8.4-11.4 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 2 assignments used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.4-3.7 4.1=100 H CYS 69 - HB2 LEU 368 far 0 100 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.5-3.7 301/1.8=96, 306/3.1=79, 2530/3.1=61, 2.2/2524=58...(15) QD PHE 47 - HB3 LEU 368 far 0 100 0 - 6.5-14.7 Violated in 2 structures by 0.03 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.44 A increased from 5.12 A): 1 out of 5 assignments used, quality = 0.86: QE PHE 47 + HB3 LEU 68 OK 86 90 95 100 3.9-5.7 2.2/2523=90, ~301=83, ~2519=69, 91/4.1=67...(13) H TRP 72 - HB3 LEU 68 far 5 99 5 - 5.3-8.4 QE PHE 47 - HB3 LEU 368 far 5 90 5 - 4.8-13.1 HZ2 TRP 72 - HB3 LEU 368 far 0 96 0 - 6.6-19.3 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 8.2-10.4 Violated in 2 structures by 0.09 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.3-3.6 3.7=100 H LEU 68 - HB3 LEU 368 far 0 93 0 - 8.0-16.3 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.4-4.0 4.1=100 H CYS 69 - HB3 LEU 368 far 0 100 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A): 2 out of 8 assignments used, quality = 0.61: QE PHE 47 + HG LEU 68 OK 37 83 45 100 4.7-7.0 ~306=79, ~2511=77, ~301=67, ~2530=66...(13) H GLU 67 + HG LEU 68 OK 37 99 38 100 3.8-7.0 956/2.1=94, 217/2528=79, ~2463=60, 951/7.5=38...(9) QE PHE 47 - HG LEU 368 far 10 83 13 - 4.6-14.8 HZ2 TRP 72 - HG LEU 368 far 0 74 0 - 6.6-21.5 H GLU 67 - HG LEU 368 far 0 99 0 - 7.2-18.0 HH2 TRP 72 - HG LEU 368 far 0 96 0 - 7.2-19.4 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 8.2-11.5 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 9.7-12.9 Violated in 8 structures by 0.08 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.53 A increased from 4.03 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.8-4.6 2534/2.1=83, 2514/2.1=79, 5.0=76, ~809=55...(10) H LEU 68 - HG LEU 368 far 0 83 0 - 9.1-17.0 Violated in 1 structures by 0.00 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.83: H GLY 39 + QG PRO 38 OK 83 85 100 98 1.7-3.0 640/2.0=67, 4.8=55, 646/1526=31, ~1503=28...(10) H CYS 69 - HG LEU 68 far 10 97 10 - 4.0-5.6 Violated in 4 structures by 0.09 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.83 A increased from 4.54 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 2.4-5.0 306/2.1=95, 301/3.1=82, 2.4/2508=79, 2523/3.1=66...(21) QD PHE 47 - QD2 LEU 368 far 2 100 3 - 4.6-12.4 Violated in 1 structures by 0.01 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 0 out of 7 assignments used, quality = 0.00: H GLU 67 + QD2 LEU 68 poor 19 76 25 - 4.3-6.2 QE PHE 47 + QD2 LEU 68 far 5 100 5 - 2.9-6.7 QE PHE 47 + QD2 LEU 368 far 2 100 3 - 4.3-12.7 H TRP 72 + QD2 LEU 68 far 2 85 3 - 4.8-7.7 HZ2 TRP 72 + QD2 LEU 368 far 0 100 0 - 5.6-18.5 HZ2 TRP 72 + QD2 LEU 68 far 0 100 0 - 6.3-10.6 H GLU 67 + QD2 LEU 368 far 0 76 0 - 7.5-14.4 Violated in 16 structures by 0.30 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.50 A increased from 4.72 A): 1 out of 4 assignments used, quality = 0.89: H ARG 46 + QD2 LEU 68 OK 89 89 100 100 4.3-5.7 3.4/2505=98, 668=84, 397/2533=69, 1653/2504=63...(11) H LEU 87 - QD2 LEU 68 far 0 98 0 - 6.6-12.0 H ARG 46 - QD2 LEU 368 far 0 89 0 - 6.7-18.0 H LEU 87 - QD2 LEU 368 far 0 98 0 - 8.9-16.4 Violated in 3 structures by 0.03 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 2.9-4.9 4.0/2505=78, 3.0/2487=69, 397/668=57, 4.1/2508=57...(11) H PHE 47 - QD2 LEU 368 far 0 90 0 - 6.1-16.4 HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.9-10.1 H ALA 95 - QD2 LEU 68 far 0 83 0 - 8.6-14.2 HE21 GLN 64 - QD2 LEU 368 far 0 87 0 - 8.8-17.8 Violated in 2 structures by 0.01 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.10 A increased from 3.86 A): 1 out of 4 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 2.6-4.1 970=85, 2.9/809=82, 971/2.1=68, 2528/2.1=61...(12) H LEU 89 - QD2 LEU 68 far 0 73 0 - 7.3-12.1 H LEU 89 - QD2 LEU 368 far 0 73 0 - 8.9-15.7 H LEU 68 - QD2 LEU 368 far 0 85 0 - 9.4-14.3 Violated in 2 structures by 0.01 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 4.79 A increased from 3.83 A): 1 out of 6 assignments used, quality = 0.83: H CYS 69 + QD2 LEU 68 OK 83 83 100 100 1.9-4.7 4.7=100 HE ARG 44 - QD2 LEU 368 poor 15 73 20 - 3.0-21.0 H LEU 65 - QD2 LEU 68 far 0 83 0 - 5.5-6.9 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 6.6-10.7 H CYS 69 - QD2 LEU 368 far 0 83 0 - 8.8-13.0 H LEU 65 - QD2 LEU 368 far 0 83 0 - 9.6-14.0 Violated in 4 structures by 0.04 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.86: HB2 TRP 72 + HA CYS 69 OK 79 81 100 98 2.3-4.2 122/123=58, 2638=52, 1.8/2553=51, 3.9/247=47...(7) HB2 PHE 47 + HA CYS 69 OK 34 65 60 87 2.7-6.5 ~200=38, ~2542=31, ~2547=30, ~96=28...(6) Violated in 1 structures by 0.00 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 + HA CYS 69 far 0 63 0 - 5.4-7.1 HD1 TRP 72 + HA CYS 369 far 0 63 0 - 8.6-16.8 Violated in 20 structures by 2.03 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.87 A increased from 4.33 A): 2 out of 7 assignments used, quality = 0.99: H TRP 72 + HA CYS 69 OK 94 95 100 100 3.3-4.9 247=94, 229/2638=52, 3.9/2553=48, 5.7/123=44...(9) QE PHE 47 + HA CYS 69 OK 90 97 93 100 3.4-5.4 91/2.9=75, 311/3.0=72, 312/3.0=56, 2.2/285=55...(15) HZ2 TRP 72 - HA CYS 369 poor 16 99 23 71 4.4-16.2 139/5.3=42, 138/8.1=21, 195/3.6=20, 185/8.0=6...(11) HZ2 TRP 72 - HA CYS 69 far 5 99 5 - 5.3-6.6 H GLU 67 - HA CYS 369 far 5 60 8 - 4.3-17.1 H GLU 67 - HA CYS 69 far 2 60 3 - 5.4-7.2 QE PHE 47 - HA CYS 369 far 0 97 0 - 7.3-13.0 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 4 assignments used, quality = 0.99: H LEU 73 + HA CYS 69 OK 94 99 98 97 3.4-4.9 4.0/2555=56, 315/247=50, 319/5.3=37, 4.6/2638=35...(9) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.4-3.6 3.5=100 H ARG 70 - HA CYS 369 far 0 78 0 - 7.0-14.9 H GLU 41 - HA CYS 69 far 0 81 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.9 2.9=100 H CYS 69 - HA CYS 369 far 0 97 0 - 7.4-13.3 H LEU 65 - HA CYS 69 far 0 57 0 - 7.7-9.1 H LEU 65 - HA CYS 369 far 0 57 0 - 8.4-16.3 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.92 A increased from 4.63 A): 1 out of 10 assignments used, quality = 0.98: HA ARG 66 + HB3 CYS 69 OK 98 99 100 98 2.2-5.4 2546/1.8=81, 4158/986=60, 4234/2557=53, 2446/6.6=17...(8) HA ARG 66 - HB3 CYS 369 far 12 99 13 - 4.3-13.4 HA ARG 48 - HB3 CYS 69 far 2 63 3 - 5.5-10.0 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 6.1-10.9 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 6.8-12.3 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.5-10.4 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 7.6-12.4 HA LEU 62 - HB3 CYS 369 far 0 71 0 - 8.3-14.4 HA ARG 48 - HB3 CYS 369 far 0 63 0 - 8.8-16.6 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 9.0-16.7 Violated in 2 structures by 0.02 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.39 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.6-5.3 2.2/311=87, 2547/1.8=78, 97/2544=57, ~312=56...(14) QD PHE 47 - HB3 CYS 369 far 0 92 0 - 7.6-12.0 Violated in 2 structures by 0.02 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 1.6-4.3 4.7=94, 194/986=68, 2551/1.8=59, 991/2559=49...(13) H ARG 70 - HB3 CYS 369 far 0 100 0 - 6.1-14.4 H GLU 41 - HB3 CYS 69 far 0 99 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.4 986=99, 984/1.8=80, 194/2544=41, 91/311=36...(10) H CYS 69 - HB3 CYS 369 far 0 100 0 - 6.6-12.9 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 11 assignments used, quality = 0.97: HA ARG 66 + HB2 CYS 69 OK 97 99 100 97 2.1-5.3 2541/1.8=79, 4158/4.0=59, 4234/2561=44, 2446/6.6=16...(7) HA ARG 66 - HB2 CYS 369 far 7 99 8 - 4.4-12.3 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 5.5-11.2 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 6.5-10.0 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.9-9.7 HA GLU 81 - HB2 CYS 369 far 0 65 0 - 8.1-15.4 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 8.2-13.0 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 8.2-10.5 HA ARG 48 - HB2 CYS 369 far 0 63 0 - 8.7-16.7 HA LYS 80 - HB2 CYS 369 far 0 90 0 - 8.9-15.1 HA LEU 62 - HB2 CYS 369 far 0 71 0 - 9.1-14.5 Violated in 2 structures by 0.03 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 3.4-5.8 2542/1.8=83, ~311=75, 2.2/312=74, 97/4.7=63...(14) QD PHE 47 - HB2 CYS 369 far 0 99 0 - 7.4-11.2 Violated in 3 structures by 0.03 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 2 out of 8 assignments used, quality = 0.94: QE PHE 47 + HB3 CYS 69 OK 88 89 100 100 1.9-4.7 311=83, 2.2/2542=58, 312/1.8=57, 91/986=56...(13) HH2 TRP 72 + HB3 CYS 69 OK 47 96 73 67 3.0-6.4 ~213=42, 2550/1.8=33, 205/2560=12, 205/2560=2 H GLU 67 - HB3 CYS 69 poor 20 100 20 - 3.9-6.9 HZ2 TRP 72 - HB3 CYS 369 poor 18 81 23 - 2.6-15.5 H GLU 67 - HB3 CYS 369 far 15 100 15 - 3.5-15.8 HZ2 TRP 72 - HB3 CYS 69 far 4 81 5 - 4.4-7.9 HH2 TRP 72 - HB3 CYS 369 lone 3 96 25 13 2.5-14.3 200/1.8=4, ~2550=4, ~2538=3, 195/4.7=2 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 6.1-11.7 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 2 out of 8 assignments used, quality = 0.94: QE PHE 47 + HB2 CYS 69 OK 80 89 90 100 3.6-5.6 311/1.8=75, 312=70, 2.2/2547=57, 91/2552=53...(14) HH2 TRP 72 + HB2 CYS 69 OK 71 96 95 78 3.0-5.7 ~213=43, 200=40, 2549/1.8=27, 205/2563=9...(6) HZ2 TRP 72 - HB2 CYS 369 poor 12 81 30 48 2.8-14.6 139/6.2=25, 195/4.7=20, 199/984=6, 2.5/200=4...(6) HZ2 TRP 72 - HB2 CYS 69 far 10 81 13 - 3.7-7.5 H GLU 67 - HB2 CYS 369 far 7 100 8 - 2.8-15.3 H GLU 67 - HB2 CYS 69 far 7 100 8 - 5.1-7.1 HH2 TRP 72 - HB2 CYS 369 lone 5 96 35 14 2.9-12.7 200=5, ~2538=3, 2549/1.8=2, 195/4.7=2 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 5.9-10.6 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 5 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 1.6-4.1 4.7=84, 2544/1.8=72, 194/4.0=60, 991/4276=43...(14) H LEU 73 + HB2 CYS 69 OK 37 63 78 76 3.5-5.2 4.0/4276=48, 2539/3.0=23, 319/6.0=19, 4321/3002=18 H ARG 70 - HB2 CYS 369 far 0 100 0 - 5.7-13.1 H LEU 73 - HB2 CYS 369 far 0 63 0 - 8.5-11.5 H GLU 41 - HB2 CYS 69 far 0 100 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.4-3.6 984=96, 986/1.8=85, 198/4.7=40, 91/312=29...(10) H CYS 69 - HB2 CYS 369 far 0 100 0 - 5.8-12.3 Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 5.50 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.93: HB3 TRP 72 + HA CYS 69 OK 93 97 95 100 3.6-5.9 2637=94, 1.8/2638=83, 124/123=78, 3.9/247=70...(8) Violated in 10 structures by 0.12 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 4 assignments used, quality = 0.88: QG2 VAL 88 + HA CYS 69 OK 67 100 68 100 4.3-6.4 4235/2.9=93, 2557/3.0=63, 2561/3.0=52, 294/285=47...(8) ?HB3 LEU 73 + HA CYS 69 OK 65 99 100 65 3.3-5.7 2561/3.0=36, 992/3.5=29, 2557/3.0=23 QG2 VAL 88 - HA CYS 369 far 0 100 0 - 6.9-11.4 Violated in 0 structures by 0.00 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.40: ?HB3 LEU 73 + HA CYS 69 OK 40 100 40 100 3.3-5.7 2562/3.0=80, 4276/3.0=75, 991/3.5=69, 208/123=56...(8) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 5.8-8.3 QG1 VAL 88 - HA CYS 369 far 0 68 0 - 8.3-12.4 Violated in 17 structures by 0.80 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 5.20 A increased from 4.89 A): 3 out of 9 assignments used, quality = 0.96: ?HB3 LEU 73 + HA CYS 69 OK 85 96 98 90 3.3-5.7 209/123=43, 216/213=34, 2636/2638=30, 754/2539=24...(8) QD1 LEU 87 + HA CYS 69 OK 57 81 83 86 3.5-6.2 3094/123=31, 2560/3.0=31, 216/213=23, 2563/3.0=23...(9) QD1 LEU 84 + HA CYS 69 OK 46 81 58 99 4.0-7.2 2996/5.3=46, 3002/3.0=44, ~3005=39, 4321/3.5=38...(14) QD1 LEU 87 - HA CYS 369 far 2 81 3 - 5.6-9.3 QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.1-8.4 QD1 LEU 84 - HA CYS 369 far 0 81 0 - 6.7-11.6 QD1 LEU 65 - HA CYS 369 far 0 99 0 - 8.8-11.7 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.50 A increased from 4.23 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + HB3 CYS 69 OK 99 100 100 100 2.7-4.6 4235/4.0=62, 4234/2541=53, 1121/1116=51, 2561/1.8=50...(10) ?HB3 LEU 73 + HB3 CYS 69 OK 30 99 45 68 4.0-6.0 2554/3.0=37, 2561/1.8=36, 992/2544=21 QG2 VAL 88 - HB3 CYS 369 far 0 100 0 - 5.3-10.4 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.30: ?HB3 LEU 73 + HB3 CYS 69 OK 30 100 30 100 4.0-6.0 4276/1.8=92, 2555/3.0=89, 991/2544=67, 1904/6.0=17...(6) Violated in 18 structures by 0.93 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 3 out of 12 assignments used, quality = 0.95: QD1 LEU 87 + HB3 CYS 69 OK 85 100 100 86 1.7-4.5 1123/1116=42, 2563/1.8=30, 2431/2541=24, 6.6/2557=22...(9) QD1 LEU 84 + HB3 CYS 69 OK 53 100 58 93 3.3-6.3 3002/1.8=57, ~3005=37, 2996/6.0=36, 4321/2544=31...(7) ?HB3 LEU 73 + HB3 CYS 69 OK 27 95 53 54 4.0-6.0 2556/3.0=30, 2563/1.8=21, 990/2544=11, 205/2549=7 QD1 LEU 87 - HB3 CYS 369 poor 20 100 20 - 3.3-8.2 QD1 LEU 65 - HB3 CYS 69 far 10 97 10 - 4.9-6.9 QD1 LEU 84 - HB3 CYS 369 far 0 100 0 - 6.6-10.9 QD1 LEU 65 - HB3 CYS 369 far 0 97 0 - 7.4-10.4 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 7.9-10.8 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.2-12.3 QD2 LEU 45 - HB3 CYS 369 far 0 93 0 - 9.1-18.3 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.43 A increased from 4.17 A): 2 out of 4 assignments used, quality = 0.98: QG2 VAL 88 + HB2 CYS 69 OK 96 100 98 98 2.7-4.8 4235/4.0=61, 2557/1.8=58, 4234/2546=52, 3165/2547=36...(8) ?HB3 LEU 73 + HB2 CYS 69 OK 57 99 95 60 2.8-4.9 2554/3.0=36, 2557/1.8=22, 992/4.7=20 QG2 VAL 88 - HB2 CYS 369 far 0 100 0 - 5.7-9.5 Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.30: ?HB3 LEU 73 + HB3 CYS 69 OK 30 100 30 100 4.0-6.0 4276/1.8=91, 2555/3.0=90, 991/2544=65, 1904/6.0=13...(6) QG1 VAL 88 - HB3 CYS 69 far 5 68 8 - 4.3-6.6 QG1 VAL 88 - HB3 CYS 369 far 0 68 0 - 6.5-11.2 Violated in 18 structures by 0.93 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 3 out of 11 assignments used, quality = 0.99: QD1 LEU 84 + HB2 CYS 69 OK 85 100 90 95 2.7-5.6 3002=59, 2996/6.0=36, 2.3/3005=35, 4321/4.7=31...(9) QD1 LEU 87 + HB2 CYS 69 OK 83 100 100 83 1.7-4.0 2560/1.8=40, 2431/2546=24, 6.6/2561=18, 3117/3005=16...(10) ?HB3 LEU 73 + HB2 CYS 69 OK 49 95 98 52 2.8-4.9 2556/3.0=30, 2560/1.8=16, 990/4.7=11, 205/200=9 QD1 LEU 87 - HB2 CYS 369 lone 3 100 25 13 4.3-7.5 3117/3005=7, 205/200=4, 990/4.7=2, 205/200=1 QD1 LEU 65 - HB2 CYS 69 far 2 97 3 - 4.9-7.7 QD1 LEU 84 - HB2 CYS 369 far 0 100 0 - 5.6-9.6 QD1 LEU 65 - HB2 CYS 369 far 0 97 0 - 7.7-10.4 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.3-11.6 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 8.3-11.3 QD2 LEU 45 - HB2 CYS 369 far 0 93 0 - 8.7-17.9 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.63 A increased from 4.36 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 CYS 69 OK 100 100 100 100 2.8-4.9 2562/1.8=98, 2555/3.0=94, 991/4.7=71, 1904/6.0=15...(7) QG1 VAL 88 - HB2 CYS 69 far 5 68 8 - 4.9-7.0 QG1 VAL 88 - HB2 CYS 369 far 0 68 0 - 6.7-10.8 Violated in 6 structures by 0.09 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.6-5.0 5.2=100 HA ARG 70 - HD3 ARG 370 far 5 99 5 - 3.5-15.8 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 12 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 370 poor 12 59 20 - 1.9-18.9 HG3 ARG 70 - HD3 ARG 370 far 3 100 3 - 2.6-13.5 HB2 ARG 44 - HD3 ARG 370 far 0 68 0 - 4.2-23.0 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 6.5-10.4 HB3 ARG 78 - HD3 ARG 370 far 0 100 0 - 7.7-19.4 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 8.2-11.9 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 8.8-13.4 QB ALA 63 - HD3 ARG 370 far 0 81 0 - 9.2-16.7 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.3-12.5 HB3 LEU 68 - HD3 ARG 370 far 0 95 0 - 9.3-20.8 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 1 out of 10 assignments used, quality = 0.25: ?HB3 LEU 73 + HD3 ARG 370 OK 25 95 33 81 1.9-18.9 2572/2.9=53, 2570/1.8=49, 2573/3.2=20, 2683/2675=2 QD1 LEU 87 - HD3 ARG 370 far 17 100 18 - 3.5-13.5 QD1 LEU 84 - HD3 ARG 70 far 12 100 13 - 3.6-6.7 QD1 LEU 84 - HD3 ARG 370 far 7 100 8 - 1.2-12.4 QD1 LEU 87 - HD3 ARG 70 far 2 100 3 - 4.2-9.4 ?HB3 LEU 73 - HD3 ARG 70 far 2 95 3 - 5.1-9.9 QD2 LEU 45 - HD3 ARG 370 far 2 93 3 - 5.2-25.0 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 7.0-12.5 QD1 LEU 65 - HD3 ARG 370 far 0 97 0 - 8.6-16.3 QD2 LEU 45 - HD3 ARG 70 far 0 93 0 - 9.1-16.2 Violated in 17 structures by 10.24 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 13 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 370 poor 7 29 23 - 1.9-18.9 HG2 ARG 70 - HD3 ARG 370 far 2 100 3 - 2.6-13.9 QD LYS 80 - HD3 ARG 70 far 2 100 3 - 3.4-11.7 QB LEU 84 - HD3 ARG 370 far 0 97 0 - 4.1-13.7 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 4.7-9.4 QE MET 83 - HD3 ARG 370 far 0 63 0 - 4.9-14.6 HB2 LEU 45 - HD3 ARG 370 far 0 97 0 - 5.4-27.9 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 5.5-15.8 QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.6-8.5 HB2 LEU 86 - HD3 ARG 370 far 0 85 0 - 8.3-23.2 HG2 ARG 78 - HD3 ARG 370 far 0 76 0 - 8.8-20.1 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 8 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.3-3.4 3.2=100 QG PRO 75 + HD3 ARG 70 OK 28 100 33 85 2.0-6.7 ~2682=22, ~2678=21, 2.2/2590=16, 6.1/2605=15...(13) QB ARG 70 - HD3 ARG 370 far 2 100 3 - 1.8-12.9 QG PRO 75 - HD3 ARG 370 far 2 100 3 - 3.0-12.6 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 5.1-9.4 QB GLU 76 - HD3 ARG 370 far 0 99 0 - 5.5-12.4 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 7.0-14.3 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 7.7-19.7 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 2 out of 10 assignments used, quality = 0.44: ?HB3 LEU 73 + HD2 ARG 370 OK 26 95 28 98 2.9-18.7 2567/1.8=94, 2572/2.9=52, 2573/3.2=20, 1918/1922=3...(6) QD1 LEU 84 + HD2 ARG 70 OK 25 100 25 99 3.9-6.2 2574/3.0=78, 2996/2578=45, 2573/3.2=44, 277/274=33...(12) QD1 LEU 87 - HD2 ARG 370 far 15 100 15 - 3.1-13.1 QD1 LEU 84 - HD2 ARG 370 far 5 100 5 - 2.5-12.3 QD1 LEU 87 - HD2 ARG 70 far 0 100 0 - 5.3-9.0 QD2 LEU 45 - HD2 ARG 370 far 0 93 0 - 6.2-24.4 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 8.1-12.0 QD1 LEU 65 - HD2 ARG 370 far 0 97 0 - 8.6-15.3 QD2 LEU 45 - HD2 ARG 70 far 0 93 0 - 9.3-15.9 Violated in 17 structures by 1.24 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 9 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 370 far 9 58 15 - 2.9-18.7 HG3 ARG 70 - HD2 ARG 370 far 2 100 3 - 3.3-14.0 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 5.4-9.8 HB3 ARG 78 - HD2 ARG 370 far 0 100 0 - 8.5-19.8 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.7-13.0 HB3 LEU 68 - HD2 ARG 370 far 0 87 0 - 9.2-20.1 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.25: ?HB3 LEU 73 + HG3 ARG 370 OK 25 82 35 87 1.5-18.0 2567/2.9=72, 2570/2.9=38, 2573/2.5=19, 2683/2682=7 QD1 LEU 84 - HG3 ARG 70 poor 20 89 23 99 3.7-6.3 2574/1.8=83, 2996/3.9=47, 2573/2.5=40, 3006/2682=39...(12) QD1 LEU 87 - HG3 ARG 370 poor 18 89 20 - 2.6-13.1 QD1 LEU 84 - HG3 ARG 370 far 7 89 8 - 1.6-11.7 QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 5.5-8.7 QD2 LEU 45 - HG3 ARG 370 far 0 80 0 - 6.5-23.6 QD1 LEU 65 - HG3 ARG 370 far 0 85 0 - 8.3-15.8 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 9.0-12.0 Violated in 17 structures by 10.56 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 4.19 A increased from 3.94 A): 2 out of 14 assignments used, quality = 0.96: QD1 LEU 84 + QB ARG 70 OK 95 100 95 100 2.8-4.5 2574/2.5=79, 2996/2.5=73, 277/4.0=42, 4321/3.3=37...(14) ?HB3 LEU 73 + QB ARG 370 OK 31 95 35 94 2.1-15.1 2567/3.2=77, 2572/2.5=52, 2570/3.2=40, 2683/2685=3 QD1 LEU 87 - QB ARG 70 poor 11 100 30 37 3.8-6.5 2560/6.3=13, 990/3.3=13, 2563/6.3=9, 2556/4.6=8 QD1 LEU 84 - QB ARG 370 far 7 100 8 - 1.8-9.6 QD1 LEU 87 - QB ARG 370 lone 2 100 50 4 1.7-10.2 990/3.3=2, 2680/1010=1 QD2 LEU 45 - QB ARG 370 far 0 93 0 - 5.2-20.1 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 6.9-9.1 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 7.2-12.6 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.9-13.2 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 9.1-14.7 QD2 LEU 45 - QB ARG 70 far 0 93 0 - 9.3-12.7 QD1 LEU 65 - HB2 GLU 353 far 0 82 0 - 9.9-15.3 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 9.9-12.6 Violated in 4 structures by 0.10 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 1 out of 10 assignments used, quality = 0.24: QD1 LEU 84 + HG2 ARG 70 OK 24 77 35 90 3.3-5.6 2996/3.9=40, 2573/2.5=34, 2572/1.8=28, 277/285=25...(9) ?HB3 LEU 73 - HG2 ARG 370 far 12 70 18 - 3.1-17.1 QD1 LEU 87 - HG2 ARG 370 far 6 77 8 - 3.0-12.5 QD1 LEU 84 - HG2 ARG 370 far 4 77 5 - 3.0-11.1 QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 5.1-8.0 QD2 LEU 45 - HG2 ARG 370 far 0 68 0 - 7.5-23.5 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 8.7-12.3 QD1 LEU 65 - HG2 ARG 370 far 0 73 0 - 9.1-15.7 QD2 LEU 45 - HG2 ARG 70 far 0 68 0 - 9.4-15.0 Violated in 16 structures by 0.82 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 13 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HG2 ARG 370 far 4 77 5 - 2.6-13.1 ?HB3 LEU 73 - HG2 ARG 370 far 2 39 5 - 3.1-17.1 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 3.9-9.0 HB2 ARG 44 - HG2 ARG 370 far 0 54 0 - 4.7-21.2 HB3 ARG 78 - HG2 ARG 370 far 0 77 0 - 6.1-19.3 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.3-10.2 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 7.6-15.1 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 8.2-12.5 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.3-12.7 QB ALA 63 - HG2 ARG 370 far 0 48 0 - 9.6-17.1 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-3.1 3.2=100 QG PRO 75 - HD2 ARG 70 far 15 100 15 - 3.2-7.0 QB ARG 70 - HD2 ARG 370 far 2 100 3 - 1.9-12.5 QG PRO 75 - HD2 ARG 370 far 2 100 3 - 1.9-13.1 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 5.1-9.3 QB GLU 76 - HD2 ARG 370 far 0 99 0 - 6.1-12.7 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 6.8-13.4 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 8.9-19.7 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 13 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 70 - HD2 ARG 370 far 5 100 5 - 2.4-14.1 QD LYS 80 - HD2 ARG 70 far 5 100 5 - 3.5-11.1 ?HB3 LEU 73 - HD2 ARG 370 far 4 29 13 - 2.9-18.7 QB LEU 84 - HD2 ARG 370 far 2 97 3 - 3.9-13.3 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 4.6-9.0 QE MET 83 - HD2 ARG 370 far 0 63 0 - 5.1-14.8 QD LYS 80 - HD2 ARG 370 far 0 100 0 - 5.6-16.3 QE MET 83 - HD2 ARG 70 far 0 63 0 - 5.8-8.0 HB2 LEU 45 - HD2 ARG 370 far 0 97 0 - 7.0-27.3 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 8.9-22.7 HG2 ARG 78 - HD2 ARG 370 far 0 76 0 - 9.2-20.7 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.1-4.3 5.2=96, 1193/3.0=87, 213/3.0=68, 3.0/2599=60...(16) HA ARG 70 - HD2 ARG 370 far 5 99 5 - 2.0-15.5 Violated in 0 structures by 0.00 A. Peak 2579 from c13no.peaks (1.75, 1.53, 28.98 ppm; 3.03 A): 1 out of 14 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG3 ARG 370 poor 6 23 28 - 1.5-18.0 HG2 ARG 70 - HG3 ARG 370 far 5 90 5 - 2.6-13.1 QD LYS 80 - HG3 ARG 70 far 4 89 5 - 2.6-10.2 QE MET 83 - HG3 ARG 370 far 1 51 3 - 3.4-14.6 QB LEU 84 - HG3 ARG 370 far 0 85 0 - 3.8-12.6 QE MET 83 - HG3 ARG 70 far 0 51 0 - 5.2-7.8 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.6-7.9 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 6.8-22.4 HB2 LEU 45 - HG3 ARG 370 far 0 85 0 - 6.8-26.3 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 7.0-14.7 HG2 ARG 78 - HG3 ARG 370 far 0 63 0 - 7.1-21.0 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 9.3-14.8 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 10 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 29 90 38 86 2.6-5.7 2.2/2682=37, 2.2/2678=36, ~2585=17, ~2583=12...(11) QG PRO 75 - HG3 ARG 370 far 2 90 3 - 2.7-11.3 QB ARG 70 - HG3 ARG 370 far 2 87 3 - 3.8-11.3 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 4.4-8.3 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 4.8-13.9 QB GLU 76 - HG3 ARG 370 far 0 89 0 - 6.1-12.6 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 8.2-16.9 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 8.5-13.0 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 8.6-18.5 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.61 A increased from 2.46 A): 1 out of 16 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 370 poor 6 29 20 - 2.1-15.1 QB LEU 84 - QB ARG 370 far 5 97 5 - 2.9-10.1 HG2 ARG 70 - QB ARG 370 far 0 100 0 - 3.2-11.3 QB LEU 84 - QB ARG 70 far 0 97 0 - 3.2-5.8 QD LYS 80 - QB ARG 70 far 0 100 0 - 3.5-9.7 QE MET 83 - QB ARG 70 far 0 63 0 - 4.0-6.8 QE MET 83 - QB ARG 370 far 0 63 0 - 4.4-11.9 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 5.1-18.4 QD LYS 80 - QB ARG 370 far 0 100 0 - 5.5-13.4 HB2 LEU 45 - QB ARG 370 far 0 97 0 - 6.1-22.3 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 7.5-14.2 HG2 ARG 78 - QB ARG 370 far 0 76 0 - 7.6-17.6 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.1-12.6 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.95 A increased from 4.17 A): 1 out of 8 assignments used, quality = 0.77: QG2 THR 56 + HB2 GLU 53 OK 77 77 100 100 3.2-5.1 2081/1.8=95, 2078/2.5=88, ~2101=58, 5.2/1709=49...(16) ?HB3 LEU 73 - QB ARG 70 poor 10 88 40 30 5.0-7.4 1905/2.5=15, 998/2098=8, 1907/8.9=5, 3169/2573=5 QG2 THR 56 - HB2 GLU 353 far 4 77 5 - 4.1-15.8 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 6.8-16.6 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 8.6-14.0 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 8.9-15.5 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 9.2-13.7 Violated in 1 structures by 0.01 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 8 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.3-3.4 3.2=100 HD3 PRO 75 + QB ARG 70 OK 82 97 85 99 2.2-4.8 2688/2.5=55, 2678/2.5=42, 1010=37, ~2687=32...(19) HD2 ARG 44 - QB ARG 370 far 16 92 18 - 2.5-20.3 QD ARG 74 - QB ARG 70 poor 12 65 33 56 1.5-6.6 ~2655=32, 5.1/2098=11, 5.9/1010=9, 4315/2573=7...(7) HD3 PRO 75 - QB ARG 370 far 5 97 5 - 2.8-11.6 HD3 ARG 70 - QB ARG 370 far 2 100 3 - 1.8-12.9 QD ARG 74 - QB ARG 370 far 0 65 0 - 7.2-13.8 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 9 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.1 3.2=100 HA LEU 73 - QB ARG 370 far 12 100 13 - 3.6-16.1 HD2 ARG 70 - QB ARG 370 far 2 100 3 - 1.9-12.5 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 6.3-10.2 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.6-7.4 QD ARG 46 - QB ARG 70 far 0 73 0 - 7.0-10.9 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 8.4-17.3 QD ARG 46 - QB ARG 370 far 0 73 0 - 8.9-19.5 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 8.9-12.7 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 7 assignments used, quality = 0.91: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 65 76 88 97 1.9-5.0 2678/1.8=43, 4315/2574=43, 2688/1193=39, ~2682=34...(15) QD ARG 74 - HG2 ARG 70 poor 8 54 48 31 1.8-6.3 5.1/2608=24, 2587/1.8=5, 2583/2.5=4 HD3 PRO 75 - HG2 ARG 370 far 4 76 5 - 2.2-12.4 HD3 ARG 70 - HG2 ARG 370 far 2 74 3 - 2.6-13.9 HD2 ARG 44 - HG2 ARG 370 far 2 73 3 - 3.7-23.4 QD ARG 74 - HG2 ARG 370 far 0 54 0 - 6.8-15.0 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.3-3.0 3.0=100 HA LEU 73 - HG2 ARG 370 far 14 78 18 - 3.7-18.1 HD2 ARG 70 - HG2 ARG 370 far 4 75 5 - 2.4-14.1 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 6.0-13.3 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.2-8.3 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 7 assignments used, quality = 0.93: 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 51 89 60 96 2.8-5.1 1.8/2682=41, 2678=40, 2688/3.9=37, 2585/1.8=31...(15) QD ARG 74 - HG3 ARG 70 poor 10 65 33 48 1.7-7.0 5.9/2682=18, 5.9/2678=18, 5.1/2604=17, 2585/1.8=4 HD2 ARG 44 - HG3 ARG 370 far 6 85 8 - 2.0-24.3 HD3 PRO 75 - HG3 ARG 370 far 4 89 5 - 1.7-13.2 HD3 ARG 70 - HG3 ARG 370 far 2 86 3 - 2.6-13.5 QD ARG 74 - HG3 ARG 370 far 0 65 0 - 6.8-16.0 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.3-3.0 3.0=100 HA LEU 73 - HG3 ARG 370 poor 13 89 30 48 2.3-18.9 2.9/2572=26, ~2567=18, 2648/1.8=6, ~2573=5...(6) HD2 ARG 70 - HG3 ARG 370 far 2 90 3 - 3.3-14.0 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.3-9.3 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 7.4-13.8 QD ARG 46 - HG3 ARG 370 far 0 60 0 - 9.4-22.6 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.8-4.2 3.9=100 HA ARG 70 - HG3 ARG 370 far 5 90 5 - 3.2-14.4 Violated in 1 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 5.22 A increased from 4.92 A): 2 out of 6 assignments used, quality = 0.99: HD2 PRO 75 + HD3 ARG 70 OK 92 100 93 100 1.9-6.2 2682/3.0=76, ~2678=55, 2687/5.2=52, 2706/2605=49...(13) HA GLN 71 + HD3 ARG 70 OK 82 89 93 99 2.1-6.4 ~274=57, ~276=51, 2.9/273=49, ~285=46...(12) HD2 PRO 75 - HD3 ARG 370 far 5 100 5 - 4.4-13.9 HB3 SER 79 - HD3 ARG 370 far 0 100 0 - 6.7-20.7 HA GLN 71 - HD3 ARG 370 far 0 89 0 - 6.9-17.9 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 7.4-14.7 Violated in 1 structures by 0.03 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 5.50 A increased from 4.60 A): 1 out of 6 assignments used, quality = 0.97: HA GLU 67 + HD3 ARG 70 OK 97 100 98 100 4.2-6.0 2593/1.8=98, 2596/3.0=79, 196/6.1=46, 220/6.3=35...(7) HA GLU 67 - HD3 ARG 370 far 0 100 0 - 6.1-14.9 HA3 GLY 39 - HD3 ARG 370 far 0 100 0 - 7.1-28.4 HA GLU 76 - HD3 ARG 70 far 0 83 0 - 7.3-11.4 HA GLU 76 - HD3 ARG 370 far 0 83 0 - 8.1-14.8 HA LEU 86 - HD3 ARG 370 far 0 76 0 - 9.9-22.2 Violated in 9 structures by 0.09 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 5.45 A increased from 4.59 A): 2 out of 6 assignments used, quality = 0.99: HD2 PRO 75 + HD2 ARG 70 OK 95 100 95 100 2.3-5.8 2682/3.0=81, ~2678=60, 2687/2578=57, 2706/2606=56...(17) HA GLN 71 + HD2 ARG 70 OK 74 81 93 100 2.2-6.8 2.9/274=65, ~276=55, 5.4/2578=51, ~285=50...(14) HD2 PRO 75 - HD2 ARG 370 far 5 100 5 - 2.7-14.4 HA GLN 71 - HD2 ARG 370 far 0 81 0 - 6.4-17.7 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 7.8-14.4 HB3 SER 79 - HD2 ARG 370 far 0 100 0 - 7.8-20.8 Violated in 1 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.42: HA GLU 67 + HD2 ARG 70 OK 42 100 48 89 3.0-6.3 2596/3.0=52, 2591/1.8=47, 196/2599=29, 1323/3.2=22...(6) HA GLU 67 - HD2 ARG 370 far 0 100 0 - 6.7-15.5 HA GLU 76 - HD2 ARG 370 far 0 73 0 - 7.0-16.1 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 7.1-11.3 HA3 GLY 39 - HD2 ARG 370 far 0 99 0 - 8.3-28.6 HA LEU 86 - HD2 ARG 370 far 0 65 0 - 9.1-21.5 Violated in 18 structures by 0.89 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.83 A increased from 4.55 A): 2 out of 6 assignments used, quality = 0.93: HD2 PRO 75 + HG3 ARG 70 OK 87 89 98 100 2.3-5.0 2682=100, 1.8/2678=79, 2687/3.9=58, 2706/2604=36...(15) HA GLN 71 + HG3 ARG 70 OK 48 56 88 99 2.9-5.4 ~276=52, ~285=51, 5.4/213=39, ~274=37...(14) HD2 PRO 75 - HG3 ARG 370 far 4 89 5 - 3.4-13.0 HA GLN 71 - HG3 ARG 370 far 0 56 0 - 7.2-15.9 HB3 SER 79 - HG3 ARG 370 far 0 87 0 - 8.0-20.4 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 6 assignments used, quality = 0.61: HA GLU 67 + HG3 ARG 70 OK 61 89 70 98 2.5-6.5 2593/3.0=77, 2591/3.0=57, 196/2603=48, 2481/5.0=34...(7) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 6.6-10.2 HA GLU 76 - HG3 ARG 370 far 0 60 0 - 7.8-15.6 HA GLU 67 - HG3 ARG 370 far 0 89 0 - 8.3-13.6 HA LEU 86 - HG3 ARG 370 far 0 53 0 - 8.6-20.9 HA3 GLY 39 - HG3 ARG 370 far 0 88 0 - 8.6-27.6 Violated in 14 structures by 0.74 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.50 A increased from 5.02 A): 1 out of 5 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.3-5.9 989/3.2=98, 2607/3.0=85, 2603/3.0=83, 2599/1.8=77...(15) H LEU 73 - HD3 ARG 370 poor 16 60 35 76 4.1-18.8 4.0/2567=72, ~2588=7, ~2648=7 H LEU 73 - HD3 ARG 70 far 11 60 18 - 5.1-7.4 H ARG 70 - HD3 ARG 370 far 2 100 3 - 4.1-16.3 H GLU 41 - HD3 ARG 370 lone 0 100 28 1 3.9-26.9 Violated in 2 structures by 0.03 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 1 out of 4 assignments used, quality = 0.29: HE ARG 44 + HD3 ARG 370 OK 29 89 35 94 1.8-26.2 2600/1.8=80, ~1819=48, ~1799=14, 651=14...(6) H ARG 66 - HD3 ARG 370 far 0 68 0 - 7.4-16.5 H ARG 66 - HD3 ARG 70 far 0 68 0 - 7.6-10.7 H LEU 65 - HD3 ARG 70 far 0 81 0 - 9.8-12.6 Violated in 18 structures by 15.27 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 2 out of 5 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.9-4.9 989/3.2=88, 2603/3.0=67, 2607/3.0=66, 3.0/2578=61...(16) H LEU 73 + HD2 ARG 70 OK 21 76 33 86 4.3-7.5 4.6/2606=41, 319/5.2=35, 751/7.4=18, 7.9/274=17...(10) H LEU 73 - HD2 ARG 370 far 6 76 8 - 4.7-18.6 H ARG 70 - HD2 ARG 370 far 2 99 3 - 3.3-15.7 H GLU 41 - HD2 ARG 370 far 0 99 0 - 5.5-26.7 Violated in 0 structures by 0.00 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.29: HE ARG 44 + HD2 ARG 370 OK 29 89 35 94 2.0-25.8 2598/1.8=84, ~1819=49, ~1799=15, ~1803=12 H ARG 66 - HD2 ARG 370 far 0 68 0 - 7.5-15.4 H ARG 66 - HD2 ARG 70 far 0 68 0 - 7.7-10.4 H LEU 65 - HD2 ARG 70 far 0 81 0 - 9.3-12.6 Violated in 17 structures by 14.97 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 1 out of 8 assignments used, quality = 0.33: HZ2 TRP 72 + HD2 ARG 370 OK 33 83 48 84 2.2-22.1 2602/1.8=71, 185=15, 195/6.0=15, ~256=10...(9) HH2 TRP 72 - HD2 ARG 370 far 17 95 18 - 3.5-20.3 H GLU 67 - HD2 ARG 70 far 0 100 0 - 5.7-8.5 QE PHE 47 - HD2 ARG 370 far 0 90 0 - 7.2-17.4 H GLU 67 - HD2 ARG 370 far 0 100 0 - 7.3-15.5 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 7.6-12.2 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 8.3-10.4 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 9.8-12.8 Violated in 16 structures by 12.56 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 8 assignments used, quality = 0.36: HZ2 TRP 72 + HD3 ARG 370 OK 36 83 48 92 2.8-22.4 2601/1.8=87, 195/6.0=17, ~256=12, 199/1828=6...(8) HH2 TRP 72 - HD3 ARG 370 far 17 95 18 - 4.1-20.7 HH2 TRP 72 - HD3 ARG 70 far 0 95 0 - 5.9-12.7 QE PHE 47 - HD3 ARG 370 far 0 90 0 - 6.6-18.2 H GLU 67 - HD3 ARG 370 far 0 100 0 - 6.8-15.2 H GLU 67 - HD3 ARG 70 far 0 100 0 - 7.0-8.6 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 7.6-11.6 HZ2 TRP 72 - HD3 ARG 70 far 0 83 0 - 8.1-13.1 Violated in 16 structures by 12.53 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.9-4.7 989/2.5=95, 4.9=86, 2607/1.8=82, 3.0/213=62...(18) H LEU 73 - HG3 ARG 370 poor 19 49 40 - 4.3-17.6 H GLU 41 - HG3 ARG 370 far 5 90 5 - 5.1-25.5 H LEU 73 - HG3 ARG 70 far 4 49 8 - 4.4-7.0 H ARG 70 - HG3 ARG 370 far 2 90 3 - 4.7-14.7 Violated in 4 structures by 0.01 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 5.50 A increased from 4.94 A): 1 out of 3 assignments used, quality = 0.80: H ARG 74 + HG3 ARG 70 OK 80 87 93 100 3.1-6.2 3659/1.8=92, 2610/3.9=83, 2605/3.0=70, 2606/3.0=65...(12) H ARG 74 - HG3 ARG 370 poor 13 87 30 48 4.4-15.8 4.6/2572=41, 3.6/2588=11 H ARG 48 - HG3 ARG 370 far 0 51 0 - 9.0-23.9 Violated in 3 structures by 0.06 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.50 A increased from 5.01 A): 1 out of 3 assignments used, quality = 0.89: H ARG 74 + HD3 ARG 70 OK 89 99 90 100 4.4-6.1 3659/3.0=80, 2606/1.8=76, 2610/5.2=66, 2604/3.0=61...(8) H ARG 74 - HD3 ARG 370 poor 20 99 20 - 5.0-16.9 H ARG 48 - HD3 ARG 370 far 0 63 0 - 9.1-25.5 Violated in 9 structures by 0.13 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A): 1 out of 3 assignments used, quality = 0.77: H ARG 74 + HD2 ARG 70 OK 77 100 78 100 3.3-6.3 3659/3.0=84, 2605/1.8=76, 314/2578=67, 2604/3.0=56...(14) H ARG 74 - HD2 ARG 370 far 10 100 10 - 5.1-16.9 H ARG 48 - HD2 ARG 370 far 0 89 0 - 9.9-24.6 Violated in 4 structures by 0.13 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.54 A increased from 4.27 A): 1 out of 3 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 2.9-4.5 989/2.5=93, 4.9=78, 3.0/1193=78, 2603/1.8=75...(15) H ARG 70 - HG2 ARG 370 far 2 77 3 - 5.1-14.4 H GLU 41 - HG2 ARG 370 far 0 77 0 - 5.8-25.0 Violated in 1 structures by 0.01 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.72: H ARG 74 + HG2 ARG 70 OK 72 78 93 100 2.6-5.6 314/1193=73, 2606/3.0=56, 2604/1.8=55, 2605/3.0=54...(12) H ARG 74 - HG2 ARG 370 far 4 78 5 - 4.3-15.0 Violated in 1 structures by 0.03 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 2.5-2.8 3.0=100 H ARG 70 - HA ARG 370 far 0 100 0 - 6.7-12.0 H GLU 41 - HA ARG 370 far 0 100 0 - 8.3-22.7 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 1.7-3.7 314=100, 290/319=43, 2704/2688=40, 3659/3.9=38...(16) H ARG 74 - HA ARG 370 far 0 100 0 - 6.8-12.8 Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 8 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 67 - HG2 GLN 71 far 2 81 3 - 3.6-6.3 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.3-7.1 QB GLU 67 - HG2 GLN 371 far 0 81 0 - 7.0-16.2 QG GLU 90 - HG2 GLN 371 far 0 100 0 - 8.5-21.1 QB GLU 85 - HG2 GLN 371 far 0 83 0 - 8.7-17.9 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.7-11.1 HG3 MET 83 - HG2 GLN 371 far 0 99 0 - 9.7-20.7 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 13 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.2-3.0 3.0=100 HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 4.6-17.4 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 7.2-14.9 QG GLN 82 - QB GLN 371 far 0 99 0 - 7.4-18.1 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 7.7-12.5 QB GLU 90 - HB3 GLN 364 far 0 74 0 - 8.2-20.3 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 8.8-12.0 HG3 GLN 59 - HB3 GLN 364 far 0 90 0 - 9.3-17.0 HG3 GLN 64 - HB3 GLN 364 far 0 49 0 - 9.5-15.8 QB GLU 90 - QB GLN 71 far 0 87 0 - 9.6-14.6 HG3 GLN 71 - QB GLN 371 far 0 100 0 - 9.8-14.6 QB GLU 90 - QB GLN 371 far 0 87 0 - 10.0-18.5 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 4.2-8.2 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 5.9-8.5 QB PRO 40 - HG3 GLN 371 far 0 76 0 - 7.2-18.3 HA ARG 44 - HG3 GLN 371 far 0 83 0 - 7.3-18.5 HG2 GLN 71 - QG GLN 382 far 0 99 0 - 8.4-19.9 QB PRO 40 - QG GLN 82 far 0 75 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 0 63 0 - 5.2-6.7 QB ALA 63 + HG2 GLN 371 far 0 98 0 - 9.3-17.8 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 9.7-11.6 QG ARG 74 + HG2 GLN 371 far 0 63 0 - 10.0-14.6 Violated in 20 structures by 1.28 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 8 assignments used, quality = 0.00: QG ARG 74 + QG GLN 82 far 2 62 3 - 4.6-11.2 QG ARG 74 + HG3 GLN 71 far 0 63 0 - 5.3-7.6 QB ALA 63 + HG3 GLN 371 far 0 98 0 - 9.3-19.2 QB ALA 63 + HG3 GLN 71 far 0 98 0 - 9.7-12.9 QG ARG 74 + QG GLN 382 far 0 62 0 - 10.0-15.1 Violated in 20 structures by 1.30 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 10 assignments used, quality = 0.00: QG1 VAL 77 + QG GLN 82 far 0 80 0 - 6.8-9.6 QG1 VAL 77 + QG GLN 382 far 0 80 0 - 7.0-12.6 QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 8.4-10.0 QG1 VAL 88 + HG3 GLN 71 far 0 89 0 - 8.5-11.5 QG1 VAL 77 + HG3 GLN 371 far 0 81 0 - 8.6-13.8 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 8.7-11.1 QG1 VAL 88 + QG GLN 382 far 0 88 0 - 9.9-13.9 Violated in 20 structures by 2.57 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 77 + HG2 GLN 371 far 0 68 0 - 8.1-14.1 QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 8.4-10.7 QG1 VAL 77 + HG2 GLN 71 far 0 68 0 - 8.5-10.4 QG1 VAL 88 + HG2 GLN 371 far 0 78 0 - 9.9-13.8 Violated in 20 structures by 1.85 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 75 + QG GLN 82 far 0 99 0 - 6.0-8.3 HA PRO 75 + QG GLN 382 far 0 99 0 - 6.9-16.4 HA PRO 75 + HG3 GLN 371 far 0 99 0 - 7.0-19.9 HA PRO 75 + HG3 GLN 71 far 0 99 0 - 9.3-12.0 Violated in 20 structures by 2.85 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 2.5-3.7 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 6 assignments used, quality = 0.98: H TRP 72 + HG2 GLN 71 OK 98 99 100 99 3.6-4.8 225/271=79, 2626/1.8=77, 5.1=75, 229/7.6=23...(7) HZ2 TRP 72 - HG2 GLN 371 poor 17 96 35 50 4.0-21.0 139/2488=42, 195/7.6=5, 2632/2.5=5, 193/271=4 QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.0-9.8 QE PHE 47 - HG2 GLN 371 far 0 90 0 - 6.6-16.4 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 8.7-11.6 H TRP 72 - HG2 GLN 371 far 0 99 0 - 9.6-15.3 Violated in 3 structures by 0.04 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.8 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.8-8.6 H GLN 82 - HG2 GLN 371 far 0 81 0 - 6.6-20.0 H GLU 85 - HG2 GLN 371 far 0 100 0 - 7.1-18.0 H ALA 42 - HG2 GLN 371 far 0 100 0 - 7.9-23.8 H ALA 43 - HG2 GLN 371 far 0 96 0 - 7.9-21.4 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.4-11.0 H GLN 82 - HG2 GLN 71 far 0 81 0 - 9.8-15.5 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 1.4-2.9 271=97, 272/1.8=73, 275/2.5=72, 225/2622=31...(12) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.6-4.1 3.5=100 HE22 GLN 71 - QG GLN 382 far 0 100 0 - 8.6-22.9 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.74 A increased from 4.46 A): 1 out of 9 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 3.3-5.0 5.1=79, 225/2628=75, 2622/1.8=69, 3.6/1348=42...(8) HZ2 TRP 72 - HG3 GLN 371 far 14 96 15 - 4.5-20.3 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.3-9.3 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 6.6-13.4 QE PHE 47 - HG3 GLN 371 far 0 90 0 - 7.2-15.5 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 8.3-11.7 HZ2 TRP 72 - QG GLN 382 far 0 95 0 - 9.5-17.3 H TRP 72 - HG3 GLN 371 far 0 99 0 - 9.8-14.6 QE PHE 47 - QG GLN 82 far 0 90 0 - 9.9-13.5 Violated in 2 structures by 0.02 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.3-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 60 65 100 93 1.8-3.7 4.4=59, 3.0/305=49, 347/4.3=39, 335/7.1=13...(9) H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.7-7.8 H GLU 85 - QG GLN 82 far 0 100 0 - 4.9-6.6 H ALA 42 - HG3 GLN 371 far 0 100 0 - 6.4-23.0 H GLN 82 - QG GLN 382 far 0 65 0 - 7.1-19.1 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.1-10.3 H ALA 43 - HG3 GLN 371 far 0 87 0 - 7.2-20.5 H GLU 85 - QG GLN 382 far 0 100 0 - 7.6-17.7 H GLN 82 - HG3 GLN 371 far 0 65 0 - 7.9-20.3 HE21 GLN 71 - QG GLN 382 far 0 94 0 - 8.6-21.5 H GLU 85 - HG3 GLN 371 far 0 100 0 - 8.9-18.1 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 5 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 1.8-3.8 272=87, 271/1.8=76, 275/2.5=70, 225/2626=36...(8) H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.9-7.1 H ARG 74 - QG GLN 82 far 0 65 0 - 8.4-10.5 H GLN 71 - QG GLN 382 far 0 91 0 - 9.4-18.5 H GLN 71 - QG GLN 82 far 0 91 0 - 9.9-14.0 Violated in 1 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.2-2.9 3.1=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 6.9-12.7 H TYR 52 - HB3 GLN 364 far 0 67 0 - 7.3-19.9 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.1-12.2 H GLN 71 - QB GLN 371 far 0 98 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.9 2.9=100 H GLN 71 - HA GLN 382 far 0 56 0 - 9.0-20.5 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 11 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 2.6-3.2 3.6=100 HZ2 TRP 72 - HA GLN 371 far 17 99 18 - 3.1-20.6 H GLU 67 - HA GLN 71 far 0 60 0 - 7.8-9.9 QE PHE 47 - HA GLN 371 far 0 97 0 - 7.8-17.0 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 8.2-13.1 H TRP 72 - HA GLN 371 far 0 95 0 - 8.6-15.3 QE PHE 47 - HA GLN 71 far 0 97 0 - 8.8-10.9 H GLU 67 - HA GLN 382 far 0 29 0 - 9.0-20.3 H GLU 67 - HA GLN 82 far 0 29 0 - 9.2-16.5 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 9.6-10.8 QE PHE 47 - HA GLN 82 far 0 55 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 4.02 A increased from 3.57 A): 1 out of 13 assignments used, quality = 0.85: H TRP 72 + QB GLN 71 OK 85 85 100 100 2.6-4.0 3.9=100 QE PHE 47 - HB3 GLN 364 far 16 90 18 - 2.7-16.4 HZ2 TRP 72 - QB GLN 371 poor 6 100 25 24 2.7-19.1 195/6.0=9, 2622/2.5=7, 185/7.3=5, 193/275=3 H GLU 67 - HB3 GLN 64 far 2 63 3 - 4.5-6.8 H GLU 67 - QB GLN 71 far 0 76 0 - 5.5-8.9 QE PHE 47 - QB GLN 371 far 0 100 0 - 5.8-15.3 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 6.0-8.4 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.0-9.6 H TRP 72 - QB GLN 371 far 0 85 0 - 8.0-13.9 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.0-10.4 H GLU 67 - QB GLN 371 far 0 76 0 - 9.2-15.7 HZ2 TRP 72 - HB3 GLN 364 far 0 91 0 - 9.3-24.1 H GLU 67 - HB3 GLN 364 far 0 63 0 - 9.8-14.5 Violated in 1 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 9 assignments used, quality = 0.99: QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 1.7-2.6 1632/3.0=69, 1630/1.8=64, 1652/3.9=48, 1651/3.9=43...(16) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.0-8.9 QG ARG 66 - HB3 TRP 372 far 0 76 0 - 6.0-19.3 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 6.4-9.7 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 6.4-23.5 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 7.2-11.3 QG ARG 74 - HB3 TRP 372 far 0 63 0 - 7.2-17.7 QB ALA 43 - HB3 TRP 372 far 0 100 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.50 A increased from 5.27 A): 2 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + HB3 TRP 72 OK 97 98 100 99 4.9-6.1 2636/1.8=73, 754/2641=68, 236/6.1=37, 209/124=34...(10) HG LEU 73 + HB3 TRP 72 OK 22 100 23 100 5.0-8.1 1936/2641=72, 5.4/993=47, ~2636=42, 1934/4.2=39...(13) QD1 LEU 45 - HB3 TRP 72 far 3 57 5 - 5.7-8.7 HG LEU 73 - HB3 TRP 372 far 0 100 0 - 9.3-13.4 Violated in 2 structures by 0.00 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 11 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 1.8-3.1 2633/1.8=90, 1632/3.0=81, 1652/229=65, 1651/3.9=54...(11) ?HB3 LEU 73 - HB2 TRP 72 lone 6 46 100 13 3.9-5.2 258/5.3=7, 125/122=6 QG ARG 66 - HB2 TRP 372 far 2 63 3 - 5.0-17.8 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 6.1-22.0 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 6.4-9.4 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.2-10.3 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 7.3-10.8 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.6-10.1 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 9.0-15.3 QG ARG 48 - HB2 TRP 372 far 0 100 0 - 9.3-19.0 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + HB2 TRP 72 OK 97 97 100 99 3.9-5.2 2634/1.8=77, 754/2646=67, 209/122=38, 236/6.1=35...(10) HG LEU 73 + HB2 TRP 72 OK 32 99 33 99 4.1-7.4 1936/2646=67, 5.4/2647=45, ~2634=41, 1934/4.2=37...(11) HG LEU 73 - HB2 TRP 372 far 0 99 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 5.50 A increased from 4.86 A): 1 out of 1 assignment used, quality = 0.92: HA CYS 69 + HB3 TRP 72 OK 92 97 95 100 3.6-5.9 2553=94, 2638/1.8=91, 123/124=78, 247/3.9=64...(8) Violated in 10 structures by 0.12 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.90: HA CYS 69 + HB2 TRP 72 OK 90 90 100 99 2.3-4.2 123/122=70, 2637/1.8=67, 247/229=54, 213/212=54...(7) Violated in 0 structures by 0.00 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.6-3.1 3.9=100 HD1 TRP 72 - HB3 TRP 372 far 0 60 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 4.13 A increased from 3.89 A): 1 out of 5 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 3.4-4.0 3.9=100 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 5.8-8.8 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.4-6.5 HZ2 TRP 72 - HB3 TRP 372 far 0 95 0 - 7.4-16.9 H TRP 72 - HB3 TRP 372 far 0 99 0 - 9.0-16.3 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 3.6-4.4 750=92, 2646/1.8=74, 315/3.9=61, 316/3.9=38...(15) H ARG 78 - HB3 TRP 72 far 0 65 0 - 9.1-12.4 H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.6-12.6 Violated in 2 structures by 0.01 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.50 A increased from 5.25 A): 2 out of 4 assignments used, quality = 0.88: H ARG 74 + HB3 TRP 72 OK 78 95 83 100 5.3-6.3 993=94, 2647/1.8=82, 289/2641=79, 291/3.9=71...(11) H GLN 71 + HB3 TRP 72 OK 47 60 80 98 5.3-6.1 225/3.9=67, 7.4=42, 6.9/2637=36, 2928/7.6=34...(11) H GLN 71 - HB3 TRP 372 far 0 60 0 - 6.5-18.7 H ARG 74 - HB3 TRP 372 far 0 95 0 - 8.6-16.4 Violated in 1 structures by 0.00 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.61: H ARG 44 + HB3 TRP 72 OK 61 63 100 98 1.5-4.2 3.6/2633=83, 647/3.9=45, 703=33, 3.8/1812=16...(10) H ARG 48 - HB3 TRP 72 far 0 63 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 3.7-3.9 3.9=100 HD1 TRP 72 - HB2 TRP 372 far 0 60 0 - 8.5-16.8 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 6 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.2-3.1 3.9=100 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 5.4-7.8 HZ2 TRP 72 - HB2 TRP 372 far 0 95 0 - 5.9-16.8 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.2 H TRP 72 - HB2 TRP 372 far 0 99 0 - 9.5-15.0 QE PHE 47 - HB2 TRP 372 far 0 89 0 - 9.7-15.1 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 3 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.6-3.4 4.6=84, 2641/1.8=80, 315/229=70, 316/3.9=40...(14) H ARG 78 - HB2 TRP 72 far 0 65 0 - 8.8-11.8 H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.50 A increased from 5.23 A): 1 out of 3 assignments used, quality = 0.98: H ARG 74 + HB2 TRP 72 OK 98 98 100 100 4.2-5.4 993/1.8=81, 291/229=80, 289/2646=79, 4.6/2636=42...(11) H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.4-9.4 H ARG 74 - HB2 TRP 372 far 0 98 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 13 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 2.2-4.7 4123/2.9=85, 4122/4.3=77, 4128/3.0=76, 2937/4.1=57...(16) HG2 ARG 70 - HA LEU 373 poor 17 63 35 77 3.7-18.1 ~2567=36, ~2572=31, ~2570=19, 1.8/2588=12...(10) HB3 ARG 74 - HA LEU 73 far 5 71 8 - 5.0-6.3 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 5.6-9.4 QB LEU 84 - HA LEU 73 far 0 89 0 - 5.8-8.2 HB3 ARG 74 - HA LEU 373 far 0 71 0 - 5.8-16.7 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.2-8.3 QE MET 83 - HA LEU 373 far 0 100 0 - 6.6-11.9 QB LEU 84 - HA LEU 373 far 0 89 0 - 6.8-13.9 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 7.5-10.2 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 7.9-11.0 HB2 LEU 86 - HA LEU 373 far 0 99 0 - 9.4-18.0 HB3 GLU 41 - HA LEU 373 far 0 76 0 - 9.9-20.2 Violated in 2 structures by 0.02 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.0 753/3.0=91, 1900/2.9=90, 1899=89, 1895/4.1=74...(11) QD2 LEU 87 - HA LEU 73 far 10 65 15 - 4.0-6.9 QD2 LEU 87 - HA LEU 373 far 0 65 0 - 6.5-8.5 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 7.4-10.9 QD2 LEU 68 - HA LEU 373 far 0 100 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.21: ?HB3 LEU 73 + HA LEU 73 OK 21 91 100 23 2.3-3.0 260/8.8=12, 194/1853=12 QD1 LEU 86 - HA LEU 73 far 7 92 8 - 4.1-7.2 QD1 LEU 86 - HA LEU 373 far 0 92 0 - 6.3-13.8 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.3-3.0 3.0=100 HA ARG 74 - HB3 ARG 374 far 5 99 5 - 3.0-12.6 HA ARG 74 - HB3 GLU 341 far 0 91 0 - 5.6-22.8 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 14 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 413 far 2 75 3 - 4.2-16.1 HA ARG 74 - HB2 ARG 374 far 0 100 0 - 4.5-13.1 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 5.2-17.8 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.3-6.1 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 6.4-11.8 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 6.6-16.8 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 7.0-13.2 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 7.3-21.9 HA PRO 98 - HB3 GLU 413 far 0 38 0 - 7.7-26.3 HA ALA 102 - HB3 GLU 413 far 0 75 0 - 7.9-26.3 HA GLN 64 - HB3 GLU 81 far 0 79 0 - 8.2-21.1 HA PHE 50 - HB3 GLU 413 far 0 71 0 - 8.7-24.1 HA GLN 64 - HB2 ARG 74 far 0 96 0 - 10.0-17.8 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 4 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 2.2-4.2 4.2=95, 1265/2.1=92, 3.0/1270=79, 3.0/994=30...(9) HA ARG 74 - QD ARG 374 far 0 99 0 - 5.6-13.3 HA GLN 64 - QD ARG 74 far 0 87 0 - 8.2-15.6 HD2 PRO 112 - QD ARG 74 far 0 100 0 - 9.4-19.1 Violated in 2 structures by 0.01 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.1-2.8 3.4=100 HA ARG 74 - QG ARG 374 far 2 99 3 - 4.0-12.1 HA GLN 64 - HG LEU 345 far 0 46 0 - 8.1-26.3 HA GLN 64 - QG ARG 74 far 0 87 0 - 8.5-14.1 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.3-12.1 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 4 assignments used, quality = 0.51: HA ARG 70 + QG ARG 74 OK 51 57 100 89 1.6-4.2 3.6/286=55, 2610/4.3=31, 2688/4.4=29, 2687/4.4=18...(9) HA MET 83 - QG ARG 74 far 2 90 3 - 3.7-9.9 HA ARG 70 - QG ARG 374 far 0 57 0 - 7.1-12.1 HA MET 83 - QG ARG 374 far 0 90 0 - 8.9-15.9 Violated in 0 structures by 0.00 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 2 out of 8 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 27 85 38 85 2.3-4.8 3.8/1265=34, 4.4=31, ~2684=24, 2704/4.3=19...(12) HD3 PRO 75 - QG ARG 374 far 2 85 3 - 3.6-12.6 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 3.7-7.7 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 6.0-21.0 QD ARG 74 - QG ARG 374 far 0 100 0 - 6.3-13.4 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 9.1-12.4 QD ARG 74 - HG LEU 45 far 0 60 0 - 9.2-17.3 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 7 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 far 9 57 15 - 4.7-8.5 HB VAL 88 + QG ARG 74 far 0 100 0 - 6.5-12.8 HG2 GLU 41 + QG ARG 374 far 0 99 0 - 6.6-24.2 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 7.2-9.9 HG2 GLU 41 + QG ARG 74 far 0 99 0 - 8.4-13.9 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 9.2-15.0 HB2 LEU 87 + HG LEU 45 far 0 60 0 - 9.6-14.2 Violated in 20 structures by 1.47 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + QD ARG 74 far 0 95 0 - 6.8-10.8 HB VAL 88 + QD ARG 74 far 0 98 0 - 7.0-13.8 HG2 GLU 41 + QD ARG 374 far 0 100 0 - 8.0-23.6 HG2 GLU 41 + QD ARG 74 far 0 100 0 - 8.5-14.8 Violated in 20 structures by 3.52 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 9 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 2 78 3 - 3.4-8.4 QG ARG 66 - QD ARG 74 far 0 100 0 - 3.9-11.5 QG ARG 74 - QD ARG 374 far 0 100 0 - 6.3-13.4 QG ARG 66 - QD ARG 374 far 0 100 0 - 7.1-16.5 QB ALA 43 - QD ARG 374 far 0 78 0 - 8.9-15.1 HG LEU 45 - QD ARG 74 far 0 63 0 - 9.2-17.3 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 1 out of 17 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 84 - QG ARG 74 far 13 89 15 - 1.6-8.8 QE MET 83 - QG ARG 74 poor 13 63 20 - 2.4-5.1 QB ARG 48 - HG LEU 45 far 0 44 0 - 3.8-6.2 HB3 GLU 41 - QG ARG 374 far 0 99 0 - 4.1-22.4 HB3 ARG 74 - QG ARG 374 far 0 100 0 - 4.3-12.7 QE MET 83 - QG ARG 374 far 0 63 0 - 5.0-11.3 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 5.3-8.6 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.0-10.7 HG LEU 86 - QG ARG 74 far 0 100 0 - 7.1-11.5 HG LEU 84 - QG ARG 374 far 0 89 0 - 7.3-13.4 HG LEU 87 - QG ARG 374 far 0 99 0 - 7.3-14.0 HG LEU 86 - QG ARG 374 far 0 100 0 - 7.5-18.2 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 7.9-14.0 HG3 PRO 112 - QG ARG 74 far 0 83 0 - 8.3-17.3 HG LEU 86 - HG LEU 45 far 0 59 0 - 8.8-18.3 QB ARG 48 - QG ARG 374 far 0 85 0 - 9.8-18.8 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 8 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 19 60 33 - 3.2-6.8 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 4.4-14.0 HB2 ARG 74 - QG ARG 374 far 0 100 0 - 5.0-13.7 QB ARG 46 - HG LEU 345 far 0 60 0 - 7.4-23.4 QB ARG 46 - QG ARG 74 far 0 100 0 - 8.1-12.1 HB2 LEU 65 - QG ARG 74 far 0 73 0 - 8.8-14.0 HB3 PRO 112 - QG ARG 74 far 0 93 0 - 9.8-17.6 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.3 3.2=100 HD3 PRO 75 + HB3 ARG 74 OK 34 73 50 93 0.7-4.7 1.8/2684=53, 4.8=47, 2704/3.9=30, 311/1012=20...(11) HD2 ARG 70 - HB3 ARG 74 poor 14 68 20 - 1.9-7.3 HD2 ARG 70 - HB3 GLU 341 far 6 58 10 - 3.7-27.2 HD3 PRO 75 - HB3 ARG 374 far 4 73 5 - 3.8-12.3 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 4.4-6.5 QD ARG 74 - HB3 ARG 374 far 0 99 0 - 5.2-14.4 HD2 ARG 70 - HB3 ARG 374 far 0 68 0 - 5.3-16.3 QD ARG 74 - HB3 GLU 341 far 0 91 0 - 5.6-22.3 HD3 PRO 75 - HB3 GLU 341 far 0 63 0 - 6.9-24.7 HD2 ARG 44 - HB3 ARG 374 far 0 85 0 - 7.0-22.5 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 7.5-14.9 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 2 out of 15 assignments used, quality = 0.97: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-3.1 3.2=100 HD3 PRO 75 + HB2 ARG 74 OK 23 60 40 95 1.5-5.1 4.8=54, ~2684=52, 5.9/1270=28, 2704/3.9=27...(11) HD2 ARG 70 - HB2 ARG 74 poor 7 81 25 35 2.1-8.2 2606/3.9=24, 2592/4.8=11, 1922/6.9=2, ~2585=1 QD ARG 74 - HB3 GLU 81 far 2 79 3 - 4.3-14.9 HD2 ARG 70 - HB3 GLU 81 far 2 63 3 - 3.8-16.1 HA LEU 73 - HB2 ARG 74 far 2 63 3 - 4.5-5.7 HD3 PRO 75 - HB2 ARG 374 far 0 60 0 - 5.1-13.7 HD2 ARG 70 - HB2 ARG 374 far 0 81 0 - 6.0-17.7 QD ARG 74 - HB2 ARG 374 far 0 96 0 - 6.1-14.5 HD3 PRO 97 - HB3 GLU 413 far 0 38 0 - 6.6-20.6 HA LEU 73 - HB2 ARG 374 far 0 63 0 - 7.4-16.3 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 8.0-11.7 HD2 ARG 44 - HB2 ARG 374 far 0 73 0 - 8.4-21.6 HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 8.9-20.0 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 18 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 81 far 2 85 3 - 3.0-14.4 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 4.4-15.8 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 4.4-14.0 QG ARG 74 - HB2 ARG 374 far 0 100 0 - 5.0-13.7 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 5.7-13.2 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 5.8-13.0 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.0-8.5 QG ARG 66 - HB2 ARG 374 far 0 100 0 - 6.4-17.1 HG12 ILE 100 - HB3 GLU 413 far 0 70 0 - 6.4-19.9 QB ALA 43 - HB3 GLU 381 far 0 61 0 - 7.3-20.4 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 7.7-15.1 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 8.5-14.0 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 8.8-13.7 QB ALA 43 - HB3 GLU 81 far 0 61 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 16 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 QG ARG 74 - HB3 GLU 341 far 0 93 0 - 4.1-22.4 QG ARG 74 - HB3 ARG 374 far 0 100 0 - 4.3-12.7 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 5.3-8.6 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 5.8-8.8 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.1-6.5 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 6.3-12.8 QB ALA 43 - HB3 GLU 341 far 0 68 0 - 6.4-19.2 QG ARG 66 - HB3 ARG 374 far 0 100 0 - 7.6-16.1 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 7.9-14.0 QG ARG 66 - HB3 GLU 341 far 0 92 0 - 8.6-23.7 QB ALA 43 - HB3 ARG 374 far 0 78 0 - 9.0-16.6 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 7 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 74 - HB3 ARG 374 far 0 100 0 - 3.7-13.8 HB3 GLU 81 - HB3 ARG 74 far 0 89 0 - 6.3-14.7 HB2 ARG 74 - HB3 GLU 341 far 0 93 0 - 7.0-23.9 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.8-10.4 QB ARG 46 - HB3 GLU 341 far 0 93 0 - 8.6-22.9 HB2 ARG 74 - HB3 GLU 41 far 0 93 0 - 9.9-14.0 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 HG LEU 84 - HB2 ARG 74 poor 20 89 23 - 2.2-9.0 QE MET 83 - HB2 ARG 74 far 6 63 10 - 3.2-4.9 HB3 ARG 74 - HB2 ARG 374 far 0 100 0 - 3.7-13.8 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.1-8.7 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.4-6.9 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 5.9-13.7 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 5.9-20.4 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 5.9-13.0 QE MET 83 - HB3 GLU 81 far 0 48 0 - 5.9-8.6 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 6.3-14.7 QE MET 83 - HB2 ARG 374 far 0 63 0 - 6.8-11.6 HB3 GLU 41 - HB2 ARG 374 far 0 99 0 - 7.0-23.9 QE MET 83 - HB3 GLU 381 far 0 48 0 - 7.0-14.7 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 7.1-12.4 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 7.8-11.5 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 8.1-12.0 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 8.1-14.8 HG LEU 87 - HB3 GLU 381 far 0 84 0 - 8.5-16.5 HB ILE 100 - HB3 GLU 413 far 0 67 0 - 8.8-20.3 HB3 GLU 53 - HB3 GLU 413 far 0 69 0 - 9.0-23.6 HG LEU 86 - HB2 ARG 374 far 0 100 0 - 9.2-19.3 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 9.3-12.5 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 9.5-13.7 HB3 GLU 41 - HB2 ARG 74 far 0 99 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD ARG 74 far 0 73 0 - 7.0-12.1 H ARG 46 + QD ARG 74 far 0 100 0 - 8.6-14.3 Violated in 20 structures by 4.28 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.50 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.86: H LEU 73 + QD ARG 74 OK 86 89 98 100 3.2-6.0 289/5.1=63, 5.9/2653=54, 6.7/1270=49, 2707/5.9=41...(12) H ARG 78 - QD ARG 74 poor 18 87 33 62 3.6-7.1 301/5.9=38, 296/8.4=23, 1025/1641=10, 8.6/2701=7 H ARG 78 - QD ARG 374 far 0 87 0 - 7.3-14.4 H LEU 73 - QD ARG 374 far 0 89 0 - 8.4-14.6 Violated in 2 structures by 0.04 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 - HA ARG 74 poor 11 98 38 31 3.1-7.8 1082/6.2=18, 1081/6.2=16 H LEU 84 - HA ARG 374 far 0 98 0 - 8.3-11.8 Violated in 19 structures by 2.96 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.35 A increased from 4.76 A): 1 out of 8 assignments used, quality = 0.92: H TRP 72 + HA ARG 74 OK 92 93 100 98 4.4-5.4 291/3.0=83, 315/5.9=41, 1341/6.2=36, 1853/5.4=25...(9) HZ2 TRP 72 - HA ARG 374 lone 5 100 35 15 3.6-17.5 1926/6.2=8, 198/6.2=6, ~258=1 H TRP 72 - HA ARG 374 far 2 93 3 - 5.9-14.5 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 8.3-9.8 H GLU 67 - HA ARG 74 far 0 63 0 - 8.7-11.4 QE PHE 47 - HA ARG 74 far 0 98 0 - 8.7-11.0 QE PHE 47 - HA ARG 374 far 0 98 0 - 8.9-14.9 H GLU 67 - HA ARG 374 far 0 63 0 - 10.0-16.2 Violated in 1 structures by 0.01 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: H ARG 78 + HB3 ARG 74 far 0 97 0 - 4.5-6.2 H LEU 84 + HB3 ARG 74 far 0 97 0 - 4.7-9.7 H ARG 78 + HB3 ARG 374 far 0 97 0 - 6.1-13.9 H LEU 84 + HB3 ARG 374 far 0 97 0 - 9.8-13.7 Violated in 20 structures by 1.35 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: H LEU 84 - QG ARG 74 poor 12 83 30 46 2.2-8.8 2670/1265=22, 1082/6.4=18, 1081/6.4=16 H ARG 78 - QG ARG 74 far 2 100 3 - 4.7-6.7 H CYS 49 - HG LEU 45 far 0 60 0 - 5.2-7.3 H ARG 78 - QG ARG 374 far 0 100 0 - 5.8-13.1 H LEU 84 - QG ARG 374 far 0 83 0 - 8.6-12.9 Violated in 19 structures by 1.29 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 3 out of 7 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 QD ARG 74 + HD2 PRO 75 OK 41 97 45 95 1.7-5.7 3.2/2684=46, 2653/3.8=35, 1270/4.8=33, 5.1/2706=24...(16) HD3 ARG 70 + HD2 PRO 75 OK 32 83 43 90 1.9-6.2 3.0/2682=35, ~2678=24, 5.2/2687=22, 2605/2706=17...(13) HD3 PRO 75 - HD2 PRO 375 far 5 99 5 - 3.3-12.3 QD ARG 74 - HD2 PRO 375 far 0 97 0 - 4.3-14.9 HD3 ARG 70 - HD2 PRO 375 far 0 83 0 - 4.4-13.9 HD2 ARG 44 - HD2 PRO 375 far 0 100 0 - 5.5-23.7 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.51: HB3 ARG 78 + HA PRO 75 OK 51 96 58 93 3.4-6.1 1645/1643=73, 4.1/2714=54, 1019/6.4=29, 1729/2694=19 HG3 ARG 70 - HA PRO 375 far 2 96 3 - 4.4-15.9 HB3 ARG 78 - HA PRO 375 far 0 96 0 - 5.5-16.0 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 5.5-8.6 Violated in 8 structures by 0.39 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 4.66 A increased from 3.73 A): 2 out of 9 assignments used, quality = 0.88: HB3 ARG 74 + HD3 PRO 75 OK 76 76 100 100 0.7-4.7 2684/1.8=95, 4.8=93, 3.9/2704=62, 6.7/2703=25...(13) HG LEU 84 + HD3 PRO 75 OK 52 100 53 99 3.0-6.1 2.1/2680=78, ~3006=69, ~2697=49, ~2683=46...(6) HG LEU 86 - HD3 PRO 375 far 9 92 10 - 4.3-20.4 HG LEU 87 - HD3 PRO 375 far 5 96 5 - 4.8-15.3 HB3 ARG 74 - HD3 PRO 375 far 4 76 5 - 3.8-12.3 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 5.7-11.5 HB3 GLU 41 - HD3 PRO 375 far 0 71 0 - 6.9-24.7 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 8.1-11.2 HG LEU 84 - HD3 PRO 375 far 0 100 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.83 A increased from 4.30 A): 1 out of 9 assignments used, quality = 1.00: HG3 ARG 70 + HD3 PRO 75 OK 100 100 100 100 2.8-5.1 2682/1.8=81, 3.9/2688=66, 1.8/2585=44, 2604/2704=38...(17) ?HB3 LEU 73 - HD3 PRO 375 poor 17 58 30 - 4.4-16.1 ?HB3 LEU 73 - HD3 PRO 75 far 9 58 15 - 4.6-6.8 HG3 ARG 70 - HD3 PRO 375 far 5 100 5 - 1.7-13.2 HB3 ARG 78 - HD3 PRO 375 far 0 100 0 - 6.0-16.1 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.3-8.6 HB2 ARG 44 - HD3 PRO 375 far 0 60 0 - 6.4-20.8 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.0-12.4 HB2 ARG 44 - HD3 PRO 75 far 0 60 0 - 9.5-12.6 Violated in 2 structures by 0.03 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.23: HB2 LEU 73 + HD3 PRO 75 OK 23 95 25 97 4.3-7.2 1.8/2681=67, 4.6/2704=56, 4.0/2703=46, 7.6=25...(8) ?HB3 LEU 73 - HD3 PRO 75 far 14 91 15 - 4.6-6.8 HB2 LEU 73 - HD3 PRO 375 lone 6 95 33 19 3.0-16.3 ~2683=9, 1.8/2681=6, 1905/1188=2, 1902/2585=2 Violated in 18 structures by 0.97 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 4.20 A increased from 3.96 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 75 OK 100 100 100 100 1.7-4.5 3006/1.8=90, 4315=77, 2697/2.9=65, 3007/3.6=57...(18) QD1 LEU 87 - HD3 PRO 375 poor 7 100 25 29 4.0-11.9 4270/7.8=15, 4271/7.8=15 ?HB3 LEU 73 - HD3 PRO 375 far 7 95 8 - 4.4-16.1 QD1 LEU 87 - HD3 PRO 75 far 2 100 3 - 4.7-7.9 ?HB3 LEU 73 - HD3 PRO 75 far 2 95 3 - 4.6-6.8 QD1 LEU 84 - HD3 PRO 375 far 0 100 0 - 5.3-9.8 QD2 LEU 45 - HD3 PRO 375 far 0 92 0 - 9.8-23.5 Violated in 1 structures by 0.01 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.32: ?HB3 LEU 73 + HD3 PRO 75 OK 32 100 33 98 4.6-6.8 999/2704=86, 753/2703=38, 1904/2688=26, 1911/2679=24...(10) ?HB3 LEU 73 - HD3 PRO 375 lone 3 100 33 9 4.4-16.1 1911/2679=6 QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 9.0-11.5 Violated in 18 structures by 0.72 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.78 A increased from 4.25 A): 1 out of 8 assignments used, quality = 0.97: HG3 ARG 70 + HD2 PRO 75 OK 97 100 98 100 2.3-5.0 2678/1.8=78, 2594=62, 3.9/2687=57, 2604/2706=35...(15) ?HB3 LEU 73 - HD2 PRO 375 poor 19 58 33 - 3.5-17.2 HG3 ARG 70 - HD2 PRO 375 far 5 100 5 - 3.4-13.0 HB3 ARG 78 - HD2 PRO 375 far 2 100 3 - 4.9-16.7 HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 6.6-8.5 HB2 ARG 44 - HD2 PRO 375 far 0 60 0 - 6.7-21.8 HB3 LEU 68 - HD2 PRO 75 far 0 90 0 - 9.6-13.4 Violated in 2 structures by 0.01 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.67 A increased from 4.15 A): 1 out of 7 assignments used, quality = 0.91: QD1 LEU 84 + HD2 PRO 75 OK 91 93 98 100 3.2-4.7 3006=93, 2680/1.8=79, 2697/2.9=77, 3007/3.6=64...(17) ?HB3 LEU 73 - HD2 PRO 375 poor 16 96 28 60 3.5-17.2 2567/2590=34, 2572/2594=27, 2570/2592=18 QD1 LEU 87 - HD2 PRO 375 far 12 93 13 - 4.8-12.4 QD1 LEU 84 - HD2 PRO 375 far 0 93 0 - 5.4-10.5 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 6.2-8.9 QD2 LEU 45 - HD2 PRO 375 far 0 73 0 - 9.4-24.4 Violated in 1 structures by 0.00 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.68: HB3 ARG 74 + HD2 PRO 75 OK 68 76 100 90 1.0-3.7 4.8=52, 3.9/2706=40, 2677/1.8=31, 1012/310=15...(10) HB3 ARG 74 - HD2 PRO 375 far 4 76 5 - 2.0-13.9 HG LEU 84 - HD2 PRO 75 far 0 100 0 - 4.6-7.5 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 5.5-16.0 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 5.6-21.1 HB3 GLU 41 - HD2 PRO 375 far 0 71 0 - 5.8-25.9 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 7.4-12.3 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 8.2-12.5 HG LEU 86 - HD2 PRO 75 far 0 92 0 - 9.8-12.8 Violated in 2 structures by 0.02 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 9 assignments used, quality = 1.00: 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 58 89 68 97 2.1-5.6 2.5/2687=40, 2.5/2682=39, ~2688=33, ~2678=28...(15) QB GLU 76 + HD2 PRO 75 OK 39 100 43 91 3.8-5.8 3.1/310=39, ~311=27, 4.0/304=24, ~2719=22...(13) QB ARG 70 - HD2 PRO 375 far 2 89 3 - 3.8-11.9 QG PRO 75 - HD2 PRO 375 far 0 98 0 - 4.4-10.5 QB GLU 76 - HD2 PRO 375 far 0 100 0 - 4.9-9.9 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 5.7-11.9 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 6.6-10.6 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 8.0-17.1 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 7 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HG3 PRO 40 - HD2 PRO 375 far 0 87 0 - 5.3-23.2 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 5.7-11.2 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 7.7-11.1 QB GLU 67 - HD2 PRO 375 far 0 60 0 - 9.0-14.8 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 9.3-12.3 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.71 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.95: HA ARG 70 + HD2 PRO 75 OK 95 100 95 100 2.7-5.3 2688/1.8=90, 2996/3006=70, 314/2706=60, 3.9/2682=54...(14) HA ARG 70 - HD2 PRO 375 far 5 100 5 - 4.2-14.3 Violated in 3 structures by 0.07 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.96: HA ARG 70 + HD3 PRO 75 OK 96 99 98 100 2.1-4.2 2687/1.8=60, 1188=54, 314/2704=49, 2996/4315=49...(15) HA ARG 70 - HD3 PRO 375 far 5 99 5 - 3.7-13.1 Violated in 1 structures by 0.04 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 poor 16 76 35 61 2.6-7.3 5.4/2688=22, 6.4/2703=13, 6.8/2678=12, 313/2704=12...(8) HD2 PRO 75 - HD3 PRO 375 far 5 100 5 - 3.3-12.3 HA GLN 71 - HD3 PRO 375 far 2 76 3 - 3.6-15.1 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.1-9.4 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 8.1-17.0 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.38: HB2 LYS 80 + HA PRO 75 OK 38 100 45 84 2.8-5.2 2696/2.2=74, 2860/3007=23, ~2879=20 HB2 LYS 80 - HA PRO 375 far 0 100 0 - 7.8-13.6 QB ARG 66 - HA PRO 75 far 0 99 0 - 8.7-12.0 QB ARG 66 - HA PRO 375 far 0 99 0 - 9.9-14.1 Violated in 16 structures by 0.64 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 9 assignments used, quality = 0.00: HG LEU 84 + HA PRO 75 far 7 95 8 - 3.9-8.3 HB3 ARG 74 + HA PRO 75 far 5 99 5 - 3.8-5.5 HB3 ARG 74 + HA PRO 375 far 0 99 0 - 5.2-13.5 HG LEU 86 + HA PRO 375 far 0 100 0 - 6.0-21.3 HG LEU 87 + HA PRO 75 far 0 100 0 - 7.0-13.8 HG LEU 86 + HA PRO 75 far 0 100 0 - 7.6-12.4 HG LEU 87 + HA PRO 375 far 0 100 0 - 7.6-16.7 HG LEU 84 + HA PRO 375 far 0 95 0 - 9.7-12.3 HB3 GLU 41 + HA PRO 375 far 0 97 0 - 9.8-25.3 Violated in 20 structures by 0.91 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 4.45 A increased from 3.96 A): 2 out of 8 assignments used, quality = 0.97: QG2 VAL 77 + HA PRO 75 OK 93 95 100 99 3.6-4.7 1738/2714=58, 1741/3.5=38, 1729/2676=34, 1730/1643=32...(13) QG1 VAL 77 + HA PRO 75 OK 49 100 53 94 4.3-6.4 2764/2714=53, 2770/3.5=34, 6.6/2676=27, 2763/6.4=27...(11) QG1 VAL 77 - HA PRO 375 poor 18 100 40 45 3.3-10.8 4196/8.8=14, 2770/3.5=14, 3146/5.4=7, ~1731=5...(8) QG2 VAL 77 - HA PRO 375 far 14 95 15 - 4.2-12.5 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 5.1-15.7 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.0-9.8 Violated in 1 structures by 0.01 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 5.50 A increased from 4.48 A): 1 out of 6 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 2.5-6.0 2697/2.2=98, 3007=97, 1636/1643=91, 3006/3.6=88...(13) QD1 LEU 87 - HA PRO 75 far 2 98 3 - 5.7-9.7 ?HB3 LEU 73 - HA PRO 375 far 2 96 3 - 6.1-17.0 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 6.2-13.9 QD1 LEU 84 - HA PRO 375 far 0 98 0 - 7.1-10.8 Violated in 2 structures by 0.04 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.50: HB2 LYS 80 + QB PRO 75 OK 50 100 65 77 1.6-4.9 2692/2.2=52, 3.3/2879=22, 2864/2873=17, 2860/2697=17 QB ARG 66 - QB PRO 75 far 0 99 0 - 6.5-10.6 QB ARG 66 - QB PRO 375 far 0 99 0 - 7.9-12.6 HB2 LYS 80 - QB PRO 375 far 0 100 0 - 8.9-12.6 Violated in 5 structures by 0.37 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.56: QD1 LEU 84 + QB PRO 75 OK 56 98 58 99 1.6-5.9 3007/2.2=71, 3006/2.9=68, 4315/2.9=59, 2860/2696=39...(11) QD1 LEU 87 - QB PRO 375 far 12 98 13 - 4.0-13.0 ?HB3 LEU 73 - QB PRO 375 far 5 96 5 - 4.0-16.4 QD1 LEU 84 - QB PRO 375 far 2 98 3 - 4.6-10.7 QD1 LEU 87 - QB PRO 75 far 0 98 0 - 4.7-9.4 QD1 LEU 65 - QB PRO 375 far 0 100 0 - 9.6-16.8 QD1 LEU 65 - QB PRO 75 far 0 100 0 - 9.9-14.4 Violated in 4 structures by 0.36 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 PRO 75 - QG PRO 375 far 0 100 0 - 6.6-12.2 HA ARG 123 - HG LEU 393 far 0 71 0 - 8.9-22.5 HA GLN 107 - HG LEU 93 far 0 73 0 - 9.1-12.1 HA GLN 107 - HG LEU 393 far 0 73 0 - 9.8-28.8 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 1 out of 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 far 10 58 18 - 3.5-7.9 HA GLN 71 - QG PRO 75 poor 8 76 35 32 1.5-8.1 2689/2.2=11, 313/6.1=9, ~273=6, 6.8/2580=5...(6) HA PRO 112 - HG LEU 93 far 7 73 10 - 3.5-8.3 HD2 PRO 75 - QG PRO 375 far 5 100 5 - 4.4-10.5 HA GLN 71 - QG PRO 375 far 4 76 5 - 2.1-15.0 HA PRO 112 - HG LEU 393 far 2 73 3 - 4.1-18.3 HB3 SER 79 - QG PRO 375 far 0 100 0 - 5.0-16.7 HB3 SER 111 - HG LEU 93 far 0 95 0 - 5.4-12.1 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.5-7.7 HB3 SER 111 - HG LEU 393 far 0 95 0 - 5.9-23.5 QA GLY 121 - HG LEU 393 far 0 66 0 - 6.6-21.4 HB3 SER 79 - QG PRO 75 far 0 100 0 - 7.1-8.9 HA PHE 92 - HG LEU 393 far 0 94 0 - 8.3-17.6 HA ILE 100 - HG LEU 393 far 0 94 0 - 8.6-23.4 HA ILE 100 - HG LEU 93 far 0 94 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 2 out of 7 assignments used, quality = 0.98: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-3.5 2.9=100 QD ARG 74 + QB PRO 75 OK 36 99 38 97 2.8-7.3 1270/6.0=43, 2653/5.6=43, ~2684=39, 7.4=27...(13) HD3 ARG 70 - QB PRO 75 poor 18 71 25 - 3.1-8.4 QD ARG 74 - QB PRO 375 far 5 99 5 - 5.0-13.7 HD3 ARG 70 - QB PRO 375 far 2 71 3 - 2.8-13.8 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 6.2-12.0 HD2 ARG 44 - QB PRO 375 far 0 99 0 - 7.9-22.8 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 3 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 37 83 48 95 2.0-6.7 ~2682=34, ~2678=33, 2590/2.2=22, ~2594=21...(14) QD ARG 74 + QG PRO 75 OK 30 97 33 95 2.3-6.8 ~2684=37, 2653/5.2=36, 1270/5.9=33, 7.0=23...(14) HD3 PRO 75 - QG PRO 375 far 5 99 5 - 4.8-11.5 QD ARG 74 - QG PRO 375 far 5 97 5 - 3.5-13.0 HD3 ARG 70 - QG PRO 375 far 4 83 5 - 3.0-12.6 HD2 ARG 44 - QG PRO 375 far 0 100 0 - 5.9-22.1 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.50 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.87: H LEU 73 + HD3 PRO 75 OK 87 100 88 100 3.0-6.2 2707/1.8=94, 290/2704=85, 319/2688=65, 4.0/2681=60...(17) H LEU 73 - HD3 PRO 375 far 7 100 8 - 5.0-16.1 Violated in 12 structures by 0.22 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 1.7-4.2 2706/1.8=69, 4.8=62, 314/2688=49, 290/2703=35...(22) H ARG 74 - HD3 PRO 375 far 5 100 5 - 3.6-13.9 Violated in 2 structures by 0.01 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 2.6-4.1 310/1.8=89, 5.6=87, 2719/2.2=86, 305/2704=54...(14) H GLU 76 - HD3 PRO 375 far 2 97 3 - 5.7-11.6 Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.1-4.6 2704/1.8=83, 4.8=75, 3.9/2684=59, 290/2707=50...(20) H ARG 74 - HD2 PRO 375 far 5 100 5 - 3.0-15.2 Violated in 3 structures by 0.02 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.22: H LEU 73 + HD2 PRO 75 OK 22 100 23 100 4.5-6.9 290/2706=66, 2703/1.8=62, 319/2687=49, 6.7/2684=33...(13) H LEU 73 - HD2 PRO 375 far 5 100 5 - 5.1-17.3 Violated in 19 structures by 1.43 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.80: H ARG 78 + HA PRO 75 OK 80 83 100 96 2.9-3.8 4.1/2676=44, 306/3.5=43, 1647/1643=31, 301/3.6=29...(11) H LEU 84 - HA PRO 75 far 17 100 18 - 3.7-8.4 H ARG 78 - HA PRO 375 far 0 83 0 - 7.2-13.5 H LEU 84 - HA PRO 375 far 0 100 0 - 8.7-14.8 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 3.2-3.6 3.5=100 H GLU 76 - HA PRO 375 far 0 97 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 5 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 2.3-4.8 766/2.1=82, 3294/2.1=82, 765/3.0=82, 2.9/389=78...(16) H LEU 62 - HG LEU 393 far 0 85 0 - 6.4-17.2 H LEU 62 - HG LEU 93 far 0 85 0 - 6.7-12.5 H LEU 93 - HG LEU 393 far 0 97 0 - 8.4-20.7 H LEU 45 - QG PRO 375 far 0 71 0 - 9.2-22.8 Violated in 2 structures by 0.01 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 1.9-2.7 4.8=100 H GLU 76 - QG PRO 375 far 0 100 0 - 5.8-9.7 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 12 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 94 95 100 99 1.9-2.4 3.2=70, 1611/1.8=52, 1617/3.9=27, 4.0/233=25...(22) QQG VAL 104 - HG13 ILE 100 far 5 92 5 - 2.7-5.7 QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 3.6-8.5 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 4.1-6.7 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 5.1-14.9 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 6.1-9.6 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 6.8-12.1 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 7.0-11.1 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 7.8-11.1 QD1 LEU 122 - HG13 ILE 400 far 0 87 0 - 8.4-13.1 QD2 LEU 122 - HG13 ILE 400 far 0 85 0 - 8.4-14.7 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 6 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 4.3-7.6 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 5.8-9.6 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 8.0-13.2 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 8.4-11.5 HB3 LEU 122 - QD1 ILE 400 far 0 99 0 - 9.2-12.5 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 2 assignments used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 HG13 ILE 100 - QD1 ILE 400 far 0 99 0 - 6.1-9.6 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 7.4-9.7 QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 7.5-10.9 QD2 LEU 89 + QD1 ILE 400 far 0 71 0 - 8.3-12.5 QD1 LEU 65 + QD1 ILE 400 far 0 98 0 - 8.9-11.5 Violated in 20 structures by 4.69 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 2 out of 12 assignments used, quality = 0.41: HG3 GLN 101 + QD1 ILE 100 OK 25 96 30 86 2.0-6.3 ~3476=22, 4.9/3489=21, ~3474=16, 4090/2.1=12...(17) HB2 GLN 101 + QD1 ILE 100 OK 21 99 23 96 2.3-4.7 3476/2.1=55, 3474/2.1=35, 4.0/3489=26, 3532/3488=16...(19) HB3 PRO 58 - QD1 ILE 100 far 15 97 15 - 2.5-6.4 HB2 GLN 101 - QD1 ILE 400 far 7 99 8 - 2.5-11.9 QB GLU 99 - QD1 ILE 100 far 6 85 8 - 3.6-6.0 HG3 GLN 101 - QD1 ILE 400 lone 1 96 23 4 2.9-13.1 3.5/1200=2 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 4.2-8.5 QB GLN 105 - QD1 ILE 400 far 0 57 0 - 5.3-15.2 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 5.5-8.9 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 5.7-11.0 QB GLU 99 - QD1 ILE 400 far 0 85 0 - 5.9-11.2 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 7.5-12.8 Violated in 16 structures by 0.85 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.61 A increased from 3.39 A): 2 out of 11 assignments used, quality = 0.99: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.2-3.6 2.3/2728=70, 2.3/2731=56, 3386/2.1=51, 3411/3472=29...(28) HB VAL 119 + QD1 ILE 100 OK 46 73 98 64 1.3-4.2 3.0/2730=37, ~3953=32, ~3945=10, 231/3485=3...(6) QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.1-10.4 HG2 PRO 97 - QD1 ILE 400 far 0 97 0 - 5.4-10.0 HB VAL 119 - QD1 ILE 400 far 0 73 0 - 5.5-9.5 HG3 GLU 114 - QD1 ILE 400 far 0 73 0 - 6.6-13.6 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.1-9.4 QB GLN 107 - QD1 ILE 400 far 0 100 0 - 7.6-13.3 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 8.5-12.5 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 8.6-14.9 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.50 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.1-5.6 3.0/2728=98, 3395/2.1=89, 3.0/2731=83, 246/3488=72...(27) HB2 PRO 97 - QD1 ILE 400 far 15 97 15 - 4.6-11.6 HB3 PHE 50 - QD1 ILE 100 far 0 78 0 - 9.7-13.6 Violated in 3 structures by 0.02 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.3-2.7 1.8/2731=55, 1614/3.0=40, 2.3/2726=39, 3327/3472=38...(26) QD ARG 103 - QD1 ILE 100 far 2 99 3 - 2.4-8.2 HD3 PRO 97 - QD1 ILE 400 far 0 100 0 - 5.1-9.1 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.4-10.1 QD ARG 103 - QD1 ILE 400 far 0 99 0 - 7.7-13.7 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 8.9-14.5 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 4.30 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.95: QD ARG 123 + QD1 ILE 100 OK 95 100 100 95 2.0-4.6 4026=64, 4040/3485=36, 4.4/3484=35, ~4039=27...(12) QD ARG 123 - QD1 ILE 400 far 5 100 5 - 4.5-10.2 Violated in 2 structures by 0.03 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.78: HA VAL 119 + QD1 ILE 100 OK 78 92 98 87 1.9-5.1 3948/3472=46, ~3953=44, 3945/2.1=27, 3.0/2726=27...(7) HA VAL 119 - QD1 ILE 400 far 0 92 0 - 6.8-10.2 Violated in 3 structures by 0.08 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 1 out of 17 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.6-3.8 1.8/2728=80, 2.3/2726=45, 3413/3472=43, 3412=41...(26) HA GLU 54 - QD1 ILE 100 poor 18 92 20 - 3.6-6.0 HD3 PRO 58 - QD1 ILE 100 poor 10 100 23 44 3.2-7.2 2160/3485=17, 2161/3486=14, 2160/4114=9, 4181/3472=8...(6) HD3 PRO 98 - QD1 ILE 100 far 8 85 10 - 3.7-7.2 HA3 GLY 94 - QD1 ILE 400 far 6 63 10 - 3.5-14.3 HD3 PRO 58 - QD1 ILE 400 lone 5 100 35 16 3.1-10.1 2161/249=7, 2160/237=5, 1108/3374=2, 2163/851=1 HD3 PRO 98 - QD1 ILE 400 far 2 85 3 - 3.4-13.1 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 4.7-11.0 HD2 PRO 97 - QD1 ILE 400 far 0 100 0 - 4.9-9.1 HA GLU 113 - QD1 ILE 400 far 0 87 0 - 5.1-13.3 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 5.2-7.5 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 6.8-15.2 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 7.2-8.7 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 7.3-13.2 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.1-11.9 HA VAL 104 - QD1 ILE 400 far 0 85 0 - 8.4-13.4 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 8.6-19.4 Violated in 2 structures by 0.02 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 4.15 A increased from 3.49 A): 1 out of 6 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 3.1-4.2 4.2=100 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 7.5-9.9 HA ILE 100 - QD1 ILE 400 far 0 99 0 - 7.9-10.9 HA PHE 92 - QD1 ILE 400 far 0 68 0 - 8.3-12.7 HA GLU 90 - QD1 ILE 400 far 0 85 0 - 9.2-17.4 HB3 SER 111 - QD1 ILE 400 far 0 71 0 - 9.4-16.3 Violated in 1 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 4.29 A increased from 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 3.6-4.3 3.9=100 Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.5-2.9 3.0=100 H GLU 76 - HA GLU 376 far 0 100 0 - 6.0-12.0 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.9-4.3 1005=97, 1011/1.8=85, 3.0/2748=82, 294/5.0=56...(11) H GLU 76 - HG2 GLU 376 far 2 100 3 - 5.1-10.5 Violated in 1 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.0-2.7 3.1=100 H GLU 76 - QB GLU 376 far 0 100 0 - 4.8-8.4 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.5-4.4 1011=99, 1005/1.8=85, 294/2755=61, ~2748=57...(12) H GLU 76 - HG3 GLU 376 far 5 100 5 - 4.1-10.9 Violated in 1 structures by 0.01 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.25 A increased from 3.40 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 2.6-4.1 3.9=100 HG3 GLU 76 - HA GLU 376 far 0 100 0 - 5.3-11.5 HG2 PRO 40 - HA GLU 376 far 0 81 0 - 7.4-21.4 HG3 GLU 85 - HA GLU 376 far 0 60 0 - 7.8-20.1 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 8.0-16.0 Violated in 0 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.0-3.7 2748=99, 2737/3.0=42, ~1011=31, ~2741=28...(8) HG2 GLU 76 - HA GLU 376 far 0 99 0 - 4.8-10.8 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 8.1-14.4 HG2 GLU 85 - HA GLU 376 far 0 100 0 - 8.2-18.7 Violated in 3 structures by 0.02 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 HG3 GLU 76 - QB GLU 376 far 5 100 5 - 3.2-9.8 HG2 PRO 40 - QB GLU 376 far 0 81 0 - 4.7-17.3 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 5.8-14.6 HG3 GLU 85 - QB GLU 376 far 0 60 0 - 6.7-18.0 HG2 GLU 41 - QB GLU 76 far 0 63 0 - 8.5-18.0 HG2 GLU 41 - QB GLU 376 far 0 63 0 - 9.0-20.8 HB2 PRO 38 - QB GLU 76 far 0 81 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.5 2.5=100 HG2 GLU 76 - QB GLU 376 far 15 99 15 - 3.2-8.6 HG2 GLU 85 - QB GLU 376 far 0 100 0 - 6.7-16.9 HG2 GLU 81 - QB GLU 376 far 0 73 0 - 8.8-15.2 HG2 GLU 81 - QB GLU 76 far 0 73 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 4.20 A increased from 3.96 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.6-4.1 3.9=100 HA ARG 103 - QG GLU 125 far 9 71 13 - 3.1-12.0 HA GLU 76 - HG3 GLU 376 far 0 100 0 - 5.3-11.5 HA ARG 103 - QG GLU 425 far 0 71 0 - 5.8-24.7 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 6.3-17.3 HA2 GLY 57 - QG GLU 125 far 0 76 0 - 6.9-19.1 HA LEU 118 - QG GLU 125 far 0 81 0 - 7.5-13.0 HA3 GLY 39 - HG3 GLU 376 far 0 93 0 - 8.0-24.1 HA GLU 67 - HG3 GLU 376 far 0 92 0 - 8.6-17.6 HA2 GLY 57 - QG GLU 425 far 0 76 0 - 9.8-22.6 HA LEU 118 - QG GLU 425 far 0 81 0 - 9.9-21.2 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 5 assignments used, quality = 0.99: HA GLU 76 + HG2 GLU 76 OK 99 100 100 99 3.0-3.7 2744=93, 3.0/1005=42, ~1011=29, ~2741=27...(8) HA GLU 76 - HG2 GLU 376 far 0 100 0 - 4.8-10.8 HA3 GLY 39 - HG2 GLU 76 far 0 93 0 - 7.5-17.9 HA3 GLY 39 - HG2 GLU 376 far 0 93 0 - 8.4-22.5 HA GLU 67 - HG2 GLU 376 far 0 92 0 - 9.5-18.6 Violated in 4 structures by 0.03 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 10 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 GLU 76 - HG3 GLU 376 far 2 99 3 - 2.8-10.8 QG GLN 105 - QG GLU 425 far 0 80 0 - 3.9-24.9 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 5.4-16.5 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 6.4-24.6 QG GLN 105 - QG GLU 125 far 0 80 0 - 7.2-15.6 HG2 GLU 85 - HG3 GLU 376 far 0 100 0 - 9.0-17.6 HG2 GLN 101 - QG GLU 125 far 0 64 0 - 9.1-15.1 HB2 PRO 58 - QG GLU 125 far 0 83 0 - 9.6-15.1 HG2 GLN 101 - QG GLU 425 far 0 64 0 - 9.7-23.4 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 7 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 76 - HG2 GLU 376 far 2 100 3 - 2.8-10.8 HG2 PRO 40 - HG2 GLU 376 far 0 81 0 - 4.9-19.4 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 5.7-15.1 HG2 GLU 41 - HG2 GLU 376 far 0 63 0 - 9.3-23.0 HG2 GLU 41 - HG2 GLU 76 far 0 63 0 - 9.7-19.6 HG3 GLU 85 - HG2 GLU 376 far 0 60 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.47 A increased from 3.58 A): 3 out of 19 assignments used, quality = 0.99: QG2 VAL 77 + HG3 GLU 76 OK 92 100 93 100 3.0-4.9 4159=63, 1737/2755=57, ~2779=53, 1731/2.5=42...(14) QG1 VAL 77 + HG3 GLU 76 OK 86 93 93 99 2.2-4.8 2779/1.8=72, 2.1/4159=50, 4.0/2755=49, 4200=38...(11) QG1 VAL 77 + HG3 GLU 376 OK 27 93 48 62 1.8-8.2 ~1731=21, 2779/1.8=16, 3146/2.5=13, 2770/1011=11...(9) QD2 LEU 122 - QG GLU 125 poor 20 60 33 - 2.0-7.0 QG2 VAL 77 - HG3 GLU 376 poor 18 100 25 70 4.0-10.1 1731/2.5=32, 4159=13, ~2779=12, 1741/1011=10...(10) QG2 ILE 100 - QG GLU 125 far 11 76 15 - 3.9-9.0 QD1 LEU 122 - QG GLU 125 far 11 62 18 - 3.9-8.8 ?HB3 LEU 73 - HG3 GLU 76 far 2 100 3 - 5.0-11.1 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.1-10.4 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.1-10.0 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 6.4-14.5 QQG VAL 104 - QG GLU 425 far 0 68 0 - 6.7-17.2 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 7.6-11.7 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 7.7-18.1 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 7.9-15.2 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 8.2-13.4 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 8.5-18.0 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 8.6-14.9 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.77 A increased from 3.55 A): 2 out of 8 assignments used, quality = 0.93: QG1 VAL 77 + HG2 GLU 76 OK 89 93 98 98 2.0-3.6 2779=65, 4200/1.8=31, ~4159=29, 2763/5.0=27...(12) QG2 VAL 77 + HG2 GLU 76 OK 37 100 38 98 1.8-5.5 2.1/2779=50, 4159/1.8=41, 1737/5.0=37, 1731/2.5=33...(14) QG1 VAL 77 - HG2 GLU 376 poor 19 93 40 51 2.4-7.2 ~1731=15, 2779=14, 3146/2.5=10, 4200/1.8=8...(9) QG2 VAL 77 - HG2 GLU 376 far 5 100 5 - 3.2-9.1 ?HB3 LEU 73 - HG2 GLU 76 far 2 100 3 - 4.3-12.3 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 6.6-13.1 QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 7.3-12.2 Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 2.2-4.3 1015/1.8=90, 5.0=85, 294/1011=69, 1017/2.5=60...(10) H ARG 123 - QG GLU 125 far 3 62 5 - 4.1-8.7 H VAL 77 - HG3 GLU 376 far 2 100 3 - 4.5-9.8 H ARG 123 - QG GLU 425 far 0 62 0 - 8.1-21.3 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 2.5-3.8 4.0=100 H VAL 77 + QB GLU 376 OK 21 97 45 47 3.7-9.0 1737/1731=31, 4.0/3146=9, 1017=9, 2763/5.7=5 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.1-3.6 3.6=100 H VAL 77 - HA GLU 376 far 5 97 5 - 4.1-10.0 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 4.37 A increased from 3.88 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 2.9-4.2 1024=100, 1738/2.1=80, 295/2774=72, 1026/2776=59...(15) H ARG 78 - HB VAL 377 far 0 100 0 - 5.4-12.0 H LEU 84 - HB VAL 77 far 0 83 0 - 5.8-11.3 H LEU 84 - HB VAL 377 far 0 83 0 - 7.5-15.7 Violated in 0 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 10 assignments used, quality = 0.99: QD PHE 92 + QG1 VAL 88 OK 99 100 100 100 2.9-4.8 150=60, 147/2262=49, 4.5/1169=45, 3192/5.8=36...(18) QD PHE 92 - QG1 VAL 388 far 2 100 3 - 5.4-7.7 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 5.7-13.9 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.3-8.3 H LEU 96 - QG1 VAL 388 far 0 91 0 - 7.0-12.6 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.1-10.8 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.4-10.4 H PHE 50 - QG1 VAL 388 far 0 70 0 - 7.6-14.4 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 7.6-10.1 H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.6-11.8 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 5.50 A increased from 4.75 A): 1 out of 3 assignments used, quality = 0.80: QD PHE 47 + QG1 VAL 88 OK 80 84 95 100 4.3-6.0 3165/2.1=98, ~316=72, 2.2/2762=65, ~95=62...(11) QD PHE 47 - QG1 VAL 388 far 0 84 0 - 6.8-10.7 QD PHE 47 - QG1 VAL 77 far 0 85 0 - 8.8-12.2 Violated in 10 structures by 0.16 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 17 assignments used, quality = 1.00: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 3.3-4.9 2.2/4203=87, 316/2.1=77, 95/3.2=70, ~294=58...(23) H GLU 67 + QG1 VAL 88 OK 44 93 48 99 3.7-6.7 3.8/3147=72, 210/2767=62, 3.6/2430=59, 953/4198=45...(10) H TRP 72 - QG1 VAL 77 far 3 63 5 - 4.9-7.4 QE PHE 47 - QG1 VAL 388 far 2 99 3 - 5.0-9.7 HZ2 TRP 72 - QG1 VAL 77 far 2 98 3 - 4.9-10.2 HH2 TRP 72 - QG1 VAL 388 far 2 73 3 - 4.9-13.0 H GLU 67 - QG1 VAL 388 far 0 93 0 - 5.1-10.6 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 6.2-10.9 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 6.2-8.2 HZ2 TRP 72 - QG1 VAL 377 far 0 98 0 - 6.3-12.4 H TRP 72 - QG1 VAL 377 far 0 63 0 - 6.4-10.4 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 6.8-14.8 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 7.9-10.2 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 8.3-12.4 QE PHE 47 - QG1 VAL 77 far 0 100 0 - 8.5-11.9 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.2-10.9 H GLU 67 - QG1 VAL 377 far 0 93 0 - 9.2-16.9 Violated in 1 structures by 0.01 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 1.8-3.4 1737/2.1=83, 4.0=82, 2.9/672=71, 2774/2.1=67...(16) H VAL 77 - QG1 VAL 377 poor 13 97 45 31 3.5-7.8 294/2770=9, 4.0/3146=8, 1015/2779=7, 2756/5.7=4...(6) H GLY 94 - QG1 VAL 388 far 0 88 0 - 4.7-12.6 H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.2-8.0 H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.2-8.2 H ALA 61 - QG1 VAL 388 far 0 100 0 - 6.4-11.4 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.19 A increased from 3.95 A): 1 out of 8 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 2.7-4.2 4.3=93, 1738/2.1=87, 3.6/672=72, 1024/2.1=59...(17) H ARG 78 - QG1 VAL 377 far 9 87 10 - 4.1-9.0 H LEU 84 - QG1 VAL 77 far 0 100 0 - 5.8-8.8 H LEU 84 - QG1 VAL 377 far 0 100 0 - 6.3-11.5 H LEU 84 - QG1 VAL 88 far 0 100 0 - 6.6-8.2 H LEU 84 - QG1 VAL 388 far 0 100 0 - 8.1-11.4 H CYS 49 - QG1 VAL 88 far 0 88 0 - 8.6-12.0 H CYS 49 - QG1 VAL 388 far 0 88 0 - 9.4-15.7 Violated in 1 structures by 0.00 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.8-3.1 4.1=90, 3159/2.1=62, 365/4.0=46, 1138/2.1=30...(17) H LEU 89 - QG1 VAL 388 far 5 70 8 - 3.9-8.7 H SER 79 - QG1 VAL 77 far 5 99 5 - 4.2-7.0 H LEU 68 - QG1 VAL 88 far 0 82 0 - 4.9-7.7 H SER 79 - QG1 VAL 377 far 0 99 0 - 4.9-11.0 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.2-8.0 H LEU 68 - QG1 VAL 388 far 0 82 0 - 7.3-11.3 H ALA 116 - QG1 VAL 388 far 0 65 0 - 8.1-10.7 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 5 assignments used, quality = 0.96: H SER 79 + QG2 VAL 77 OK 96 99 98 100 3.3-4.9 1036=94, 1035/1729=86, 4.6/1738=78, 328/5.7=61...(13) H SER 79 - QG2 VAL 377 far 0 99 0 - 7.0-12.1 H LEU 89 - QG2 VAL 77 far 0 71 0 - 9.6-13.4 H LEU 68 - QG2 VAL 77 far 0 83 0 - 9.8-12.6 H LEU 68 - QG2 VAL 377 far 0 83 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.90: H ARG 66 + QG1 VAL 88 OK 90 97 93 100 1.3-4.4 945=92, 3.3/3147=68, 3162/2.1=63, 3.0/2430=54...(21) H ARG 66 - QG1 VAL 388 far 0 97 0 - 4.8-8.7 Violated in 3 structures by 0.12 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 3 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 3.3-3.9 4.0=98, 3161/2.1=84, 3160/2.1=71, 401/4.1=48...(22) H VAL 88 - QG1 VAL 388 far 12 97 13 - 4.0-9.3 H VAL 88 - QG1 VAL 77 far 0 97 0 - 9.0-12.2 Violated in 1 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.5-5.0 1169=77, 1165/2.1=61, 3158/3.2=50, 4.5/2760=48...(17) H PHE 92 + QG1 VAL 388 OK 40 100 48 85 3.4-9.7 1170/4282=60, 2317/2262=22, 1169=22, 413/1159=20...(10) Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 5.12 A increased from 4.82 A): 2 out of 2 assignments used, quality = 0.98: H GLU 76 + QG1 VAL 77 OK 97 100 98 100 3.1-5.1 294/4.0=82, 1741/2.1=65, 296/4.3=62, 1005/2779=57...(14) H GLU 76 + QG1 VAL 377 OK 39 100 53 75 1.5-9.2 ~1731=23, 1741/2.1=19, 1007=15, 3.1/3146=15...(10) Violated in 0 structures by 0.00 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.7-2.9 2.9=100 H VAL 77 - HA VAL 377 far 0 97 0 - 5.5-10.1 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 3.4-3.6 3.6=100 H ARG 78 - HA VAL 377 far 0 87 0 - 6.1-11.0 H LEU 84 - HA VAL 77 far 0 100 0 - 8.3-11.2 H LEU 84 - HA VAL 377 far 0 100 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 2.2-3.8 4.0=90, 1737/2.1=85, 2763/2.1=62, 295/1024=48...(14) H VAL 77 - HB VAL 377 far 2 97 3 - 4.4-11.4 Violated in 3 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 2 out of 13 assignments used, quality = 0.69: HG2 ARG 78 + HB VAL 77 OK 49 90 58 95 2.8-6.4 2.9/2776=47, ~1729=31, 1.8/2792=29, 4.9/2759=28...(13) QE MET 83 + HB VAL 77 OK 39 97 48 85 1.9-5.5 1645/2776=44, 4124=20, 1647/4.4=20, 1018/2774=17...(14) HB3 ARG 74 - HB VAL 77 far 7 95 8 - 3.3-8.1 HG2 ARG 78 - HB VAL 377 far 2 90 3 - 4.0-14.6 HB3 ARG 74 - HB VAL 377 far 0 95 0 - 4.7-15.7 QE MET 83 - HB VAL 377 far 0 97 0 - 5.5-10.9 QB LEU 84 - HB VAL 377 far 0 60 0 - 6.6-15.6 HG LEU 86 - HB VAL 77 far 0 81 0 - 6.7-15.2 QB LEU 84 - HB VAL 77 far 0 60 0 - 7.4-11.8 HG LEU 87 - HB VAL 77 far 0 73 0 - 7.8-14.9 HB2 LEU 86 - HB VAL 77 far 0 83 0 - 8.7-16.7 HB3 GLU 41 - HB VAL 77 far 0 97 0 - 9.0-15.8 HB3 GLU 41 - HB VAL 377 far 0 97 0 - 9.5-20.0 Violated in 5 structures by 0.13 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 9 assignments used, quality = 0.30: HB3 ARG 78 + HB VAL 77 OK 30 100 30 100 3.4-5.9 1729/2.1=85, 1026/2759=53, 1019/4.0=52, 2.9/2792=41...(11) HG3 ARG 70 - HB VAL 377 far 7 100 8 - 4.3-19.9 ?HB3 LEU 73 - HB VAL 77 far 3 59 5 - 4.2-10.0 HB3 LYS 80 - HB VAL 377 far 2 71 3 - 3.7-18.5 HB3 ARG 78 - HB VAL 377 far 0 100 0 - 6.1-13.7 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 7.9-12.5 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 8.7-11.9 HB2 ARG 44 - HB VAL 77 far 0 81 0 - 9.7-15.5 Violated in 17 structures by 0.95 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 6.7-9.6 HB2 LEU 87 + QG2 VAL 377 far 0 71 0 - 8.8-12.5 HB VAL 88 + QG2 VAL 77 far 0 60 0 - 9.4-13.5 HB VAL 88 + QG2 VAL 377 far 0 60 0 - 9.8-16.0 Violated in 20 structures by 4.15 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 88 far 2 95 3 - 3.0-7.6 HB VAL 77 - QG1 VAL 377 far 0 81 0 - 3.6-7.1 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 3.7-7.3 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 4.8-11.4 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 5.7-9.4 HG3 GLU 41 - QG1 VAL 377 far 0 87 0 - 6.4-16.6 HG3 GLU 81 - QG1 VAL 377 far 0 99 0 - 6.8-16.3 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 7.6-12.7 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.0-9.7 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 8.3-14.0 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.4-12.3 HB2 MET 83 - QG1 VAL 388 far 0 98 0 - 8.7-13.1 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.9-11.0 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.68 A increased from 3.10 A): 1 out of 16 assignments used, quality = 0.75: HG2 GLU 76 + QG1 VAL 77 OK 75 85 93 96 2.0-3.6 2754=45, 1015/4.0=36, ~4159=28, 2.5/3146=24...(13) HG2 GLU 76 - QG1 VAL 377 poor 17 85 40 49 2.4-7.2 ~1731=14, 2.5/3146=11, 2754=10, 1005/2770=7...(9) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 6.0-8.4 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.5-9.4 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 7.6-12.6 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 7.6-10.5 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.6-10.3 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 7.9-12.3 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 8.2-14.1 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.3-11.5 HG2 GLU 85 - QG1 VAL 77 far 0 78 0 - 8.4-12.0 HG2 GLU 85 - QG1 VAL 377 far 0 78 0 - 8.9-14.0 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 8.9-11.3 HG2 GLN 101 - QG1 VAL 388 far 0 99 0 - 9.2-16.0 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.2-12.7 HG2 GLU 67 - QG1 VAL 377 far 0 99 0 - 9.9-17.8 Violated in 0 structures by 0.00 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.48 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.97: HG2 MET 83 + HB2 ARG 78 OK 97 97 100 100 2.9-5.6 2946/1.8=97, ~1645=78, ~2953=74, 3.3/277=44...(8) HG2 MET 83 - HB2 ARG 378 far 0 97 0 - 9.6-17.4 Violated in 2 structures by 0.01 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.3-4.0 3.5=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 6.9-11.0 HD3 ARG 78 - HB3 ARG 378 far 0 97 0 - 8.0-18.7 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 87 - HB3 ARG 78 far 0 90 0 - 8.3-13.6 HB2 ARG 78 - HB3 ARG 378 far 0 100 0 - 9.0-16.4 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 + HB3 ARG 78 far 0 71 0 - 8.1-13.1 Violated in 20 structures by 4.67 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.2-3.7 3.5=100 HE2 LYS 80 - HB3 ARG 378 poor 18 78 23 - 4.3-18.4 HE2 LYS 80 - HB3 ARG 78 far 6 78 8 - 4.9-9.3 HD2 ARG 78 - HB3 ARG 378 far 0 100 0 - 7.6-17.7 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.9-3.0 3.0=100 HA ARG 78 - HB3 ARG 378 far 0 99 0 - 8.7-17.0 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.79 A increased from 4.26 A): 2 out of 7 assignments used, quality = 0.93: QG2 VAL 77 + HG3 ARG 78 OK 88 97 90 100 1.9-5.6 1729/2.9=84, 2.1/2792=60, 1738/2831=57, 1737/2832=50...(16) QG1 VAL 77 + HG3 ARG 78 OK 42 99 43 100 2.1-6.3 2.1/2792=60, ~1729=56, 2764/4.9=51, ~2776=50...(16) QG1 VAL 77 - HG3 ARG 378 far 5 99 5 - 1.9-9.5 QG2 VAL 77 - HG3 ARG 378 far 2 97 3 - 4.7-11.3 QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 6.9-9.5 QD2 LEU 86 - HG3 ARG 378 far 0 99 0 - 8.5-15.4 Violated in 1 structures by 0.01 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 2.2-3.8 3.8=100 HA ARG 78 - HG3 ARG 378 far 0 99 0 - 7.2-16.5 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 40 + HG3 ARG 78 far 0 71 0 - 8.7-15.1 Violated in 20 structures by 6.92 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 2.6-3.6 3.8=100 HA ARG 78 - HG2 ARG 378 far 0 89 0 - 6.7-18.3 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: HA HIS 51 + HB3 GLU 353 far 1 58 3 - 4.4-19.3 HA PRO 97 + HB3 GLU 53 far 0 56 0 - 5.9-12.4 HA PRO 97 + HB3 GLU 353 far 0 56 0 - 6.7-20.1 HA HIS 51 + HB3 GLU 53 far 0 58 0 - 7.8-8.9 Violated in 19 structures by 2.48 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 10 assignments used, quality = 0.93: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 25 97 28 94 2.8-5.5 1645/2.9=61, 1642/3.0=29, 277/2.9=17, ~2946=15...(15) HB3 ARG 74 - HG3 ARG 378 far 0 95 0 - 5.0-18.3 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 5.2-10.3 QE MET 83 - HG3 ARG 378 far 0 97 0 - 6.0-12.9 HG2 ARG 78 - HG3 ARG 378 far 0 90 0 - 6.6-18.8 QB LEU 84 - HG3 ARG 378 far 0 60 0 - 7.4-16.7 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 7.8-12.7 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 8.8-14.0 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.50 A increased from 5.30 A): 1 out of 2 assignments used, quality = 0.97: HB VAL 77 + HG3 ARG 78 OK 97 100 98 100 2.4-5.3 2776/2.9=90, ~1729=71, 1024/4.9=64, 2774/2832=62...(13) HB VAL 77 - HG3 ARG 378 far 2 100 3 - 4.3-13.1 Violated in 0 structures by 0.00 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 5.7-12.1 HD3 ARG 78 - HG3 ARG 378 far 0 97 0 - 8.0-18.3 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 378 far 2 95 3 - 2.4-20.8 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 6.5-11.1 HD2 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.3-19.0 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 9 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD3 ARG 366 far 0 57 0 - 5.0-23.3 HB3 TRP 72 - HD2 ARG 366 far 0 54 0 - 6.5-22.2 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 8.1-15.6 QB TYR 52 - HD3 ARG 366 far 0 70 0 - 8.8-18.6 QB TYR 52 - HD3 ARG 66 far 0 70 0 - 8.8-15.2 QB TYR 52 - HD2 ARG 66 far 0 67 0 - 8.8-15.1 HD3 ARG 78 - HD2 ARG 378 far 0 99 0 - 9.3-19.0 QB TYR 52 - HD2 ARG 366 far 0 67 0 - 9.5-18.1 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 12 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 38 97 43 93 3.1-5.4 1645/3.5=62, 1642/1.8=45, 277/3.5=19, 1034/1030=16...(11) QE MET 83 - HD3 ARG 378 far 0 97 0 - 5.9-13.4 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 5.9-10.5 HB3 ARG 74 - HD3 ARG 378 far 0 95 0 - 7.4-17.9 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 7.7-13.7 HG2 ARG 78 - HD3 ARG 378 far 0 90 0 - 8.1-20.0 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 8.8-12.0 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 9.0-15.5 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 9.1-17.2 HB3 GLU 41 - HD3 ARG 78 far 0 97 0 - 9.2-19.5 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-3.8 3.5=100 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 8.3-17.2 HB2 ARG 78 - HD3 ARG 378 far 0 100 0 - 8.5-18.0 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 LYS 80 - HD3 ARG 378 far 0 85 0 - 5.6-20.2 HG3 ARG 78 - HD3 ARG 378 far 0 100 0 - 8.0-18.3 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 8.9-11.6 HB2 ARG 44 - HD3 ARG 78 far 0 76 0 - 9.9-19.2 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 4 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-4.0 3.5=100 HB3 ARG 78 - HD3 ARG 378 far 0 100 0 - 8.0-18.7 HG3 ARG 70 - HD3 ARG 378 far 0 100 0 - 9.1-21.8 Violated in 1 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 78 far 0 98 0 - 5.3-10.6 QD1 LEU 86 + HD3 ARG 378 far 0 98 0 - 8.6-17.7 Violated in 20 structures by 2.34 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.50 A increased from 4.80 A): 2 out of 7 assignments used, quality = 0.96: QG2 VAL 77 + HD3 ARG 78 OK 90 97 93 100 2.0-6.1 1729/3.5=88, 1738/2837=64, 2786/3.0=55, 1036/1030=54...(15) QG1 VAL 77 + HD3 ARG 78 OK 57 99 58 100 1.7-7.2 4.3/1021=59, ~2792=50, ~2786=39, ~2775=39...(14) ?HB3 LEU 73 - HD3 ARG 78 far 5 100 5 - 6.0-12.0 QG1 VAL 77 - HD3 ARG 378 far 5 99 5 - 3.8-11.0 QD2 LEU 86 - HD3 ARG 78 far 2 99 3 - 6.1-10.4 QG2 VAL 77 - HD3 ARG 378 far 2 97 3 - 6.0-12.9 QD2 LEU 86 - HD3 ARG 378 far 0 99 0 - 9.7-16.0 Violated in 1 structures by 0.01 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 5.50 A increased from 4.99 A): 3 out of 36 assignments used, quality = 0.82: QB GLU 67 + HD2 ARG 66 OK 45 46 98 100 2.3-5.8 2235/2.5=83, ~953=55, ~2459=51, ~2456=51...(11) HG3 MET 83 + HD2 ARG 78 OK 45 99 48 95 2.7-7.9 2953/3.5=74, 3.3/1642=70, ~2797=20, ~2791=12 QB GLU 67 + HD3 ARG 66 OK 42 48 88 100 2.5-6.2 2235/2.5=83, ~949=55, ~953=55, ~2459=51...(13) QB GLU 85 - HD2 ARG 66 poor 16 48 33 - 3.4-10.8 HB2 LEU 68 - HD3 ARG 366 poor 11 53 20 - 4.7-18.7 HB2 LEU 68 - HD2 ARG 366 far 9 51 18 - 4.0-18.1 QB GLU 85 - HD3 ARG 66 far 9 50 18 - 2.9-11.5 QG GLU 90 - HD3 ARG 366 far 5 70 8 - 5.2-19.7 HB3 GLN 64 - HD2 ARG 66 far 5 68 8 - 5.3-9.3 QG GLU 90 - HD2 ARG 366 far 5 67 8 - 4.7-18.5 HB3 GLN 64 - HD3 ARG 66 far 4 70 5 - 5.2-10.1 QB GLN 71 - HD3 ARG 66 far 2 70 3 - 5.7-12.4 HB2 LEU 68 - HD2 ARG 66 far 1 51 3 - 6.0-10.7 QB GLU 85 - HD3 ARG 366 far 0 50 0 - 6.4-14.4 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 6.5-10.0 QB GLU 85 - HD2 ARG 366 far 0 48 0 - 6.7-13.0 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 6.7-15.1 QB GLU 67 - HD3 ARG 366 far 0 48 0 - 6.8-13.5 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 6.9-12.3 QB GLU 67 - HD2 ARG 366 far 0 46 0 - 6.9-13.2 HB3 GLN 64 - HD2 ARG 366 far 0 68 0 - 7.1-16.8 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 7.3-15.3 HB3 GLN 64 - HD3 ARG 366 far 0 70 0 - 7.3-16.7 QB GLN 71 - HD3 ARG 366 far 0 70 0 - 7.8-18.6 QB GLN 71 - HD2 ARG 366 far 0 68 0 - 8.1-17.9 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 8.5-12.6 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 8.6-13.8 HG3 MET 83 - HD3 ARG 366 far 0 69 0 - 8.7-21.7 QG GLU 90 - HD2 ARG 66 far 0 67 0 - 8.8-12.7 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 9.2-14.2 QG GLU 53 - HD3 ARG 366 far 0 67 0 - 9.3-21.4 HG3 MET 83 - HD2 ARG 378 far 0 99 0 - 9.4-16.8 QB GLN 71 - HD2 ARG 378 far 0 100 0 - 9.5-18.4 QG GLU 90 - HD3 ARG 66 far 0 70 0 - 9.8-13.7 HG3 MET 83 - HD2 ARG 66 far 0 66 0 - 9.8-15.2 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 42 assignments used, quality = 0.94: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 42 97 48 91 2.7-4.9 1645/3.5=56, 1642=35, 2797/1.8=20, 277/3.5=17...(12) HG LEU 87 - HD3 ARG 366 far 8 45 18 - 3.4-16.5 QB LEU 84 - HD3 ARG 366 far 4 35 10 - 3.0-12.3 QB LEU 84 - HD3 ARG 66 far 3 35 8 - 3.9-8.7 QB LEU 84 - HD2 ARG 366 far 1 34 3 - 3.7-11.0 QB LEU 84 - HD2 ARG 66 far 1 34 3 - 4.1-7.9 QB ARG 48 - HD3 ARG 366 far 0 71 0 - 4.2-20.8 QB ARG 48 - HD2 ARG 366 far 0 68 0 - 4.2-19.7 HG LEU 87 - HD2 ARG 366 far 0 43 0 - 4.3-15.1 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 4.4-10.3 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 4.8-11.6 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 4.9-21.4 QE MET 83 - HD2 ARG 378 far 0 97 0 - 5.4-12.9 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 6.0-12.2 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 6.4-19.9 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 6.5-13.4 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 6.9-20.9 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 7.0-19.5 HB3 ARG 74 - HD2 ARG 378 far 0 95 0 - 7.1-17.4 QE MET 83 - HD3 ARG 366 far 0 65 0 - 7.5-16.6 HB2 LEU 45 - HD3 ARG 366 far 0 35 0 - 7.6-26.7 HG2 ARG 78 - HD2 ARG 378 far 0 90 0 - 7.7-19.5 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 7.9-16.5 HB2 LEU 45 - HD2 ARG 366 far 0 34 0 - 7.9-25.7 QE MET 83 - HD3 ARG 66 far 0 65 0 - 8.0-12.9 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 8.1-14.9 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 8.2-15.1 HB3 ARG 74 - HD3 ARG 366 far 0 62 0 - 8.2-20.3 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 8.6-15.7 QE MET 83 - HD2 ARG 66 far 0 62 0 - 8.7-12.4 QE MET 83 - HD2 ARG 366 far 0 62 0 - 8.7-15.6 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.7-11.4 HB3 GLU 41 - HD2 ARG 78 far 0 97 0 - 8.9-19.6 HB3 GLU 41 - HD3 ARG 366 far 0 65 0 - 8.9-27.8 HB3 ARG 74 - HD2 ARG 366 far 0 60 0 - 9.0-19.5 HB2 LEU 86 - HD3 ARG 66 far 0 52 0 - 9.1-15.7 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 9.1-14.1 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 9.4-15.3 QB ARG 48 - HD3 ARG 66 far 0 71 0 - 9.4-14.5 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 9.6-15.6 HB3 GLU 41 - HD2 ARG 366 far 0 62 0 - 9.7-26.6 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 15 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HD3 ARG 366 far 5 46 10 - 2.7-21.8 HB2 ARG 44 - HD2 ARG 366 far 4 44 10 - 3.3-20.7 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 4.5-14.6 HB3 LYS 80 - HD2 ARG 378 far 0 85 0 - 4.6-19.5 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 6.1-13.9 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 8.0-16.0 HG3 ARG 78 - HD2 ARG 378 far 0 100 0 - 8.3-18.6 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 8.4-16.6 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 8.5-11.4 HB2 ARG 44 - HD2 ARG 78 far 0 76 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.87 A increased from 3.64 A): 1 out of 22 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.7 3.5=100 QB ALA 63 - HD3 ARG 66 poor 20 57 35 - 2.1-6.7 QB ALA 63 - HD2 ARG 66 poor 18 54 33 - 3.3-6.1 HB3 LEU 68 - HD2 ARG 366 far 3 54 5 - 4.1-19.5 HB3 LEU 68 - HD3 ARG 366 far 1 57 3 - 4.0-20.2 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 5.4-11.4 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 5.7-11.2 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 6.0-12.0 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 6.2-11.2 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 6.9-10.4 HB3 ARG 78 - HD2 ARG 378 far 0 100 0 - 7.6-17.7 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 7.7-11.0 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 8.0-14.9 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 8.3-14.2 HG3 ARG 70 - HD2 ARG 378 far 0 100 0 - 8.4-21.3 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 9.2-13.4 HG3 ARG 70 - HD3 ARG 366 far 0 70 0 - 9.3-15.6 HG3 ARG 70 - HD2 ARG 366 far 0 67 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 16 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.7 3.5=100 HB3 LEU 87 - HD2 ARG 366 poor 17 56 30 - 2.9-17.2 HB3 LEU 87 - HD3 ARG 366 poor 15 58 25 - 1.7-17.9 QB GLN 91 - HD2 ARG 366 poor 12 48 25 - 1.8-15.7 QB GLN 91 - HD3 ARG 366 poor 10 50 20 - 2.8-16.7 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 5.3-10.6 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 5.6-12.8 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 5.7-10.4 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 6.2-13.2 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 6.8-18.5 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 7.2-11.6 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 7.6-10.6 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 7.8-17.3 HB2 ARG 78 - HD2 ARG 378 far 0 100 0 - 8.0-16.9 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 8.7-17.1 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 5.50 A increased from 4.47 A): 4 out of 24 assignments used, quality = 1.00: QG2 VAL 77 + HD2 ARG 78 OK 93 97 95 100 1.9-6.1 1729/3.5=88, 1738/1020=68, 2786/3.0=55, 5.7/273=51...(16) QG1 VAL 77 + HD2 ARG 78 OK 72 99 73 100 3.1-7.5 4.3/1020=65, 5.7/273=51, ~2792=50, ~2786=39...(15) QG1 VAL 88 + HD2 ARG 66 OK 54 62 88 100 1.6-5.2 3147/3.2=94, 4198/2.5=77, 2767/940=69, ~3145=58...(18) QG1 VAL 88 + HD3 ARG 66 OK 53 65 83 100 2.7-5.6 3147/3.2=94, 4198/2.5=77, ~3150=65, ~3145=58...(16) QG1 VAL 88 - HD2 ARG 366 poor 19 62 43 74 3.2-9.9 2412/2.5=16, ~3144=16, ~2411=16, ~4230=16...(12) QG1 VAL 88 - HD3 ARG 366 poor 19 65 38 78 2.0-11.0 ~3150=17, 2412/2.5=16, ~3144=16, ~2411=16...(12) ?HB3 LEU 73 - HD3 ARG 366 far 12 70 18 - 4.2-19.9 QD2 LEU 86 - HD3 ARG 366 far 12 69 18 - 3.6-16.3 QD2 LEU 86 - HD2 ARG 366 far 10 66 15 - 4.4-15.1 QG1 VAL 77 - HD2 ARG 378 far 5 99 5 - 3.7-10.6 ?HB3 LEU 73 - HD2 ARG 78 far 2 100 3 - 5.7-12.0 ?HB3 LEU 73 - HD2 ARG 366 far 2 67 3 - 5.9-18.5 QG2 VAL 77 - HD2 ARG 378 far 0 97 0 - 6.1-12.1 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 6.3-11.5 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 6.5-10.5 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 6.5-10.1 QG2 VAL 77 - HD3 ARG 366 far 0 66 0 - 7.5-19.0 QG1 VAL 77 - HD3 ARG 366 far 0 68 0 - 8.1-18.4 QG2 VAL 77 - HD2 ARG 366 far 0 63 0 - 8.7-18.2 QG1 VAL 77 - HD2 ARG 366 far 0 66 0 - 9.6-17.8 QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 9.6-15.7 QG2 VAL 77 - HD3 ARG 66 far 0 66 0 - 9.7-14.8 QD2 LEU 118 - HD2 ARG 66 far 0 51 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 0 out of 10 assignments used, quality = 0.00: ?HB3 LEU 73 + HD3 ARG 366 far 7 59 13 - 4.2-19.9 QD1 LEU 86 + HD2 ARG 78 far 2 98 3 - 4.8-10.7 QD1 LEU 86 + HD3 ARG 366 far 0 67 0 - 5.4-18.4 QD1 LEU 86 + HD2 ARG 366 far 0 64 0 - 5.7-17.2 QD1 LEU 86 + HD2 ARG 378 far 0 98 0 - 8.4-17.3 QD1 LEU 86 + HD2 ARG 66 far 0 64 0 - 8.4-12.9 QD1 LEU 86 + HD3 ARG 66 far 0 67 0 - 8.6-14.0 Violated in 20 structures by 1.74 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + HD3 ARG 78 far 4 89 5 - 5.3-10.0 HD3 PRO 40 + HD3 ARG 78 far 0 87 0 - 8.1-16.7 Violated in 20 structures by 2.02 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 + HD3 ARG 366 far 0 65 0 - 6.3-21.8 HA HIS 51 + HD2 ARG 366 far 0 62 0 - 7.9-21.2 Violated in 20 structures by 13.75 A. Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 378 far 0 85 0 - 4.4-19.0 HG3 ARG 78 - HG2 ARG 378 far 0 100 0 - 6.6-18.8 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 8.9-11.2 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 10 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-2.8 2.9=100 QB ALA 117 - HB3 GLU 353 far 0 73 0 - 5.4-18.9 HG3 ARG 70 - HG2 ARG 378 far 0 100 0 - 7.1-21.0 HB3 ARG 78 - HG2 ARG 378 far 0 100 0 - 7.1-18.8 HB2 LEU 96 - HB3 GLU 353 far 0 71 0 - 8.1-19.2 QB ALA 63 - HB3 GLU 353 far 0 63 0 - 8.6-18.0 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 8.9-12.6 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 9.3-14.8 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 78 - HG2 ARG 378 far 0 100 0 - 8.3-17.8 Violated in 1 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 4.74 A increased from 3.99 A): 2 out of 15 assignments used, quality = 0.98: QG2 VAL 77 + HG2 ARG 78 OK 95 97 98 100 1.7-5.2 1729/2.9=83, 1738/4.9=56, 2786/1.8=53, ~2776=49...(17) QG1 VAL 77 + HG2 ARG 78 OK 64 99 65 100 1.9-6.9 ~1729=55, 2764/4.9=50, ~2776=49, 2.1/2775=48...(18) QG1 VAL 77 - HG2 ARG 378 far 5 99 5 - 1.8-10.9 QG2 VAL 77 - HG2 ARG 378 far 2 97 3 - 4.2-12.6 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 6.9-10.2 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 6.9-9.6 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 7.6-9.5 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 7.6-18.9 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 8.2-13.6 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 8.6-12.2 QD2 LEU 118 - HB3 GLU 353 far 0 60 0 - 9.0-20.0 QD2 LEU 86 - HG2 ARG 378 far 0 99 0 - 9.0-16.5 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 9.4-15.3 QQG VAL 104 - HB3 GLU 353 far 0 50 0 - 9.9-16.9 Violated in 2 structures by 0.04 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB TYR 52 - HB3 GLU 353 far 1 54 3 - 1.2-14.8 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 5.5-6.6 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 6.1-12.6 HD3 ARG 78 - HG2 ARG 378 far 0 97 0 - 8.1-20.0 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 378 far 12 95 13 - 3.5-19.6 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 7.1-11.2 HD2 ARG 78 - HG2 ARG 378 far 0 100 0 - 7.7-19.5 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 ARG 378 far 0 100 0 - 7.6-21.4 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 8.9-13.4 HB3 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.0-16.4 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 378 far 2 85 3 - 4.1-18.7 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.3-9.5 HG3 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.5-16.2 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 10 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 1.6-3.3 1645=100, 3.3/2946=45, 1643/2676=42, 1642/3.5=41...(20) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.3-2.8 2.9=100 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 5.4-8.6 HB3 ARG 74 - HB3 ARG 378 far 0 78 0 - 6.2-16.0 QE MET 83 - HB3 ARG 378 far 0 100 0 - 6.5-12.1 HG2 ARG 78 - HB3 ARG 378 far 0 99 0 - 7.1-18.8 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.3-9.0 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 7.5-14.4 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 8.7-11.9 HB2 LEU 86 - HB3 ARG 378 far 0 97 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 2.1-4.3 3.3/1645=97, 2946=83, 2780/1.8=77, 1.8/2953=77...(8) HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 8.7-17.1 HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.8-3.4 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.8-7.5 H ARG 78 - HB3 ARG 378 far 0 100 0 - 6.5-14.3 H LEU 84 - HB3 ARG 378 far 0 87 0 - 8.5-16.9 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.5-2.8 4.6=100 H SER 79 - HB3 ARG 378 far 0 96 0 - 8.9-17.8 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 2.6-4.0 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.1-8.4 H ARG 78 - HB2 ARG 378 far 0 100 0 - 6.3-13.9 H LEU 84 - HB2 ARG 378 far 0 87 0 - 8.8-17.1 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.4-3.3 4.6=100 H SER 79 - HB2 ARG 378 far 0 96 0 - 8.5-17.0 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 5.25 A increased from 4.43 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 3.1-5.3 4.9=100 H ARG 78 - HG2 ARG 378 far 5 100 5 - 4.6-15.7 H LEU 84 - HG2 ARG 78 far 0 87 0 - 8.1-9.6 H LEU 84 - HG2 ARG 378 far 0 87 0 - 8.8-19.3 Violated in 1 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.95: H SER 79 + HG2 ARG 78 OK 95 96 100 100 2.9-4.5 4.9=77, 1035/2.9=77, 328/3.8=65, 1030/3.0=50...(11) H GLU 60 - HB3 GLU 353 far 0 50 0 - 6.6-17.3 H GLU 60 - HB3 GLU 53 far 0 50 0 - 7.0-10.1 H SER 79 - HG2 ARG 378 far 0 96 0 - 7.3-19.6 Violated in 0 structures by 0.00 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.91 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.95: H ARG 78 + HG3 ARG 78 OK 95 96 100 99 3.2-5.0 4.9=99 H ARG 78 - HG3 ARG 378 far 0 96 0 - 5.5-14.2 H LEU 84 - HG3 ARG 78 far 0 98 0 - 7.4-9.8 H LEU 84 - HG3 ARG 378 far 0 98 0 - 7.6-17.7 Violated in 1 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.68: H VAL 77 + HG3 ARG 78 OK 68 93 73 100 4.6-6.3 1019/2.9=86, 295/4.9=77, 2774/2792=62, 1737/2786=52...(8) H VAL 77 - HG3 ARG 378 far 16 93 18 - 3.4-14.4 Violated in 17 structures by 0.41 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 1.6-4.3 4.9=100 H SER 79 - HG3 ARG 378 far 0 100 0 - 7.0-18.1 Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 11 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 3.7-5.0 1020=95, 1026/3.5=87, 2837/1.8=81, 2.9/273=80...(14) H LEU 84 - HD3 ARG 366 far 3 67 5 - 5.3-16.8 H CYS 49 - HD3 ARG 366 far 3 65 5 - 5.9-23.4 H CYS 49 - HD2 ARG 366 far 3 62 5 - 5.5-22.6 H ARG 78 - HD2 ARG 378 far 2 96 3 - 5.9-14.6 H LEU 84 - HD3 ARG 66 far 0 67 0 - 6.5-12.3 H LEU 84 - HD2 ARG 366 far 0 64 0 - 6.6-15.3 H LEU 84 - HD2 ARG 78 far 0 98 0 - 7.1-10.6 H LEU 84 - HD2 ARG 66 far 0 64 0 - 7.2-11.5 H LEU 84 - HD2 ARG 378 far 0 98 0 - 8.2-17.6 H CYS 49 - HD2 ARG 66 far 0 62 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 22 assignments used, quality = 0.00: H GLU 85 + HD3 ARG 66 far 7 58 13 - 4.8-11.8 H GLU 85 + HD2 ARG 66 far 7 56 13 - 5.0-10.8 HE21 GLN 71 + HD3 ARG 66 far 2 68 3 - 5.7-11.1 HE21 GLN 71 + HD2 ARG 66 far 2 66 3 - 6.0-11.1 H GLU 85 + HD3 ARG 366 far 1 58 3 - 5.2-16.3 H GLU 85 + HD2 ARG 366 far 1 56 3 - 6.0-14.8 H GLU 114 + HD2 ARG 66 far 0 37 0 - 6.1-13.8 H GLN 82 + HD2 ARG 78 far 0 99 0 - 6.4-10.2 H GLU 114 + HD3 ARG 66 far 0 39 0 - 6.5-14.0 H GLN 82 + HD3 ARG 66 far 0 68 0 - 6.8-15.4 H GLN 82 + HD2 ARG 378 far 0 99 0 - 7.5-19.5 H GLN 82 + HD2 ARG 66 far 0 66 0 - 7.8-14.6 H ALA 43 + HD3 ARG 366 far 0 71 0 - 7.8-25.5 H GLN 82 + HD3 ARG 366 far 0 68 0 - 8.3-18.7 H GLU 85 + HD2 ARG 78 far 0 90 0 - 8.5-13.3 HE21 GLN 71 + HD2 ARG 366 far 0 66 0 - 8.6-18.4 HE21 GLN 71 + HD3 ARG 366 far 0 68 0 - 8.8-19.0 H ALA 43 + HD2 ARG 366 far 0 68 0 - 8.9-24.4 H GLU 114 + HD3 ARG 366 far 0 39 0 - 9.0-16.5 H GLN 82 + HD2 ARG 366 far 0 66 0 - 9.3-17.0 H ALA 42 + HD3 ARG 366 far 0 53 0 - 9.5-27.7 H GLU 85 + HD2 ARG 378 far 0 90 0 - 9.6-19.5 Violated in 15 structures by 1.02 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 3.9-5.2 1021=95, 1020/1.8=89, 1026/3.5=88, 2831/3.0=80...(13) H ARG 78 - HD3 ARG 378 far 2 96 3 - 5.8-15.7 H LEU 84 - HD3 ARG 78 far 0 98 0 - 7.8-11.0 H LEU 84 - HD3 ARG 378 far 0 98 0 - 9.6-18.3 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 2.8-4.9 1030=91, 1035/3.5=87, 2830/3.0=86, 2839/1.8=82...(11) H SER 79 - HD3 ARG 378 far 0 96 0 - 7.5-19.6 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 1.7-4.9 1035/3.5=87, 2830/3.0=86, 1030/1.8=85, 3.6/273=74...(11) H SER 79 - HD2 ARG 378 far 0 96 0 - 6.8-18.5 H GLU 60 - HD3 ARG 66 far 0 45 0 - 7.6-12.9 H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.2-12.0 H GLU 60 - HD2 ARG 366 far 0 43 0 - 9.9-15.8 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 2.2-2.9 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.7-10.0 HA VAL 77 - HB3 SER 379 far 0 73 0 - 9.0-16.2 HA SER 79 - HB3 SER 379 far 0 100 0 - 9.5-19.5 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 5.3-10.9 HA GLN 71 - HB2 SER 379 far 0 71 0 - 8.3-20.4 HA GLN 71 - HB2 SER 79 far 0 71 0 - 8.6-16.1 HD2 PRO 75 - HB2 SER 379 far 0 100 0 - 8.9-18.3 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-2.9 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 5.6-9.0 HA GLN 71 - HA SER 379 far 0 71 0 - 7.2-19.3 HA GLN 71 - HA SER 79 far 0 71 0 - 8.6-14.6 HD2 PRO 75 - HA SER 379 far 0 100 0 - 9.1-16.4 HB3 SER 79 - HA SER 379 far 0 99 0 - 9.5-19.5 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.0-3.9 4.5=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 8.0-18.4 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 3.2-5.0 334/332=72, 346=51, 344/3.0=51, 344/1.8=44...(10) H GLU 81 - HB3 SER 379 far 0 99 0 - 6.9-19.3 Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.6 3.7=100 H SER 79 - HB3 SER 379 far 0 99 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.0-16.5 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 5.14 A increased from 4.84 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 84 + HB3 LYS 80 OK 95 100 95 100 3.2-5.6 2861/3.0=81, 2860/1.8=79, 2853/3.3=59, 1046/1048=54...(7) QD1 LEU 87 - HB3 LYS 380 far 15 100 15 - 4.1-11.7 QD1 LEU 84 - HB3 LYS 380 far 12 100 13 - 4.6-11.2 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 5.8-9.3 Violated in 1 structures by 0.02 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 far 0 90 0 - 4.2-10.9 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 9.0-13.1 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.0-16.2 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 1 out of 14 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.3-3.6 3.3=100 QB LEU 84 - HB3 LYS 80 poor 18 98 23 82 3.3-7.2 2.3/2849=34, ~2860=26, ~2861=24, ~2853=17...(10) QE MET 83 - HB3 LYS 380 far 7 98 8 - 3.3-13.5 HB2 LEU 86 - HB3 LYS 380 far 5 100 5 - 3.0-20.1 QE MET 83 - HB3 LYS 80 far 5 98 5 - 3.7-5.9 HG2 ARG 70 - HB3 LYS 80 far 2 83 3 - 3.9-9.0 HG2 ARG 78 - HB3 LYS 380 far 0 100 0 - 4.4-19.0 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 6.5-13.7 HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 7.6-15.1 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 8.1-14.9 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 8.9-11.2 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 9.9-13.1 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 0 100 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 5.50 A increased from 4.56 A): 1 out of 9 assignments used, quality = 0.97: QD1 LEU 84 + QD LYS 80 OK 97 100 98 100 4.5-5.6 2849/3.3=72, 2861/741=71, 2860/3.3=71, 2697/2879=58...(6) QD1 LEU 84 - QD LYS 380 far 7 100 8 - 4.4-11.3 QD1 LEU 87 - QD LYS 380 far 7 100 8 - 5.3-12.7 ?HB3 LEU 73 - QD LYS 380 far 2 95 3 - 5.7-17.9 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 6.5-9.0 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 9.1-14.1 QD2 LEU 89 - QD LYS 80 far 0 100 0 - 9.2-14.5 QD2 LEU 89 - QD LYS 380 far 0 100 0 - 9.2-16.9 Violated in 2 structures by 0.01 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 11 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 ARG 78 - HG3 LYS 380 far 5 71 8 - 3.1-20.5 QB LEU 84 - HG3 LYS 80 far 5 96 5 - 3.6-8.7 HB2 LEU 86 - HG3 LYS 380 far 4 81 5 - 3.1-21.6 HG2 ARG 70 - HG3 LYS 80 far 2 100 3 - 4.1-10.4 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 6.8-16.6 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 6.9-13.9 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 7.4-11.7 QD LYS 80 - HG3 LYS 380 far 0 100 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.7 3.6=100 HE3 LYS 80 - HG2 LYS 380 far 0 100 0 - 9.0-17.0 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.9-4.0 3.6=100 HD2 ARG 78 - HG2 LYS 380 far 5 92 5 - 2.2-19.8 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 6.3-15.5 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 6.5-12.0 HE2 LYS 80 - HG2 LYS 380 far 0 100 0 - 9.1-17.4 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 6 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-4.5 4.8=100 HD2 ARG 78 - HB3 LYS 380 far 2 92 3 - 4.6-19.5 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 6.1-13.9 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 8.4-16.6 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 8.5-11.4 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.1-18.5 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 1.7-5.0 4.8=100 HE3 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.7-18.9 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 4 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.6-15.2 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 5.24 A increased from 4.66 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 84 + HB2 LYS 80 OK 97 100 98 100 2.2-4.8 2697/2696=85, 2849/1.8=83, 2861/3.0=83, 3007/2692=82...(9) QD1 LEU 87 - HB2 LYS 380 far 17 100 18 - 4.3-12.4 QD1 LEU 84 - HB2 LYS 380 far 12 100 13 - 5.2-10.9 QD1 LEU 87 - HB2 LYS 80 far 5 100 5 - 5.6-8.6 ?HB3 LEU 73 - HB2 LYS 380 far 5 95 5 - 5.7-17.8 QD1 LEU 65 - HB2 LYS 380 far 0 96 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.6-3.6 1636/1639=73, 2849/3.0=50, 2860/3.0=48, 1046/3.6=42...(16) QD1 LEU 87 - HA LYS 380 far 2 100 3 - 4.7-10.5 ?HB3 LEU 73 - HA LYS 80 far 2 95 3 - 4.8-8.4 QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.3-7.9 QD1 LEU 84 - HA LYS 380 far 0 100 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 11 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 78 - HE3 LYS 380 far 11 71 15 - 2.7-20.0 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 5.1-11.1 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 5.9-9.1 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 6.4-11.2 HB2 LEU 86 - HE3 LYS 380 far 0 81 0 - 6.5-22.9 QD LYS 80 - HE3 LYS 380 far 0 100 0 - 7.7-15.6 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 8.0-15.2 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 8.4-17.3 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 6 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-3.7 3.6=100 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 6.9-20.8 HG2 LYS 80 - HE3 LYS 380 far 0 100 0 - 9.0-17.0 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-4.4 2868/1.8=72, 4.8=71, ~2871=52, 3.0/731=52...(13) QB ARG 66 - HE3 LYS 80 far 0 90 0 - 6.6-13.7 HB2 LYS 80 - HE3 LYS 380 far 0 100 0 - 9.2-17.4 QB ARG 66 - HE3 LYS 380 far 0 90 0 - 9.7-14.9 Violated in 1 structures by 0.01 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.3-4.2 3.6=100 HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 8.5-17.3 Violated in 3 structures by 0.01 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 6 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 380 far 2 92 3 - 2.0-21.0 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 4.4-11.8 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 8.2-16.9 HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 8.8-19.2 HD2 ARG 66 - HE3 LYS 380 far 0 97 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 80 - HE2 LYS 380 far 0 100 0 - 8.8-19.2 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.7-4.4 2864/1.8=83, 4.8=82, 1.8/2871=78, 3.0/285=54...(15) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 6.3-14.2 HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 9.5-17.2 Violated in 1 structures by 0.01 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 13 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 HG2 ARG 78 - HE2 LYS 380 far 4 87 5 - 3.5-19.6 QE MET 83 - HE2 LYS 80 far 4 76 5 - 3.7-7.0 QE MET 83 - HE2 LYS 380 far 0 76 0 - 4.2-14.4 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 4.6-11.5 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.7-8.6 HB2 LEU 86 - HE2 LYS 380 far 0 93 0 - 5.9-22.0 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 7.1-11.2 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 7.6-16.5 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 9.3-14.9 HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 9.6-18.0 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.0 3.6=100 QB ALA 43 - HE2 LYS 380 far 0 90 0 - 8.1-21.0 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 8.9-15.5 HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 9.1-17.4 Violated in 1 structures by 0.01 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 9 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 1.9-4.5 4.8=82, 1.8/2868=78, ~2864=61, 3.0/285=54...(14) HB3 ARG 78 - HE2 LYS 380 far 10 98 10 - 4.3-18.4 HB3 ARG 78 - HE2 LYS 80 far 2 98 3 - 4.9-9.3 HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 5.3-12.6 HB3 LEU 68 - HE2 LYS 380 far 0 100 0 - 8.3-23.9 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 8.5-18.1 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 9.1-18.5 Violated in 3 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 5.14 A increased from 4.33 A): 1 out of 9 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 1.7-5.0 4.8=100 HB3 ARG 78 - HE3 LYS 80 far 17 100 18 - 5.0-9.4 HG3 ARG 70 - HE3 LYS 80 far 7 100 8 - 4.3-11.8 HB3 ARG 78 - HE3 LYS 380 lone 0 100 25 1 3.2-19.0 HB3 LEU 68 - HE3 LYS 380 far 0 97 0 - 6.9-23.8 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 7.5-18.2 HB3 LYS 80 - HE3 LYS 380 far 0 63 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.94: QB PRO 75 + HE3 LYS 80 OK 94 100 100 94 1.9-4.7 2696/2864=76, 2879/2.5=52, 2874/1.8=46 QB PRO 75 - HE3 LYS 380 far 0 100 0 - 8.0-13.8 HG3 PRO 40 - HE3 LYS 380 far 0 78 0 - 9.6-26.6 Violated in 0 structures by 0.00 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.34 A increased from 5.02 A): 1 out of 7 assignments used, quality = 0.79: QB PRO 75 + HE2 LYS 80 OK 79 81 100 98 2.0-5.5 2879/2.5=89, 2696/2868=64, 2873/1.8=55 QB GLU 67 - HE2 LYS 380 far 0 96 0 - 6.7-18.7 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.0-10.8 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 7.5-17.6 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 8.4-18.9 QG GLU 90 - HE2 LYS 380 far 0 57 0 - 8.9-22.5 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 8.9-14.3 Violated in 3 structures by 0.04 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.2-4.0 3.6=100 HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 8.0-16.7 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 5.19 A increased from 4.61 A): 2 out of 6 assignments used, quality = 0.99: HA SER 79 + HE3 LYS 80 OK 98 100 100 98 1.8-5.7 3.6/1037=68, 2877/1.8=62, 4.8/731=54, 6.5/2864=40...(7) HB2 SER 79 + HE3 LYS 80 OK 54 100 58 94 3.4-7.3 4.5/1037=57, 6.2/731=40, ~2877=39, 7.3/2864=33...(6) HA VAL 77 - HE3 LYS 380 far 5 92 5 - 5.2-17.8 HB2 SER 79 - HE3 LYS 380 far 2 100 3 - 5.5-20.8 HA VAL 77 - HE3 LYS 80 far 2 92 3 - 5.4-11.0 HA SER 79 - HE3 LYS 380 far 0 100 0 - 5.9-19.0 Violated in 3 structures by 0.03 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.95: HA SER 79 + HE2 LYS 80 OK 91 100 95 96 1.8-5.1 3.6/1039=55, 4.8/285=38, 2876/1.8=38, 6.5/2868=28...(9) HB2 SER 79 + HE2 LYS 80 OK 43 100 48 91 2.4-6.2 4.5/1039=45, 6.2/285=28, ~2876=24, 7.3/2868=22...(9) HA VAL 77 - HE2 LYS 380 far 0 78 0 - 5.5-17.3 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 6.5-11.6 HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 6.9-20.9 HA SER 79 - HE2 LYS 380 far 0 100 0 - 7.6-19.5 Violated in 3 structures by 0.03 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 11 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.3-3.6 3.3=100 HG3 ARG 70 - QD LYS 80 far 5 100 5 - 2.6-10.2 HB3 ARG 78 - QD LYS 380 lone 0 100 23 0 1.8-17.3 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.6-8.8 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 7.0-14.7 QB ALA 63 - QD LYS 80 far 0 76 0 - 7.8-16.3 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 8.1-14.9 HB3 LEU 68 - QD LYS 380 far 0 97 0 - 8.3-20.9 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 9.5-16.9 Violated in 2 structures by 0.01 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 4.42 A increased from 3.93 A): 1 out of 9 assignments used, quality = 0.77: QB PRO 75 + QD LYS 80 OK 77 81 100 96 1.8-4.6 2696/3.3=65, 2874/2.5=51, ~2692=42, 2873/2.5=36 QB GLU 67 - QD LYS 80 far 2 96 3 - 4.7-14.6 QB GLU 85 - QD LYS 80 far 0 95 0 - 5.2-9.9 QB GLU 85 - QD LYS 380 far 0 95 0 - 5.7-15.8 QB PRO 75 - QD LYS 380 far 0 81 0 - 6.4-11.3 QG GLU 90 - QD LYS 380 far 0 57 0 - 7.3-20.5 QB GLU 67 - QD LYS 380 far 0 96 0 - 7.3-15.8 HB2 PRO 112 - QD LYS 80 far 0 96 0 - 8.0-16.5 HG3 PRO 40 - QD LYS 380 far 0 100 0 - 9.2-23.2 Violated in 4 structures by 0.06 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 78 - QD LYS 380 far 8 78 10 - 2.6-19.2 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 5.0-14.8 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 5.4-11.4 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 7.6-16.5 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HE3 LYS 80 - QD LYS 380 far 0 100 0 - 7.7-15.6 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 7.3-12.6 HG3 GLU 76 + HG3 LYS 380 far 0 60 0 - 8.1-16.0 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 8.2-14.0 HB VAL 88 + HG3 LYS 80 far 0 97 0 - 8.5-14.5 HB2 LEU 87 + HG3 LYS 380 far 0 93 0 - 8.6-18.9 Violated in 20 structures by 3.85 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 43 - HG3 LYS 380 far 0 90 0 - 5.5-20.6 HG2 LYS 80 - HG3 LYS 380 far 0 100 0 - 8.1-15.4 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 8.6-15.1 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 9 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 ARG 78 - HG3 LYS 380 far 8 85 10 - 3.6-21.6 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 8.0-11.8 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 9.0-16.5 HB3 LEU 68 - HG3 LYS 80 far 0 89 0 - 9.3-18.7 HB3 LEU 68 - HG3 LYS 380 far 0 89 0 - 9.7-22.6 HB2 ARG 44 - HG3 LYS 380 far 0 100 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 80 - HG2 LYS 380 far 0 100 0 - 8.1-15.4 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 8 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 380 far 6 85 8 - 1.9-19.7 HB3 LEU 68 - HB2 LYS 380 far 0 89 0 - 8.0-21.0 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 8.5-10.7 HB3 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.0-16.2 HB2 ARG 44 - HB2 LYS 380 far 0 100 0 - 9.1-22.1 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 6 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 5.9-18.8 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 8.4-13.6 HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.7-16.1 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 3.1-4.3 4.7=95, 1048/1.8=94, 1047/3.0=67, 334/4.0=58...(16) H GLU 81 - HB2 LYS 380 far 0 99 0 - 9.5-16.9 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 1.8-3.6 4.7=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 8.6-17.8 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 5 assignments used, quality = 0.00: HZ2 TRP 72 + HG3 LYS 380 far 0 97 0 - 5.6-22.6 H GLU 67 + HG3 LYS 80 far 0 96 0 - 6.1-16.4 HH2 TRP 72 + HG3 LYS 380 far 0 78 0 - 7.0-20.8 QE PHE 47 + HG3 LYS 380 far 0 99 0 - 9.3-19.1 QE PHE 47 + HG3 LYS 80 far 0 99 0 - 9.4-15.0 Violated in 20 structures by 7.11 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 4 assignments used, quality = 0.00: H LEU 68 + HG3 LYS 80 far 0 89 0 - 7.0-17.5 H LEU 68 + HG3 LYS 380 far 0 89 0 - 9.2-19.8 H LEU 89 + HG3 LYS 80 far 0 96 0 - 9.8-15.0 H LEU 89 + HG3 LYS 380 far 0 96 0 - 9.8-18.2 Violated in 20 structures by 6.46 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.7-3.3 1039=96, 1037/1.8=89, 2.9/285=76, 4.0/2868=71...(16) H LYS 80 - HE2 LYS 380 far 0 96 0 - 8.8-18.7 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 1.8-4.9 2896/2.5=81, 1044=81, 1047/3.6=80, 1048/2871=75...(11) H ARG 66 - HE2 LYS 80 far 0 60 0 - 9.7-18.2 H GLU 81 - HE2 LYS 380 far 0 100 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-4.1 1037=99, 1039/1.8=96, 2.9/731=81, 4.0/2864=76...(13) H LYS 80 - HE3 LYS 380 far 0 100 0 - 7.2-18.6 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 1.4-4.4 1047/2.5=81, 1048/3.3=80, 5.3=79, 1049/3.3=78...(16) H GLU 81 - QD LYS 380 far 0 99 0 - 6.8-16.2 Violated in 0 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.5-4.2 5.1=100 H LYS 80 - QD LYS 380 far 0 100 0 - 6.3-14.9 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.1-3.6 4.0=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 7.9-17.9 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-3.6 4.0=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 8.2-16.9 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 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-2.9 2.9=100 H LYS 80 - HA LYS 380 far 0 100 0 - 9.6-15.6 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 = 0.95: H MET 83 + HA LYS 80 OK 95 97 98 100 2.9-5.0 1648/1639=69, 350/3.6=60, 1074/2861=57, 353/2904=43...(13) H MET 83 - HA LYS 380 far 0 97 0 - 6.1-14.7 Violated in 1 structures by 0.01 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.94: H LEU 84 + HA LYS 80 OK 92 99 93 100 2.5-5.6 3025/2861=77, 353/2903=68, 337/3.6=52, 6.2/4127=46...(14) H ARG 78 + HA LYS 80 OK 29 65 90 50 5.1-5.9 1647/4127=42, 1026/8.8=14 H ARG 78 - HA LYS 380 far 0 65 0 - 7.2-13.2 H LEU 84 - HA LYS 380 far 0 99 0 - 7.2-13.7 Violated in 0 structures by 0.00 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 99 99 100 100 3.4-4.4 335/3.6=83, 1060/3.0=66, 347/2903=64, 6.4=47...(17) H GLU 85 + HA LYS 80 OK 46 90 53 96 4.7-7.7 5.2/2861=50, 356/2903=46, 355/2904=41, 4.0/284=26...(11) HE21 GLN 71 - HA LYS 380 far 0 99 0 - 5.8-19.1 HE21 GLN 71 - HA LYS 80 far 0 99 0 - 8.0-14.9 H GLN 82 - HA LYS 380 far 0 99 0 - 8.2-16.4 H GLU 85 - HA LYS 380 far 0 90 0 - 8.7-15.3 Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A): 2 out of 5 assignments used, quality = 0.97: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.4-3.9 3.8=100 HA GLU 81 + HG2 GLU 85 OK 26 58 93 48 2.0-4.5 294=22, 2916/1085=22, 2917/8.0=11, 3.6/3040=5 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 4.5-16.8 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 9.1-19.6 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.87 A increased from 3.44 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.5-3.7 3.8=100 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 8.9-19.5 Violated in 0 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 11 assignments used, quality = 0.94: H GLN 82 + HG2 GLU 81 OK 89 100 95 94 2.4-3.9 2914/1.8=56, 1062/2.9=42, 335/2912=40, 5.0=37...(9) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 1.5-2.6 1085=85, 3037/1.8=64, 3.0/326=33, ~1389=31...(13) H GLN 82 - HG2 GLU 85 poor 10 65 78 20 3.5-4.4 ~362=11, 3.6/294=10 HE21 GLN 71 - HG2 GLU 381 far 0 97 0 - 4.7-23.3 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.7-7.2 H GLU 85 - HG2 GLU 385 far 0 49 0 - 7.0-17.5 HE21 GLN 71 - HG2 GLU 385 far 0 61 0 - 7.7-21.9 H GLN 82 - HG2 GLU 385 far 0 65 0 - 7.9-19.4 H GLN 82 - HG2 GLU 381 far 0 100 0 - 8.2-20.8 HE21 GLN 71 - HG2 GLU 81 far 0 97 0 - 8.3-20.2 H GLU 85 - HG2 GLU 381 far 0 85 0 - 9.3-18.7 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.9-3.2 1051/1.8=88, 1052=72, 2921/2.9=68, 2920/2.9=68...(14) H GLU 81 - HG2 GLU 85 far 2 65 3 - 4.5-6.0 H GLU 81 - HG2 GLU 385 far 0 65 0 - 6.1-18.9 H GLU 81 - HG2 GLU 381 far 0 100 0 - 9.6-21.1 Violated in 0 structures by 0.00 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-3.9 1051=83, 2912/1.8=81, 2921/2.9=73, 2920/2.9=72...(14) H GLU 81 - HG3 GLU 381 far 0 100 0 - 9.1-20.3 Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 7 assignments used, quality = 0.99: H GLN 82 + HG3 GLU 81 OK 99 100 100 99 1.9-4.2 1058=72, 1062/2.9=59, 2911/1.8=54, 335/2913=53...(11) HE21 GLN 71 - HG3 GLU 381 far 2 97 3 - 3.6-23.1 H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.1-7.2 H GLN 82 - HG3 GLU 381 far 0 100 0 - 6.6-19.8 H GLU 85 - HG3 GLU 381 far 0 85 0 - 8.2-17.8 HE21 GLN 71 - HG3 GLU 81 far 0 97 0 - 9.7-20.0 H ALA 43 - HG3 GLU 381 far 0 100 0 - 9.8-26.4 Violated in 0 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 81 - HA GLU 381 far 0 100 0 - 9.3-17.6 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.99: H GLN 82 + HA GLU 81 OK 95 95 100 100 2.9-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 79 97 100 81 2.5-4.6 355/2917=42, 385/5.4=35, 356/2918=32, 1085/294=15...(6) HE21 GLN 71 - HA GLU 381 far 2 100 3 - 2.9-20.1 H GLU 85 - HA GLU 381 far 0 97 0 - 6.2-15.1 H GLN 82 - HA GLU 381 far 0 95 0 - 6.7-17.4 HE21 GLN 71 - HA GLU 81 far 0 100 0 - 7.8-17.8 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.96 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.96: H LEU 84 + HA GLU 81 OK 96 100 100 96 2.9-5.2 353/2918=60, 337/3.0=57, 355/2916=33, 2904/5.4=31...(8) H LEU 84 - HA GLU 381 far 0 100 0 - 6.1-14.2 H ARG 78 - HA GLU 81 far 0 83 0 - 8.3-10.2 H ARG 78 - HA GLU 381 far 0 83 0 - 9.7-16.1 Violated in 2 structures by 0.02 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 3.5-5.0 338/3.6=82, 336/3.0=70, 353/2917=66, 2903/5.4=46...(6) H MET 83 - HA GLU 381 far 2 90 3 - 5.4-15.8 Violated in 4 structures by 0.02 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 4.36 A increased from 3.87 A): 2 out of 17 assignments used, quality = 1.00: H GLN 82 + HB3 GLU 81 OK 100 100 100 100 3.2-4.3 4.6=84, 2914/2.9=66, 335/2920=65, 2911/2.9=47...(11) H GLU 114 + HB3 GLU 113 OK 28 28 100 100 3.0-4.4 4.2=100 H GLU 85 - HB3 GLU 81 poor 14 85 28 62 3.4-6.4 2916/3.0=29, 385/6.0=28, 356/7.3=17, 2905/5.8=9 H GLN 82 - HB2 ARG 74 far 4 85 5 - 4.2-11.1 HE21 GLN 71 - HB3 GLU 381 far 2 97 3 - 3.5-22.4 H GLU 114 - HB3 GLU 413 far 1 28 3 - 4.8-17.2 H GLU 85 - HB2 ARG 74 far 0 67 0 - 5.6-11.6 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 6.4-12.2 H LEU 118 - HB3 GLU 413 far 0 33 0 - 7.1-18.6 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.3-9.4 H GLN 82 - HB3 GLU 381 far 0 100 0 - 7.3-19.8 H GLU 85 - HB3 GLU 381 far 0 85 0 - 7.7-17.3 H ALA 43 - HB2 ARG 74 far 0 85 0 - 8.5-11.4 HE21 GLN 71 - HB3 GLU 81 far 0 97 0 - 8.8-20.0 H ALA 42 - HB2 ARG 74 far 0 61 0 - 9.4-13.1 H GLU 114 - HB3 GLU 81 far 0 73 0 - 9.7-15.4 H GLU 85 - HB3 GLU 413 far 0 34 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.6 4.0=88, 2921/1.8=75, 1051/2.9=61, 2912/2.9=52...(14) H GLU 81 - HB2 ARG 74 far 0 85 0 - 4.7-11.6 H GLU 81 - HB3 GLU 381 far 0 100 0 - 9.6-20.1 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.7-3.6 4.0=87, 2920/1.8=74, 1051/2.9=61, 2912/2.9=52...(14) H GLU 81 - HB2 GLU 381 far 0 100 0 - 8.3-19.1 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 1 out of 18 assignments used, quality = 0.39: H GLU 114 + HB2 GLU 113 OK 39 42 98 95 2.6-3.5 4.2=63, 1280/1.8=59, 536/4.0=34, 1277/6.1=15...(10) H GLN 82 - HB2 GLU 81 far 5 100 5 - 4.0-4.6 H GLU 114 - HB3 GLU 360 far 3 68 5 - 3.1-17.8 HE21 GLN 71 - HB2 GLU 381 far 2 97 3 - 1.8-21.9 H GLU 85 - HB2 GLU 81 far 2 85 3 - 4.2-6.9 H GLU 114 - HB2 GLU 413 far 0 42 0 - 5.4-17.9 H LEU 118 - HB3 GLU 360 far 0 77 0 - 5.6-18.4 H GLN 82 - HB2 GLU 381 far 0 100 0 - 5.8-18.7 H GLU 85 - HB2 GLU 381 far 0 85 0 - 6.4-16.3 HE21 GLN 71 - HB2 GLU 81 far 0 97 0 - 7.1-19.9 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.8-8.9 H GLU 85 - HB2 GLU 113 far 0 50 0 - 8.8-12.9 H LEU 118 - HB2 GLU 413 far 0 49 0 - 8.9-19.6 H GLU 85 - HB2 GLU 413 far 0 50 0 - 9.0-19.6 H LEU 118 - HB3 GLU 60 far 0 77 0 - 9.6-16.4 H ALA 43 - HB2 GLU 381 far 0 100 0 - 9.6-26.1 H GLU 114 - HB3 GLU 60 far 0 68 0 - 9.6-16.9 H GLU 114 - HB2 GLU 81 far 0 73 0 - 9.8-15.7 Violated in 9 structures by 0.12 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 + QB GLN 82 far 0 90 0 - 10.0-13.3 Violated in 20 structures by 6.62 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.3-4.5 5.4=100 HA TRP 72 - HA GLN 371 far 0 58 0 - 7.1-17.7 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 5 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 99 1.8-3.8 272=83, 2624/1.8=71, 275/2.5=64, 225/2626=35...(9) H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.9-7.1 H ARG 74 - QG GLN 82 far 0 76 0 - 8.4-10.5 H GLN 71 - QG GLN 382 far 0 85 0 - 9.4-18.5 H GLN 71 - QG GLN 82 far 0 85 0 - 9.9-14.0 Violated in 1 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 15 assignments used, quality = 0.95: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 39 99 40 99 3.7-5.0 385=94, 356/3.6=36, 360/381=36, 355/6.7=17...(7) HE21 GLN 71 - HA GLN 71 far 0 59 0 - 4.5-5.6 H ALA 43 - HA GLN 71 far 0 58 0 - 6.4-8.5 H GLN 82 - HA GLN 371 far 0 49 0 - 6.6-19.0 H GLU 85 - HA LEU 89 far 0 79 0 - 6.7-8.8 HE21 GLN 71 - HA GLN 382 far 0 100 0 - 7.2-23.7 H ALA 42 - HA GLN 371 far 0 54 0 - 7.5-24.1 H GLN 82 - HA GLN 382 far 0 92 0 - 7.6-20.6 H GLU 85 - HA GLN 382 far 0 99 0 - 7.9-18.7 H ALA 42 - HA GLN 71 far 0 54 0 - 8.2-10.4 H GLN 82 - HA GLN 71 far 0 49 0 - 8.3-14.8 H ALA 43 - HA GLN 371 far 0 58 0 - 8.4-21.9 H GLU 85 - HA GLN 371 far 0 56 0 - 8.5-17.2 H GLU 85 - HA LEU 389 far 0 79 0 - 9.5-16.3 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.3-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 71 76 100 94 1.8-3.7 1056=61, 3.0/305=49, 347/4.3=41, 335/7.1=14...(11) H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.7-7.8 H GLU 85 - QG GLN 82 far 0 100 0 - 4.9-6.6 H ALA 42 - HG3 GLN 371 far 0 100 0 - 6.4-23.0 H GLN 82 - QG GLN 382 far 0 76 0 - 7.1-19.1 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.1-10.3 H ALA 43 - HG3 GLN 371 far 0 93 0 - 7.2-20.5 H GLU 85 - QG GLN 382 far 0 100 0 - 7.6-17.7 H GLN 82 - HG3 GLN 371 far 0 75 0 - 7.9-20.3 HE21 GLN 71 - QG GLN 382 far 0 98 0 - 8.6-21.5 H GLU 85 - HG3 GLN 371 far 0 100 0 - 8.9-18.1 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: H SER 79 + HA GLN 82 far 0 100 0 - 5.3-7.6 H SER 79 + HA GLN 371 far 0 59 0 - 8.2-18.9 H SER 79 + HA GLN 71 far 0 59 0 - 8.9-13.5 Violated in 20 structures by 3.38 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.56 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.82: H SER 79 + QG GLN 82 OK 82 100 98 84 3.3-4.7 1031=61, 320/4.3=44, 3.7/1354=13, 1034/8.0=12 H SER 79 - QG GLN 382 far 0 100 0 - 9.2-19.3 Violated in 3 structures by 0.01 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.81: H PHE 92 + HA LEU 89 OK 81 82 100 100 3.0-5.1 4.0/1386=69, 406/3.6=61, 3158/5.4=41, 413/6.9=37...(13) H PHE 92 - HA LEU 389 far 4 82 5 - 4.7-13.2 Violated in 1 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 4.44 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 1.8-4.5 2.1/4122=99, 3.1/4123=76, 2.1/1635=75, 3067/1636=67...(27) QD2 LEU 73 - QE MET 383 far 0 100 0 - 5.1-8.3 Violated in 1 structures by 0.01 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.93: QD2 LEU 73 + QB LEU 84 OK 90 95 95 100 2.2-4.4 3067/2.3=64, ~2997=44, 1082/3.1=39, 1782=37...(34) QD2 LEU 73 + QB LEU 384 OK 35 95 38 98 2.6-8.7 ~4312=57, 3065/2999=53, 4186/3117=24, 1785/3008=21...(25) Violated in 0 structures by 0.00 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 5.47 A increased from 4.38 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 73 + QB LEU 84 OK 99 99 100 100 2.5-5.8 1923/2.5=89, 2997/2.3=77, 2.1/2938=71, ~3067=67...(32) QD1 LEU 73 + QB LEU 384 OK 52 99 53 99 2.7-8.4 ~3067=76, 4280/3114=46, 2993/2.5=39, 2.1/2938=27...(22) ?HB3 LEU 73 - QB LEU 84 poor 11 39 53 54 3.4-7.0 1777/2938=14, 2969/6.2=11, 2940/2.5=10, 2955/6.8=9...(10) QD2 LEU 62 - QB LEU 84 far 7 96 8 - 5.8-8.3 HB3 ARG 44 - QB LEU 84 far 2 81 3 - 5.7-11.3 ?HB3 LEU 73 - QB LEU 384 far 2 39 5 - 5.7-12.5 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 6.7-9.2 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 8.2-15.3 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 2.0-4.5 3115/3123=83, 1923=75, 2997/4.0=58, 1081/3.0=46...(27) QD1 LEU 73 + HA LEU 384 OK 23 99 25 93 3.7-7.3 4278/3128=57, 4280/3124=38, 2993/3.6=26, 2997/3.8=17...(13) ?HB3 LEU 73 - HA LEU 84 poor 13 39 80 43 3.4-5.9 1777/2941=10, 2969/6.1=8, 2955/6.3=7, 2972/5.3=6...(10) QD2 LEU 62 - HA LEU 384 far 0 96 0 - 7.0-10.8 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.0-9.5 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 7.1-10.1 HB3 ARG 44 - HA LEU 384 far 0 81 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 1.2-3.1 2.1/1923=72, 3133/3123=70, 1082/3.0=70, 3067/4.0=70...(27) QD2 LEU 73 + HA LEU 384 OK 34 99 35 97 3.9-7.6 4186/3123=79, 2938/2.5=26, 1930/1923=25, 3134/3124=21...(14) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 4.1-17.5 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 6.1-9.8 HB2 MET 83 - HG2 MET 383 far 0 100 0 - 6.3-14.7 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 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 83 far 0 65 0 - 6.6-8.9 QB GLU 85 - HG2 MET 383 far 0 65 0 - 7.1-17.9 HG3 MET 83 - HG2 MET 383 far 0 100 0 - 8.1-15.9 QB GLN 71 - HG2 MET 383 far 0 98 0 - 8.5-18.0 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.5-13.2 QB GLU 67 - HG2 MET 383 far 0 63 0 - 9.5-19.9 QB GLN 71 - HG2 MET 83 far 0 98 0 - 9.7-12.5 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 7 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 6.4-10.5 HB3 MET 83 - HG2 MET 383 far 0 100 0 - 6.5-15.6 HB3 LEU 87 - HG2 MET 383 far 0 63 0 - 8.8-14.6 QB GLN 91 - HG2 MET 83 far 0 76 0 - 9.8-13.5 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 6 assignments used, quality = 0.83: HB3 ARG 78 + HG2 MET 83 OK 83 85 100 97 2.1-4.3 1645/3.3=65, 2953/1.8=61, 1.8/2780=43, 2823=41...(8) ?HB3 LEU 73 - HG2 MET 83 far 3 56 5 - 4.0-7.2 HG3 ARG 70 - HG2 MET 383 far 0 85 0 - 5.6-19.4 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 8.6-12.7 HB3 ARG 78 - HG2 MET 383 far 0 85 0 - 8.7-17.1 Violated in 2 structures by 0.01 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 1 out of 17 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.4 3.3=100 QB LEU 84 - HG2 MET 383 far 7 93 8 - 4.0-13.2 QD LYS 80 - HG2 MET 383 lone 0 63 33 0 2.7-17.1 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 4.3-6.7 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 4.8-8.6 QB LEU 84 - HG2 MET 83 far 0 93 0 - 5.3-7.3 QD LYS 80 - HG2 MET 83 far 0 63 0 - 5.5-9.7 QE MET 83 - HG2 MET 383 far 0 100 0 - 5.6-12.4 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 5.7-9.0 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 6.1-18.8 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 7.2-20.3 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 7.3-12.3 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 7.4-16.1 HG2 ARG 78 - HG2 MET 383 far 0 100 0 - 9.0-19.1 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.19 A increased from 4.88 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 3.2-5.0 1636/3.3=96, 3004/2.9=95, 1074/1068=69, 3025/4.9=69...(12) QD1 LEU 87 + HG2 MET 83 OK 41 100 43 97 4.6-8.3 3097/4.9=54, 3123/6.3=47, 3133/2949=44, 6.9/3058=26...(11) ?HB3 LEU 73 - HG2 MET 83 poor 13 95 23 62 4.0-7.2 2954/1.8=22, 2968/2.9=21, 1932/2949=19, 2962/2.9=17 QD1 LEU 84 - HG2 MET 383 lone 5 100 38 13 3.4-11.1 2.3/3005=6, 3002=3, 2954/1.8=3, 2962/3.0=1 QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 6.9-11.9 Violated in 1 structures by 0.01 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.50 A increased from 5.23 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 2.8-5.6 2956/1.8=95, 2937/3.3=82, 2964/2.9=82, 2973/3.8=79...(30) QD2 LEU 73 - HG2 MET 383 far 10 100 10 - 5.5-10.9 Violated in 2 structures by 0.01 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 5.8-11.7 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 6.6-9.4 HG2 MET 83 - HG3 MET 383 far 0 100 0 - 8.1-15.9 HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 8.4-14.6 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 13 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.6-3.4 3.3=100 HG LEU 86 - HG3 MET 83 far 8 60 13 - 3.5-7.0 HG2 ARG 78 - HG3 MET 83 far 2 99 3 - 4.2-7.2 QB LEU 84 - HG3 MET 83 far 2 81 3 - 3.8-7.1 QB LEU 84 - HG3 MET 383 far 2 81 3 - 4.2-14.0 QE MET 83 - HG3 MET 383 far 0 100 0 - 5.4-11.3 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 5.4-8.4 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 6.6-17.4 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 6.8-9.3 HG LEU 86 - HG3 MET 383 far 0 60 0 - 7.9-17.3 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 8.1-18.9 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 8.5-15.0 HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 8.6-17.7 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 7 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 ?HB3 LEU 73 - HG3 MET 83 far 5 40 13 - 3.5-6.0 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 5.3-10.5 HB3 MET 83 - HG3 MET 383 far 0 100 0 - 7.0-14.0 HB3 LEU 87 - HG3 MET 383 far 0 63 0 - 9.1-13.9 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.80 A increased from 4.52 A): 1 out of 6 assignments used, quality = 0.82: HB3 ARG 78 + HG3 MET 83 OK 82 85 98 100 1.6-4.9 2946/1.8=92, 1645/3.3=76, ~2780=50, ~277=25...(8) HG3 ARG 70 - HG3 MET 383 far 11 85 13 - 4.6-20.2 HB3 ARG 78 - HG3 MET 383 far 0 85 0 - 8.1-15.6 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 8.2-11.7 Violated in 2 structures by 0.01 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + HG3 MET 83 OK 97 100 98 100 1.7-5.2 1636/3.3=90, 3004/2.9=89, 3025/4.9=59, 1074/2981=51...(15) ?HB3 LEU 73 + HG3 MET 83 OK 35 95 58 65 3.5-6.0 2968/2.9=20, 1932/2956=20, 2962/2.9=16, 1918/2955=14...(7) QD1 LEU 87 + HG3 MET 83 OK 24 100 25 98 4.1-7.4 3097/4.9=46, 3133/2956=46, 3115/2955=41, 3123/6.3=39...(12) QD1 LEU 84 - HG3 MET 383 lone 5 100 38 13 3.1-11.6 2997/2955=5, ~3005=4, 3002/1.8=3 QD1 LEU 87 - HG3 MET 383 far 0 100 0 - 6.6-11.0 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.7-5.7 2.1/2956=89, 1635/3.3=76, ~4122=69, 2963/2.9=64...(31) ?HB3 LEU 73 + HG3 MET 83 OK 21 39 90 60 3.5-6.0 1777/2956=19, 2969/2.9=15, 1635/3.3=12, 2963/2.9=12...(8) QD1 LEU 73 - HG3 MET 383 poor 14 100 33 42 4.7-9.0 2939/6.7=11, 2993/8.8=9, 1081/5.0=8, 2997/7.6=8...(8) HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 7.4-13.2 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HG3 MET 83 OK 95 100 95 100 2.2-5.3 2937/3.3=65, 2973/2971=65, 3068/3056=65, 2964/2.9=65...(29) QD2 LEU 73 - HG3 MET 383 far 2 100 3 - 5.1-10.0 Violated in 4 structures by 0.10 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 5.2-9.8 HG3 GLU 81 - HB3 MET 383 far 0 100 0 - 6.2-17.3 HB2 MET 83 - HB3 MET 383 far 0 100 0 - 6.4-13.2 HG3 GLU 67 - HB3 MET 383 far 0 57 0 - 9.1-20.7 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 9 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLN 71 - HB3 MET 383 far 0 98 0 - 6.3-16.5 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.5-7.8 HG3 MET 83 - HB3 MET 383 far 0 100 0 - 7.0-14.0 QG GLU 90 - HB3 MET 83 far 0 97 0 - 7.3-12.5 QB GLU 85 - HB3 MET 383 far 0 65 0 - 7.4-16.9 QB GLU 67 - HB3 MET 383 far 0 63 0 - 8.0-18.4 QG GLU 90 - HB3 MET 383 far 0 97 0 - 9.0-19.6 QB GLN 71 - HB3 MET 83 far 0 98 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB3 MET 83 far 2 100 3 - 4.9-9.5 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 6.4-11.0 HG2 MET 83 - HB3 MET 383 far 0 100 0 - 6.5-15.6 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 7.3-13.0 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.50 A increased from 5.31 A): 2 out of 6 assignments used, quality = 0.94: ?HB3 LEU 73 + HB3 MET 83 OK 87 100 88 100 2.6-6.2 1898/2.9=89, 1894/2964=88, 1895/2963=76, 1897/4.2=44...(7) QD2 LEU 87 + HB3 MET 83 OK 56 93 65 92 3.2-7.4 3134/2964=44, 3124/6.1=31, 3110/2963=30, 3114/6.2=26...(10) QD2 LEU 87 - HB3 MET 383 poor 13 93 40 35 5.4-8.4 3114/5.8=19, 3124/6.1=14, 3109/7.2=3, 4224/8.1=3 QD2 LEU 68 - HB3 MET 83 far 0 87 0 - 8.5-13.6 QD2 LEU 68 - HB3 MET 383 far 0 87 0 - 9.4-17.5 Violated in 1 structures by 0.02 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 MET 83 far 15 100 15 - 4.0-7.2 QD2 LEU 87 + HG2 MET 83 far 0 93 0 - 5.6-7.8 QD2 LEU 87 + HG2 MET 383 far 0 93 0 - 5.8-9.9 Violated in 17 structures by 0.55 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.5-3.6 3004/1.8=95, 1636/4.2=66, 3025/4.3=59, 1074/3.8=53...(15) QD1 LEU 87 + HB3 MET 83 OK 38 100 40 95 2.8-7.0 3115/2963=45, 3097/4.3=44, 3133/2964=39, 3123/6.1=33...(11) ?HB3 LEU 73 + HB3 MET 83 OK 29 95 50 60 2.6-6.2 2968/1.8=20, 1932/2964=18, 2954/2.9=17, 1918/2963=15...(6) QD1 LEU 84 - HB3 MET 383 lone 2 100 23 9 3.2-10.1 ~3005=3, 3002/3.0=2, 2954/3.0=2, ~2976=2 QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 5.8-10.5 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.98 A increased from 4.69 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.3-5.3 2.1/2964=82, 1635/4.2=59, 2969/1.8=59, ~2970=58...(28) QD1 LEU 73 - HB3 MET 383 poor 20 99 20 - 4.7-7.9 ?HB3 LEU 73 - HB3 MET 83 poor 14 39 65 57 2.6-6.2 1777/2964=17, 2969/1.8=15, 2955/2.9=13, 1635/4.2=11...(7) HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 6.8-11.6 Violated in 5 structures by 0.06 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.5-4.7 2973/3.0=71, 2970/1.8=70, 2956/2.9=64, 2.1/2963=60...(24) QD2 LEU 73 - HB3 MET 383 far 2 99 3 - 5.2-9.7 Violated in 1 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 8 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 MET 83 poor 8 40 20 - 1.9-5.5 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 4.9-9.3 HB3 MET 83 - HB2 MET 383 far 0 100 0 - 6.4-13.2 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 7.5-11.7 QB GLN 91 - HB2 MET 383 far 0 76 0 - 9.2-15.0 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 9 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 0 65 0 - 6.3-7.9 HG3 MET 83 - HB2 MET 383 far 0 100 0 - 6.7-13.2 QB GLN 71 - HB2 MET 383 far 0 98 0 - 6.7-16.2 QB GLU 85 - HB2 MET 383 far 0 65 0 - 7.7-15.5 QB GLU 67 - HB2 MET 383 far 0 63 0 - 7.8-17.8 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.2-11.6 QG GLU 90 - HB2 MET 383 far 0 97 0 - 8.8-18.5 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.2-10.9 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 7 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 1.8-2.8 3004=85, 1636/2977=79, 3025/1078=72, 1074/3.8=57...(13) QD1 LEU 87 + HB2 MET 83 OK 52 100 55 95 3.2-6.3 3097/4.3=47, 3115/2969=41, 3133/2970=38, 3123/6.1=36...(10) ?HB3 LEU 73 + HB2 MET 83 OK 42 95 75 58 1.9-5.5 2954/2.9=18, 1932/2970=17, 2962/1.8=16, 1918/2969=13...(6) QD1 LEU 84 - HB2 MET 383 far 15 100 15 - 4.7-9.2 QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 6.1-9.4 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.6-4.1 2.1/2970=78, 2963/1.8=72, 1635/2977=67, ~2964=64...(28) ?HB3 LEU 73 + HB2 MET 83 OK 21 39 98 55 1.9-5.5 1777/2970=17, 2955/2.9=14, 2963/1.8=12, 1635/2977=11...(7) QD1 LEU 73 - HB2 MET 383 poor 11 99 23 49 4.8-7.5 2997/3004=18, 2939/5.8=12, 2993/8.1=10, 1081/1078=10...(6) HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 6.9-12.1 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.5-4.1 2964/1.8=85, 2973/3.0=80, 2956/2.9=73, 2937/2977=68...(24) QD2 LEU 73 - HB2 MET 383 far 0 100 0 - 6.1-8.9 Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.99: HG3 MET 83 + HA MET 83 OK 99 100 100 99 2.0-3.7 3.8=83, 3.3/1640=41, 2981/3.0=38, ~1068=31...(13) QB GLU 85 - HA MET 83 far 0 65 0 - 5.3-6.6 QB GLU 85 - HA MET 383 far 0 65 0 - 5.9-17.1 QG GLU 90 - HA MET 83 far 0 97 0 - 6.6-11.0 QB GLU 67 - HA MET 383 far 0 63 0 - 7.5-19.4 QB GLN 71 - HA MET 383 far 0 98 0 - 8.0-18.4 QG GLU 90 - HA MET 383 far 0 97 0 - 8.1-20.2 HG3 MET 83 - HA MET 383 far 0 100 0 - 9.0-15.8 Violated in 2 structures by 0.01 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.50 A increased from 4.62 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 2.7-5.4 1924=99, 2.1/2973=97, 1073/3.0=70, 2963/3.0=68...(23) ?HB3 LEU 73 - HA MET 83 poor 13 39 58 60 3.9-7.5 1777/2973=19, 2969/3.0=15, 2955/2971=14, 2963/3.0=12...(7) QD1 LEU 73 - HA MET 383 far 10 99 10 - 5.3-9.2 HB3 ARG 44 - HA MET 83 far 0 81 0 - 7.2-13.4 QD2 LEU 62 - HA MET 383 far 0 96 0 - 9.4-14.4 QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.8-12.8 Violated in 8 structures by 0.06 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 4.24 A increased from 3.99 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 2.5-4.2 1784=79, 3068/3062=64, 2964/3.0=52, 2970/3.0=48...(24) QD2 LEU 73 - HA MET 383 far 0 100 0 - 5.5-10.3 Violated in 0 structures by 0.00 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HA MET 83 far 9 93 10 - 3.9-7.5 Violated in 20 structures by 1.75 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.91: QD2 LEU 86 + HA MET 83 OK 91 98 100 93 1.6-3.0 2.1/3062=73, 1098/382=46, 1090/6.9=18, 2.1/2976=16...(6) ?HB3 LEU 73 - HA MET 83 far 15 100 15 - 3.9-7.5 QG2 VAL 77 - HA MET 83 poor 7 95 25 28 3.9-7.9 1730/1640=25, 1732/3.0=4 QG1 VAL 77 - HA MET 83 far 0 100 0 - 5.0-9.5 QG1 VAL 77 - HA MET 383 far 0 100 0 - 6.5-11.6 QD2 LEU 86 - HA MET 383 far 0 98 0 - 7.1-13.4 QG2 VAL 77 - HA MET 383 far 0 95 0 - 7.5-13.0 QG1 VAL 88 - HA MET 383 far 0 99 0 - 8.2-13.7 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 4.35 A increased from 3.48 A): 3 out of 13 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 3.8-4.3 1640=100, 2977/3.0=74, 3.3/2971=70, 1648/3.0=69...(14) HB2 LEU 86 + HA MET 83 OK 58 96 65 93 3.3-5.7 3.1/3062=66, 3.1/2975=61, 3.9/382=50 HG LEU 86 + HA MET 83 OK 55 60 95 97 1.6-4.9 2.1/3062=79, 2.1/2975=74, 5.3/382=36, 3066/2973=18 QB LEU 84 - HA MET 383 poor 10 81 33 39 2.7-12.8 3055/3062=13, 3009/382=11, 2938/1784=10, 2939/1924=7 QB LEU 84 - HA MET 83 far 0 81 0 - 5.2-5.6 HG2 ARG 78 - HA MET 83 far 0 99 0 - 5.5-9.3 QE MET 83 - HA MET 383 far 0 100 0 - 6.2-12.7 HB3 ARG 74 - HA MET 83 far 0 81 0 - 6.7-10.7 HG LEU 86 - HA MET 383 far 0 60 0 - 6.7-17.7 HB2 LEU 86 - HA MET 383 far 0 96 0 - 6.8-19.5 HB3 ARG 74 - HA MET 383 far 0 81 0 - 8.6-17.1 HB3 GLU 41 - HA MET 83 far 0 85 0 - 9.7-16.3 QB ARG 48 - HA MET 83 far 0 99 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 13 assignments used, quality = 0.99: QE MET 83 + HB2 MET 83 OK 99 100 100 99 1.6-2.6 4124=73, 1636/3004=52, 1640/3.0=46, 1648/3.8=41...(13) HG LEU 86 - HB2 MET 83 far 8 60 13 - 3.4-7.1 QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.4-5.1 QB LEU 84 - HB2 MET 383 far 0 81 0 - 4.6-11.4 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 4.9-7.9 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.0-7.6 HG LEU 86 - HB2 MET 383 far 0 60 0 - 5.5-15.7 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.7-8.3 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 6.2-17.4 QE MET 83 - HB2 MET 383 far 0 100 0 - 6.9-10.4 HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 7.6-14.5 HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 8.4-17.2 HB3 GLU 41 - HB2 MET 83 far 0 85 0 - 9.6-14.7 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 3.1-3.6 3.6=100 H LEU 84 - HA MET 383 far 0 100 0 - 4.7-15.3 H ARG 78 - HA MET 83 far 0 85 0 - 6.1-8.6 H ARG 78 - HA MET 383 far 0 85 0 - 7.8-15.5 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.8-2.9 3.0=100 H MET 83 - HA MET 383 far 0 87 0 - 6.4-16.3 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 5.20 A increased from 4.63 A): 2 out of 4 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 2.3-5.5 4.9=100 H ARG 78 + HG3 MET 83 OK 31 85 40 91 3.1-7.1 4.1/2953=63, 1025/3.3=48, 2983/1.8=33, ~272=21 H LEU 84 - HG3 MET 383 far 2 100 3 - 5.7-14.2 H ARG 78 - HG3 MET 383 far 0 85 0 - 6.1-14.8 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.66 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 1.8-4.5 1068/1.8=89, 3.0/2971=83, 5.0=78, 1648/3.3=71...(15) H MET 83 - HG3 MET 383 far 0 97 0 - 7.1-14.8 Violated in 0 structures by 0.00 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.50 A increased from 5.38 A): 1 out of 4 assignments used, quality = 0.82: H GLN 82 + HG2 MET 83 OK 82 92 90 99 3.5-6.2 347/1068=89, 1646/3.3=43, 1056/7.4=35, 1061/2.9=35...(7) H GLU 85 - HG2 MET 83 poor 20 99 20 - 5.7-7.6 H GLN 82 - HG2 MET 383 far 7 92 8 - 5.4-17.0 H GLU 85 - HG2 MET 383 far 0 99 0 - 6.2-17.0 Violated in 11 structures by 0.17 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 5.33 A increased from 4.74 A): 2 out of 4 assignments used, quality = 0.99: H LEU 84 + HG2 MET 83 OK 97 97 100 100 3.7-5.4 4.9=100 H ARG 78 + HG2 MET 83 OK 75 97 80 97 3.8-6.1 4.1/2946=73, 1025/3.3=55, 4.1/2780=55, ~272=23 H LEU 84 - HG2 MET 383 far 10 97 10 - 5.1-15.8 H ARG 78 - HG2 MET 383 far 0 97 0 - 6.5-14.8 Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.4-4.2 1068=100, 2981/1.8=60, 1648/3.3=52, ~2971=45...(13) H MET 83 - HG2 MET 383 far 0 100 0 - 6.0-16.4 Violated in 2 structures by 0.03 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.2-4.3 4.3=96, 1078/1.8=91, 353/3.8=61, ~3000=33...(17) H ARG 78 - HB3 MET 83 far 14 97 15 - 4.4-6.7 H LEU 84 - HB3 MET 383 far 0 97 0 - 5.3-14.8 H ARG 78 - HB3 MET 383 far 0 97 0 - 7.5-14.0 Violated in 2 structures by 0.02 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 3.8=100 H MET 83 - HB3 MET 383 far 0 97 0 - 7.3-15.6 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 4 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 1.9-3.9 4.3=98, 2985/1.8=75, 348/3.8=64, 3025/3004=59...(16) H ARG 78 - HB2 MET 83 far 15 85 18 - 4.5-6.8 H LEU 84 - HB2 MET 383 far 0 100 0 - 6.9-13.3 H ARG 78 - HB2 MET 383 far 0 85 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.3 3.8=100 H MET 83 - HB2 MET 383 far 0 100 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 5.40 A increased from 4.54 A): 2 out of 6 assignments used, quality = 0.95: HA LYS 80 + HB3 MET 83 OK 82 100 83 99 2.2-7.3 4127/4.2=78, 2903/3.8=69, 2991/1.8=48, 2904/4.3=45...(10) HA LEU 84 + HB3 MET 83 OK 71 71 100 100 3.7-5.6 3.0/2985=88, ~1078=76, 6.1=70, ~2987=66...(13) HA LEU 84 - HB3 MET 383 far 2 71 3 - 5.5-13.0 HA LYS 80 - HB3 MET 383 lone 0 100 25 2 4.4-15.0 HA ARG 66 - HB3 MET 383 far 0 96 0 - 7.1-15.2 HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.6-10.7 Violated in 1 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 6 assignments used, quality = 0.91: HA LYS 80 + HB2 MET 83 OK 71 100 73 98 2.4-6.5 1639/2977=66, 2861/3004=52, 2903/3.8=50, 2904/1078=35...(9) HA LEU 84 + HB2 MET 83 OK 70 71 100 100 3.6-4.7 3.0/1078=79, 4.0/3004=57, ~2985=48, 2.5/3000=44...(12) HA LYS 80 - HB2 MET 383 far 2 100 3 - 5.0-13.6 HA ARG 66 - HB2 MET 83 far 0 96 0 - 7.0-10.2 HA LEU 84 - HB2 MET 383 far 0 71 0 - 7.1-11.5 HA ARG 66 - HB2 MET 383 far 0 96 0 - 7.9-14.5 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 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 far 15 100 15 - 3.2-5.5 QD1 LEU 87 - HG LEU 384 poor 9 100 23 42 1.7-9.2 3115/2993=14, 3117/2.5=9, ~3114=8, 2.1/4224=4...(10) ?HB3 LEU 73 - HG LEU 84 far 2 95 3 - 2.4-7.3 QD1 LEU 84 - HG LEU 384 far 0 100 0 - 4.3-8.5 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 7.5-10.7 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 8.7-11.2 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 9.2-12.8 QD2 LEU 89 - HG LEU 384 far 0 99 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.67: QD1 LEU 73 + HG LEU 84 OK 50 100 50 99 2.6-5.7 2997/2.1=72, 1923/3.7=41, ~3067=39, 1081/3022=28...(23) QD1 LEU 73 + HG LEU 384 OK 34 100 43 80 1.5-9.7 ~3067=44, 2997/2.1=21, 2939/2.5=11, ~2938=10...(14) ?HB3 LEU 73 - HG LEU 84 far 4 39 10 - 2.4-7.3 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 6.0-12.1 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 8.0-10.6 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 8.6-12.3 HB3 ARG 44 - HG LEU 384 far 0 89 0 - 9.6-18.3 Violated in 8 structures by 0.13 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.70 A increased from 2.40 A): 2 out of 18 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 87 93 98 96 1.7-3.2 1636=76, 4.2/3004=21, 1635/2997=18, 1639/2861=17...(17) ?HB3 LEU 73 - QD1 LEU 84 poor 8 28 28 - 1.7-4.4 HG2 ARG 70 - QD1 LEU 384 far 5 92 5 - 3.0-11.1 HB2 LEU 86 - QD1 LEU 384 far 2 100 3 - 3.2-13.4 HG2 ARG 70 - QD1 LEU 84 far 2 92 3 - 3.3-5.6 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 4.4-11.3 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 4.5-5.6 QE MET 83 - QD1 LEU 384 far 0 93 0 - 4.8-7.8 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 4.8-7.3 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.7-7.8 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 6.3-13.2 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 6.3-8.2 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 8.4-11.1 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 8.9-11.0 HG LEU 89 - QD1 LEU 384 far 0 63 0 - 9.1-14.1 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 14 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 74 - QD1 LEU 84 far 11 73 15 - 2.1-6.1 HG LEU 86 - QD1 LEU 384 far 7 90 8 - 2.8-13.1 HG LEU 87 - QD1 LEU 84 far 5 95 5 - 2.6-5.8 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 3.5-8.9 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.0-7.2 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 4.3-8.5 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 5.8-9.9 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 7.1-11.7 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 7.3-10.8 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 8.1-13.8 HB3 GLU 41 - QD1 LEU 384 far 0 68 0 - 8.4-17.6 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 9.5-12.6 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.85 A increased from 3.24 A): 1 out of 2 assignments used, quality = 0.97: HA ARG 70 + QD1 LEU 84 OK 97 98 100 99 1.7-3.7 3.9/2574=49, 2688/4315=40, 2.5/2573=39, 2687/3006=38...(16) HA ARG 70 - QD1 LEU 384 far 5 98 5 - 4.0-8.8 Violated in 4 structures by 0.03 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 8 assignments used, quality = 0.66: QD1 LEU 73 + QD1 LEU 84 OK 66 100 70 95 1.3-3.8 2.1/3067=34, 1635/1636=25, 2993/2.1=19, 1918=19...(25) QD1 LEU 73 - QD1 LEU 384 poor 19 100 43 45 1.7-6.7 2993/2.1=13, 1918=8, 2.1/3067=7, 4280/3109=6...(11) ?HB3 LEU 73 - QD1 LEU 84 poor 11 39 28 - 1.7-4.4 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 5.7-9.0 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 7.1-13.5 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.7-9.4 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 8.0-10.3 Violated in 3 structures by 0.12 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 4.67 A increased from 3.74 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 86 + QB LEU 84 OK 98 100 100 99 3.2-5.0 1090/1087=57, 3049/3117=50, 3077/3009=43, 2975/5.4=41...(13) QD2 LEU 86 + QB LEU 384 OK 47 100 48 98 1.8-10.5 3.1/2999=85, 4.0/3008=60, 3049/3117=20, 3077/3009=20...(14) QG1 VAL 88 + QB LEU 84 OK 46 95 55 88 3.6-5.8 2.1/3001=38, 4.0/3015=36, 6.6/3011=19, 6.6/3117=18...(9) ?HB3 LEU 73 - QB LEU 84 poor 20 100 20 - 3.4-7.0 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 5.4-8.3 QG2 VAL 77 - QB LEU 384 far 0 99 0 - 5.6-12.0 QG1 VAL 77 - QB LEU 384 far 0 98 0 - 5.6-11.5 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 6.7-8.4 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 6.8-9.1 Violated in 1 structures by 0.01 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 1 out of 9 assignments used, quality = 0.34: HB3 LEU 86 + QB LEU 384 OK 34 96 48 74 1.4-13.5 2.9/3008=39, 3063=23, 3.1/3055=10, 3.0/321=10...(10) ?HB3 LEU 73 - QB LEU 84 far 6 83 8 - 3.4-7.0 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 4.7-7.7 HB3 LEU 65 - QB LEU 84 far 0 100 0 - 4.9-9.5 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.6-7.1 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 7.1-12.1 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 8.1-11.2 HB3 LEU 93 - QB LEU 384 far 0 85 0 - 9.4-18.6 Violated in 16 structures by 8.08 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 5.12 A increased from 4.10 A): 1 out of 8 assignments used, quality = 0.76: HB2 MET 83 + QB LEU 84 OK 76 76 100 100 4.4-5.1 3004/2.3=98, 1078/3.1=90, 3.8/3014=62, ~2985=59...(18) HB2 MET 83 - QB LEU 384 poor 15 76 20 - 4.6-11.4 HG3 GLU 81 - QB LEU 84 far 0 76 0 - 5.9-7.3 HB VAL 77 - QB LEU 384 far 0 99 0 - 6.6-15.6 HB VAL 77 - QB LEU 84 far 0 99 0 - 7.4-11.8 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 7.5-11.5 HG3 GLU 113 - QB LEU 384 far 0 65 0 - 8.3-14.4 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 9.2-14.7 Violated in 2 structures by 0.02 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 2 out of 6 assignments used, quality = 0.41: HB2 LEU 87 + QB LEU 84 OK 26 81 33 99 3.6-6.4 3131/2.5=44, 3.1/3114=37, 3.1/3117=37, ~3123=35...(23) HB VAL 88 + QB LEU 84 OK 21 71 53 56 3.4-6.5 3.9/3015=29, 2.1/2998=14, 7.5/3011=11, 7.4/3117=10...(6) HB2 LEU 87 - QB LEU 384 far 10 81 13 - 4.0-11.9 HG2 GLU 67 - QB LEU 384 far 2 68 3 - 4.6-14.8 HB VAL 88 - QB LEU 384 far 0 71 0 - 6.7-9.6 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 6.8-12.1 Violated in 14 structures by 0.44 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.61: HB2 CYS 69 + QD1 LEU 84 OK 47 97 60 81 2.7-5.6 3005/2.3=27, 6.0/2996=24, 2563=22, 4.7/4321=22...(9) HG2 MET 83 + QD1 LEU 84 OK 27 100 28 99 3.2-5.0 3.3/1636=68, 2.9/3004=67, 1068/1074=40, 4.9/3025=38...(11) HG2 MET 83 - QD1 LEU 384 lone 3 100 23 11 3.4-11.1 2949/3067=5, 3005/2.3=3, 1.8/2954=2, 2948=1 HB2 CYS 69 - QD1 LEU 384 far 0 97 0 - 5.6-9.6 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 6.2-15.2 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 6.6-9.4 Violated in 15 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 - 4.9-8.5 HG2 GLU 67 + QD1 LEU 384 far 0 89 0 - 6.7-14.5 HG2 GLU 76 + QD1 LEU 384 far 0 57 0 - 7.4-10.7 HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 7.8-10.9 Violated in 20 structures by 2.90 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.82: HB2 MET 83 + QD1 LEU 84 OK 82 85 100 97 1.8-2.8 1078/3025=47, 2977/1636=42, 3.8/1074=33, 3000/2.3=29...(13) HB VAL 77 - QD1 LEU 84 far 0 97 0 - 4.5-8.3 HB2 MET 83 - QD1 LEU 384 far 0 85 0 - 4.7-9.2 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 5.2-12.1 HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.7-7.3 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 7.5-13.2 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 9.7-13.3 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.50 A increased from 5.17 A): 1 out of 4 assignments used, quality = 0.64: HB2 CYS 69 + QB LEU 84 OK 64 73 95 92 1.4-6.2 4.7/4249=66, 3002/2.3=53, ~2560=23, ~2556=13...(7) HG2 MET 83 - QB LEU 384 poor 7 87 33 23 4.0-13.2 2949/2938=12, 2948/3117=3, 3002/2.3=3, 3.8/2976=3 HG2 MET 83 - QB LEU 84 far 7 87 8 - 5.3-7.3 HB2 CYS 69 - QB LEU 384 far 4 73 5 - 5.7-10.6 Violated in 4 structures by 0.08 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.71: HD2 PRO 75 + QD1 LEU 84 OK 71 100 73 99 3.2-4.7 1.8/4315=65, 2.9/2697=48, 3.6/3007=42, 2683=36...(16) HB3 SER 79 - QD1 LEU 84 far 2 99 3 - 3.8-6.7 HA GLN 71 - QD1 LEU 384 far 2 68 3 - 3.3-11.4 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 5.0-7.7 HD2 PRO 75 - QD1 LEU 384 far 0 100 0 - 5.4-10.5 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 7.4-12.9 Violated in 11 structures by 0.32 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.59: HA PRO 75 + QD1 LEU 84 OK 59 99 60 99 2.5-6.0 2.2/2697=66, 3.6/3006=56, 1643/1636=53, 3.6/4315=49...(13) HA PRO 75 - QD1 LEU 384 far 0 99 0 - 7.1-10.8 Violated in 4 structures by 0.33 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.41: HA LEU 86 + QB LEU 384 OK 41 99 45 92 2.8-13.3 2.9/2999=78, 3.0/3009=18, 3.6/3011=13, 4.0/3055=12...(11) HA GLU 67 - QB LEU 84 far 7 93 8 - 3.9-9.6 HA GLU 67 - QB LEU 384 far 5 93 5 - 1.7-12.7 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.2-7.0 HA GLU 76 - QB LEU 84 far 0 100 0 - 8.3-11.2 HA GLU 76 - QB LEU 384 far 0 100 0 - 9.2-13.3 Violated in 17 structures by 7.15 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.35 A increased from 3.87 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + QB LEU 84 OK 99 99 100 100 3.8-4.6 383/2.5=67, 358/1087=67, 361/3.1=57, 3023/2.3=52...(21) H LEU 86 + QB LEU 384 OK 45 99 48 96 3.7-11.5 3.9/2999=66, 3.0/3008=66, 363/3011=14, 3080/3055=13...(13) HZ PHE 47 - QB LEU 84 far 2 90 3 - 4.9-8.7 HZ PHE 47 - QB LEU 384 far 0 90 0 - 5.3-13.0 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 7.7-10.9 HD1 TRP 72 - QB LEU 384 far 0 85 0 - 8.4-16.4 Violated in 1 structures by 0.01 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 5.15 A increased from 4.34 A): 2 out of 2 assignments used, quality = 0.98: H LEU 87 + QB LEU 84 OK 97 97 100 100 4.0-5.1 3017/2.5=84, 357/3012=60, 363/3009=51, 364/3015=46...(19) H LEU 87 + QB LEU 384 OK 45 97 48 99 2.7-11.0 3.6/3008=76, 4.6/2999=73, 4.7/3114=23, 363/3009=23...(15) Violated in 0 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 1.8-2.9 1087=91, 355/3.1=61, 3024/2.3=51, 3021/2.5=38...(16) H GLN 82 - QB LEU 84 far 11 73 15 - 4.1-5.6 HE21 GLN 71 - QB LEU 384 far 0 97 0 - 4.8-15.1 H GLU 85 - QB LEU 384 far 0 100 0 - 5.7-11.3 H GLN 82 - QB LEU 384 far 0 73 0 - 6.8-13.4 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 7.1-12.0 H ALA 43 - QB LEU 84 far 0 92 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.9 3.1=100 H LEU 84 - QB LEU 384 far 0 100 0 - 5.0-10.8 H ARG 78 - QB LEU 84 far 0 68 0 - 7.9-9.0 H ARG 78 - QB LEU 384 far 0 68 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.97 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.1-5.0 353/3.1=90, 1074/2.3=79, 356/3012=63, 3.8/3000=56...(13) H MET 83 - QB LEU 384 far 2 90 3 - 5.2-12.5 Violated in 0 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.95: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.5-5.4 3020/2.5=77, 372/5.3=45, 364/3011=43, 3098/3117=40...(14) H VAL 88 + QB LEU 384 OK 26 93 33 87 5.0-10.0 6.9/3008=38, 7.8/2999=30, 5.0/3114=23, 364/3011=20...(11) Violated in 2 structures by 0.02 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.2-4.0 383=86, 358/3.6=84, 361/3.0=70, 363/3017=62...(21) HZ PHE 47 - HA LEU 84 far 6 73 8 - 4.7-7.8 H LEU 86 - HA LEU 384 far 0 93 0 - 6.2-13.1 HZ PHE 47 - HA LEU 384 far 0 73 0 - 7.5-12.5 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.84: H LEU 87 + HA LEU 84 OK 84 85 100 99 2.8-3.9 4.7/3123=52, 363/383=45, 4.0/3131=44, 357/3.6=42...(16) H LEU 87 - HA LEU 384 far 4 85 5 - 4.8-11.3 Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 6 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.4-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 5.6-6.9 H GLU 85 - HA LEU 384 far 0 100 0 - 6.7-12.5 HE21 GLN 71 - HA LEU 384 far 0 97 0 - 7.6-17.4 H GLN 82 - HA LEU 384 far 0 73 0 - 9.3-14.2 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.5-2.9 3.0=100 H LEU 84 - HA LEU 384 far 0 100 0 - 7.1-11.9 H ARG 78 - HA LEU 84 far 0 68 0 - 8.4-9.6 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 2 assignments used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 3.3-4.9 3098/3123=70, 364/3017=62, 4.2/3131=54, 3015/2.5=53...(14) H VAL 88 - HA LEU 384 far 0 93 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.92 A increased from 4.14 A): 1 out of 5 assignments used, quality = 0.92: H GLU 85 + HG LEU 84 OK 92 97 95 100 2.6-4.9 1087/2.5=92, 3024/2.1=87, 355/3022=75, 5.5=70...(6) HE21 GLN 71 - HG LEU 384 far 2 85 3 - 4.4-16.1 H GLU 85 - HG LEU 384 far 0 97 0 - 6.4-14.0 HE21 GLN 71 - HG LEU 84 far 0 85 0 - 6.5-14.2 H ALA 43 - HG LEU 84 far 0 73 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 4.00 A increased from 3.56 A): 1 out of 4 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 100 1.6-4.1 3025/2.1=85, 3.1/321=73, 5.3=44, 355/3021=40...(13) H LEU 84 - HG LEU 384 far 0 100 0 - 5.0-12.9 H ARG 78 - HG LEU 84 far 0 68 0 - 6.7-8.6 H ARG 78 - HG LEU 384 far 0 68 0 - 7.9-14.4 Violated in 3 structures by 0.01 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.14 A increased from 4.57 A): 1 out of 6 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.4-5.1 358/3024=73, 361/3025=67, 383/4.0=64, 3009/2.3=59...(14) H LEU 86 - QD1 LEU 384 far 14 93 15 - 5.3-10.6 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 5.8-8.2 HD1 TRP 72 - QD1 LEU 384 far 0 65 0 - 6.3-14.0 HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 6.4-8.4 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 7.2-12.4 Violated in 3 structures by 0.01 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.33 A increased from 4.08 A): 1 out of 7 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.5-4.3 1087/2.3=87, 355/3025=71, 3021/2.1=60, 5.2=57...(16) HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 5.2-14.0 H GLU 85 - QD1 LEU 384 far 0 97 0 - 6.9-10.2 HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 6.9-9.9 H ALA 43 - QD1 LEU 84 far 0 73 0 - 8.2-10.9 H ALA 43 - QD1 LEU 384 far 0 73 0 - 9.7-16.4 H ALA 42 - QD1 LEU 84 far 0 99 0 - 9.9-12.2 Violated in 2 structures by 0.01 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.4-2.7 1080=70, 1079/2.3=55, 3022/2.1=49, 1078/3004=45...(18) H ARG 78 - QD1 LEU 84 far 0 68 0 - 4.7-5.9 H LEU 84 - QD1 LEU 384 far 0 100 0 - 5.7-9.2 H ARG 78 - QD1 LEU 384 far 0 68 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.62: H ARG 74 + QD1 LEU 84 OK 62 63 100 99 1.7-4.7 4.8/3006=46, 4.8/4315=39, 5.0/2997=39, 5.0/3067=37...(16) H GLN 71 - QD1 LEU 84 far 14 93 15 - 4.5-6.6 H GLN 71 - QD1 LEU 384 far 5 93 5 - 3.3-11.2 H ARG 74 - QD1 LEU 384 far 0 63 0 - 5.4-9.4 Violated in 4 structures by 0.04 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 6 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 84 far 0 87 0 - 6.4-8.7 HE ARG 44 + QD1 LEU 384 far 0 71 0 - 7.1-16.4 H ARG 66 + QD1 LEU 384 far 0 87 0 - 7.3-11.5 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 7.4-10.9 H LEU 65 + QD1 LEU 84 far 0 60 0 - 8.6-11.0 H LEU 65 + QD1 LEU 384 far 0 60 0 - 9.2-13.5 Violated in 20 structures by 2.41 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 5.7-7.3 QD1 LEU 87 + HG3 GLU 381 far 0 96 0 - 7.3-13.2 QD1 LEU 84 + HG3 GLU 381 far 0 96 0 - 7.5-13.2 QD2 LEU 89 + HG3 GLU 81 far 0 93 0 - 7.8-13.5 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 8.2-9.5 Violated in 20 structures by 2.04 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 14 assignments used, quality = 0.00: QD1 LEU 87 + HG2 GLU 85 poor 12 58 20 - 4.6-5.7 QD1 LEU 84 + HG2 GLU 85 far 10 58 18 - 4.6-5.8 QD1 LEU 87 + HG2 GLU 385 far 1 58 3 - 4.7-10.7 QD1 LEU 84 + HG2 GLU 81 far 0 96 0 - 5.8-7.6 QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 6.7-9.3 QD1 LEU 84 + HG2 GLU 385 far 0 58 0 - 6.8-11.8 QD1 LEU 87 + HG2 GLU 381 far 0 96 0 - 8.1-12.6 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 8.2-9.4 QD2 LEU 89 + HG2 GLU 385 far 0 56 0 - 8.2-16.5 QD1 LEU 84 + HG2 GLU 381 far 0 96 0 - 8.3-12.9 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 8.7-11.3 QD2 LEU 89 + HG2 GLU 81 far 0 93 0 - 9.0-13.3 Violated in 15 structures by 0.17 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.54 A increased from 4.03 A): 1 out of 9 assignments used, quality = 0.65: QD2 LEU 86 + HG3 GLU 85 OK 65 68 98 98 1.5-4.5 3031/1.8=70, 2.1/3057=63, 1090/3037=31, 6.6/1389=30...(9) QD2 LEU 86 - HG3 GLU 385 far 0 68 0 - 5.7-13.0 QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 6.1-8.2 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 6.8-12.3 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 7.7-13.7 QG1 VAL 77 - HG3 GLU 85 far 0 95 0 - 8.4-12.8 QD1 LEU 93 - HG3 GLU 385 far 0 85 0 - 8.8-19.3 QG1 VAL 77 - HG3 GLU 385 far 0 95 0 - 9.6-14.4 Violated in 5 structures by 0.12 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.90 A increased from 4.35 A): 1 out of 15 assignments used, quality = 0.68: QD2 LEU 86 + HG2 GLU 85 OK 68 68 100 99 1.9-4.9 3030/1.8=88, ~3057=55, 1090/1085=38, 6.6/326=36...(9) QD2 LEU 86 - HG2 GLU 385 far 9 68 13 - 4.2-13.4 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 5.6-8.8 QD2 LEU 86 - HG2 GLU 381 far 0 37 0 - 5.6-15.0 QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 6.0-8.4 QG1 VAL 77 - HG2 GLU 381 far 0 57 0 - 6.1-16.1 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 7.9-12.3 QG1 VAL 77 - HG2 GLU 85 far 0 95 0 - 8.4-12.0 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 8.5-12.3 QG1 VAL 77 - HG2 GLU 385 far 0 95 0 - 8.9-14.0 QD1 LEU 93 - HG2 GLU 385 far 0 85 0 - 9.0-20.3 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 9.0-14.1 QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 9.0-12.3 Violated in 4 structures by 0.05 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.36: QG1 VAL 88 + HA GLU 85 OK 36 90 45 90 3.0-5.5 2.1/3151=61, 3033/2.5=47, 4.0/3045=31, ~1089=24 QG1 VAL 88 - HA GLU 385 far 0 90 0 - 6.2-9.5 QD1 LEU 93 - HA GLU 85 far 0 96 0 - 7.2-12.2 QD1 LEU 93 - HA GLU 385 far 0 96 0 - 7.8-17.8 QG1 VAL 77 - HA GLU 385 far 0 83 0 - 9.6-14.9 QG1 VAL 77 - HA GLU 85 far 0 83 0 - 9.9-13.1 Violated in 16 structures by 0.90 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 9 assignments used, quality = 0.34: QG1 VAL 88 + QB GLU 85 OK 34 90 40 95 4.1-6.5 3032/2.5=85, ~3151=51, ~1089=34, 2998/5.3=3 QD1 LEU 93 - QB GLU 385 far 0 96 0 - 6.3-17.5 QD1 LEU 93 - QB GLU 85 far 0 96 0 - 6.5-11.5 QG1 VAL 88 - QB GLU 385 far 0 90 0 - 6.6-10.1 QG1 VAL 77 - QB GLU 385 far 0 83 0 - 8.8-13.7 QG1 VAL 77 - QB GLU 85 far 0 83 0 - 9.2-12.1 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 9.4-12.1 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 9.8-12.7 Violated in 18 structures by 1.09 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.43 A increased from 4.82 A): 1 out of 7 assignments used, quality = 0.27: HB2 SER 79 + HG2 GLU 81 OK 27 52 98 52 3.4-6.0 344/4.9=25, 342/5.0=24, 331/7.3=15 HA SER 79 - HG2 GLU 81 poor 17 52 68 50 4.1-6.3 344/4.9=31, 342/5.0=26 HB2 SER 79 - HG2 GLU 85 far 9 89 10 - 5.7-7.8 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.5-8.7 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 8.1-23.1 HA SER 79 - HG2 GLU 381 far 0 52 0 - 9.3-21.6 HA SER 79 - HG2 GLU 385 far 0 89 0 - 9.4-20.9 Violated in 3 structures by 0.09 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 3 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 0 89 0 - 6.5-9.0 HA SER 79 + HG3 GLU 85 far 0 89 0 - 8.0-10.1 HA SER 79 + HG3 GLU 385 far 0 89 0 - 9.8-21.2 Violated in 20 structures by 2.69 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + HG3 GLU 85 far 0 100 0 - 8.4-12.8 Violated in 20 structures by 6.51 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 2.0-3.6 1085/1.8=76, 3.0/1389=59, 5.2=43, ~326=38...(13) H GLN 82 - HG3 GLU 85 far 5 100 5 - 3.7-5.8 H GLU 85 - HG3 GLU 385 far 0 83 0 - 5.8-17.3 HE21 GLN 71 - HG3 GLU 385 far 0 97 0 - 6.6-22.7 H GLN 82 - HG3 GLU 385 far 0 100 0 - 7.5-19.7 H GLU 114 - HG3 GLU 385 far 0 76 0 - 10.0-21.7 Violated in 0 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + HG2 GLU 85 far 0 99 0 - 9.8-13.3 Violated in 20 structures by 7.36 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 3 out of 11 assignments used, quality = 0.99: H GLU 85 + HG2 GLU 85 OK 95 96 100 99 1.5-2.6 1085=75, 3037/1.8=62, 3.0/326=50, ~1389=31...(13) H GLN 82 + HG2 GLU 81 OK 53 60 95 93 2.4-3.9 2914/1.8=55, 1062/2.9=41, 5.0=37, 335/4.9=31...(10) H GLN 82 + HG2 GLU 85 OK 43 97 78 57 3.5-4.4 1057=48, ~362=11, 3.6/294=7 HE21 GLN 71 - HG2 GLU 381 far 0 65 0 - 4.7-23.3 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.7-7.2 H GLU 85 - HG2 GLU 385 far 0 96 0 - 7.0-17.5 HE21 GLN 71 - HG2 GLU 385 far 0 100 0 - 7.7-21.9 H GLN 82 - HG2 GLU 385 far 0 97 0 - 7.9-19.4 H GLN 82 - HG2 GLU 381 far 0 60 0 - 8.2-20.8 HE21 GLN 71 - HG2 GLU 81 far 0 65 0 - 8.3-20.2 H GLU 85 - HG2 GLU 381 far 0 58 0 - 9.3-18.7 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QB GLU 85 far 0 99 0 - 6.7-9.8 Violated in 20 structures by 4.51 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.3-2.8 3.3=100 H GLN 82 - QB GLU 85 far 10 100 10 - 3.8-5.8 H GLU 85 - QB GLU 385 far 0 65 0 - 6.7-15.9 H GLU 114 - QB GLU 85 far 0 90 0 - 7.4-10.0 H GLU 114 - QB GLU 385 far 0 90 0 - 7.9-18.9 HE21 GLN 71 - QB GLU 385 far 0 87 0 - 8.1-19.1 H GLN 82 - QB GLU 385 far 0 100 0 - 9.0-18.0 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 3 assignments used, quality = 0.00: H GLU 113 + QB GLU 85 far 0 100 0 - 5.5-8.5 H GLU 113 + QB GLU 385 far 0 100 0 - 5.7-16.5 H GLY 110 + QB GLU 85 far 0 99 0 - 8.4-11.4 Violated in 20 structures by 2.24 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 2.5-2.9 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 5.9-7.6 H GLU 85 - HA GLU 385 far 0 83 0 - 7.7-15.7 H GLU 114 - HA GLU 85 far 0 76 0 - 8.0-10.4 HE21 GLN 71 - HA GLU 385 far 0 97 0 - 8.1-19.8 H GLU 114 - HA GLU 385 far 0 76 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 5.06 A increased from 4.05 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.4-4.9 372=98, 1121/3151=79, 4.0/3032=75, 362/3.6=63...(16) H VAL 88 - HA GLU 385 far 0 100 0 - 6.5-13.2 Violated in 6 structures by 0.06 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.3-2.8 2.9=100 HB3 LEU 89 - HA LEU 86 poor 20 100 20 - 3.0-6.0 HB3 LEU 89 - HA LEU 386 far 0 100 0 - 5.2-16.8 HB3 LEU 86 - HA LEU 386 far 0 99 0 - 6.4-19.5 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 7.6-10.4 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 8.1-17.3 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 8.5-16.3 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 8.6-12.5 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 1.9-3.1 3.1=100 QD1 LEU 86 - HB3 LEU 386 far 0 78 0 - 5.9-16.5 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 10 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 1.9-3.1 3.1=100 QG1 VAL 88 - HB3 LEU 386 far 2 83 3 - 3.6-13.6 QD2 LEU 86 - HB3 LEU 386 far 0 100 0 - 4.1-14.6 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 6.0-11.1 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 7.0-8.6 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 7.0-13.0 QG1 VAL 77 - HB3 LEU 386 far 0 90 0 - 8.8-14.5 QG2 VAL 77 - HB3 LEU 386 far 0 100 0 - 8.8-15.6 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 1 out of 12 assignments used, quality = 0.31: QD1 LEU 87 + QD2 LEU 86 OK 31 99 50 63 1.4-3.7 3.1/3052=13, 1104/1105=12, 3123/8.8=10, 4271/4187=10...(15) QD1 LEU 84 - QD2 LEU 86 far 7 99 8 - 2.9-4.4 ?HB3 LEU 73 - QD2 LEU 86 far 2 96 3 - 2.5-6.9 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 3.0-9.3 QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 3.4-7.5 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 5.5-9.5 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 6.2-7.6 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 6.3-11.0 QD2 LEU 89 - QD2 LEU 386 far 0 99 0 - 7.5-12.2 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 8.2-14.1 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 8.7-13.0 Violated in 19 structures by 0.72 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 3 out of 21 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 86 OK 36 100 43 85 1.3-5.9 2.1/3049=67, 3100/1105=21, 3.0/3052=19, 3099/3077=11...(9) HG2 ARG 103 + QD2 LEU 122 OK 30 54 65 84 1.7-4.3 4038=22, 1.8/4036=21, 2.5/4008=19, ~4007=16...(17) HG LEU 84 - QD2 LEU 386 far 15 99 15 - 1.5-12.8 HB ILE 100 - QD2 LEU 122 poor 14 77 63 29 1.8-6.7 3.0/425=8, 431=7, ~4005=7, 1301/5.1=3...(7) HG2 ARG 123 - QD2 LEU 122 far 2 72 3 - 3.2-7.5 HB3 ARG 124 - QD2 LEU 122 far 2 71 3 - 3.0-6.9 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 3.9-6.3 HG LEU 87 - QD2 LEU 386 far 0 100 0 - 4.7-8.9 HG LEU 86 - QD2 LEU 386 far 0 100 0 - 4.9-13.8 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 5.4-14.2 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.6-10.0 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 5.7-10.9 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.3-12.0 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 6.6-9.9 HG2 ARG 123 - QD2 LEU 422 far 0 72 0 - 7.2-16.8 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 7.4-14.8 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 7.9-14.3 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 8.0-12.5 HB ILE 100 - QD2 LEU 422 far 0 77 0 - 9.7-13.5 QB ARG 48 - QD2 LEU 386 far 0 63 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 14 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-3.1 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 poor 14 84 48 34 2.5-6.9 191/193=18, 255/259=11, 3169/3049=7, 3169/8.6=2 HB3 LEU 86 - QD2 LEU 386 far 0 100 0 - 4.1-14.6 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.9-6.9 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 5.5-9.4 HB3 LEU 89 - QD2 LEU 386 far 0 99 0 - 6.8-13.1 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.0-13.8 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 7.0-13.5 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 7.2-15.2 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 7.5-12.4 HB3 LEU 93 - QD2 LEU 422 far 0 40 0 - 8.1-19.8 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 8.3-12.7 HB3 LEU 62 - QD2 LEU 122 far 0 46 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 4.41 A increased from 3.72 A): 1 out of 15 assignments used, quality = 0.66: HB2 LEU 87 + QD2 LEU 86 OK 66 78 85 100 2.0-5.7 3.1/3049=93, 4.0/1105=56, 6.5/3077=29, 7.1=24...(18) QG GLU 125 - QD2 LEU 122 poor 7 78 30 29 2.0-7.0 6.9/3079=24, 8.1/4039=6 HB VAL 88 - QD2 LEU 86 far 7 87 8 - 3.7-7.1 HB VAL 88 - QD2 LEU 386 far 4 87 5 - 4.6-12.4 HG2 PRO 97 - QD2 LEU 122 far 3 56 5 - 4.9-9.5 HB2 PRO 126 - QD2 LEU 122 far 2 76 3 - 4.8-11.7 QB GLN 107 - QD2 LEU 122 lone 2 76 35 7 3.6-7.1 ~1235=4, ~933=2 HB2 LEU 87 - QD2 LEU 386 far 0 78 0 - 6.2-9.6 HG3 GLU 76 - QD2 LEU 386 far 0 81 0 - 6.4-14.5 HG2 PRO 97 - QD2 LEU 422 far 0 56 0 - 7.6-15.2 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 7.6-11.7 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 8.5-18.0 QB GLN 107 - QD2 LEU 422 far 0 76 0 - 8.7-16.8 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 9.4-15.9 HB2 PRO 126 - QD2 LEU 422 far 0 76 0 - 9.9-22.8 Violated in 5 structures by 0.24 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 11 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.9-3.1 3.1=100 ?HB3 LEU 73 - QD1 LEU 86 far 2 84 3 - 3.9-6.7 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.8-8.5 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 5.9-16.5 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 5.9-15.8 HB3 LEU 89 - QD1 LEU 386 far 0 99 0 - 6.9-15.5 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 8.0-10.8 HB3 LEU 62 - QD1 LEU 386 far 0 68 0 - 9.0-17.3 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 9.2-14.0 HB3 LEU 62 - QD1 LEU 86 far 0 68 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 15 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 15 100 15 - 3.2-7.3 HG LEU 84 - QD1 LEU 386 poor 13 99 48 27 1.1-14.9 ~2999=14, 3064/3.1=5, ~2998=4, ~3063=4 HG LEU 87 - QD1 LEU 386 far 7 100 8 - 2.5-10.7 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 4.6-8.3 HG LEU 86 - QD1 LEU 386 far 0 100 0 - 5.2-15.4 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 6.3-16.9 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 6.5-16.0 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 6.6-12.4 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 6.6-12.1 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 6.7-10.9 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 6.8-14.0 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 7.4-11.8 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 8.1-14.6 QB ARG 48 - QD1 LEU 386 far 0 63 0 - 8.7-15.0 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 18 assignments used, quality = 0.97: HB2 LEU 86 + QD1 LEU 86 OK 96 99 100 97 1.9-2.7 3.1=81, 342/2.1=58, 3.9/3080=24, 3084/3082=15...(9) QB LEU 84 + QD1 LEU 386 OK 24 90 45 58 1.2-12.4 2999/3.1=34, 3008/4.1=19, 321/2.1=9, 3009/1099=6...(6) HG2 ARG 70 - QD1 LEU 386 far 2 65 3 - 3.4-18.1 QE MET 83 - QD1 LEU 86 far 0 100 0 - 3.8-5.7 QE MET 83 - QD1 LEU 386 far 0 100 0 - 4.3-11.8 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 4.3-6.5 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 6.0-9.7 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 6.3-16.9 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 6.5-16.8 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 6.6-12.4 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 6.7-10.9 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 6.8-14.0 HG2 ARG 78 - QD1 LEU 386 far 0 100 0 - 8.2-18.1 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 8.5-11.7 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 8.7-16.1 QB ARG 48 - QD1 LEU 386 far 0 97 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.66 A increased from 4.14 A): 1 out of 8 assignments used, quality = 0.97: HG3 MET 83 + QD1 LEU 86 OK 97 99 100 98 1.9-4.8 1.8/3058=80, 3.8/3062=69, 2956/3068=63, 2954/8.6=9 QG GLU 90 - QD1 LEU 86 lone 0 89 48 1 4.4-6.9 HG3 MET 83 - QD1 LEU 386 far 0 99 0 - 6.3-14.4 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 6.7-17.5 QG GLU 90 - QD1 LEU 386 far 0 89 0 - 7.1-17.0 HB2 LEU 68 - QD1 LEU 386 far 0 99 0 - 7.7-18.0 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 9.2-11.8 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 9.5-12.5 Violated in 3 structures by 0.02 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 5.05 A increased from 4.04 A): 1 out of 9 assignments used, quality = 0.94: HG3 GLU 85 + QD1 LEU 86 OK 94 100 95 99 2.8-5.7 3030/2.1=87, ~3031=61, 5.8/3080=48, 1389/6.6=39...(8) HG3 GLU 85 - QD1 LEU 386 far 17 100 18 - 3.5-15.2 HB2 LEU 89 - QD1 LEU 86 far 2 99 3 - 5.1-7.8 HG3 GLU 76 - QD1 LEU 386 far 0 68 0 - 6.5-16.5 HB2 LEU 89 - QD1 LEU 386 far 0 99 0 - 6.9-16.5 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 7.2-12.3 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 7.3-13.2 HG3 GLU 67 - QD1 LEU 386 far 0 100 0 - 7.4-20.3 HB2 GLN 64 - QD1 LEU 386 far 0 71 0 - 10.0-20.1 Violated in 2 structures by 0.04 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 6 assignments used, quality = 0.70: HG2 MET 83 + QD1 LEU 86 OK 70 73 100 96 2.1-4.7 1.8/3056=77, 3.8/3062=68, 2949/3068=36, 2948/8.6=7 HD3 ARG 44 - QD1 LEU 86 far 17 97 18 - 3.5-9.9 HB2 CYS 69 - QD1 LEU 386 far 11 87 13 - 3.3-13.4 HB2 CYS 69 - QD1 LEU 86 far 7 87 8 - 5.1-7.7 HG2 MET 83 - QD1 LEU 386 far 0 73 0 - 6.0-15.7 HD3 ARG 44 - QD1 LEU 386 far 0 97 0 - 9.0-16.8 Violated in 3 structures by 0.01 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 8 assignments used, quality = 0.00: HD3 ARG 78 + QD1 LEU 86 far 0 83 0 - 5.3-10.6 HA ARG 44 + QD1 LEU 86 far 0 85 0 - 5.9-12.0 QB PRO 40 + QD1 LEU 86 far 0 90 0 - 6.2-10.0 HB3 TRP 72 + QD1 LEU 86 far 0 97 0 - 6.8-11.0 HA ARG 44 + QD1 LEU 386 far 0 85 0 - 8.6-16.3 HD3 ARG 78 + QD1 LEU 386 far 0 83 0 - 8.6-17.7 HB3 TRP 72 + QD1 LEU 386 far 0 97 0 - 8.7-15.5 QB PRO 40 + QD1 LEU 386 far 0 90 0 - 8.9-14.4 Violated in 20 structures by 2.13 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 10 assignments used, quality = 0.00: HE2 LYS 80 + QD1 LEU 386 far 7 99 8 - 3.8-18.2 HD2 ARG 78 + QD1 LEU 86 far 0 68 0 - 4.8-10.7 HA CYS 69 + QD1 LEU 386 far 0 65 0 - 5.2-15.0 HD2 ARG 66 + QD1 LEU 386 far 0 100 0 - 5.7-17.2 HA CYS 69 + QD1 LEU 86 far 0 65 0 - 6.3-9.8 HB2 PHE 92 + QD1 LEU 386 far 0 95 0 - 7.8-16.7 HE2 LYS 80 + QD1 LEU 86 far 0 99 0 - 8.1-10.8 HD2 ARG 78 + QD1 LEU 386 far 0 68 0 - 8.4-17.3 HD2 ARG 66 + QD1 LEU 86 far 0 100 0 - 8.4-12.9 HB2 PHE 92 + QD1 LEU 86 far 0 95 0 - 9.4-11.4 Violated in 18 structures by 1.51 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 73 + QD1 LEU 86 far 2 100 3 - 4.1-7.2 HD2 ARG 70 + QD1 LEU 386 far 0 100 0 - 5.1-18.8 HA LEU 73 + QD1 LEU 386 far 0 100 0 - 6.3-13.8 HD2 ARG 70 + QD1 LEU 86 far 0 100 0 - 8.6-11.7 Violated in 20 structures by 1.93 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.82: HA MET 83 + QD1 LEU 86 OK 82 90 98 93 1.6-3.3 2975/2.1=49, 1784/3068=43, 3.8/3058=34, 382/3080=34...(7) HA MET 83 - QD1 LEU 386 far 0 90 0 - 5.4-15.3 HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 2 out of 13 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QB LEU 84 + HB3 LEU 386 OK 37 90 48 86 1.4-13.5 2999=68, 3008/3.0=29, 3055/3.1=10, 321/3.0=8...(10) QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.6-7.1 QE MET 83 - HB3 LEU 86 far 0 100 0 - 6.0-8.3 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 6.3-20.6 QE MET 83 - HB3 LEU 386 far 0 100 0 - 6.3-14.4 HB2 LEU 86 - HB3 LEU 386 far 0 99 0 - 6.6-20.6 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 7.2-13.2 HB2 LEU 45 - HB3 LEU 86 far 0 90 0 - 8.2-18.5 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 8.6-16.8 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 11 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.2-3.0 3.0=100 HG LEU 84 - HB3 LEU 386 poor 14 100 20 68 1.3-16.4 2.5/2999=52, ~3008=17, 3054/3.1=6, ~2998=4...(7) HG LEU 87 - HB3 LEU 86 far 5 97 5 - 3.4-7.8 HG LEU 87 - HB3 LEU 386 far 2 97 3 - 2.8-13.0 HG3 PRO 112 - HB3 LEU 386 far 0 100 0 - 6.0-17.5 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.2-9.3 HG LEU 86 - HB3 LEU 386 far 0 95 0 - 6.4-19.3 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 7.4-12.9 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.5-11.7 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 8.6-16.8 HG2 GLN 91 - HB3 LEU 386 far 0 85 0 - 8.9-16.5 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 = 0.24: QD2 LEU 73 + HB3 LEU 86 OK 24 83 30 97 4.0-5.8 3068/3.1=62, 1788/1108=36, 1101/1096=36, 3066/3.0=26...(15) QD2 LEU 73 - HB3 LEU 386 far 14 83 18 - 4.0-11.5 Violated in 19 structures by 0.83 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.96 A increased from 4.41 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 2.5-5.0 3068/2.1=100, 3065/3.0=65, 1101/3075=58, 1102/3076=57...(17) QD2 LEU 73 + HG LEU 386 OK 40 100 43 94 3.7-11.1 4187/2.1=88, 4186/7.3=28, 3134/7.3=12, 2938/321=8...(10) Violated in 0 structures by 0.00 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 1.2-2.8 2.1/2997=65, 2937/1636=38, 1932=35, 2938/2.3=34...(33) QD2 LEU 73 + QD1 LEU 384 OK 21 100 33 64 2.7-7.2 2.1/2997=19, ~2993=14, 2938/2.3=13, 1932=7...(13) Violated in 0 structures by 0.00 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.45: QD2 LEU 73 + QD1 LEU 86 OK 45 100 53 85 1.7-4.5 3065/3.1=24, 1784/3062=23, 1101/3080=20, 1102/3082=17...(15) QD2 LEU 73 - QD1 LEU 386 far 15 100 15 - 2.2-9.8 Violated in 19 structures by 0.80 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 9 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 5.0-8.0 HB3 LEU 89 - HB2 LEU 386 far 0 60 0 - 5.1-18.1 HB3 LEU 86 - HB2 LEU 386 far 0 73 0 - 6.6-20.6 HB3 LEU 65 - HB2 LEU 386 far 0 95 0 - 8.0-18.0 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 9.2-11.9 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.6 3.9=100 H LEU 86 - HB3 LEU 386 far 10 100 10 - 4.2-18.0 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 5.3-9.6 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 7.2-16.9 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 7.4-12.6 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 7 assignments used, quality = 0.40: HH2 TRP 72 + HB3 LEU 86 OK 24 97 25 99 4.2-6.4 3074/1.8=72, 207/3065=55, ~3081=41, 120/6.1=38...(14) HZ2 TRP 72 + HB3 LEU 86 OK 21 78 28 96 3.0-7.8 ~3074=50, 198/3065=36, 190/3.0=35, 121/6.1=29...(14) QE PHE 47 - HB3 LEU 86 far 2 87 3 - 5.1-9.4 QE PHE 47 - HB3 LEU 386 far 0 87 0 - 6.9-14.7 HH2 TRP 72 - HB3 LEU 386 far 0 97 0 - 7.7-16.1 H GLU 67 - HB3 LEU 386 far 0 100 0 - 8.2-20.6 HZ2 TRP 72 - HB3 LEU 386 far 0 78 0 - 9.4-18.3 Violated in 12 structures by 0.42 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.6-3.7 3.9=100 H LEU 86 - HB2 LEU 386 far 0 97 0 - 4.6-18.6 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 5.2-10.8 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 7.6-17.5 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 1 out of 7 assignments used, quality = 0.25: HH2 TRP 72 + HB2 LEU 86 OK 25 85 30 98 4.2-7.8 ~3081=44, 3072/1.8=44, 120/6.1=37, ~190=29...(14) HZ2 TRP 72 - HB2 LEU 86 far 16 93 18 - 4.1-9.4 QE PHE 47 - HB2 LEU 86 far 2 97 3 - 4.6-10.5 QE PHE 47 - HB2 LEU 386 far 0 97 0 - 7.7-15.1 HH2 TRP 72 - HB2 LEU 386 far 0 85 0 - 8.1-16.7 H GLU 67 - HB2 LEU 386 far 0 98 0 - 9.3-21.0 HZ2 TRP 72 - HB2 LEU 386 far 0 93 0 - 9.4-19.1 Violated in 17 structures by 1.00 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.18 A increased from 3.52 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 1.5-4.3 3077/2.1=84, 1099/2.1=77, 1096/3.0=71, 3.9/342=67...(21) HZ PHE 47 - HG LEU 86 far 5 95 5 - 4.7-9.7 H LEU 86 - HG LEU 386 far 0 100 0 - 5.1-17.1 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 6.7-11.4 HZ PHE 47 - HG LEU 386 far 0 95 0 - 8.0-16.7 Violated in 3 structures by 0.01 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 1.5-4.4 1105/2.1=82, 1108/3.0=71, 3084/342=64, 3082/2.1=64...(17) H LEU 87 - HG LEU 386 far 0 100 0 - 5.3-15.6 H ARG 46 - HG LEU 86 far 0 63 0 - 9.6-16.3 Violated in 1 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.1-2.6 1098=98, 1099/2.1=59, 3075/2.1=54, 1096/3.1=53...(22) HZ PHE 47 - QD2 LEU 86 far 2 95 3 - 4.2-9.3 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 5.6-10.8 H LEU 86 - QD2 LEU 386 far 0 100 0 - 5.7-12.9 HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.82 A increased from 4.06 A): 5 out of 12 assignments used, quality = 0.96: HH2 TRP 72 + QD2 LEU 86 OK 70 85 83 99 1.7-7.0 3074/3.1=62, ~3081=52, 3072/3.1=34, 205/3049=34...(14) HZ2 TRP 72 + QD2 LEU 86 OK 55 93 60 99 1.8-8.1 190/2.1=48, 3081/2.1=44, ~3074=39, 193=37...(17) H ARG 103 + QD2 LEU 122 OK 46 54 88 98 3.0-6.9 3994/2.1=64, 1963/4008=34, 4.0/3556=31, 3562/4036=30...(12) QE PHE 47 + QD2 LEU 86 OK 31 97 48 68 3.8-8.7 316/7.2=27, 318/3049=24, 3154/8.1=21, 2762/7.2=19 H ILE 100 + QD2 LEU 122 OK 22 63 65 54 3.9-8.1 ~4005=27, 3.0/425=19, ~425=8, 4.0/431=8...(6) HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 6.2-11.2 H GLU 67 - QD2 LEU 386 far 0 98 0 - 6.3-15.6 HZ2 TRP 72 - QD2 LEU 386 far 0 93 0 - 6.7-13.1 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 6.9-10.8 H ILE 100 - QD2 LEU 422 far 0 63 0 - 7.0-15.6 H GLU 67 - QD2 LEU 86 far 0 98 0 - 7.3-10.4 H ARG 103 - QD2 LEU 422 far 0 54 0 - 7.8-18.0 Violated in 1 structures by 0.04 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 4.35 A increased from 3.48 A): 1 out of 8 assignments used, quality = 0.71: H ARG 124 + QD2 LEU 122 OK 71 78 100 90 1.9-4.6 609/5.1=42, 3.6/934=26, 1340=25, 4.0/4039=22...(14) H LEU 73 - QD2 LEU 86 far 12 97 13 - 4.4-7.9 H ARG 108 - QD2 LEU 122 far 0 68 0 - 6.1-10.0 H ARG 78 - QD2 LEU 86 far 0 73 0 - 6.5-8.8 H ARG 78 - QD2 LEU 386 far 0 73 0 - 6.5-13.5 H LEU 73 - QD2 LEU 386 far 0 97 0 - 7.5-12.1 H CYS 49 - QD2 LEU 86 far 0 71 0 - 9.1-15.6 H ARG 108 - QD2 LEU 422 far 0 68 0 - 9.6-20.9 Violated in 3 structures by 0.03 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.98 A increased from 3.74 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.7-4.1 1099=97, 3077/2.1=79, 3075/2.1=66, 1096/3.1=63...(22) H LEU 86 - QD1 LEU 386 far 2 100 3 - 4.3-15.0 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 5.1-10.4 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 5.5-14.0 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 5.6-10.0 HD1 TRP 72 - QD1 LEU 386 far 0 90 0 - 8.6-14.9 Violated in 2 structures by 0.01 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.60: HZ2 TRP 72 + QD1 LEU 86 OK 60 98 63 98 1.9-7.3 198/3068=54, 190/2.1=48, ~3074=36, 121/6.3=32...(14) QE PHE 47 - QD1 LEU 86 far 5 95 5 - 4.7-9.4 QE PHE 47 - QD1 LEU 386 far 0 95 0 - 5.4-13.1 H TRP 72 - QD1 LEU 386 far 0 97 0 - 5.8-16.2 HZ2 TRP 72 - QD1 LEU 386 far 0 98 0 - 7.0-15.4 H TRP 72 - QD1 LEU 86 far 0 97 0 - 7.1-9.8 Violated in 4 structures by 0.37 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 2.5-4.8 5.0=93, 1105/2.1=92, 3076/2.1=84, 1108/3.1=79...(19) H LEU 87 - QD1 LEU 386 far 12 100 13 - 3.7-13.5 H ARG 46 - QD1 LEU 86 far 0 63 0 - 9.3-15.0 Violated in 1 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 2.0-4.2 1108=100, 3084/1.8=78, 359/1096=69, 1105/3.1=68...(18) H LEU 87 - HB3 LEU 386 far 10 100 10 - 4.5-16.3 H ARG 46 - HB3 LEU 86 far 0 63 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.44 A increased from 4.18 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.6-4.5 4.6=91, 1108/1.8=87, 359/3.9=68, 1105/3.1=68...(16) H LEU 87 - HB2 LEU 386 far 5 100 5 - 4.8-17.0 Violated in 5 structures by 0.02 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 3.0=100 QE PHE 47 - HA LEU 86 far 0 95 0 - 4.5-9.4 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 5.0-10.3 H ILE 100 - HA ARG 103 far 0 67 0 - 7.0-7.6 QE PHE 47 - HA LEU 386 far 0 95 0 - 8.6-13.8 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 2 95 3 - 4.1-9.8 H LEU 86 - HA LEU 386 far 0 100 0 - 5.7-17.6 HZ PHE 47 - HA LEU 386 far 0 95 0 - 8.9-16.0 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 5.19 A increased from 4.37 A): 1 out of 5 assignments used, quality = 0.71: H GLU 90 + HA LEU 86 OK 71 73 98 99 2.7-5.5 408=70, 4.6/1886=60, 4.6/1888=55, 412/3088=55...(7) H GLU 90 - HA LEU 386 far 0 73 0 - 7.4-17.9 H ALA 117 - HA ARG 403 far 0 63 0 - 8.6-22.2 H GLY 94 - HA LEU 86 far 0 100 0 - 9.3-13.2 H GLY 94 - HA LEU 386 far 0 100 0 - 9.6-20.1 Violated in 1 structures by 0.02 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 5.22 A increased from 4.40 A): 1 out of 6 assignments used, quality = 0.96: H LEU 89 + HA LEU 86 OK 96 97 100 100 3.7-5.4 1131/1886=71, 366/3.6=67, 3.9/1888=64, 404/408=61...(8) H LEU 89 - HA LEU 386 far 5 97 5 - 4.7-15.5 H GLY 127 - HA ARG 103 far 0 34 0 - 6.2-17.3 H GLN 101 - HA ARG 103 far 0 47 0 - 6.4-6.9 H GLY 127 - HA ARG 403 far 0 34 0 - 7.6-27.4 H ALA 116 - HA LEU 386 far 0 95 0 - 9.5-19.6 Violated in 3 structures by 0.02 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 4.45 A increased from 3.75 A): 2 out of 4 assignments used, quality = 0.89: HZ3 TRP 72 + QD2 LEU 87 OK 77 78 100 98 2.0-4.3 2.4/3090=68, ~3094=46, 215=39, 218/3134=27...(11) HE3 TRP 72 + QD2 LEU 87 OK 54 99 60 92 3.1-6.1 4.3/3090=47, 3094/2.1=44, 2.5/215=35, 211/3134=27...(8) HZ3 TRP 72 - QD2 LEU 387 poor 15 78 28 71 3.8-6.4 1925/4280=29, 2.4/3090=23, 218/3134=18, 4.3/192=11...(8) HE3 TRP 72 - QD2 LEU 387 far 0 99 0 - 5.4-7.5 Violated in 0 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 1 out of 6 assignments used, quality = 0.56: HH2 TRP 72 + QD2 LEU 87 OK 56 100 60 94 1.4-5.1 204=56, 120/847=38, 205/2.1=20, 207/3134=20...(16) HH2 TRP 72 - QD2 LEU 387 poor 19 100 33 59 2.3-6.6 204=24, 207/3134=13, 2.5/192=8, 206/4280=8...(9) QE PHE 47 - QD2 LEU 87 far 8 65 13 - 1.9-6.1 H GLU 67 - QD2 LEU 387 far 2 99 3 - 3.6-12.1 QE PHE 47 - QD2 LEU 387 far 2 65 3 - 3.8-7.2 H GLU 67 - QD2 LEU 87 far 0 99 0 - 4.1-9.6 Violated in 16 structures by 0.69 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 4.04 A increased from 3.60 A): 2 out of 2 assignments used, quality = 0.98: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.5-4.3 2.9/847=76, 3100/2.1=74, 1110/3.1=67, 4.7=64...(20) H LEU 87 + QD2 LEU 387 OK 45 97 50 93 3.7-6.6 1103/4280=33, 1106=30, 3100/3127=22, 1104/3116=20...(17) Violated in 1 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.29: H GLU 90 + QD2 LEU 87 OK 29 100 30 96 4.6-7.0 407/847=71, 405/5.0=48, 408/6.4=34, 404/7.6=27...(7) H GLU 90 - QD2 LEU 387 far 2 100 3 - 5.3-9.1 H ALA 63 - QD2 LEU 87 far 0 93 0 - 7.3-12.2 H ALA 63 - QD2 LEU 387 far 0 93 0 - 7.9-14.8 Violated in 19 structures by 1.34 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 2 out of 2 assignments used, quality = 0.98: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 1.5-4.7 3.6/847=74, 1123/2.1=71, 5.0=67, 1119/3.1=65...(24) H VAL 88 + QD2 LEU 387 OK 41 97 50 84 2.7-7.1 1123/3116=23, 364/1106=20, 5.5/3127=17, 3.6/349=15...(13) 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 = 0.23: HE3 TRP 72 + QD1 LEU 87 OK 23 57 48 86 3.2-6.3 4.3/205=24, ~3089=24, ~215=23, 2.5/216=21...(12) HE3 TRP 72 - QD1 LEU 387 far 0 57 0 - 6.0-8.8 Violated in 19 structures by 0.99 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.62 A increased from 4.35 A): 4 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 95 97 98 100 1.4-5.0 3090/2.1=70, 120/4.0=61, 4.3/3094=53, 205=48...(22) QE PHE 47 + QD1 LEU 87 OK 69 85 83 98 2.7-6.0 2.2/4274=59, 3154/6.3=30, 316/6.6=25, ~3099=24...(19) HH2 TRP 72 + QD1 LEU 387 OK 41 97 45 94 3.4-9.2 ~4227=55, 207/4186=50, 3090/2.1=24, 3090/3116=23...(13) HZ2 TRP 72 + QD1 LEU 87 OK 40 76 53 99 1.9-6.4 ~3090=46, 5.0/3094=45, 121/4.0=43, 2.5/205=37...(19) HZ2 TRP 72 - QD1 LEU 387 poor 17 76 23 - 4.5-10.0 H GLU 67 - QD1 LEU 387 poor 7 100 23 30 3.2-11.8 3.6/2431=15, 957=7, 4.5/2413=6, 952/2427=5 QE PHE 47 - QD1 LEU 387 far 6 85 8 - 4.7-7.5 H GLU 67 - QD1 LEU 87 far 3 100 3 - 4.9-8.2 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.2-2.5 1104=79, 3100/2.1=69, 1110/3.1=63, 1105/3049=60...(22) H LEU 87 + QD1 LEU 387 OK 33 100 40 84 3.2-7.9 1102/4186=38, 1104=21, 1106/2.1=21, 4.7/3116=16...(14) H ARG 46 - QD1 LEU 87 far 0 60 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.84: H LEU 84 + QD1 LEU 87 OK 84 89 95 100 3.1-4.7 3.0/3123=87, 1081/3115=45, 3.1/3117=45, ~3128=44...(18) H LEU 84 - QD1 LEU 387 far 9 89 10 - 4.6-9.0 H ARG 78 - QD1 LEU 87 far 0 100 0 - 7.1-10.5 H ARG 78 - QD1 LEU 387 far 0 100 0 - 8.6-12.4 H CYS 49 - QD1 LEU 87 far 0 100 0 - 8.8-12.0 Violated in 1 structures by 0.00 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.1-3.3 1123=86, 1119/3.1=69, 1118/2.1=60, 364/1104=60...(30) H VAL 88 - QD1 LEU 387 far 10 97 10 - 4.6-7.7 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 5 assignments used, quality = 0.65: H LEU 86 + HG LEU 87 OK 45 100 45 99 3.0-6.2 359/3100=66, 383/3128=42, 377/3.7=40, 1097/2.1=33...(16) HZ PHE 47 + HG LEU 87 OK 38 92 45 91 2.2-6.6 290/3.0=30, 321/5.5=28, 3103/3.0=28, 3153/6.7=25...(11) H LEU 86 - HG LEU 387 far 0 100 0 - 5.8-10.9 HZ PHE 47 - HG LEU 387 far 0 92 0 - 6.0-10.2 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.8-10.5 Violated in 3 structures by 0.08 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.4-4.2 1110/3.0=65, 1104/2.1=61, 3091/2.1=42, 5.3=38...(19) H LEU 87 - HG LEU 387 far 0 100 0 - 4.8-9.2 H ARG 46 - HG LEU 87 far 0 60 0 - 9.6-13.5 Violated in 3 structures by 0.04 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 1.5-4.6 3098/2.1=85, 1119/3.0=81, 364/3100=80, 5.5=76...(18) H VAL 88 - HG LEU 387 poor 15 97 23 70 4.3-9.1 3093/2.1=26, 5.0/3127=26, 1124/4278=20, 3098/3126=15...(7) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 5.28 A increased from 4.97 A): 2 out of 5 assignments used, quality = 0.93: HZ PHE 47 + HB3 LEU 87 OK 85 92 93 99 1.7-6.0 321/4.2=54, 3153/5.8=50, 290/1.8=50, 4203/6.7=42...(12) H LEU 86 + HB3 LEU 87 OK 57 100 58 100 3.9-6.2 359/4.0=85, 377/3.0=66, 362/4.2=61, 6.5=53...(12) HZ PHE 47 - HB3 LEU 387 far 2 92 3 - 4.6-12.0 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 6.4-9.7 H LEU 86 - HB3 LEU 387 far 0 100 0 - 6.5-12.8 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 1.8-3.9 4.2=100 H VAL 88 - HB3 LEU 387 poor 12 100 28 42 3.7-11.3 3093/3.1=18, 1123/837=13, 371/2.9=11, 3102/3.0=7 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 5 assignments used, quality = 0.91: HZ PHE 47 + HB2 LEU 87 OK 71 78 93 98 1.5-6.0 290=43, 3153/5.8=40, 3103/1.8=40, 321/4.2=39...(12) H LEU 86 + HB2 LEU 87 OK 69 96 73 100 3.7-5.6 363/1110=83, 377/3.0=52, 362/4.2=48, 383/3131=47...(16) HZ PHE 47 - HB2 LEU 387 far 0 78 0 - 5.7-12.0 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 5.9-9.7 H LEU 86 - HB2 LEU 387 far 0 96 0 - 7.9-12.0 Violated in 0 structures by 0.00 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.2-3.5 4.0=100 H LEU 87 - HB2 LEU 387 far 0 97 0 - 6.6-10.5 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 1.7-4.5 4.2=100 H VAL 88 - HB2 LEU 387 far 0 100 0 - 5.0-10.9 Violated in 1 structures by 0.01 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 2.1-3.7 4.0=100 H LEU 87 - HB3 LEU 387 far 0 97 0 - 5.0-11.1 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 3 out of 12 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 + QD2 LEU 387 OK 49 100 58 86 1.5-4.4 3115/4280=29, 3116=26, 2.1/3127=13, 3126/2.1=9...(25) QD1 LEU 84 + QD2 LEU 87 OK 36 100 45 80 1.6-4.8 4312/4280=27, 2.3/3114=20, 3067/4222=16, 3067/3134=13...(14) QD1 LEU 84 - QD2 LEU 387 poor 17 100 30 55 1.8-6.6 2997/4280=23, 2.3/3114=13, 3067/3134=8, 3067/1780=7...(12) ?HB3 LEU 73 - QD2 LEU 87 poor 7 95 25 29 1.6-5.1 205/3090=7, 1932/3134=7, 1918/3110=5, 216/215=4...(7) QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.3-7.4 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 4.6-9.2 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.6-8.5 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 6.7-10.0 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 7.3-12.3 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.52 A increased from 3.13 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.5-3.7 3115/2.1=81, 2.1/3134=42, 3125/2.1=29, ~3133=29...(31) QD1 LEU 73 + QD2 LEU 387 OK 89 99 90 100 2.3-4.1 4280=99, 4278/2.1=69, ~4186=37, ~4271=33...(24) ?HB3 LEU 73 - QD2 LEU 87 poor 5 39 55 25 1.6-5.1 1777/3134=9, 206/3090=4, 2940/3124=3, 210/3089=3...(8) HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 4.9-7.7 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 5.5-9.3 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.0-8.3 HB3 ARG 44 - QD2 LEU 387 far 0 81 0 - 6.1-9.6 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 3 out of 14 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 56 100 68 84 2.0-4.2 2.1/3116=24, 3127=23, 3125/4280=16, 3126/2.1=12...(18) HG LEU 86 + QD2 LEU 87 OK 35 100 43 83 1.4-6.8 ~3049=34, 3076/4.7=19, 3121/2.1=14, ~3052=14...(16) HG LEU 84 - QD2 LEU 87 far 16 92 18 - 2.4-7.2 HG LEU 84 - QD2 LEU 387 poor 13 92 28 52 1.9-9.2 2.5/3114=17, 2993/4280=16, 3.7/3124=7, 2.1/3109=6...(10) HG LEU 86 - QD2 LEU 387 far 12 100 13 - 2.6-9.2 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 5.4-9.6 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 6.1-12.5 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 6.1-10.4 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 6.4-9.3 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 6.9-10.8 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 7.4-10.0 HB3 GLU 41 - QD2 LEU 387 far 0 99 0 - 8.0-13.9 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 HB2 LEU 87 - QD2 LEU 387 far 17 100 18 - 3.1-5.6 HB VAL 88 - QD2 LEU 87 far 12 100 13 - 2.8-6.7 HB VAL 88 - QD2 LEU 387 poor 10 100 33 31 2.4-9.4 3160/3093=10, 3122/3116=5, 6.6/349=4, 346/4.1=4...(8) Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 2 out of 22 assignments used, quality = 0.59: QB LEU 84 + QD2 LEU 87 OK 43 100 45 95 1.8-5.6 3117/2.1=27, ~3123=25, 2.5/3124=20, ~3128=19...(26) QB LEU 84 + QD2 LEU 387 OK 28 100 48 58 1.4-8.1 3117/2.1=11, 2939/4280=10, 2.5/3124=9, 2938/3134=8...(16) HB2 LEU 86 - QD2 LEU 87 poor 18 98 25 72 2.7-7.6 ~3049=21, 3084/4.7=19, 6.1/847=13, 3.9/1097=11...(12) HG2 ARG 70 - QD2 LEU 87 far 10 97 10 - 3.3-10.2 ?HB3 LEU 73 - QD2 LEU 87 poor 8 28 30 - 1.6-5.1 HB2 LEU 86 - QD2 LEU 387 far 5 98 5 - 3.6-10.1 HG2 ARG 70 - QD2 LEU 387 far 5 97 5 - 3.3-12.0 QE MET 83 - QD2 LEU 87 far 0 87 0 - 3.9-7.0 QE MET 83 - QD2 LEU 387 far 0 87 0 - 4.8-7.7 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 5.4-9.6 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 6.0-12.9 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 6.1-10.4 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 6.8-10.9 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 7.0-9.5 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 7.7-11.9 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 8.0-13.9 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 8.1-11.4 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.2-11.5 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 8.9-13.5 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 9.2-13.0 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 9.5-11.8 Violated in 4 structures by 0.42 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.58: QD1 LEU 73 + QD1 LEU 87 OK 58 99 63 94 1.4-4.2 2.1/3133=33, 3110/2.1=24, 1918=19, 3125/2.1=18...(25) ?HB3 LEU 73 - QD1 LEU 87 poor 10 39 25 - 2.6-5.8 QD1 LEU 73 - QD1 LEU 387 far 5 99 5 - 3.3-5.2 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 4.8-8.3 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 4.9-7.3 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 5.7-8.4 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 7.4-10.8 Violated in 16 structures by 0.66 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 87 + QD1 LEU 387 OK 68 100 78 88 1.5-4.4 3109=23, 3127/2.1=18, 3134/4186=17, 2.1/3126=11...(28) ?HB3 LEU 73 - QD1 LEU 87 poor 16 100 25 62 2.6-5.8 1895/3115=29, 1894/3133=18, 1933=12, 354/3.1=8...(10) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 4.8-8.9 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 5.6-10.9 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.70 A increased from 3.12 A): 3 out of 20 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 97 100 98 100 1.7-3.4 2.5/3123=69, 3114/2.1=40, 3.1/3097=39, 322=39...(31) QB LEU 84 + QD1 LEU 387 OK 39 100 45 87 1.9-7.5 3114/2.1=26, 2938/4186=23, 4248/2431=18, 3008/6.8=16...(20) HB2 LEU 86 + QD1 LEU 87 OK 31 98 33 97 3.7-6.1 3.1/3049=77, 3084/1104=31, ~3052=17, 3114/2.1=17...(18) ?HB3 LEU 73 - QD1 LEU 87 poor 15 28 55 - 2.6-5.8 HG2 ARG 70 - QD1 LEU 387 far 7 97 8 - 3.0-12.5 HB2 LEU 86 - QD1 LEU 387 poor 7 98 30 23 2.4-11.5 3084/3096=9, 6.1/843=6, 3114/3116=5, 6.9/837=4 QE MET 83 - QD1 LEU 87 far 2 87 3 - 4.3-6.4 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 5.1-8.0 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 5.3-12.7 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 5.6-8.0 QE MET 83 - QD1 LEU 387 far 0 87 0 - 5.7-9.2 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 6.4-8.9 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 6.5-9.0 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 6.8-11.4 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 7.0-13.0 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 7.1-11.0 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 7.1-11.9 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.8-11.9 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 3 out of 13 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD1 LEU 87 OK 43 100 45 95 1.5-5.9 2.1/3049=79, 3076/1104=21, ~3052=15, 3066/3133=12...(17) HG LEU 87 + QD1 LEU 387 OK 21 100 25 85 2.0-5.7 2.1/3116=25, 3127/2.1=21, 3126=19, 3132/4186=17...(18) HG LEU 84 - QD1 LEU 87 far 16 92 18 - 3.2-5.5 HG LEU 84 - QD1 LEU 387 poor 9 92 28 36 1.7-9.2 ~3114=8, 2992=8, 4184/4186=6, 2.5/322=5...(9) HG LEU 86 - QD1 LEU 387 poor 7 100 25 30 2.8-10.6 3066/4186=14, 3076/3096=6, 7.9/3116=4, 347/348=3...(7) HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 5.1-8.3 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 5.7-9.6 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 6.4-8.9 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 6.8-10.8 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 7.1-11.9 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 7.1-11.4 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 8.9-12.2 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 4 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-3.2 3.1=100 HB VAL 88 + QD1 LEU 87 OK 35 97 53 69 2.1-5.7 3.9/1123=32, 4.5/1132=13, 7.4=10, 6.6/348=10...(12) HB2 LEU 87 - QD1 LEU 387 far 7 99 8 - 2.9-7.4 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 4.5-8.7 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 10 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.1-2.8 318=50, 3128/2.1=39, 3.0/3097=33, 2.5/3117=30...(21) HA LEU 84 - QD1 LEU 387 far 5 100 5 - 3.7-7.0 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.5-9.1 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 6.7-11.1 HA2 GLY 94 - QD1 LEU 387 far 0 100 0 - 7.1-14.4 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 8.1-11.2 HA3 GLY 94 - QD1 LEU 387 far 0 63 0 - 8.4-15.7 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 8.8-12.1 HA LEU 93 - QD1 LEU 387 far 0 99 0 - 9.4-14.4 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.58 A increased from 4.07 A): 2 out of 10 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.4-4.2 3123/2.1=96, 3128/2.1=74, 3131/3.1=52, 3017/4.7=48...(22) HA LEU 84 + QD2 LEU 387 OK 45 100 48 95 2.1-6.8 2940/4280=44, 3123/3116=32, 2.5/3114=30, 3128/3127=24...(19) HA LEU 62 - QD2 LEU 387 far 0 81 0 - 6.4-12.1 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 6.7-9.9 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 8.1-12.8 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 8.3-10.6 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 8.5-12.1 HA2 GLY 94 - QD2 LEU 387 far 0 100 0 - 9.2-14.0 HA LEU 93 - QD2 LEU 87 far 0 99 0 - 9.6-13.2 HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 2 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + HG LEU 87 OK 92 99 93 100 1.6-5.3 3115/2.1=99, 2.1/3132=57, 3110/2.1=47, ~3133=47...(27) QD1 LEU 73 + HG LEU 387 OK 40 99 40 100 3.8-6.7 4278=99, 4280/2.1=92, ~4229=67, ~4186=59...(15) ?HB3 LEU 73 - HG LEU 87 poor 5 39 53 26 3.7-6.2 1777/3132=13, 2940/3128=7, 206/203=3, 3110/2.1=3 HB3 ARG 44 - HG LEU 87 far 2 81 3 - 5.0-9.6 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 5.9-9.0 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 6.3-10.9 HB3 ARG 44 - HG LEU 387 far 0 81 0 - 8.7-12.9 Violated in 1 structures by 0.01 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 3 out of 12 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 387 OK 32 100 35 91 2.0-5.7 3115/4278=46, 3116/2.1=26, 2.1/3127=22, ~3116=13...(18) QD1 LEU 84 + HG LEU 87 OK 25 100 28 90 2.6-5.8 4312/4278=44, 4.0/3128=24, 3067/3132=17, 2997/3125=16...(15) ?HB3 LEU 73 - HG LEU 87 far 12 95 13 - 3.7-6.2 QD1 LEU 84 - HG LEU 387 far 5 100 5 - 3.5-8.9 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 4.0-8.0 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 5.7-11.2 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.3-9.9 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 8.0-11.5 QD2 LEU 45 - HG LEU 387 far 0 96 0 - 9.6-16.2 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 387 OK 94 100 100 95 2.0-4.2 3116/2.1=32, 3110/4278=28, 3111=27, ~3116=18...(23) ?HB3 LEU 73 + HG LEU 87 OK 23 100 35 65 3.7-6.2 1894/3132=25, 1895/3125=22, 1933/2.1=20, 354/3.0=12...(7) HG LEU 65 - HG LEU 87 far 2 63 3 - 4.0-10.5 HG LEU 65 - HG LEU 387 far 0 63 0 - 7.3-15.3 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 8 assignments used, quality = 0.90: HA LEU 84 + HG LEU 87 OK 90 100 90 100 1.2-4.3 3123/2.1=93, 3131/3.0=58, 3124/2.1=50, 3017/3100=46...(20) HA LEU 84 - HG LEU 387 poor 20 100 20 - 2.7-8.6 HA LYS 80 - HG LEU 87 far 0 73 0 - 5.6-10.7 HA LYS 80 - HG LEU 387 far 0 73 0 - 6.1-14.1 HA LEU 62 - HG LEU 87 far 0 92 0 - 6.9-11.2 HA LEU 62 - HG LEU 387 far 0 92 0 - 8.2-14.6 HA LEU 45 - HG LEU 87 far 0 100 0 - 9.5-13.9 HA2 GLY 94 - HG LEU 87 far 0 98 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 8 assignments used, quality = 0.00: ?HB3 LEU 73 + HB2 LEU 87 poor 14 32 45 - 2.5-6.6 HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 5.3-10.4 HG2 ARG 70 + HB2 LEU 387 far 0 73 0 - 5.8-17.1 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 7.7-10.3 QD LYS 80 + HB2 LEU 387 far 0 81 0 - 8.0-18.0 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 8.5-12.6 HB2 ARG 78 + HB2 LEU 87 far 0 87 0 - 9.4-14.3 Violated in 11 structures by 0.61 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.50 A increased from 5.21 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 87 OK 100 100 100 100 3.2-5.6 3115/3.1=98, 1103/1110=68, 3125/3.0=57, ~3133=53...(25) QD1 LEU 73 - HB2 LEU 387 far 15 100 15 - 5.5-7.2 QD2 LEU 62 - HB2 LEU 387 poor 11 99 25 43 5.2-12.3 1124/4.6=12, 3141/5.9=11, 2314/7.6=9, 2262/6.4=8...(6) QD2 LEU 62 - HB2 LEU 87 far 7 99 8 - 6.0-10.4 ?HB3 LEU 73 - HB2 LEU 87 lone 4 39 75 15 2.5-6.6 2940/3131=8, 3125/3.0=4, 3110/3.1=3 HB3 ARG 44 - HB2 LEU 87 lone 0 92 40 1 3.9-8.3 HB3 ARG 44 - HB2 LEU 387 far 0 92 0 - 9.5-14.5 Violated in 1 structures by 0.00 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.95: HA LEU 84 + HB2 LEU 87 OK 95 97 98 100 1.5-4.8 3123/3.1=69, 3128/3.0=59, 3017/4.0=51, 3020/4.2=41...(16) HA ARG 66 - HB2 LEU 87 poor 15 65 23 - 3.3-6.9 HA ARG 66 - HB2 LEU 387 poor 11 65 45 38 1.2-13.6 4226/3.1=18, 2431/3.1=10, 4226/354=8, ~2413=4...(6) HA LEU 84 - HB2 LEU 387 far 0 97 0 - 5.4-10.8 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 5.9-10.2 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 6.1-15.8 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.2-11.8 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 8.0-12.3 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 8.5-15.6 HA2 GLY 94 - HB2 LEU 87 far 0 90 0 - 9.9-13.7 Violated in 1 structures by 0.02 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 1.5-4.1 3133/2.1=71, ~3115=70, 3134/2.1=57, 1102/3100=55...(27) QD2 LEU 73 + HG LEU 387 OK 30 100 30 100 4.1-6.9 2.1/4278=94, 4186/2.1=83, ~4270=69, ~4229=67...(15) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.4-3.2 2.1/3115=88, 3134/2.1=47, 3132/2.1=40, 1932=35...(32) QD2 LEU 73 + QD1 LEU 387 OK 25 100 25 100 3.7-5.4 4186=92, 4187/3049=57, ~4229=48, ~4278=45...(22) Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD2 LEU 87 OK 97 100 98 99 1.3-3.2 3133/2.1=46, ~3115=41, 2.1/3110=32, 1780=31...(32) QD2 LEU 73 + QD2 LEU 387 OK 64 100 65 98 2.1-4.4 2.1/4280=63, 4186/2.1=54, ~4270=40, ~4278=36...(20) Violated in 0 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 11 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 6 83 8 - 3.7-7.1 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 4.6-12.4 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 5.2-7.4 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.5-11.9 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.6-12.4 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 8.2-15.0 QG2 VAL 77 - HB VAL 88 far 0 73 0 - 9.4-13.5 QG2 VAL 77 - HB VAL 388 far 0 73 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 10 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QG1 VAL 77 far 2 98 3 - 3.0-7.4 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 4.4-6.5 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.0-9.3 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 7.9-12.2 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 7.9-10.7 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 12 83 15 - 2.8-5.3 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 3.4-9.7 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 4.4-6.5 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 6.9-10.1 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 6.9-9.9 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 7.8-12.5 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 7.9-12.2 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 7.9-10.7 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 7.9-12.3 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 9.2-11.7 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 13 assignments used, quality = 0.00: HB2 LEU 62 + HA VAL 388 far 9 87 10 - 3.3-14.4 QB LEU 84 + HA VAL 88 far 4 81 5 - 5.0-7.2 HB2 LEU 62 + HA VAL 88 far 0 87 0 - 6.2-9.3 HB2 LEU 86 + HA VAL 388 far 0 57 0 - 6.5-16.4 HG LEU 89 + HA VAL 88 far 0 100 0 - 6.6-7.8 QB LEU 84 + HA VAL 388 far 0 81 0 - 7.1-11.3 HB2 LEU 86 + HA VAL 88 far 0 57 0 - 7.4-9.2 HG LEU 89 + HA VAL 388 far 0 100 0 - 8.4-13.4 HG2 ARG 70 + HA VAL 88 far 0 97 0 - 9.3-12.7 QD LYS 80 + HA VAL 88 far 0 99 0 - 9.4-14.9 HG2 ARG 70 + HA VAL 388 far 0 97 0 - 10.0-17.7 Violated in 19 structures by 0.64 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 5.50 A increased from 4.67 A): 3 out of 7 assignments used, quality = 0.93: QB ARG 66 + HA VAL 88 OK 81 85 95 100 4.1-6.1 4199/3.2=75, ~4234=66, 2425/676=65, ~3844=62...(26) HB3 PRO 112 + HA VAL 88 OK 45 63 73 100 3.8-7.0 ~3794=68, ~3149=64, ~3789=58, ~3778=57...(14) QB ARG 66 + HA VAL 388 OK 31 85 50 73 2.0-11.7 ~3144=14, ~2411=14, ~4230=14, 2425/676=14...(12) QB ALA 61 - HA VAL 88 poor 18 95 25 77 5.4-8.6 1597/3140=58, 6.0/3141=29, 1166/3158=22 HB3 PRO 112 - HA VAL 388 far 2 63 3 - 6.1-12.0 QB ALA 61 - HA VAL 388 far 0 95 0 - 7.2-11.5 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 99 1.7-5.1 2405/3154=61, 1153/3155=48, 291/3153=45, 2409/3158=39...(12) QD2 LEU 65 - HA VAL 388 far 0 97 0 - 6.4-9.1 HG2 ARG 44 - HA VAL 88 far 0 89 0 - 8.3-12.0 Violated in 1 structures by 0.03 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.50 A increased from 5.12 A): 2 out of 8 assignments used, quality = 0.94: QD2 LEU 62 + HA VAL 88 OK 89 97 93 100 2.6-6.5 4207/3.2=89, 2374/3140=65, 2314/3.6=57, ~2288=56...(17) QD2 LEU 62 + HA VAL 388 OK 42 97 48 93 2.3-9.1 ~4300=70, 2314/3.6=21, 2310/95=20, 2262/3.2=15...(12) QD1 LEU 73 - HA VAL 88 far 2 90 3 - 5.8-8.6 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 6.7-11.1 QD1 LEU 73 - HA VAL 388 far 0 90 0 - 7.2-10.4 HB3 ARG 44 - HA VAL 388 far 0 100 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 2 out of 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 25 100 38 66 2.6-4.6 4.2/1121=27, 1110/1107=19, 5.8/676=13, 6.4/1138=10...(8) HB2 LEU 87 - QG2 VAL 388 lone 2 100 23 9 1.7-10.4 354/6.2=3, 1110/1107=2, ~346=2, ~3113=2 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 4.8-7.2 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 10 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 388 far 0 100 0 - 3.7-11.9 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 4.6-6.5 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 5.2-7.4 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 7.4-10.3 HG2 GLU 41 - QG1 VAL 377 far 0 93 0 - 7.8-16.5 HB2 LEU 87 - QG1 VAL 377 far 0 100 0 - 8.0-12.4 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 8.2-14.1 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.3-11.5 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 4.41 A increased from 3.52 A): 2 out of 14 assignments used, quality = 0.94: QG ARG 66 + QG2 VAL 88 OK 91 99 93 100 3.1-5.3 3.4/4234=80, 2.1/3145=77, 2411=71, ~3147=64...(18) QG ARG 66 + QG2 VAL 388 OK 29 99 45 66 1.5-9.3 2411=23, 2.5/3150=16, 2.1/2425=15, 2412/2.1=13...(10) QG ARG 74 - QG2 VAL 88 far 2 95 3 - 4.6-9.5 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 5.1-11.7 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 5.7-9.9 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.3-11.1 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 6.5-10.3 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 7.0-14.4 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 7.1-8.9 HG2 LYS 80 - QG2 VAL 388 far 0 76 0 - 8.2-13.0 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 9.0-11.7 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 9.3-12.2 Violated in 1 structures by 0.05 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.58 A increased from 3.18 A): 1 out of 11 assignments used, quality = 0.90: QB ARG 66 + QG2 VAL 88 OK 90 95 95 100 1.5-4.2 3147/2.1=74, 2.5/4234=73, 2425=67, 2.1/4230=41...(20) HG3 PRO 112 - QG2 VAL 88 poor 17 68 25 - 2.8-6.1 QB ARG 66 - QG2 VAL 388 poor 15 95 35 45 2.4-7.6 2425=14, 2.1/4230=12, 3.2/3150=9, 2426/2.1=6...(8) HG LEU 84 - QG2 VAL 88 far 11 60 18 - 3.4-6.2 HG2 GLN 91 - QG2 VAL 388 far 10 97 10 - 2.1-10.6 HG2 GLN 91 - QG2 VAL 88 far 2 97 3 - 3.5-7.6 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 5.9-9.1 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 6.2-9.1 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 6.6-10.4 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 7.6-12.4 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.6-14.6 Violated in 5 structures by 0.10 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 18 assignments used, quality = 0.64: HB2 LEU 65 + QG1 VAL 88 OK 45 78 68 86 1.5-5.4 1.8/2364=46, 4.2/945=28, 2365=24, 6.2/3147=14...(10) QB GLU 76 + QG1 VAL 77 OK 34 77 48 93 3.2-4.1 2.5/2779=39, 4.0/2763=27, 2.5/4200=21, 5.5/672=20...(15) QB GLU 76 - QG1 VAL 377 poor 16 77 50 41 1.7-7.4 1731/2.1=11, 2.5/2779=9, 3.1/2770=7, 2.5/4200=5...(11) QG PRO 75 - QG1 VAL 377 lone 6 86 43 16 1.6-10.6 4.8/2770=5, 1731/2.1=4, 3.5/2694=3, ~1735=3 QG PRO 75 - QG1 VAL 77 far 2 86 3 - 3.7-6.4 QB ARG 70 - QG1 VAL 377 far 0 97 0 - 4.1-12.4 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 5.2-7.9 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.1-7.7 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 6.2-9.7 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 6.4-14.2 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 6.4-10.8 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.5-11.1 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 7.1-10.9 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 8.1-11.8 HB3 GLU 81 - QG1 VAL 377 far 0 59 0 - 8.3-16.2 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.8-11.3 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 8.8-14.4 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 9.4-14.6 Violated in 12 structures by 0.16 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 12 assignments used, quality = 0.72: QB ARG 66 + QG1 VAL 88 OK 72 100 73 100 1.6-4.5 3145/2.1=45, 2.1/4198=40, 941/945=36, 2.5/2430=36...(25) HG2 GLN 91 - QG1 VAL 388 far 9 87 10 - 2.9-10.2 HG2 GLN 91 - QG1 VAL 88 far 7 87 8 - 3.5-6.1 HB2 LYS 80 - QG1 VAL 377 far 4 88 5 - 2.8-13.3 QB ARG 66 - QG1 VAL 388 far 2 100 3 - 3.8-7.8 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 6.1-8.8 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.0-12.3 QB ARG 66 - QG1 VAL 377 far 0 99 0 - 7.2-14.3 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.7-10.2 HG LEU 96 - QG1 VAL 388 far 0 87 0 - 8.1-13.4 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 8.5-12.3 QB ARG 66 - QG1 VAL 77 far 0 99 0 - 9.1-12.0 Violated in 10 structures by 0.50 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.48 A increased from 3.77 A): 3 out of 8 assignments used, quality = 0.99: QD2 LEU 62 + QG2 VAL 88 OK 97 100 98 100 3.4-4.9 4207/2.1=96, 3747/3778=51, 3749/3149=51, ~2288=48...(17) QD1 LEU 73 + QG2 VAL 88 OK 28 99 38 76 4.1-6.7 1103/1107=29, 3115/6.6=25, 3130/6.7=19, 1124/1121=17...(7) QD2 LEU 62 + QG2 VAL 388 OK 22 100 25 90 4.4-6.2 ~4300=64, 2262/2.1=15, 2312/1160=15, 3141/3.2=14...(14) QD1 LEU 73 - QG2 VAL 388 far 10 99 10 - 4.6-8.2 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 5.6-9.7 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 7.2-13.4 Violated in 1 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.37: HG2 PRO 112 + QG2 VAL 88 OK 37 100 38 98 2.3-6.1 1.8/3778=52, 3789/2.1=50, ~3796=33, ~3794=33...(11) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 5.9-9.6 Violated in 17 structures by 0.92 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.54: HD2 ARG 66 + QG2 VAL 88 OK 54 96 58 99 3.3-5.2 3.2/3145=55, 2.5/4230=48, 184/4234=40, ~3147=38...(14) HD2 ARG 66 - QG2 VAL 388 poor 14 96 30 49 1.7-10.1 2.5/3144=14, 3.2/2425=11, 285/294=10, ~2412=7...(11) HA CYS 69 - QG2 VAL 88 far 2 92 3 - 4.3-6.4 HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 4.8-6.4 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 6.6-10.3 HA CYS 69 - QG2 VAL 388 far 0 92 0 - 6.9-11.4 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 7.6-11.5 HE2 LYS 80 - QG2 VAL 388 far 0 83 0 - 9.5-14.4 Violated in 15 structures by 1.10 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 4.12 A increased from 3.66 A): 1 out of 8 assignments used, quality = 0.90: HA GLU 85 + QG2 VAL 88 OK 90 100 93 97 1.7-4.4 3032/2.1=80, 3.0/1089=43, 3045/1121=42, ~3033=37...(6) HA ALA 63 - QG2 VAL 388 poor 13 63 20 - 2.7-12.1 HA ALA 63 - QG2 VAL 88 far 3 63 5 - 3.9-7.3 HA GLU 85 - QG2 VAL 388 far 0 100 0 - 6.0-8.8 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.5-8.8 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 8.4-12.3 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.2-11.7 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 9.6-11.5 Violated in 5 structures by 0.20 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.27: H GLY 128 + HB2 PRO 126 OK 27 89 100 31 2.2-4.5 7.1=24, 2.5/586=8 H ARG 70 - HB VAL 88 far 2 96 3 - 4.9-8.5 H ALA 115 - HB VAL 88 far 0 100 0 - 8.3-12.2 H ARG 70 - HB VAL 388 far 0 96 0 - 8.3-13.0 H VAL 104 - HB2 PRO 426 far 0 80 0 - 9.4-27.3 H VAL 104 - HB2 PRO 126 far 0 80 0 - 9.7-17.0 Violated in 4 structures by 0.01 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 4.21 A increased from 3.96 A): 1 out of 5 assignments used, quality = 0.91: HZ PHE 47 + HA VAL 88 OK 91 96 95 100 1.8-4.1 88=91, 2.2/3154=74, 4203/3.2=65, 294/3.2=64...(15) HZ PHE 47 - HA VAL 388 far 0 96 0 - 6.0-12.6 H LEU 86 - HA VAL 88 far 0 100 0 - 6.1-7.3 H LEU 86 - HA VAL 388 far 0 100 0 - 8.0-13.8 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 9 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 1.4-3.6 95=96, 2.2/3153=73, 316/3.2=57, 2405/3140=39...(20) HH2 TRP 72 - HA VAL 88 far 2 63 3 - 4.7-7.2 H GLU 67 - HA VAL 388 far 0 87 0 - 4.9-14.8 H GLU 67 - HA VAL 88 far 0 87 0 - 5.1-7.7 QE PHE 47 - HA VAL 388 far 0 100 0 - 5.9-10.6 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 6.2-13.6 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 7.0-15.8 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 7.0-9.6 H TRP 72 - HA VAL 88 far 0 73 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 99 3.0-3.9 1150/3153=61, 413/3158=56, 1159/3.2=48, 1153/3140=47...(12) H GLN 91 - HA VAL 388 far 2 99 3 - 4.9-13.2 H ALA 115 - HA VAL 88 far 0 76 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 5 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 5.7-8.2 H LEU 89 - HA VAL 388 far 0 96 0 - 6.8-10.8 H LEU 68 - HA VAL 388 far 0 99 0 - 7.3-14.4 H ALA 116 - HA VAL 88 far 0 93 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.5-2.9 3.0=100 H VAL 88 - HA VAL 388 far 0 92 0 - 6.7-11.4 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.89: H PHE 92 + HA VAL 88 OK 89 92 98 99 2.7-5.6 413/3155=63, 1169/3.2=55, 1165/3.0=54, 425/3154=46...(11) H PHE 92 - HA VAL 388 far 0 92 0 - 6.4-12.0 Violated in 1 structures by 0.03 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 1.7-3.9 4.5=92, 3166/2.1=83, 365/3.9=58, 1138/2.1=43...(11) H LEU 68 - HB VAL 88 far 5 90 5 - 4.9-10.0 H LEU 89 - HB VAL 388 far 0 81 0 - 6.0-10.8 H LEU 68 - HB VAL 388 far 0 90 0 - 7.4-13.6 H ALA 116 - HB VAL 88 far 0 76 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.2-3.4 3.9=94, 3161/2.1=82, 2768/2.1=67, 401/4.5=41...(16) H VAL 88 - HB VAL 388 far 0 92 0 - 5.1-10.9 Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.4-2.4 1121=92, 3.0/676=55, 3160/2.1=52, 2768/2.1=50...(20) H VAL 88 - QG2 VAL 388 far 7 92 8 - 3.4-8.2 Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.36 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.94: H ARG 66 + QG2 VAL 88 OK 94 97 98 100 1.9-4.9 944=97, 3.0/4234=86, 2767/2.1=81, 3.3/3145=61...(17) H ARG 66 - QG2 VAL 388 far 12 97 13 - 4.4-8.9 Violated in 4 structures by 0.09 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.5-3.9 4.1=100 H LEU 89 - QG2 VAL 388 far 6 60 10 - 4.1-8.7 H LEU 68 - QG2 VAL 88 far 6 73 8 - 4.7-7.3 H LEU 68 - QG2 VAL 388 far 0 73 0 - 6.5-11.1 H SER 79 - QG2 VAL 88 far 0 100 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.25 A increased from 4.00 A): 2 out of 8 assignments used, quality = 0.99: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.0-4.4 316=88, 2.2/294=76, 2.2/3165=73, 95/3.2=63...(27) H GLU 67 + QG2 VAL 88 OK 62 97 65 99 3.8-6.4 3.6/4234=73, 210/3162=53, 3.8/3145=52, 953/4230=37...(9) QE PHE 47 - QG2 VAL 388 far 7 98 8 - 3.8-9.0 H GLU 67 - QG2 VAL 388 far 7 97 8 - 4.3-10.7 HH2 TRP 72 - QG2 VAL 388 poor 6 83 33 21 3.9-11.8 204/6.2=6, 3823/3844=5, 3095/6.2=4, 2437/2425=3...(6) HH2 TRP 72 - QG2 VAL 88 far 2 83 3 - 3.6-6.6 HZ2 TRP 72 - QG2 VAL 388 far 0 95 0 - 5.2-13.6 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 5.3-8.4 Violated in 0 structures by 0.00 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.28: QD PHE 47 + QG2 VAL 88 OK 28 87 33 100 3.5-5.9 2.2/316=65, 3.8/294=52, 2761/2.1=43, ~95=35...(13) QD PHE 47 - QG2 VAL 388 far 0 87 0 - 5.5-9.9 Violated in 18 structures by 1.03 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 8 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 1.8-3.1 4.1=83, 3159/2.1=59, 365/4.0=46, 1138/2.1=36...(18) H LEU 89 - QG1 VAL 388 far 6 81 8 - 3.9-8.7 H SER 79 - QG1 VAL 77 far 5 95 5 - 4.2-7.0 H LEU 68 - QG1 VAL 88 far 0 90 0 - 4.9-7.7 H SER 79 - QG1 VAL 377 far 0 95 0 - 4.9-11.0 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.2-8.0 H LEU 68 - QG1 VAL 388 far 0 90 0 - 7.3-11.3 H ALA 116 - QG1 VAL 388 far 0 76 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 3 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 3.3-3.9 4.0=98, 3161/2.1=82, 3160/2.1=70, 401/4.1=42...(22) H VAL 88 - QG1 VAL 388 far 9 76 13 - 4.0-9.3 H VAL 88 - QG1 VAL 77 far 0 75 0 - 9.0-12.2 Violated in 1 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.25 A increased from 4.00 A): 1 out of 8 assignments used, quality = 0.89: HB2 PHE 92 + HA LEU 89 OK 89 100 98 92 2.0-4.3 2.4/3192=53, 3185/856=41, 473/3.0=31, 4.0/2935=26...(7) HE2 LYS 80 - HA GLN 382 far 0 52 0 - 5.8-21.2 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 6.0-9.9 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 6.1-14.6 HB2 PHE 92 - HA LEU 389 far 0 100 0 - 6.5-13.4 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.6-8.8 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 6.9-15.1 HA CYS 69 - HA LEU 89 far 0 97 0 - 8.8-12.6 Violated in 1 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 1 out of 15 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 84 -?HB3 LEU 73 poor 19 51 93 40 1.7-4.4 3067/1781=38, 8.6/3051=2, 2573/2582=2 QD1 LEU 87 - HB3 LEU 89 far 15 100 15 - 3.4-7.5 QD1 LEU 87 -?HB3 LEU 73 poor 13 51 55 45 2.6-5.8 3133/1781=34, 3049/3051=11, 3095/191=7 QD1 LEU 84 -?HB3 LEU 373 far 1 51 3 - 4.4-10.4 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 4.4-7.5 QD2 LEU 89 - HB3 LEU 389 far 0 100 0 - 5.8-13.6 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 6.9-9.5 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 7.1-9.7 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 7.4-11.2 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 21 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG2 ARG 70 -?HB3 LEU 373 poor 10 51 20 - 3.1-17.1 QB LEU 84 -?HB3 LEU 73 far 6 45 13 - 3.4-7.0 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 4.7-7.7 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 5.0-8.0 HB2 LEU 86 - HB3 LEU 389 far 0 81 0 - 5.1-18.1 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 5.6-9.9 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 5.7-17.4 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 6.6-11.6 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 6.9-13.9 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 7.1-12.1 QD LYS 80 - HB3 LEU 89 far 0 100 0 - 8.0-15.1 QD LYS 80 - HB3 LEU 389 far 0 100 0 - 8.5-17.9 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 17 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HB3 LEU 89 far 0 96 0 - 4.9-7.0 HB2 LEU 89 - HB3 LEU 389 far 0 100 0 - 5.7-16.6 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 6.2-10.8 HG3 GLU 67 - HB3 LEU 389 far 0 89 0 - 7.0-20.3 HB2 GLN 64 - HB3 LEU 389 far 0 96 0 - 7.8-18.5 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 8.6-17.5 HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 9.4-21.1 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 9.4-13.7 HG2 PRO 58 - HB3 LEU 89 far 0 97 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 4.7-10.3 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.2-6.9 HB3 LEU 89 - HB2 LEU 389 far 0 100 0 - 5.7-16.6 HB3 LEU 86 - HB2 LEU 389 far 0 100 0 - 6.1-19.2 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 6.2-15.3 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 6.2-9.7 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 8.2-14.1 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 8 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 62 - HG LEU 89 far 2 76 3 - 4.8-10.7 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 5.5-9.3 HB3 LEU 89 - HG LEU 389 far 0 100 0 - 5.7-17.4 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 6.6-15.5 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 7.0-10.8 HB3 LEU 86 - HG LEU 389 far 0 100 0 - 7.8-19.7 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 5.1-8.6 QD2 LEU 89 - HG LEU 389 far 0 100 0 - 5.5-15.2 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 5.6-8.0 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 6.8-11.4 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 7.2-12.9 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 8.4-11.1 QD1 LEU 84 - HG LEU 389 far 0 100 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 9 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 GLU 114 - HG LEU 89 far 2 99 3 - 4.8-10.1 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.3-8.7 HB2 LEU 89 - HG LEU 389 far 0 96 0 - 6.1-18.5 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 7.0-22.6 HG3 GLU 67 - HG LEU 389 far 0 73 0 - 7.5-23.0 HB2 GLN 64 - HG LEU 389 far 0 100 0 - 7.8-20.9 HG3 GLU 85 - HG LEU 389 far 0 85 0 - 8.3-19.8 QB GLN 107 - HG LEU 89 far 0 81 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 5.24 A increased from 4.66 A): 2 out of 9 assignments used, quality = 0.97: QD2 LEU 62 + HA LEU 89 OK 96 100 98 99 1.4-5.6 2314/3.0=61, 4207/5.8=56, 147/3192=44, 3148/5.8=31...(14) QD2 LEU 62 + HA LEU 389 OK 29 100 43 69 1.5-8.1 2314/2.9=23, 3141/5.3=14, 2311/3.6=12, 2267/5.3=10...(12) QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.6-8.6 QD1 LEU 73 - HA GLN 382 far 0 77 0 - 8.1-11.3 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.8-11.0 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 9.8-13.3 QD1 LEU 73 - HA LEU 389 far 0 97 0 - 9.9-12.4 QD2 LEU 62 - HA GLN 382 far 0 81 0 - 10.0-14.6 Violated in 1 structures by 0.03 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 11 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 89 - QD1 LEU 389 far 0 100 0 - 4.2-15.4 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 4.4-7.5 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 5.4-13.3 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 5.8-8.8 HB3 LEU 86 - QD1 LEU 389 far 0 100 0 - 6.4-17.8 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 6.8-9.8 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 7.8-13.6 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 8.0-16.9 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 18 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.0-2.5 3.1=96, ~1942=33, 3183/2.1=30, 1.8/1939=25...(14) HB2 LEU 86 - QD1 LEU 89 far 2 63 3 - 3.4-7.0 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 4.8-8.2 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 5.1-16.9 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 5.7-8.6 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 5.7-13.3 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 5.9-12.6 HB2 LEU 86 - QD1 LEU 389 far 0 63 0 - 6.6-18.1 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 6.8-9.7 QD LYS 80 - QD1 LEU 389 far 0 100 0 - 7.1-17.2 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.7-11.7 HG3 PRO 109 - QD1 LEU 389 far 0 96 0 - 7.7-20.0 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 7.8-14.0 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 8.3-12.0 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 8.8-18.2 HG2 ARG 70 - QD1 LEU 345 far 0 58 0 - 8.9-23.5 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 1 out of 18 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 1.9-2.8 3.1=100 HB2 PRO 38 - QD1 LEU 45 far 3 56 5 - 3.7-8.0 HG3 GLU 85 - QD1 LEU 89 far 2 85 3 - 3.8-7.1 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 4.9-19.3 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 5.1-8.7 HB2 LEU 89 - QD1 LEU 389 far 0 96 0 - 5.6-16.5 HG3 GLU 67 - QD1 LEU 345 far 0 38 0 - 6.3-24.0 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 6.6-9.2 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 7.0-17.3 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 7.3-10.5 HB2 GLN 64 - QD1 LEU 389 far 0 100 0 - 8.0-17.4 HG3 GLU 67 - QD1 LEU 389 far 0 73 0 - 8.2-18.9 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 8.6-13.9 HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 9.1-14.0 HG3 GLU 76 - QD1 LEU 45 far 0 59 0 - 9.2-17.7 QB GLN 107 - QD1 LEU 389 far 0 81 0 - 9.3-20.2 HB2 GLN 64 - QD1 LEU 345 far 0 60 0 - 9.5-22.4 HG2 PRO 58 - QD1 LEU 389 far 0 89 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 389 far 0 100 0 - 5.1-16.9 QD2 LEU 93 - HG LEU 89 far 0 81 0 - 5.2-9.6 QD2 LEU 93 - HG LEU 389 far 0 81 0 - 7.1-17.5 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 22 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.4-3.2 3.1=100 HG3 GLU 114 - QD2 LEU 89 far 5 99 5 - 3.9-7.4 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 4.5-10.4 HG3 GLU 67 - QD2 LEU 345 far 0 70 0 - 4.6-23.6 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 5.6-16.0 HB2 LEU 89 - QD2 LEU 389 far 0 96 0 - 5.7-14.6 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 5.8-17.3 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 6.2-9.3 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 6.2-8.7 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 6.7-11.5 HB2 GLN 64 - QD2 LEU 345 far 0 98 0 - 7.1-21.6 HG3 GLU 67 - QD2 LEU 389 far 0 73 0 - 7.3-18.2 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 7.5-11.9 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 7.5-13.4 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.6-10.7 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 8.5-12.8 HG3 GLU 76 - QD2 LEU 45 far 0 97 0 - 8.6-18.9 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 8.7-16.0 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 8.9-13.3 HB VAL 119 - QD2 LEU 389 far 0 99 0 - 9.0-14.9 QB GLN 107 - QD2 LEU 389 far 0 81 0 - 9.4-18.1 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 2 out of 19 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 2.1-3.2 3.1=79, 1.8/1942=59, 2.9/764=37, ~1939=31...(11) HG3 PRO 109 - QD2 LEU 89 far 0 96 0 - 3.7-7.7 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 4.1-11.8 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 4.7-7.8 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 5.5-15.2 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.0-8.4 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 6.4-8.5 HB2 LEU 86 - QD2 LEU 389 far 0 63 0 - 6.7-16.3 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 7.5-11.5 HG2 ARG 70 - QD2 LEU 345 far 0 96 0 - 7.5-23.5 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.5-11.2 HG3 PRO 109 - QD2 LEU 389 far 0 96 0 - 8.1-17.7 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 8.2-11.5 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 8.6-17.4 QD LYS 80 - QD2 LEU 89 far 0 100 0 - 9.2-14.5 QD LYS 80 - QD2 LEU 389 far 0 100 0 - 9.2-16.9 HG2 ARG 70 - QD2 LEU 45 far 0 96 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 3.18 A increased from 2.99 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.0-3.1 3.1=100 HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 4.2-7.1 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 4.4-11.2 HB3 LEU 89 - QD2 LEU 389 far 0 100 0 - 5.8-13.6 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 6.0-8.7 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 6.5-8.4 HB3 LEU 86 - QD2 LEU 389 far 0 100 0 - 7.4-15.9 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 7.5-12.2 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 7.7-16.6 HB3 LEU 65 - QD2 LEU 345 far 0 92 0 - 9.5-19.1 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 9.6-12.2 Violated in 1 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.78 A increased from 4.25 A): 2 out of 9 assignments used, quality = 0.96: HB2 PHE 92 + QD2 LEU 89 OK 94 100 95 99 2.2-4.7 2.4/3200=78, 3168/856=74, 3234=39, 473/3198=34...(8) HB2 CYS 49 + QD2 LEU 45 OK 27 83 73 44 3.4-6.2 2002/6.3=26, 7.3/748=24 HB2 PHE 92 - QD2 LEU 389 far 2 100 3 - 5.2-11.7 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 6.0-13.1 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 6.1-9.9 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 6.9-9.9 HA CYS 69 - QD2 LEU 345 far 0 85 0 - 7.7-19.7 HD2 ARG 66 - QD2 LEU 345 far 0 94 0 - 8.1-22.9 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.39 A increased from 5.08 A): 1 out of 6 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 2.6-5.6 5.4=98, 3.6/363=86, 1891/3.0=78, 1144/3.0=78...(10) H GLY 94 - HG LEU 389 far 0 98 0 - 6.0-17.0 H GLY 94 - HG LEU 89 far 0 98 0 - 6.6-11.2 H GLU 90 - HG LEU 389 far 0 85 0 - 6.8-17.5 H ALA 117 - HG LEU 89 far 0 99 0 - 7.9-11.9 H ALA 117 - HG LEU 389 far 0 99 0 - 8.0-19.9 Violated in 2 structures by 0.02 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 7 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 3.3-4.7 5.2=94, 3198/2.1=93, 1131/3.0=92, 3196/2.1=90...(12) H ALA 116 - HG LEU 389 far 0 100 0 - 6.0-18.2 H ALA 116 - HG LEU 89 far 0 100 0 - 6.2-9.8 H LEU 89 - HG LEU 389 far 0 100 0 - 6.6-15.6 H GLN 59 - HG LEU 389 far 0 85 0 - 9.0-18.5 H LEU 68 - HG LEU 389 far 0 100 0 - 9.4-20.0 H GLN 59 - HG LEU 89 far 0 85 0 - 9.9-15.5 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 11 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-3.0 3.9=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 5.7-9.7 H LEU 89 - HB3 LEU 389 far 0 99 0 - 6.9-13.7 H ALA 116 - HB3 LEU 389 far 0 99 0 - 7.4-16.9 H LEU 68 - HB3 LEU 389 far 0 95 0 - 8.3-17.4 H GLN 59 - HB3 LEU 389 far 0 97 0 - 9.3-17.0 H LEU 68 - HB3 LEU 89 far 0 95 0 - 9.4-13.3 H GLN 59 - HB3 LEU 89 far 0 97 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.1 3.9=100 H LEU 89 - HB2 LEU 389 far 0 100 0 - 5.7-15.0 H ALA 116 - HB2 LEU 389 far 0 100 0 - 7.0-18.0 H ALA 116 - HB2 LEU 89 far 0 100 0 - 7.3-10.3 H LEU 68 - HB2 LEU 389 far 0 100 0 - 9.8-18.4 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 7 assignments used, quality = 0.83: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 30 75 40 99 3.7-5.0 385=95, 356/3.6=35, 360/381=28, 355/6.7=17...(7) H GLU 85 - HA LEU 89 far 0 96 0 - 6.7-8.8 HE21 GLN 71 - HA GLN 382 far 0 82 0 - 7.2-23.7 H GLN 82 - HA GLN 382 far 0 76 0 - 7.6-20.6 H GLU 85 - HA GLN 382 far 0 75 0 - 7.9-18.7 H GLU 85 - HA LEU 389 far 0 96 0 - 9.5-16.3 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 10 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.6-2.9 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.0-8.2 H ALA 116 - HA LEU 389 far 0 100 0 - 6.4-15.3 H GLN 59 - HA LEU 389 far 0 85 0 - 7.2-15.8 H LEU 89 - HA GLN 82 far 0 83 0 - 7.8-10.3 H LEU 89 - HA LEU 389 far 0 100 0 - 7.8-13.5 H GLN 59 - HA LEU 89 far 0 85 0 - 9.0-12.7 H LEU 68 - HA GLN 382 far 0 82 0 - 9.5-20.8 H LEU 68 - HA LEU 389 far 0 100 0 - 9.9-16.9 H LEU 68 - HA LEU 89 far 0 100 0 - 9.9-12.3 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 9 assignments used, quality = 0.97: QD PHE 92 + HA LEU 89 OK 97 98 100 99 2.6-5.2 2.4/3168=86, 3200/856=54, 2760/5.8=36, 4.5/2935=33...(9) QD PHE 92 - HA LEU 389 far 2 98 3 - 5.5-10.9 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 5.8-18.7 HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.8-8.9 HZ PHE 92 - HA LEU 389 far 0 89 0 - 7.6-13.9 H LEU 96 - HA LEU 389 far 0 68 0 - 7.6-15.2 H LEU 96 - HA LEU 89 far 0 68 0 - 8.5-12.8 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.6-13.5 H PHE 50 - HA LEU 89 far 0 93 0 - 9.7-13.8 Violated in 2 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 = 0.95: HA SER 111 + QD1 LEU 89 OK 95 96 100 99 1.7-3.3 3737=88, 3.0/1264=52, ~3199=32, 3.8/3753=29...(8) HA SER 111 - QD1 LEU 389 far 2 96 3 - 4.4-17.0 Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.82 A increased from 4.28 A): 1 out of 3 assignments used, quality = 0.97: H SER 111 + QD1 LEU 89 OK 97 100 98 100 2.9-5.4 3199/2.1=81, 1264=81, 3.0/3193=80, 3.5/3715=49...(8) H SER 111 - QD1 LEU 389 far 0 100 0 - 6.0-18.6 H GLN 107 - QD1 LEU 89 far 0 99 0 - 8.7-12.2 Violated in 3 structures by 0.07 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 7 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.0-4.2 4.4=100 H LEU 93 - QD1 LEU 89 far 11 60 18 - 4.4-7.9 H GLN 64 - QD1 LEU 389 far 0 73 0 - 6.7-16.5 H LEU 93 - QD1 LEU 389 far 0 60 0 - 7.1-15.4 H LEU 62 - QD1 LEU 389 far 0 92 0 - 7.3-14.0 H LEU 62 - QD1 LEU 89 far 0 92 0 - 8.4-11.5 H GLN 64 - QD1 LEU 89 far 0 73 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.44 A increased from 4.17 A): 1 out of 10 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.5-4.4 4.7=84, 3198/2.1=79, 1131/3.1=76, 3187/2.1=58...(14) H ALA 116 - QD1 LEU 389 far 5 100 5 - 4.2-15.4 H LEU 89 - QD1 LEU 389 far 2 100 3 - 4.9-14.2 H LEU 68 - QD1 LEU 345 far 0 60 0 - 6.4-21.4 H ALA 116 - QD1 LEU 89 far 0 100 0 - 6.6-8.7 H GLN 59 - QD1 LEU 389 far 0 85 0 - 8.6-15.3 H LEU 68 - QD1 LEU 45 far 0 60 0 - 8.9-12.6 H LEU 68 - QD1 LEU 89 far 0 100 0 - 9.5-13.2 H GLN 59 - QD1 LEU 89 far 0 85 0 - 9.7-12.9 H LEU 68 - QD1 LEU 389 far 0 100 0 - 9.8-16.5 Violated in 1 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.32 A increased from 3.84 A): 2 out of 8 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.0-4.2 4.4=98, 685/3.1=78, 1949/2.1=75, 3.0/764=75...(15) H LEU 93 + QD2 LEU 89 OK 40 83 68 71 3.0-5.4 4.6/3200=43, 444/3185=31, 4.7/3233=8, 1863/8.6=8...(6) H GLN 64 - QD2 LEU 389 far 5 92 5 - 4.1-15.0 H LEU 93 - QD2 LEU 389 far 0 83 0 - 5.6-13.1 H LEU 62 - QD2 LEU 389 far 0 99 0 - 5.8-12.3 H LEU 62 - QD2 LEU 89 far 0 99 0 - 6.1-9.2 H GLN 64 - QD2 LEU 345 far 0 88 0 - 8.4-22.5 H GLN 64 - QD2 LEU 89 far 0 92 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.19 A increased from 3.95 A): 1 out of 9 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.5-4.3 3.0/856=84, 4.7=70, 1131/3.1=70, 3196/2.1=67...(14) H ALA 116 - QD2 LEU 89 far 10 100 10 - 4.5-6.2 H ALA 116 - QD2 LEU 389 far 7 100 8 - 3.5-13.4 H LEU 68 - QD2 LEU 345 far 0 98 0 - 5.2-20.9 H GLN 59 - QD2 LEU 389 far 0 85 0 - 6.2-13.5 H LEU 89 - QD2 LEU 389 far 0 100 0 - 6.5-12.2 H GLN 59 - QD2 LEU 89 far 0 85 0 - 7.3-11.2 H LEU 68 - QD2 LEU 389 far 0 100 0 - 8.2-15.7 H LEU 68 - QD2 LEU 45 far 0 98 0 - 8.6-11.7 Violated in 1 structures by 0.01 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 2.1-4.7 1264/2.1=91, ~3737=49, ~3193=48, 542/1287=44...(10) H SER 111 - QD2 LEU 389 far 0 100 0 - 6.4-16.3 H GLN 107 - QD2 LEU 89 far 0 99 0 - 7.7-12.0 Violated in 1 structures by 0.01 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.43 A increased from 4.17 A): 1 out of 7 assignments used, quality = 0.88: QD PHE 92 + QD2 LEU 89 OK 88 97 95 95 2.0-5.1 2.4/3185=49, 1687/1680=43, 3192/856=38, 108/3744=27...(11) HE22 GLN 59 - QD2 LEU 389 far 7 93 8 - 4.5-16.0 QD PHE 92 - QD2 LEU 389 far 5 97 5 - 4.4-9.8 H LEU 96 - QD2 LEU 389 far 0 99 0 - 6.8-13.2 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 7.0-11.6 H LEU 96 - QD2 LEU 89 far 0 99 0 - 7.3-10.8 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 8.7-12.6 Violated in 2 structures by 0.06 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLU 113 - QG GLU 390 far 7 99 8 - 3.1-19.5 QB GLU 90 - QG GLU 390 far 0 100 0 - 5.3-18.3 HG3 GLN 64 - QG GLU 390 far 0 97 0 - 6.2-21.0 QG GLN 82 - QG GLU 390 far 0 68 0 - 7.3-19.9 QG GLN 82 - QG GLU 90 far 0 68 0 - 7.9-12.6 HG3 GLN 59 - QG GLU 390 far 0 78 0 - 9.1-21.9 HG2 GLU 113 - QG GLU 90 far 0 99 0 - 9.2-14.4 HG3 GLN 71 - QG GLU 390 far 0 78 0 - 9.5-20.8 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 7 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.8 3.4=100 HA GLU 90 - QG GLU 390 far 0 99 0 - 5.5-20.8 HA LEU 68 - QG GLU 390 far 0 73 0 - 7.6-20.2 HA ALA 42 - QG GLU 90 far 0 90 0 - 9.1-19.0 HA ALA 43 - QG GLU 90 far 0 100 0 - 9.2-17.5 HA LEU 96 - QG GLU 390 far 0 76 0 - 9.3-19.3 HA LEU 68 - QG GLU 90 far 0 73 0 - 10.0-15.3 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 5 assignments used, quality = 0.93: HA LEU 87 + QB GLU 90 OK 93 100 100 93 2.1-5.2 407/1143=74, 120/201=67, 838/5.2=12 HA LEU 87 - QB GLU 390 far 2 100 3 - 5.4-15.0 HA GLU 41 - QB GLU 90 far 0 68 0 - 7.8-14.3 HA ALA 95 - QB GLU 390 far 0 100 0 - 8.7-16.0 HA ALA 95 - QB GLU 90 far 0 100 0 - 9.7-11.7 Violated in 1 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 2 out of 8 assignments used, quality = 0.70: HH2 TRP 72 + QB GLU 90 OK 49 99 50 99 2.7-7.1 201=98, 120/3204=49 QE PHE 47 + QB GLU 90 OK 40 81 53 95 1.7-7.1 402/1143=64, 98/4.0=49, 314/5.2=27, 425/1164=25...(8) HZ2 TRP 72 - QB GLU 90 poor 18 71 25 - 4.3-8.8 QE PHE 47 - QB GLU 390 lone 1 81 25 3 3.6-13.3 425/1164=2 H GLU 67 - QB GLU 390 far 0 100 0 - 6.1-17.8 HH2 TRP 72 - QB GLU 390 far 0 99 0 - 6.9-15.7 H GLU 67 - QB GLU 90 far 0 100 0 - 8.6-11.5 HZ2 TRP 72 - QB GLU 390 far 0 71 0 - 9.0-17.9 Violated in 4 structures by 0.19 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.1-2.5 3.3=100 H GLU 90 - QB GLU 390 far 14 96 15 - 4.2-17.1 H GLY 94 - QB GLU 90 far 0 90 0 - 5.9-8.1 H GLY 94 - QB GLU 390 far 0 90 0 - 6.4-18.6 H ALA 61 - QB GLU 390 far 0 57 0 - 7.7-18.3 H ALA 117 - QB GLU 390 far 0 100 0 - 9.6-20.2 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.3-3.6 4.0=100 H GLN 91 - QB GLU 390 poor 20 100 20 - 3.8-16.7 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 2.9=100 H GLY 94 - HA GLU 90 far 0 97 0 - 5.0-7.6 H GLU 90 - HA GLU 390 far 0 87 0 - 6.1-19.3 H GLY 94 - HA GLU 390 far 0 97 0 - 7.1-20.1 H ALA 61 - HA GLU 390 far 0 73 0 - 8.0-19.8 H ALA 117 - HA GLU 390 far 0 100 0 - 8.3-21.8 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 6 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 91 - HG2 GLN 391 far 5 100 5 - 4.2-12.5 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 6.0-15.7 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 8.2-11.8 HB2 LEU 73 - HG2 GLN 91 far 0 76 0 - 9.9-13.4 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 8 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 391 poor 7 89 28 29 0.9-13.9 6.3/4294=17, 6.3/3215=7, ~3222=4, 382/2.5=3 HG2 GLN 91 - HG3 GLN 391 far 5 99 5 - 4.2-12.5 HG3 PRO 112 - HG3 GLN 391 far 4 78 5 - 4.1-16.0 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 4.7-12.1 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 5.3-10.1 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 7.8-15.1 HG LEU 84 - HG3 GLN 391 far 0 71 0 - 9.4-17.5 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 12 100 13 - 3.0-9.6 QB GLN 91 - HG3 GLN 391 far 10 100 10 - 3.9-12.9 HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 6.1-13.0 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLN 91 - HG2 GLN 391 far 7 100 8 - 3.7-12.6 HB3 LEU 87 - HG2 GLN 91 far 7 99 8 - 2.6-10.2 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 6.4-12.0 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.6-3.5 2.1/4296=97, 3215/1.8=55, ~3216=43, 1170/5.4=43...(14) QD1 LEU 65 + HG2 GLN 391 OK 47 100 48 100 2.6-8.6 4284=98, ~4294=71, 3215/1.8=26, 4289/7.7=25...(14) QD1 LEU 87 - HG2 GLN 91 far 6 85 8 - 4.7-8.6 QD1 LEU 87 - HG2 GLN 391 far 2 85 3 - 4.0-10.9 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.0-8.6 QD2 LEU 89 - HG2 GLN 391 far 0 81 0 - 6.6-11.5 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 7.1-11.7 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 8.1-13.8 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.1-3.5 4296=100, 3216/1.8=48, 2.1/3213=41, 3217/2.5=40...(15) QD2 LEU 65 + HG2 GLN 391 OK 27 100 28 98 3.3-9.6 4294/1.8=88, 2.1/4284=76, ~3215=15, 3217/2.5=14...(7) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.3-4.5 ~4296=73, 2.1/3216=56, 3213/1.8=51, ~3214=49...(17) QD1 LEU 65 + HG3 GLN 391 OK 47 100 48 99 1.5-8.6 4284/1.8=91, 2.1/4294=68, 4289/7.7=23, 3218/2.5=18...(13) QD1 LEU 87 - HG3 GLN 391 far 7 95 8 - 3.9-10.3 QD1 LEU 87 - HG3 GLN 91 far 7 95 8 - 4.1-9.4 QD2 LEU 89 - HG3 GLN 391 far 0 92 0 - 5.8-11.5 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.5-9.0 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 7.8-12.4 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 8.3-13.9 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 8.6-13.3 QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 9.3-19.1 Violated in 1 structures by 0.03 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.71 A increased from 4.19 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.6-4.8 4296/1.8=97, 2.1/3215=51, 3217/2.5=47, 1153/5.2=42...(13) QD2 LEU 65 + HG3 GLN 391 OK 36 100 38 97 2.5-9.3 4294=72, ~4284=64, 2.1/3215=24, 3214/1.8=18...(9) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 8.8-13.9 Violated in 1 structures by 0.01 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.5-4.0 4296/2.5=95, 1153/3.3=68, 3216/2.5=56, 2409/4.0=54...(16) QD2 LEU 65 + QB GLN 391 OK 35 100 35 99 1.9-9.9 4294/2.5=91, ~4284=60, 2.1/3218=22, 3214/2.5=18...(10) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 6.4-10.9 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 3 out of 12 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.4-4.1 ~4296=64, 1170/4.0=58, 2.1/3217=54, 3230/5.6=50...(19) QD1 LEU 65 + QB GLN 391 OK 47 100 48 99 1.7-9.0 4284/2.5=84, ~4294=60, 4289/6.0=45, 3215/2.5=23...(13) QD1 LEU 87 + QB GLN 91 OK 25 85 73 41 3.5-6.5 4274/288=15, 4.0/838=14, 318/314=13, 1154/3.3=6 QD2 LEU 89 - QB GLN 391 far 2 81 3 - 5.2-10.5 QD1 LEU 87 - QB GLN 391 lone 1 85 33 4 2.4-8.9 843/838=3 QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.5-6.5 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 6.2-12.3 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 6.5-11.1 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.1-9.3 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 9.5-17.8 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 5.43 A increased from 4.57 A): 2 out of 9 assignments used, quality = 0.98: QD1 LEU 65 + HA GLN 91 OK 97 100 98 100 3.2-5.4 1170/3.6=73, 3230/5.4=66, ~1153=58, 4285/5.9=53...(21) QD1 LEU 65 + HA GLN 391 OK 46 100 48 98 1.2-11.3 4284/3.8=79, 4289/6.1=56, 3218/2.5=23, 3215/3.8=23...(18) QD1 LEU 87 - HA GLN 391 poor 17 85 20 - 3.4-11.9 QD2 LEU 89 - HA GLN 91 far 10 81 13 - 5.9-7.3 QD1 LEU 87 - HA GLN 91 far 2 85 3 - 6.0-8.7 QD2 LEU 89 - HA GLN 391 lone 1 81 28 6 3.8-13.2 3200/108=3 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 6.7-14.5 QD1 LEU 84 - HA GLN 391 far 0 85 0 - 7.9-15.5 QD1 LEU 84 - HA GLN 91 far 0 85 0 - 9.7-11.8 Violated in 2 structures by 0.01 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 9 assignments used, quality = 0.44: HA2 GLY 94 + HA GLN 91 OK 44 100 63 70 3.2-5.9 2.9/1861=43, 3.4/1860=38, 3305/6.9=14 HA LEU 62 - HA GLN 391 poor 12 65 43 44 1.0-15.4 428/3.6=17, 3.0/1863=9, 3.0/1874=5, 3.0/1873=5...(11) HA LEU 93 - HA GLN 91 far 0 100 0 - 6.1-7.9 HA LEU 62 - HA GLN 91 far 0 65 0 - 6.3-9.4 HA LEU 45 - HA GLN 91 far 0 98 0 - 6.3-13.8 HA LEU 93 - HA GLN 391 far 0 100 0 - 6.6-19.5 HA2 GLY 94 - HA GLN 391 far 0 100 0 - 7.0-20.7 HA LEU 84 - HA GLN 391 far 0 98 0 - 7.1-16.1 HA LEU 84 - HA GLN 91 far 0 98 0 - 8.7-11.9 Violated in 10 structures by 0.26 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.50 A increased from 5.43 A): 3 out of 17 assignments used, quality = 0.80: HA LEU 62 + HG2 GLN 91 OK 59 100 65 90 3.6-7.0 2369/4296=71, 2368/3213=38, 428/5.4=28, 1852/7.8=25 HA LEU 62 + HG2 GLN 391 OK 34 100 43 80 1.5-12.4 2368/4284=63, 428/4.9=17, 2369/3214=13, 411/7.5=12...(7) HA2 GLY 94 + HG2 GLN 91 OK 28 73 50 77 4.1-8.3 ~446=38, 3220/3.9=26, ~433=23, 3305/8.0=18...(6) HA ARG 66 - HG2 GLN 391 poor 19 85 38 59 3.2-13.9 6.3/4284=49, 6.3/3214=10, ~3210=5, ~382=4 HA3 GLY 94 - HG2 GLN 91 far 17 99 18 - 5.7-9.8 HA ARG 66 - HG2 GLN 91 far 13 85 15 - 4.2-9.1 HA2 GLY 94 - HG2 GLN 391 far 11 73 15 - 5.0-17.6 HA3 GLY 94 - HG2 GLN 391 far 2 99 3 - 6.1-18.1 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 6.2-12.3 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 6.3-17.1 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.3-10.3 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 6.8-11.5 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 7.3-15.1 HA LEU 84 - HG2 GLN 391 far 0 87 0 - 7.9-14.1 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 8.4-11.3 HA LEU 93 - HG2 GLN 391 far 0 60 0 - 8.8-16.0 HA GLU 113 - HG2 GLN 91 far 0 89 0 - 9.2-12.9 Violated in 3 structures by 0.06 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 HE22 GLN 91 - HG3 GLN 391 poor 11 96 25 45 3.8-12.6 1.7/3224=11, 3226/1.8=11, 1161=9, ~3227=7...(10) Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.0 3.5=100 HE21 GLN 91 + HG3 GLN 391 OK 20 100 40 50 3.8-13.8 ~3226=10, 3227/1.8=10, 1.7/1161=10, ~1163=9...(10) HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-3.8 3.5=100 HE22 GLN 91 - HG2 GLN 391 poor 16 96 35 47 4.2-13.0 1163=12, ~3224=9, 1.7/3227=9, 3223/1.8=8...(10) 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 3 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 HE21 GLN 91 - HG2 GLN 391 poor 13 99 28 46 4.2-13.9 3224/1.8=12, 1.7/3226=12, ~1161=7, ~3223=7...(9) HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 9.6-16.3 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.33 A increased from 5.01 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + HA PHE 92 OK 96 97 100 100 1.9-5.6 4212/3.0=62, 2374/3229=62, 4281/3230=57, 2308/3.7=56...(20) QD2 LEU 62 + HA PHE 392 OK 46 97 48 100 1.3-7.6 4215/3.7=87, 4216/5.6=56, 4217/6.9=38, 2317/3.0=32...(22) Violated in 0 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.63 A increased from 4.36 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 1.6-4.9 2.1/3230=96, 2402/3.7=63, 2409/3.0=55, 281/3240=48...(24) QD2 LEU 65 - HA PHE 392 far 2 99 3 - 5.2-8.9 Violated in 1 structures by 0.02 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.4-3.6 2394=87, 4285/3.0=42, 1170/3.0=40, 2.1/3229=39...(25) QD1 LEU 65 - HA PHE 392 far 3 100 3 - 4.0-8.3 QD2 LEU 89 - HA PHE 92 far 0 90 0 - 4.7-6.8 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 5.6-10.5 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 6.1-10.2 QD1 LEU 87 - HA PHE 392 far 0 93 0 - 6.9-10.9 Violated in 1 structures by 0.01 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 8 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 6.4-8.6 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 7.5-9.9 QD1 ILE 100 + HA PHE 392 far 0 98 0 - 8.3-12.7 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 8.6-12.0 QQG VAL 104 + HA PHE 392 far 0 100 0 - 8.7-13.0 QD2 LEU 86 + HA PHE 392 far 0 85 0 - 9.7-14.2 QD1 LEU 122 + HA PHE 92 far 0 100 0 - 9.9-14.5 QD2 LEU 122 + HA PHE 92 far 0 100 0 - 10.0-15.1 Violated in 20 structures by 2.37 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.57 A increased from 4.06 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 1.9-4.8 2.9/449=68, 1712/3230=65, 1716=62, 1728/3.0=48...(22) QB ALA 95 - HA PHE 392 far 15 98 15 - 3.8-8.9 QG ARG 66 - HA PHE 392 far 2 96 3 - 5.1-14.1 QG ARG 66 - HA PHE 92 far 0 96 0 - 6.1-9.8 QG ARG 48 - HA PHE 92 far 0 92 0 - 6.3-11.7 QG ARG 48 - HA PHE 392 far 0 92 0 - 9.0-15.8 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 9.0-12.4 Violated in 1 structures by 0.01 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 14 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.4-3.5 3230/3.0=73, 4285=70, 2395/2.4=67, 4286/1.8=63...(20) QD2 LEU 89 + HB3 PHE 92 OK 32 76 55 77 2.9-6.1 3200/2.4=48, 3185/1.8=37, 3744/685=17, 3197/4.7=9 QD2 LEU 89 - HB3 PHE 392 far 2 76 3 - 4.7-10.8 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 5.0-7.5 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 5.2-7.7 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 5.5-8.7 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 5.6-9.8 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 6.5-10.5 QD1 LEU 87 - HB3 PHE 392 far 0 81 0 - 7.6-10.8 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 7.8-11.0 QD1 LEU 65 - HB3 PHE 347 far 0 64 0 - 7.9-11.7 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 8.4-14.2 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 65 + HB2 PHE 92 OK 95 100 95 100 1.4-4.5 4285/1.8=80, 4286=77, 3230/3.0=75, 2395/2.4=69...(22) QD2 LEU 89 + HB2 PHE 92 OK 72 90 83 97 2.2-4.7 3200/2.4=59, 856/3168=56, 3185=50, 4.7/473=24...(8) QD1 LEU 65 - HB2 PHE 392 far 0 100 0 - 5.2-8.6 QD2 LEU 89 - HB2 PHE 392 far 0 90 0 - 5.2-11.7 QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.1-9.2 QD1 LEU 87 - HB2 PHE 392 far 0 93 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.50 A increased from 5.33 A): 3 out of 13 assignments used, quality = 0.84: QB ALA 95 + HB3 PHE 92 OK 60 73 83 100 3.1-6.4 3232/3.0=70, ~449=52, ~3241=49, 1728/4.0=44...(19) QB ALA 43 + HB3 PHE 47 OK 44 47 98 97 4.0-5.5 2504/2508=78, 4.8/1809=48, 1627/6.1=38, 1653/662=33...(8) QG ARG 66 + HB3 PHE 347 OK 25 66 40 96 4.6-17.1 307/2.5=95, 2432/4.4=14 QB ALA 95 - HB3 PHE 392 far 7 73 10 - 3.6-8.4 QG ARG 66 - HB3 PHE 92 far 5 100 5 - 6.0-9.6 HG LEU 45 - HB3 PHE 47 far 5 36 13 - 6.0-9.2 QG ARG 66 - HB3 PHE 392 far 2 100 3 - 5.3-13.4 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 7.6-11.3 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 7.6-9.5 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.2-11.3 HG LEU 45 - HB3 PHE 347 far 0 36 0 - 8.8-23.7 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 9.9-12.8 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 14 assignments used, quality = 0.91: HB2 LEU 65 + HB3 PHE 92 OK 72 99 73 100 3.9-6.4 3.1/3233=59, ~2402=48, ~4286=47, ~2395=47...(14) QB ARG 46 + HB3 PHE 47 OK 54 54 100 100 3.6-4.8 677/675=79, 2505/2508=70, 3.4/662=68, 6.1=54...(9) HB2 LEU 93 + HB3 PHE 92 OK 29 97 30 100 5.1-6.6 3277/3.0=51, 4.0/3246=47, 3271/6.7=40, ~3284=37...(16) HB2 LEU 65 - HB3 PHE 47 poor 13 65 20 - 4.8-8.2 HB2 LEU 93 - HB3 PHE 392 far 2 97 3 - 5.2-15.7 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 5.6-16.0 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 7.2-10.6 HB2 LEU 65 - HB3 PHE 392 far 0 99 0 - 7.5-11.6 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 8.4-11.5 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.6-10.7 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 8.7-13.4 HB2 ARG 74 - HB3 PHE 47 far 0 50 0 - 9.0-14.0 HB2 LEU 65 - HB3 PHE 347 far 0 65 0 - 9.5-16.8 HB3 GLU 81 - HB3 PHE 347 far 0 67 0 - 9.5-23.0 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 3 out of 9 assignments used, quality = 0.99: QD2 LEU 62 + HB3 PHE 92 OK 96 97 100 100 1.3-4.5 2308/2.4=61, 3238/1.8=50, 4212=46, 2309/4.4=43...(21) QD2 LEU 62 + HB3 PHE 392 OK 46 97 48 100 1.7-6.9 4215/2.5=96, 4216/4.4=65, 3238/1.8=24, 4217/7.8=24...(19) HB3 ARG 44 + HB3 PHE 47 OK 25 48 65 81 3.9-6.4 3.0/1809=53, ~1810=33, 7.5/662=26, 5.8/3235=12 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 7.0-9.9 HB3 ARG 44 - HB3 PHE 347 far 0 48 0 - 7.5-18.3 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.5-11.2 QD1 LEU 73 - HB3 PHE 347 far 0 65 0 - 8.5-12.3 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 5.18 A increased from 4.87 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 94 97 98 100 1.2-5.6 4212/1.8=69, 2308/2.4=64, 2309/4.4=47, 3228/3.0=44...(23) QD2 LEU 62 + HB2 PHE 392 OK 46 97 48 100 1.1-8.3 4215/2.5=98, 4216/4.4=70, 4217/437=36, 4212/1.8=29...(22) Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.0-3.3 3.7=100 QD PHE 92 - HA PHE 392 far 7 100 8 - 3.3-8.8 HE22 GLN 59 - HA PHE 392 far 2 100 3 - 4.3-16.6 HZ PHE 92 - HA PHE 392 far 2 71 3 - 3.2-11.2 H LEU 96 - HA PHE 92 far 0 87 0 - 4.7-8.1 H PHE 50 - HA PHE 92 far 0 78 0 - 5.9-9.8 HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.0-6.8 H LEU 96 - HA PHE 392 far 0 87 0 - 7.2-14.4 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 8.8-11.4 H PHE 50 - HA PHE 392 far 0 78 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 5.47 A increased from 4.37 A): 1 out of 4 assignments used, quality = 0.96: QD PHE 50 + HA PHE 92 OK 96 99 98 100 3.0-5.9 284/3230=80, 281/3229=78, 278/3232=71, 2.2/84=55...(6) QD PHE 50 - HA PHE 392 far 0 99 0 - 6.9-10.7 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 8.9-11.7 HD2 HIS 51 - HA PHE 392 far 0 85 0 - 9.8-16.5 Violated in 1 structures by 0.02 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 10 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 2.7-4.7 449=97, 2.9/3232=69, 426/3.0=52, 439/3.6=47...(17) HE21 GLN 59 - HA PHE 392 far 15 100 15 - 4.0-15.5 HE21 GLN 64 - HA PHE 392 far 2 60 3 - 4.3-17.2 H ALA 95 - HA PHE 392 far 0 98 0 - 5.3-13.4 HE21 GLN 101 - HA PHE 92 far 0 100 0 - 7.0-10.0 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 7.4-10.6 H GLY 57 - HA PHE 392 far 0 99 0 - 7.5-17.7 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 8.0-11.7 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 8.9-16.9 H PHE 47 - HA PHE 92 far 0 65 0 - 9.6-13.0 Violated in 1 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 3 out of 7 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 2.9-3.6 3.6=100 H LEU 62 + HA PHE 92 OK 44 90 53 92 3.8-5.7 887/3230=39, 186/3.7=32, 4.4/3228=28, ~428=23...(14) H LEU 62 + HA PHE 392 OK 23 90 43 60 0.6-12.1 4.4/3228=13, ~428=13, 186/3.7=11, 887/2394=11...(12) H GLN 64 - HA PHE 392 lone 3 99 28 12 3.6-14.5 7.4/3228=7, 1863/5.4=3, 2399/2394=3 H GLN 64 - HA PHE 92 far 0 99 0 - 5.2-8.4 H LEU 93 - HA PHE 392 far 0 100 0 - 6.0-13.8 HE1 HIS 51 - HA PHE 392 far 0 78 0 - 7.8-18.2 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.4-2.9 3.0=100 H PHE 92 - HA PHE 392 far 2 99 3 - 3.9-12.6 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 6 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.8 2.4=100 HE22 GLN 59 - HB3 PHE 392 far 10 96 10 - 3.7-16.2 QD PHE 92 - HB3 PHE 392 far 0 99 0 - 5.3-8.5 H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.3-9.8 H LEU 96 - HB3 PHE 392 far 0 98 0 - 6.9-13.2 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 7.3-11.2 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 14 assignments used, quality = 0.72: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.4 4.1=100 H ALA 95 + HB3 PHE 92 OK 27 68 40 99 4.5-6.3 3241/3.0=55, ~1716=42, ~3232=42, 439/4.7=40...(16) HE21 GLN 59 - HB3 PHE 392 far 14 78 18 - 3.9-15.9 H ALA 95 - HB3 PHE 392 far 3 68 5 - 4.7-12.3 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 6.3-11.8 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 6.3-17.2 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 7.5-11.1 HE21 GLN 64 - HB3 PHE 347 far 0 60 0 - 8.3-22.0 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 8.6-12.9 H ALA 95 - HB3 PHE 47 far 0 38 0 - 8.6-14.9 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 8.7-11.2 H GLY 57 - HB3 PHE 392 far 0 73 0 - 8.7-17.8 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 8.7-15.9 H GLY 57 - HB3 PHE 92 far 0 73 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 10 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 2.0-3.9 444/1.8=93, 4.7=91, 421/4.0=57, 440/2.4=56...(23) H LEU 62 + HB3 PHE 92 OK 34 71 55 87 2.1-6.1 186/2.4=30, ~1852=28, 4.4/3237=25, 187/4.4=21...(10) H LEU 62 - HB3 PHE 392 poor 18 71 25 - 2.8-11.9 H GLN 64 - HB3 PHE 392 far 0 90 0 - 5.2-14.6 H GLN 64 - HB3 PHE 92 far 0 90 0 - 5.4-9.2 H LEU 93 - HB3 PHE 392 far 0 97 0 - 5.7-13.2 H GLN 64 - HB3 PHE 347 far 0 54 0 - 6.8-18.8 H GLN 64 - HB3 PHE 47 far 0 54 0 - 6.9-10.9 HE1 HIS 51 - HB3 PHE 392 far 0 95 0 - 8.6-17.8 H LEU 62 - HB3 PHE 47 far 0 40 0 - 9.7-13.0 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 2.5-3.4 4.0=100 H PHE 92 - HB3 PHE 392 far 7 99 8 - 3.9-11.6 H PHE 92 - HB3 PHE 47 far 0 63 0 - 7.7-12.2 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.6 2.4=100 QD PHE 92 - HB2 PHE 392 far 15 99 15 - 3.9-9.7 HE22 GLN 59 - HB2 PHE 392 far 7 96 8 - 4.3-17.4 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.3-9.9 H LEU 96 - HB2 PHE 392 far 0 98 0 - 6.8-14.3 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 8.1-12.0 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 7 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.1-3.0 444=95, 421/429=58, 3246/1.8=56, 440/2.4=55...(24) H LEU 62 - HB2 PHE 92 poor 19 71 30 89 3.0-7.6 186/2.4=29, ~1852=27, 4.4/3238=26, 887/4286=20...(10) H LEU 62 - HB2 PHE 392 poor 18 71 25 - 3.4-13.4 H GLN 64 - HB2 PHE 392 far 0 90 0 - 5.5-16.1 H LEU 93 - HB2 PHE 392 far 0 97 0 - 6.3-14.9 H GLN 64 - HB2 PHE 92 far 0 90 0 - 6.6-9.4 HE1 HIS 51 - HB2 PHE 392 far 0 95 0 - 9.2-18.9 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 2 assignments used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.1-2.7 4.0=99, 421/444=45, 129/2.4=44, 413/1158=43...(12) H PHE 92 - HB2 PHE 392 far 0 89 0 - 4.7-12.8 Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.9-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 4 71 5 - 3.6-8.1 QD2 LEU 93 - HB3 LEU 393 far 0 99 0 - 4.5-18.9 QD1 LEU 89 - HB3 LEU 393 far 0 71 0 - 5.9-17.5 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 6 assignments used, quality = 0.97: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 1.9-3.1 3.1=100 QB ALA 115 + QD1 LEU 93 OK 52 78 88 76 1.6-3.9 1682/3270=32, 3253/2.1=26, 1684/2.1=12, 1687/3296=12...(11) QB ALA 115 - QD1 LEU 393 far 14 78 18 - 2.5-14.7 HG LEU 62 - QD1 LEU 93 far 0 97 0 - 4.3-10.4 HB3 LEU 93 - QD1 LEU 393 far 0 93 0 - 4.7-19.4 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 4.7-13.4 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 6 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 1.9-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 57 78 90 81 1.7-4.6 1682/3266=26, 1679/3318=23, 3252/2.1=21, 1688/3290=17...(10) HG LEU 62 - QD2 LEU 393 far 2 97 3 - 3.7-13.2 QB ALA 115 - QD2 LEU 393 far 2 78 3 - 3.6-13.7 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 4.1-10.1 HB3 LEU 93 - QD2 LEU 393 far 0 93 0 - 4.5-18.9 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.9-3.1 3.1=100 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 4.0-18.2 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 4.0-9.2 QD1 LEU 93 - HB3 LEU 393 far 0 99 0 - 4.7-19.4 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 5.2-18.8 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.9-8.3 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 6.1-10.1 HB3 LEU 96 - HB3 LEU 393 far 0 81 0 - 6.3-18.9 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 16 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 LEU 393 far 4 85 5 - 2.9-21.8 HB3 PRO 112 - HB3 LEU 393 far 2 60 3 - 3.5-16.2 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 3.8-9.7 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 4.6-9.5 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 4.7-20.8 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 5.6-9.7 HB VAL 104 - HB3 LEU 393 far 0 63 0 - 6.2-22.7 HB2 LEU 93 - HB3 LEU 393 far 0 99 0 - 6.4-21.6 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 7.4-10.3 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 7.5-11.4 HB2 LEU 65 - HB3 LEU 393 far 0 98 0 - 8.5-17.7 HG LEU 122 - HB3 LEU 393 far 0 100 0 - 8.7-22.5 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.0-14.5 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 9.4-14.4 HB3 GLN 101 - HB3 LEU 393 far 0 95 0 - 9.5-23.0 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 12 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB3 LEU 393 far 5 71 8 - 3.4-21.4 HB2 PRO 109 - HB3 LEU 393 far 0 100 0 - 4.3-22.4 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 5.6-9.7 HB VAL 104 - HB3 LEU 393 far 0 68 0 - 6.2-22.7 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 6.7-10.3 HG LEU 93 - HB3 LEU 393 far 0 100 0 - 6.8-23.2 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 8.2-14.2 HB3 GLU 60 - HB3 LEU 393 far 0 95 0 - 9.1-22.7 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 9.3-13.7 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 9.4-15.2 QB ARG 123 - HB3 LEU 393 far 0 87 0 - 10.0-22.0 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 393 far 6 73 8 - 2.7-15.6 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 5.2-10.9 HB3 LEU 93 - HB2 LEU 393 far 0 100 0 - 6.4-21.6 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 8.0-10.9 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 8.8-17.1 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 5.50 A increased from 4.93 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 3.7-5.3 3318/3.1=99, 3332/2.9=96, 3265/3.0=79, 3357/4.0=63...(14) QD1 LEU 96 - HB2 LEU 393 poor 11 100 25 44 3.7-16.0 182/171=20, 165/158=15, 1181/4.2=6, ~3260=5...(7) Violated in 0 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 5.50 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 3.6-5.8 2.1/3332=100, 2.1/3330=78, 5.7/3274=55, ~3357=53...(13) QD2 LEU 96 - HA LEU 393 poor 11 99 35 33 3.9-12.1 3311/7.3=13, 1112/7.0=7, ~3258=5, 4181/5.4=4...(6) Violated in 1 structures by 0.01 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.6-3.7 3332=100, 3318/881=63, 2.1/3330=35, 3265/389=31...(17) QD1 LEU 96 - HA LEU 393 far 0 100 0 - 4.5-14.5 Violated in 1 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - QG PRO 375 far 11 75 15 - 2.2-16.0 HG LEU 62 - HG LEU 393 far 2 73 3 - 4.3-16.6 HG LEU 62 - HG LEU 93 far 0 73 0 - 4.8-13.1 HB3 LEU 93 - HG LEU 393 far 0 100 0 - 6.8-23.2 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 9.0-13.0 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - QG PRO 375 far 5 94 5 - 2.2-16.0 QD1 LEU 89 - HG LEU 93 far 2 87 3 - 3.7-8.7 HG LEU 73 - QG PRO 375 lone 2 96 43 5 1.5-13.8 ~2679=4, ~2681=1 HG LEU 73 - QG PRO 75 far 0 96 0 - 4.2-7.8 QD2 LEU 93 - HG LEU 393 far 0 100 0 - 5.4-19.9 QD1 LEU 89 - HG LEU 393 far 0 87 0 - 7.1-18.9 QD1 LEU 89 - QG PRO 375 far 0 82 0 - 9.2-17.9 QD1 LEU 89 - QG PRO 75 far 0 82 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 + QG PRO 375 poor 17 63 28 - 1.5-16.5 ?HB3 LEU 73 + QG PRO 375 far 13 87 15 - 2.2-16.0 QD1 LEU 86 + QG PRO 75 far 0 63 0 - 7.6-10.6 Violated in 18 structures by 2.33 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.90 A increased from 4.61 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 96 + HG LEU 93 OK 95 100 95 100 1.9-5.5 3318/2.1=100, 3332/389=76, 3258/3.0=51, 3357/5.2=41...(10) QD1 LEU 96 - HG LEU 393 far 12 100 13 - 3.9-17.1 Violated in 1 structures by 0.03 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 11 assignments used, quality = 0.61: HG3 PRO 109 + QD2 LEU 93 OK 61 100 68 91 1.9-6.2 3270/2.1=75, ~3275=36, 1682/3253=17, 3698/3293=10...(7) HB2 LEU 62 - QD2 LEU 393 far 7 100 8 - 4.1-14.6 HB2 LEU 62 - QD2 LEU 93 far 2 100 3 - 4.2-10.4 HG LEU 89 - QD2 LEU 93 far 0 83 0 - 5.2-9.6 HG3 ARG 123 - QD2 LEU 393 far 0 100 0 - 6.2-18.9 HG3 PRO 109 - QD2 LEU 393 far 0 100 0 - 6.5-19.3 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.8-9.4 HG LEU 89 - QD2 LEU 393 far 0 83 0 - 7.1-17.5 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 7.3-10.9 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 7.9-13.0 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 10.0-13.6 Violated in 7 structures by 0.41 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 17 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 HB3 GLU 113 - QD2 LEU 393 poor 19 96 20 - 2.3-17.4 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 4.1-5.8 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.1-6.8 HG LEU 118 - QD2 LEU 393 far 0 100 0 - 4.4-16.9 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 4.8-8.2 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 5.1-13.9 HB2 LEU 93 - QD2 LEU 393 far 0 100 0 - 5.3-18.8 HG LEU 122 - QD2 LEU 393 far 0 100 0 - 6.1-17.4 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.3-9.1 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 6.5-9.8 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 7.0-10.8 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 7.7-11.2 HB3 GLN 101 - QD2 LEU 393 far 0 83 0 - 7.9-18.9 HB3 ARG 103 - QD2 LEU 393 far 0 93 0 - 8.5-21.1 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 8.7-14.9 HB3 GLU 125 - QD2 LEU 93 far 0 100 0 - 9.0-14.1 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 16 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD2 LEU 393 far 7 97 8 - 3.1-16.7 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 3.7-7.9 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 5.4-18.8 HG LEU 93 - QD2 LEU 393 far 0 98 0 - 5.4-19.9 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 5.7-9.4 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 6.4-15.9 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 7.0-16.1 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 7.1-18.0 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 7.4-10.6 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.6-10.6 HB3 PRO 98 - QD2 LEU 393 far 0 89 0 - 7.6-21.3 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.0-10.2 HB2 ARG 103 - QD2 LEU 393 far 0 97 0 - 8.3-20.1 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 8.3-12.0 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.24 A increased from 3.99 A): 2 out of 12 assignments used, quality = 0.83: HG2 GLN 101 + QD2 LEU 93 OK 68 100 83 83 1.9-4.1 3503/3318=60, 1174/1180=25, 3.5/3291=19, 1228/1231=13...(7) QG GLN 105 + QD2 LEU 93 OK 48 68 70 100 3.0-6.0 3273/2.1=82, 2.3/1231=53, 2.3/1342=47, 3.3/3278=46...(10) HB2 PRO 58 - QD2 LEU 393 poor 16 85 33 58 1.4-12.1 ~4258=52, 3324/3318=8, 156/3290=5 HB2 PRO 58 - QD2 LEU 93 poor 10 85 28 42 3.1-8.9 156/3290=24, 3324/3318=18, 4260/3289=7 HG2 GLU 114 - QD2 LEU 393 far 2 90 3 - 4.3-18.8 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 5.1-9.3 QG GLN 105 - QD2 LEU 393 far 0 68 0 - 6.6-20.4 HG2 GLN 101 - QD2 LEU 393 far 0 100 0 - 7.0-17.4 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 7.1-10.0 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 7.4-17.6 HB2 PRO 98 - QD2 LEU 393 far 0 71 0 - 7.9-21.0 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 15 assignments used, quality = 0.66: HG3 PRO 109 + QD1 LEU 93 OK 66 100 75 88 2.1-4.6 3266/2.1=60, 2.3/3275=50, 3681=19, 1682/3252=13...(7) HG LEU 89 - QD1 LEU 93 far 6 83 8 - 3.0-8.3 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 4.3-15.1 HG LEU 89 - QD1 LEU 393 far 0 83 0 - 4.9-18.3 HG3 PRO 109 - QD1 LEU 393 far 0 100 0 - 5.4-21.1 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 5.5-10.8 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.6-9.3 HG3 ARG 123 - QD1 LEU 393 far 0 100 0 - 6.8-20.6 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.0-10.7 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 8.0-13.1 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 8.3-14.6 HB2 ARG 108 - QD1 LEU 393 far 0 96 0 - 8.7-25.9 HG3 ARG 103 - QD1 LEU 393 far 0 99 0 - 8.8-22.0 QB LEU 84 - QD1 LEU 393 far 0 100 0 - 9.3-15.1 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 9.5-13.2 Violated in 5 structures by 0.12 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 17 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 99 1.9-3.0 3.1=92, 4.0/766=23, ~3253=21, ~881=21...(10) HG LEU 118 - QD1 LEU 393 far 7 98 8 - 3.0-18.6 HB VAL 104 - QD1 LEU 93 far 4 78 5 - 3.2-6.4 HB3 GLU 113 - QD1 LEU 393 lone 0 71 35 0 1.6-17.9 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 4.5-7.9 HB VAL 104 - QD1 LEU 393 far 0 78 0 - 4.6-19.9 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 4.9-7.6 HG LEU 122 - QD1 LEU 393 far 0 98 0 - 5.6-19.0 HB2 LEU 93 - QD1 LEU 393 far 0 95 0 - 5.7-19.7 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.3-10.7 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 7.7-11.6 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 7.7-11.1 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.8-11.0 HB3 ARG 103 - QD1 LEU 393 far 0 65 0 - 7.9-22.8 HB3 GLN 101 - QD1 LEU 393 far 0 99 0 - 8.6-19.5 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 8.8-15.3 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 9.3-17.3 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 16 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD1 LEU 393 lone 0 97 25 0 2.7-17.3 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.1-7.1 HB2 PRO 109 - QD1 LEU 393 far 0 92 0 - 4.1-20.3 HG LEU 93 - QD1 LEU 393 far 0 98 0 - 6.1-20.6 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 7.0-10.1 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 7.5-10.6 HB2 ARG 103 - QD1 LEU 393 far 0 97 0 - 7.6-21.4 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 7.8-19.6 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 7.9-18.3 QB GLU 54 - QD1 LEU 393 far 0 96 0 - 8.8-17.9 HB3 PRO 98 - QD1 LEU 393 far 0 89 0 - 8.9-23.3 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 9.1-12.3 HB3 GLU 60 - QD1 LEU 93 far 0 100 0 - 9.5-15.0 QB GLU 54 - QD1 LEU 93 far 0 96 0 - 9.6-14.0 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 1 out of 14 assignments used, quality = 0.42: QG GLN 105 + QD1 LEU 93 OK 42 68 65 96 1.9-5.7 3.3/3279=53, 2.3/1230=40, 2.3/1224=37, ~1231=29...(8) HG2 GLN 101 - QD1 LEU 93 far 13 100 13 - 3.9-6.3 HB2 PRO 58 - QD1 LEU 393 far 6 85 8 - 2.2-13.6 HB2 PRO 58 - QD1 LEU 93 far 6 85 8 - 3.7-10.5 HG2 GLU 114 - QD1 LEU 393 far 2 90 3 - 2.1-20.3 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 5.4-8.0 HG2 GLN 101 - QD1 LEU 393 far 0 100 0 - 7.4-18.0 QG GLN 105 - QD1 LEU 393 far 0 68 0 - 7.7-21.0 HG3 GLU 60 - QD1 LEU 393 far 0 83 0 - 8.2-19.2 HG2 GLU 85 - QD1 LEU 393 far 0 90 0 - 9.0-20.3 HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 9.0-14.1 HB2 PRO 98 - QD1 LEU 393 far 0 71 0 - 9.0-22.6 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 9.2-11.7 HG3 GLU 60 - QD1 LEU 93 far 0 83 0 - 9.9-14.6 Violated in 17 structures by 0.47 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.54: QB ALA 95 + HA LEU 93 OK 54 100 55 99 4.4-5.7 1177/3.6=46, 5.7/3332=37, 1716/5.3=35, 1111/6.6=27...(18) QB ALA 95 - HA LEU 393 far 2 100 3 - 4.9-11.3 QG ARG 48 - HA LEU 93 far 0 100 0 - 6.6-15.1 QG ARG 66 - HA LEU 393 far 0 73 0 - 9.1-17.7 Violated in 20 structures by 0.46 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.48: HD3 PRO 109 + QD1 LEU 93 OK 48 87 60 92 3.1-5.4 2.3/3270=82, ~3266=47, 3670=11, 3671/3252=5...(6) HD3 PRO 109 - QD1 LEU 393 far 0 87 0 - 6.9-22.8 Violated in 10 structures by 0.29 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 109 + QD2 LEU 93 poor 18 71 25 - 3.3-7.3 HD3 PRO 109 + QD2 LEU 393 far 0 71 0 - 8.0-21.4 Violated in 16 structures by 0.98 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.54: HA PHE 92 + HB2 LEU 93 OK 54 63 88 98 4.7-6.4 6.1=73, 6.4/3271=52, 6.8/3280=39, 1716/8.1=29...(8) HA GLU 90 - HB2 LEU 93 lone 6 89 95 7 3.9-6.5 8.4/144=6 HB3 SER 111 - HB2 LEU 393 far 2 65 3 - 5.8-21.8 HA PHE 92 - HB2 LEU 393 far 0 63 0 - 6.2-16.8 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 6.2-11.3 HA GLU 90 - HB2 LEU 393 far 0 89 0 - 7.8-21.9 Violated in 18 structures by 0.17 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 1 out of 16 assignments used, quality = 0.46: HA GLN 105 + QD2 LEU 93 OK 46 93 53 93 2.6-6.5 3279/2.1=60, 3.0/3295=35, ~3273=28, 5.4/1231=22...(8) HA ALA 115 - QD2 LEU 93 poor 18 76 30 80 3.6-6.4 3887/3266=33, 2.1/3253=31, 3.0/3293=19, ~3252=16...(9) HA GLN 59 - QD2 LEU 393 far 12 100 13 - 3.4-14.1 HA PRO 112 - QD2 LEU 93 far 12 83 15 - 3.6-6.7 HA PRO 112 - QD2 LEU 393 far 4 83 5 - 3.7-14.6 HA ALA 115 - QD2 LEU 393 far 4 76 5 - 4.2-17.0 HA LEU 89 - QD2 LEU 93 far 0 73 0 - 4.4-8.2 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 4.5-10.1 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 4.9-17.3 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.0-8.7 HA GLN 91 - QD2 LEU 393 far 0 97 0 - 6.3-18.3 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 6.3-8.4 HA LEU 89 - QD2 LEU 393 far 0 73 0 - 6.7-16.0 HA GLN 105 - QD2 LEU 393 far 0 93 0 - 8.0-22.1 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.4-10.6 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 10.0-17.1 Violated in 15 structures by 0.62 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 18 assignments used, quality = 0.55: HA GLN 105 + QD1 LEU 93 OK 55 100 60 92 2.2-5.5 3.3/3273=52, 3278/2.1=44, 3.0/3301=31, ~3295=25...(7) HA PRO 112 - QD1 LEU 93 far 17 99 18 - 3.2-6.4 HA PRO 112 - QD1 LEU 393 far 12 99 13 - 2.7-15.7 QA GLY 121 - QD1 LEU 393 far 2 100 3 - 4.2-18.5 HA GLN 59 - QD1 LEU 393 far 2 89 3 - 4.1-15.3 HB3 SER 111 - QD1 LEU 393 far 2 81 3 - 3.3-19.9 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 4.5-11.3 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 5.0-7.0 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 5.3-8.1 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.6-8.3 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 5.7-8.6 HA GLN 91 - QD1 LEU 393 far 0 100 0 - 6.3-19.1 HA PHE 92 - QD1 LEU 393 far 0 83 0 - 7.2-15.4 HA GLN 105 - QD1 LEU 393 far 0 100 0 - 8.0-23.0 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 8.8-12.5 QA GLY 106 - QD1 LEU 393 far 0 81 0 - 9.4-23.0 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 9.9-18.2 QA GLY 127 - QD1 LEU 393 far 0 100 0 - 9.9-23.8 Violated in 10 structures by 0.32 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 8 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.4-4.3 1176=89, 1178/1.8=82, 1179/3.1=65, 438/4.0=63...(17) H ALA 117 - HB2 LEU 393 poor 6 95 25 25 4.0-19.8 3298/3.1=9, 3292/3.1=8, 130/158=3, 1866/2.9=3...(7) H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.7-7.9 H GLY 94 - HB2 LEU 393 far 0 100 0 - 6.0-20.2 H ALA 61 - HB2 LEU 393 far 0 90 0 - 6.1-18.6 H ALA 117 - HB2 LEU 93 far 0 95 0 - 7.6-11.5 H ALA 61 - HB2 LEU 93 far 0 90 0 - 8.6-11.8 H GLU 90 - HB2 LEU 393 far 0 68 0 - 8.9-20.1 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-3.6 4.0=100 H LEU 62 - HB2 LEU 393 far 2 93 3 - 4.5-17.2 H LEU 93 - HB2 LEU 393 far 0 100 0 - 6.7-19.1 H LEU 62 - HB2 LEU 93 far 0 93 0 - 7.1-11.1 H GLN 64 - HB2 LEU 393 far 0 100 0 - 8.4-20.1 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 5 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.6 765=98, 766/3.1=48, 3294/3.1=47, 438/1178=44...(18) H LEU 62 - HB3 LEU 393 far 2 78 3 - 4.4-17.4 H LEU 93 - HB3 LEU 393 far 0 99 0 - 6.5-19.3 H LEU 62 - HB3 LEU 93 far 0 78 0 - 6.6-11.4 H GLN 64 - HB3 LEU 393 far 0 95 0 - 8.5-20.7 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 7 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.0-4.6 1178=97, 1176/1.8=77, 438/765=66, 1179/3.1=62...(15) H ALA 117 - HB3 LEU 393 far 14 81 18 - 4.0-19.9 H GLY 94 - HB3 LEU 393 far 2 99 3 - 4.4-19.9 H ALA 61 - HB3 LEU 393 far 0 99 0 - 6.2-18.6 H ALA 117 - HB3 LEU 93 far 0 81 0 - 7.0-11.5 H ALA 61 - HB3 LEU 93 far 0 99 0 - 7.4-12.0 H ARG 123 - HB3 LEU 393 far 0 76 0 - 9.0-22.6 Violated in 2 structures by 0.02 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.46 A increased from 4.60 A): 1 out of 6 assignments used, quality = 0.83: QD PHE 92 + HG LEU 93 OK 83 83 100 100 2.4-5.8 3289/2.1=69, ~164=67, 3296/2.1=64, 4.6/3285=64...(16) H LEU 96 - HG LEU 93 poor 20 100 20 - 4.1-8.8 QD PHE 92 - HG LEU 393 poor 17 83 20 - 5.2-15.0 HE22 GLN 59 - HG LEU 393 poor 5 73 30 23 1.7-20.0 3296/2.1=6, 1864/389=5, 440/5.2=4, 3289/2.1=4...(6) H LEU 96 - HG LEU 393 far 0 100 0 - 8.0-19.2 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 8.1-15.2 Violated in 2 structures by 0.04 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 4 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 2.3-4.8 766/2.1=81, 765/3.0=81, 3294/2.1=80, 2.9/389=80...(16) H LEU 62 - HG LEU 393 far 0 78 0 - 6.4-17.2 H LEU 62 - HG LEU 93 far 0 78 0 - 6.7-12.5 H LEU 93 - HG LEU 393 far 0 99 0 - 8.4-20.7 Violated in 2 structures by 0.01 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.99 A increased from 4.70 A): 2 out of 7 assignments used, quality = 0.96: H VAL 77 + QG PRO 75 OK 88 90 100 98 3.7-4.8 294/4.8=62, 304/2.2=60, 7.1=34, 1017/5.9=29...(8) H GLY 94 + HG LEU 93 OK 69 73 95 100 4.2-5.6 3.6/389=76, 5.5=76, 1179/2.1=71, 1180/2.1=63...(13) H VAL 77 - QG PRO 375 poor 7 90 35 23 4.4-12.1 1737/1731=11, 2756/6.1=7, 4.0/3146=4, 2763/8.1=3 H GLY 94 - HG LEU 393 far 0 73 0 - 6.5-21.1 H ALA 61 - HG LEU 93 far 0 95 0 - 7.2-13.0 H ALA 61 - HG LEU 393 far 0 95 0 - 7.5-18.2 H ARG 123 - HG LEU 393 far 0 95 0 - 7.9-22.4 Violated in 0 structures by 0.00 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 114 - QD1 LEU 393 poor 19 92 35 59 2.2-17.9 3288/2.1=51, 3.6/3299=11, 577/3298=5 HD2 PRO 58 - QD1 LEU 393 far 2 97 3 - 4.1-15.9 HA ALA 102 - QD1 LEU 93 far 0 57 0 - 5.5-7.5 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 5.7-12.9 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 6.4-9.2 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 7.2-12.2 HA GLU 85 - QD1 LEU 393 far 0 60 0 - 7.8-17.8 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 8.1-18.3 HA TYR 52 - QD1 LEU 93 far 0 100 0 - 8.9-11.8 HA TYR 52 - QD1 LEU 393 far 0 100 0 - 9.0-16.4 HA ALA 63 - QD1 LEU 93 far 0 100 0 - 9.0-13.1 Violated in 7 structures by 0.56 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 12 assignments used, quality = 0.00: HA GLU 114 - QD2 LEU 393 poor 15 100 23 67 1.9-16.4 3287/2.1=65, 577/3292=4 HD2 PRO 58 - QD2 LEU 393 far 15 100 15 - 3.7-14.3 HA LEU 96 - QD2 LEU 93 far 8 83 10 - 4.9-7.2 HD2 PRO 58 - QD2 LEU 93 far 2 100 3 - 4.8-11.2 HA LEU 96 - QD2 LEU 393 far 0 83 0 - 5.1-14.3 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.6-9.1 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 6.9-14.4 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 8.0-17.9 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 8.0-9.8 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 8.3-12.7 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 8.4-12.9 HA GLU 85 - QD2 LEU 393 far 0 95 0 - 9.1-17.5 Violated in 6 structures by 0.15 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.93: QD PHE 92 + QD2 LEU 93 OK 90 96 95 99 2.3-4.5 2.2/3290=48, 148/3318=44, 4.6/3294=36, 149=34...(16) H LEU 96 + QD2 LEU 93 OK 30 100 40 76 3.5-5.8 1188/3318=48, 461/3.9=19, 432/1180=13, 1183/3269=12...(7) HE22 GLN 59 - QD2 LEU 393 poor 5 90 28 21 1.4-16.5 3353/3318=8, 3296/2.1=3, 440/4.7=3, 1864/391=3...(6) QD PHE 92 - QD2 LEU 393 far 0 96 0 - 4.5-12.1 H LEU 96 - QD2 LEU 393 far 0 100 0 - 5.2-15.5 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 6.4-11.2 Violated in 0 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 1.8-4.3 165/3318=72, 2.2/3289=59, 164=52, ~3284=35...(17) QE PHE 92 + QD2 LEU 393 OK 21 100 40 51 3.2-11.4 158/3.1=16, ~171=13, 164=8, ~3296=6...(12) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.1-9.2 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 8.1-12.8 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.50 A increased from 5.25 A): 2 out of 11 assignments used, quality = 0.97: HE21 GLN 101 + QD2 LEU 93 OK 87 92 98 97 1.6-5.9 1199/3.1=71, 1201/3318=60, 455/6.2=50, 3.5/3269=40...(6) H ALA 95 + QD2 LEU 93 OK 76 78 98 100 3.4-5.8 431/1180=67, 439/3294=52, 6.6/881=50, 7.0/3318=45...(15) HE21 GLN 59 - QD2 LEU 393 poor 11 87 38 34 1.4-15.7 3355/3318=11, 439/4.7=8, ~3296=5, 1865/391=5...(7) HE21 GLN 101 - QD2 LEU 393 far 5 92 5 - 5.4-17.5 HE21 GLN 59 - QD2 LEU 93 far 4 87 5 - 5.5-11.6 H LEU 122 - QD2 LEU 393 far 2 98 3 - 5.4-17.7 H ALA 95 - QD2 LEU 393 far 2 78 3 - 4.7-15.5 H GLY 57 - QD2 LEU 393 far 0 83 0 - 6.6-17.4 HE21 GLN 64 - QD2 LEU 393 far 0 90 0 - 7.6-18.6 H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.7-10.1 H GLY 57 - QD2 LEU 93 far 0 83 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 5.01 A increased from 4.72 A): 1 out of 8 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 3.5-5.0 5.0=100 H ALA 117 - QD2 LEU 393 poor 18 81 45 49 1.8-14.7 577/3288=34, 3298/2.1=14, 3280/3.1=4, 130/3290=3...(6) H ALA 117 - QD2 LEU 93 far 14 81 18 - 4.8-8.2 H ALA 61 - QD2 LEU 393 far 5 99 5 - 5.2-14.7 H GLY 94 - QD2 LEU 393 far 2 99 3 - 3.8-17.4 H ALA 61 - QD2 LEU 93 far 0 99 0 - 6.1-9.9 H ARG 123 - QD2 LEU 393 far 0 76 0 - 6.9-17.6 H ARG 123 - QD2 LEU 93 far 0 76 0 - 7.2-10.5 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 6 assignments used, quality = 0.63: H VAL 104 + QD2 LEU 93 OK 43 99 50 86 3.9-6.2 637/3295=55, 725/3318=51, 6.5/3278=25, 3299/2.1=11 H ALA 115 + QD2 LEU 93 OK 36 97 40 92 4.2-7.3 3698/3266=46, 2.9/3253=35, 3299/2.1=29, 3.0/3278=23...(10) H ALA 115 - QD2 LEU 393 poor 19 97 20 - 2.7-16.0 H GLY 121 - QD2 LEU 393 far 7 99 8 - 4.2-17.4 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.3-10.0 H VAL 104 - QD2 LEU 393 far 0 99 0 - 7.4-19.8 Violated in 4 structures by 0.14 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.28 A increased from 4.03 A): 1 out of 8 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-4.2 2.9/881=81, 4.7=77, 766/2.1=73, 765/3.1=71...(19) H LEU 62 - QD2 LEU 393 far 2 93 3 - 4.7-14.3 H LEU 62 - QD2 LEU 93 far 0 93 0 - 5.1-9.3 H LEU 93 - QD2 LEU 393 far 0 100 0 - 6.8-16.9 H GLN 64 - QD2 LEU 393 far 0 100 0 - 8.3-17.3 H GLN 64 - QD2 LEU 93 far 0 100 0 - 8.6-12.2 HE1 HIS 51 - QD2 LEU 93 far 0 73 0 - 8.6-11.8 HE1 HIS 51 - QD2 LEU 393 far 0 73 0 - 8.8-17.2 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.11 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.83: H GLN 105 + QD2 LEU 93 OK 83 98 85 99 3.2-5.9 3.0/3278=64, ~3279=60, 3359/3318=60, 3301/2.1=55...(8) H GLU 60 - QD2 LEU 393 far 5 97 5 - 5.1-15.9 H GLU 60 - QD2 LEU 93 far 0 97 0 - 6.6-11.7 H GLN 105 - QD2 LEU 393 far 0 98 0 - 8.7-21.2 Violated in 2 structures by 0.06 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.16 A increased from 4.86 A): 1 out of 6 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 2.0-4.9 3289/2.1=69, 3284/2.1=65, ~164=62, 4.6/3300=60...(18) QD PHE 92 - QD1 LEU 393 poor 17 96 33 54 4.6-12.9 152/4258=15, ~158=12, ~3290=11, ~164=10...(10) H LEU 96 - QD1 LEU 93 far 12 100 13 - 5.2-7.9 HE22 GLN 59 - QD1 LEU 393 poor 9 90 25 40 2.1-18.0 4254/4258=22, 440/766=5, 1864/3.7=4, 3289/2.1=4...(8) H LEU 96 - QD1 LEU 393 far 0 100 0 - 6.8-16.2 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 7.3-12.6 Violated in 3 structures by 0.01 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 2.5-5.2 2.3/3273=97, 1224=86, 1342/2.1=81, 1.7/1230=77...(8) HE21 GLN 105 - QD1 LEU 393 far 0 99 0 - 8.0-21.3 QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 5.48 A increased from 4.62 A): 2 out of 8 assignments used, quality = 1.00: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 3.9-5.6 5.0=100 H ALA 117 + QD1 LEU 393 OK 25 81 45 70 1.3-15.9 577/3287=58, 3292/2.1=13, 7.7/3299=9, 3280/3.1=5...(6) H ALA 117 - QD1 LEU 93 far 14 81 18 - 4.8-9.1 H GLY 94 - QD1 LEU 393 far 2 99 3 - 4.4-18.1 H ALA 61 - QD1 LEU 393 far 2 99 3 - 5.9-16.3 H ARG 123 - QD1 LEU 393 far 2 76 3 - 5.5-19.2 H ALA 61 - QD1 LEU 93 far 0 99 0 - 6.9-11.8 H ARG 123 - QD1 LEU 93 far 0 76 0 - 8.7-12.9 Violated in 1 structures by 0.01 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.50 A increased from 5.03 A): 3 out of 6 assignments used, quality = 0.83: H ALA 115 + QD1 LEU 93 OK 64 100 68 95 4.0-6.6 3698/3270=48, 3293/2.1=41, 2.9/3252=35, ~3253=29...(12) H ALA 115 + QD1 LEU 393 OK 36 100 43 86 1.4-17.4 3.6/3287=83, 7.7/3298=6, 567/3845=3, ~1683=2 H VAL 104 + QD1 LEU 93 OK 23 90 28 94 4.9-7.7 4.6/3301=54, 6.5/3279=49, 3293/2.1=49, 7.3/3273=39 H GLY 121 - QD1 LEU 393 far 7 90 8 - 2.9-18.7 H VAL 104 - QD1 LEU 393 far 0 90 0 - 6.8-20.9 H GLY 121 - QD1 LEU 93 far 0 90 0 - 7.9-12.4 Violated in 3 structures by 0.06 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.43 A increased from 4.17 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.2-4.6 766=96, 3294/2.1=77, 765/3.1=75, 4.0/3271=70...(21) H LEU 62 - QD1 LEU 393 far 0 93 0 - 5.3-15.1 H LEU 62 - QD1 LEU 93 far 0 93 0 - 6.0-10.5 H LEU 93 - QD1 LEU 393 far 0 100 0 - 6.8-17.4 H GLN 64 - QD1 LEU 393 far 0 100 0 - 8.6-17.9 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.5-13.1 Violated in 1 structures by 0.01 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.50 A increased from 5.09 A): 1 out of 4 assignments used, quality = 0.69: H GLN 105 + QD1 LEU 93 OK 69 71 98 100 3.1-6.0 3.0/3279=95, 4.4/3273=77, 3295/2.1=69, ~3278=49...(8) H GLU 60 - QD1 LEU 393 far 2 68 3 - 5.2-17.5 H GLU 60 - QD1 LEU 93 far 0 68 0 - 7.2-13.5 H GLN 105 - QD1 LEU 393 far 0 71 0 - 7.6-22.2 Violated in 3 structures by 0.05 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.50: HE22 GLN 101 + HA2 GLY 94 OK 50 99 53 97 3.5-6.7 ~455=72, 456/1.8=40, 447/3.4=28, ~3307=27...(10) HE22 GLN 105 - HA2 GLY 94 far 0 71 0 - 5.6-10.4 HE22 GLN 105 - HA2 GLY 394 far 0 71 0 - 7.5-22.6 HE22 GLN 101 - HA2 GLY 394 far 0 99 0 - 7.9-22.4 Violated in 6 structures by 0.39 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 9 assignments used, quality = 0.93: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.6-3.4 3.4=100 HE21 GLN 101 - HA2 GLY 94 far 7 99 8 - 4.2-6.7 H ALA 95 - HA2 GLY 394 far 7 93 8 - 3.6-18.1 HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 4.4-20.0 HE21 GLN 64 - HA2 GLY 394 far 0 73 0 - 6.0-21.6 HE21 GLN 101 - HA2 GLY 394 far 0 99 0 - 6.6-21.0 H GLY 57 - HA2 GLY 394 far 0 96 0 - 7.2-21.0 H PHE 47 - HA2 GLY 94 far 0 78 0 - 8.2-15.9 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.6 2.9=100 H ALA 61 - HA2 GLY 394 lone 2 99 23 8 2.3-18.1 173/3305=3, 1725/5.0=2, ~1603=2, 423/3.6=1 H GLY 94 - HA2 GLY 394 far 0 99 0 - 4.7-20.0 H ALA 117 - HA2 GLY 394 far 0 81 0 - 5.9-21.0 H ALA 61 - HA2 GLY 94 far 0 99 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.50 A increased from 4.95 A): 1 out of 8 assignments used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 4.9-5.7 438/2.9=96, 5.9=79, 439/3.4=62, 765/5.9=57...(17) H GLN 64 - HA2 GLY 394 poor 19 95 20 - 5.1-19.3 H LEU 62 - HA2 GLY 394 poor 14 78 43 41 1.2-16.9 422/3.0=9, 1863/3220=6, 1726/5.0=6, 186/8.3=5...(12) H LEU 93 - HA2 GLY 394 lone 2 99 25 7 3.0-18.1 4.6/107=3, 6.4/112=2 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 7.7-13.6 H LEU 62 - HA2 GLY 94 far 0 78 0 - 7.9-10.8 H GLN 64 - HA2 GLY 94 far 0 95 0 - 8.9-13.7 HE1 HIS 51 - HA2 GLY 394 far 0 90 0 - 9.9-22.1 Violated in 1 structures by 0.01 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.93: HE22 GLN 101 + HA3 GLY 94 OK 93 99 95 98 2.2-5.3 1.7/455=88, 456=47, 447/3.4=29, 433/2.9=27...(9) HE22 GLN 105 - HA3 GLY 94 far 9 71 13 - 4.0-8.8 HE22 GLN 105 - HA3 GLY 394 far 0 71 0 - 6.8-22.6 HE22 GLN 101 - HA3 GLY 394 far 0 99 0 - 7.3-22.1 Violated in 3 structures by 0.06 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 9 assignments used, quality = 0.97: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.1-3.6 3.4=100 HE21 GLN 101 + HA3 GLY 94 OK 59 99 60 99 2.7-5.3 455=90, 1.7/3306=53, ~3302=41, 1199/5.9=20...(14) HE21 GLN 59 - HA3 GLY 394 far 5 97 5 - 4.2-20.2 H ALA 95 - HA3 GLY 394 far 5 93 5 - 4.2-18.1 HE21 GLN 101 - HA3 GLY 394 far 0 99 0 - 5.8-20.7 H GLY 57 - HA3 GLY 394 far 0 96 0 - 6.6-21.2 HE21 GLN 64 - HA3 GLY 394 far 0 73 0 - 7.3-22.6 H PHE 47 - HA3 GLY 94 far 0 78 0 - 9.6-17.6 H LEU 122 - HA3 GLY 394 far 0 89 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.6-3.0 2.9=100 H ALA 61 - HA3 GLY 394 far 3 100 3 - 3.4-19.0 H ALA 117 - HA3 GLY 394 far 0 60 0 - 4.6-21.5 H GLY 94 - HA3 GLY 394 far 0 93 0 - 5.6-20.1 H ALA 61 - HA3 GLY 94 far 0 100 0 - 9.0-12.5 H ARG 123 - HA3 GLY 394 far 0 92 0 - 9.9-23.1 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 7 assignments used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 5.2-5.8 438/2.9=96, 5.9=79, 439/3.4=62, 765/5.9=57...(15) H LEU 62 - HA3 GLY 394 poor 8 78 35 31 2.8-17.9 422/3.0=9, 1726/5.0=6, 186/8.3=5, 3.6/1603=4...(7) H LEU 93 - HA3 GLY 394 lone 2 99 23 10 4.3-18.6 4.6/107=4, 6.4/112=4, 8.4/4167=1 H GLN 64 - HA3 GLY 394 far 0 95 0 - 6.9-20.4 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 7.1-13.9 H LEU 62 - HA3 GLY 94 far 0 78 0 - 8.6-11.4 HE1 HIS 51 - HA3 GLY 394 far 0 90 0 - 9.5-21.4 Violated in 6 structures by 0.04 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.58: QB ALA 61 + QB ALA 95 OK 40 65 75 82 1.2-5.0 1667/1723=22, 1598/1712=22, 1597/1711=22, 1665/246=17...(14) HG LEU 96 + QB ALA 95 OK 30 99 33 93 3.0-6.6 1185/3.6=44, 2.1/3311=34, 793/1727=30, 3330/3274=25...(12) HG2 GLN 91 - QB ALA 95 poor 19 63 30 - 3.0-7.5 QB ALA 61 - QB ALA 395 poor 16 65 48 50 1.4-7.7 4146/160=24, 1602/2059=12, 1665/246=8, 1667/267=6...(9) HG LEU 96 - QB ALA 395 far 2 99 3 - 4.2-9.6 HG2 GLN 91 - QB ALA 395 far 0 63 0 - 5.1-10.4 QB ARG 66 - QB ALA 95 far 0 100 0 - 6.6-11.6 HB3 PRO 109 - QB ALA 395 far 0 83 0 - 6.8-14.9 QB ARG 66 - QB ALA 395 far 0 100 0 - 7.2-12.2 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 7.7-13.4 HB2 LEU 122 - QB ALA 95 far 0 87 0 - 9.2-15.2 HB2 LEU 122 - QB ALA 395 far 0 87 0 - 9.2-17.2 Violated in 3 structures by 0.08 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.84: QD2 LEU 96 + QB ALA 95 OK 72 100 73 100 2.3-5.6 4179/2059=46, 1189/3.6=44, 167/160=44, 5.7=43...(25) QD2 LEU 96 + QB ALA 395 OK 42 100 48 88 2.7-8.0 2060/2059=38, 4183/246=36, 4179/2059=30, 4182/234=17...(14) Violated in 4 structures by 0.23 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.5-3.3 3.7=100 QD2 LEU 96 - HA LEU 396 far 2 99 3 - 4.2-8.8 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 0 99 0 - 4.7-11.6 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 96 - QD1 LEU 396 far 2 99 3 - 3.0-8.6 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.85 A increased from 4.57 A): 3 out of 12 assignments used, quality = 0.98: HG3 GLN 101 + HB3 LEU 96 OK 92 100 93 100 2.0-5.9 1.8/3599=96, 4092/3.1=71, 4090/1.8=59, ~3503=55...(32) HB2 GLN 101 + HB3 LEU 96 OK 74 98 75 100 1.6-5.9 3.0/3599=86, 3506/3.1=68, ~3509=57, 3.0/3335=55...(35) HB3 PRO 58 + HB3 LEU 396 OK 23 65 38 95 2.1-13.2 3.0/4242=74, 3.0/903=14, ~3337=13, ~3341=12...(21) HB3 PRO 58 - HB3 LEU 96 poor 19 65 43 70 1.8-9.6 1747/3.1=16, ~3324=16, 1.8/3333=15, 3323/3.1=11...(13) HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.5-7.0 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.6-9.6 HG3 GLN 101 - HB3 LEU 396 far 0 100 0 - 6.7-17.4 HB2 GLN 101 - HB3 LEU 396 far 0 98 0 - 7.2-15.9 HB3 PRO 97 - HB3 LEU 396 far 0 95 0 - 8.4-15.1 HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 9.0-15.5 QG PRO 126 - HB3 LEU 96 far 0 83 0 - 9.8-16.8 QB GLU 99 - HB3 LEU 396 far 0 100 0 - 10.0-15.7 Violated in 1 structures by 0.01 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 2 out of 12 assignments used, quality = 0.94: HB3 LEU 96 + QD1 LEU 96 OK 92 100 100 92 2.1-2.9 3.1=78, 3.8/1188=20, 4.8/3325=14, 3335/3331=13...(14) QD1 LEU 93 + QD1 LEU 96 OK 20 85 28 87 2.6-5.2 2.1/3318=55, 3.9/3332=26, 2.1/3265=20, 766/3357=13...(11) QD1 LEU 118 - QD1 LEU 96 far 9 90 10 - 1.6-6.3 QD1 LEU 93 - QD1 LEU 396 far 2 85 3 - 3.3-14.2 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 3.7-7.1 QG2 ILE 100 - QD1 LEU 96 far 0 90 0 - 3.9-5.5 HB3 LEU 96 - QD1 LEU 396 far 0 100 0 - 5.0-11.9 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 5.2-10.6 QD1 LEU 118 - QD1 LEU 396 far 0 90 0 - 5.8-13.1 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 5.9-12.7 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.2-9.2 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 7.9-10.2 Violated in 3 structures by 0.01 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 4 assignments used, quality = 0.88: QD2 LEU 93 + QD1 LEU 96 OK 88 100 98 91 1.5-3.1 881/3332=37, 2.1/3265=24, 3290/165=20, 3.1/3258=15...(16) QD2 LEU 93 - QD1 LEU 396 far 2 100 3 - 3.0-13.5 QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 6.3-10.1 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 7.3-14.2 Violated in 1 structures by 0.00 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.5-2.5 3951=99, 2.1/1754=58, 3949/2.1=57, 3952/2.1=43...(16) QG1 VAL 119 - QD1 LEU 396 far 2 100 3 - 3.9-9.8 QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.3-11.2 QG2 VAL 88 - QD1 LEU 396 far 0 78 0 - 9.6-11.4 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 6 assignments used, quality = 0.80: QB ALA 115 + QD1 LEU 96 OK 68 98 70 99 1.6-5.5 1679=79, 1688/165=54, 178/182=40, 1687/148=38...(12) HB3 LEU 93 + QD1 LEU 96 OK 38 65 58 100 3.5-5.6 3.1/3318=76, 2.9/3332=70, 3.0/3265=47, 1.8/3258=37...(14) HB3 LEU 93 - QD1 LEU 396 far 7 65 10 - 2.4-16.2 HG LEU 62 - QD1 LEU 96 far 2 100 3 - 4.5-8.9 QB ALA 115 - QD1 LEU 396 far 0 98 0 - 5.4-11.0 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 6.4-11.1 Violated in 3 structures by 0.09 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 12 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.5 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 59 63 95 99 1.7-4.3 ~3472=39, 1.8/3470=32, 3468=28, ~3465=27...(26) QB ALA 117 - QD1 LEU 396 poor 20 65 30 - 1.6-12.4 HB2 LEU 96 - QD1 LEU 396 far 0 100 0 - 4.9-12.9 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 5.2-7.8 HG12 ILE 100 - QD1 LEU 396 far 0 63 0 - 5.6-12.4 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.4-8.6 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 6.8-13.3 HB3 LEU 122 - QD1 LEU 396 far 0 83 0 - 7.3-16.1 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 7.4-10.2 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.6-10.9 QG ARG 108 - QD1 LEU 396 far 0 81 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.32 A): 1 out of 10 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 96 far 9 92 10 - 2.3-6.3 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 4.4-8.7 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 4.7-11.6 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 4.9-9.3 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.4-8.1 HB2 LEU 122 - QD1 LEU 396 far 0 57 0 - 6.1-15.5 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 7.7-12.2 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 8.3-16.1 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.95 A increased from 3.72 A): 4 out of 13 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 97 100 98 100 1.5-4.0 1.8/3503=69, 4092=65, 4089/3331=53, 3.0/3506=48...(32) HB2 GLN 101 + QD1 LEU 96 OK 83 98 85 100 2.7-4.9 3.0/3331=64, 3506=62, 3.0/3503=54, 1.8/3513=48...(37) HB3 PRO 58 + QD1 LEU 96 OK 33 65 55 90 1.7-6.0 2140/1754=29, 4257/4140=24, 2139/3951=21, 1.8/3324=20...(19) HB3 PRO 58 + QD1 LEU 396 OK 21 65 38 85 2.9-9.3 2138/4140=38, ~4242=24, 1.8/3324=9, ~1751=8...(23) HB3 PRO 97 - QD1 LEU 396 far 0 95 0 - 5.6-12.7 HG3 GLN 101 - QD1 LEU 396 far 0 100 0 - 5.8-15.3 HB2 GLN 101 - QD1 LEU 396 far 0 98 0 - 6.1-14.1 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.1-7.5 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.7-8.3 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 8.5-12.6 QB GLU 99 - QD1 LEU 396 far 0 100 0 - 8.9-13.8 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 9.9-14.5 QG PRO 126 - QD1 LEU 396 far 0 83 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 3 out of 10 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.6-3.1 3503=92, 1.8/4092=65, 3596/3591=63, 434/3331=61...(31) HB2 PRO 58 + QD1 LEU 96 OK 50 71 73 97 1.7-5.5 4262/4140=37, 2131/1754=37, 2133/3951=35, 168/182=34...(22) HB2 PRO 58 + QD1 LEU 396 OK 21 71 35 86 1.6-8.9 2132/4140=28, ~4242=28, 3337/3.1=10, ~1751=9...(21) HG2 GLN 101 - QD1 LEU 396 far 0 99 0 - 5.3-14.0 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.4-6.9 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 5.8-10.4 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 6.1-15.2 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 7.5-16.6 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 7.5-10.6 QG GLU 99 - QD1 LEU 396 far 0 57 0 - 7.5-12.3 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.0-4.8 4.8=97, 3327/2.1=91, ~3413=65, 4.8/3317=55...(24) QD ARG 103 - QD1 LEU 96 far 2 97 3 - 4.0-8.5 HD3 PRO 97 - QD1 LEU 396 far 0 100 0 - 5.8-11.4 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 8.1-12.3 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 8.7-12.5 QD ARG 103 - QD1 LEU 396 far 0 97 0 - 9.8-16.9 Violated in 1 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.2-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 1.6-3.7 2.1/3472=78, 3.2/3465=64, 2.9/3464=41, 1.8/3471=36...(24) HB2 LEU 96 - QD2 LEU 396 far 12 100 13 - 3.2-10.6 QB ALA 117 - QD2 LEU 396 far 10 65 15 - 3.2-11.8 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 5.6-9.0 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 6.0-10.0 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 6.6-12.1 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 6.6-11.0 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 7.0-9.4 HB3 LEU 122 - QD2 LEU 396 far 0 83 0 - 7.7-14.2 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.3-3.2 3414=89, 1.8/3413=71, 2728/3472=63, 3325/2.1=53...(24) QD ARG 103 - QD2 LEU 96 far 2 97 3 - 3.8-9.6 HD3 PRO 97 - QD2 LEU 396 far 0 100 0 - 5.4-9.2 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.4-12.3 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.4-11.7 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 8.5-14.2 QD ARG 124 - QD2 LEU 396 far 0 96 0 - 8.8-16.1 QD ARG 103 - QD2 LEU 396 far 0 97 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 8 assignments used, quality = 0.98: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.3-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 66 83 80 100 1.6-5.1 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~3465=45...(16) HB2 LEU 96 - HG LEU 396 far 0 95 0 - 5.3-14.5 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 6.5-11.9 HG12 ILE 100 - HG LEU 396 far 0 83 0 - 6.7-14.0 QB ALA 63 - HG LEU 396 far 0 99 0 - 7.7-16.4 QB ALA 63 - HG LEU 96 far 0 99 0 - 8.2-12.1 HB3 LEU 122 - HG LEU 396 far 0 96 0 - 8.9-18.5 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 2 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 26 73 35 100 3.8-6.8 3465/2.1=68, ~3472=45, ~3464=41, ~3463=35...(19) QD1 LEU 118 - HG LEU 96 far 7 99 8 - 2.8-9.5 QD1 LEU 93 - HG LEU 96 far 5 97 5 - 4.4-7.1 QD1 LEU 93 - HG LEU 396 far 2 97 3 - 4.6-15.6 QG2 ILE 100 - HG LEU 396 far 0 73 0 - 5.2-12.8 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 5.4-10.3 HB3 LEU 96 - HG LEU 396 far 0 100 0 - 5.6-13.2 QD1 LEU 118 - HG LEU 396 far 0 99 0 - 6.9-14.5 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 7.0-14.1 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.0-12.3 QG1 VAL 88 - HG LEU 396 far 0 89 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 5.06 A increased from 4.26 A): 1 out of 8 assignments used, quality = 0.88: HA LEU 93 + HG LEU 96 OK 88 98 90 100 2.2-5.7 3332/2.1=96, 3260/2.1=59, ~3357=44, ~768=44...(12) HA2 GLY 94 - HG LEU 396 poor 20 100 20 - 2.8-17.1 HA3 GLY 94 - HG LEU 96 poor 15 65 23 - 4.2-8.5 HA2 GLY 94 - HG LEU 96 far 7 100 8 - 5.1-9.2 HA3 GLY 94 - HG LEU 396 poor 7 65 40 27 2.6-16.9 ~1112=9, ~1181=5, ~1113=4, ~3350=4...(8) HA LEU 62 - HG LEU 96 far 0 83 0 - 5.7-12.4 HA LEU 93 - HG LEU 396 far 0 98 0 - 6.3-15.8 HA LEU 62 - HG LEU 396 far 0 83 0 - 8.7-15.1 Violated in 3 structures by 0.08 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.4-3.2 3500=90, 3509/3.1=50, 3501/3591=43, 656/3503=41...(35) HA GLN 101 - QD1 LEU 396 far 0 100 0 - 6.9-14.5 Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.59 A increased from 3.38 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.6-3.7 3261=91, 881/3318=60, 3330/2.1=32, 389/3265=30...(17) HA2 GLY 94 - QD1 LEU 396 far 15 100 15 - 3.4-15.2 HA LEU 93 - QD1 LEU 396 far 0 100 0 - 4.5-14.5 HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 5.1-7.5 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 5.5-9.5 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 7.8-11.8 HD3 PRO 126 - QD1 LEU 396 far 0 78 0 - 9.6-20.9 Violated in 1 structures by 0.01 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 3 out of 9 assignments used, quality = 1.00: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 1.2-4.6 3503/3.1=84, 4096/1.8=65, 3505/3.1=57, ~4092=57...(27) HB2 PRO 58 + HB3 LEU 96 OK 38 71 68 79 1.6-8.4 3324/3.1=24, ~4178=18, ~1747=15, 3337/1.8=11...(15) HB2 PRO 58 + HB3 LEU 396 OK 26 71 38 98 1.2-12.1 3.0/4242=80, 3337/1.8=18, 3.0/903=16, 8.9/851=14...(22) QG GLU 99 - HB3 LEU 96 poor 14 57 50 47 5.2-7.7 8.0/3335=24, 2230/3467=15, 8.4/3316=8, 8.4/3512=6...(6) HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 6.3-19.5 HG2 GLN 101 - HB3 LEU 396 far 0 99 0 - 7.5-16.1 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 8.3-12.5 HG2 GLU 114 - HB3 LEU 396 far 0 78 0 - 8.4-18.7 QG GLU 99 - HB3 LEU 396 far 0 57 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.9-3.7 4.8=100 QD ARG 103 - HB3 LEU 96 far 2 97 3 - 4.8-11.5 HD3 PRO 97 - HB3 LEU 396 far 0 100 0 - 6.0-12.9 QD ARG 124 - HB3 LEU 96 far 0 96 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.47 A increased from 5.15 A): 1 out of 3 assignments used, quality = 0.93: HA GLN 101 + HB3 LEU 96 OK 93 98 95 100 2.3-5.8 3509/1.8=98, 3331/3.1=91, 3.8/3599=86, 3502/3.1=71...(32) HA GLN 101 - HB3 LEU 396 far 0 98 0 - 8.7-16.1 HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 8.9-12.9 Violated in 1 structures by 0.02 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 11 assignments used, quality = 0.77: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.2-4.6 4.8=100 HD3 PRO 58 + HB3 LEU 396 OK 28 76 38 98 1.8-15.7 4242=73, 843/851=36, 3341/2.8=23, 1751/3.1=18...(25) HA3 GLY 94 - HB3 LEU 396 far 15 100 15 - 4.5-17.8 HD3 PRO 58 - HB3 LEU 96 far 11 76 15 - 4.8-11.4 HA3 GLY 94 - HB3 LEU 96 far 2 100 3 - 5.1-7.3 HA GLU 113 - HB3 LEU 396 far 2 99 3 - 4.5-18.2 HD2 PRO 97 - HB3 LEU 396 far 0 68 0 - 6.2-12.7 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 6.8-10.1 HA LEU 62 - HB3 LEU 396 far 0 97 0 - 7.8-16.2 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 8.6-12.1 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 9.8-13.9 Violated in 1 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.5-4.1 3503/3.1=73, 434/3509=67, 1194/1198=60, 3599/1.8=51...(27) HB2 PRO 58 + HB2 LEU 396 OK 29 71 45 92 1.5-12.2 ~4242=49, 3.0/914=13, ~3336=12, ~3341=11...(25) HB2 PRO 58 - HB2 LEU 96 poor 17 71 35 69 2.0-8.3 3324/3.1=21, ~4178=14, 3333/1.8=14, ~1747=12...(13) QG GLU 99 - HB2 LEU 96 far 0 57 0 - 5.8-7.6 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 6.1-18.5 QG GLU 99 - HB2 LEU 396 far 0 57 0 - 7.3-15.2 HG2 GLU 114 - HB2 LEU 396 far 0 78 0 - 7.9-19.2 HG2 GLN 101 - HB2 LEU 396 far 0 99 0 - 8.0-17.5 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 8.5-13.4 HG2 GLU 114 - HB2 LEU 96 far 0 78 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 3.1-4.3 4.8=100 HD3 PRO 97 - HB2 LEU 396 far 2 97 3 - 5.4-14.4 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 6.1-10.3 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 5.40 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.0-5.3 3509=97, 3331/3.1=90, 3335/1.8=80, 3502/3.1=70...(31) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 8.1-12.0 HA GLN 101 - HB2 LEU 396 far 0 98 0 - 8.4-17.6 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 5.50 A increased from 4.70 A): 2 out of 12 assignments used, quality = 0.92: HA3 GLY 94 + HB2 LEU 96 OK 89 100 90 99 4.4-6.3 455/1198=72, 3306/1206=43, ~1181=38, ~1113=35...(13) HA2 GLY 94 + HB2 LEU 96 OK 25 65 40 96 5.7-6.9 ~1181=38, ~1113=35, 6.5/1186=32, 3.4/3364=30...(12) HA2 GLY 94 - HB2 LEU 396 far 11 65 18 - 4.3-19.3 HA3 GLY 94 - HB2 LEU 396 poor 10 100 33 31 3.2-19.0 ~1112=9, 4181/3.1=5, ~1181=5, ~1113=4...(9) HA GLU 113 - HB2 LEU 396 far 5 93 5 - 3.3-17.6 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.0-9.9 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 7.3-12.1 HA LEU 62 - HB2 LEU 396 far 0 100 0 - 8.2-15.4 HA VAL 104 - HB2 LEU 396 far 0 95 0 - 9.1-19.6 HD3 PRO 112 - HB2 LEU 396 far 0 78 0 - 9.1-17.4 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.7-13.1 HD3 PRO 112 - HB2 LEU 96 far 0 78 0 - 9.8-14.5 Violated in 2 structures by 0.04 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 2 out of 11 assignments used, quality = 0.90: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.3 3.8=100 HD3 PRO 58 + HA LEU 396 OK 31 90 43 81 2.0-14.3 4242/2.8=47, 2.3/3344=10, 1751/4.1=10, 2162/3.0=9...(22) HA3 GLY 94 - HA LEU 396 far 14 97 15 - 3.4-16.9 HA GLU 113 - HA LEU 396 far 2 100 3 - 3.6-17.1 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 5.9-7.7 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 6.0-9.7 HD2 PRO 97 - HA LEU 396 far 0 85 0 - 6.1-12.7 HA LEU 62 - HA LEU 96 far 0 87 0 - 7.5-12.0 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.1-11.9 HA LEU 62 - HA LEU 396 far 0 87 0 - 9.2-14.7 HD3 PRO 112 - HA LEU 396 far 0 99 0 - 9.6-17.4 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.0-2.4 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 6.4-11.8 HD3 PRO 97 - HA LEU 396 far 0 97 0 - 6.6-12.7 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.79: QB TYR 52 + HA LEU 96 OK 79 87 98 94 1.9-4.3 3382/3.8=52, 2060/3.7=48, 2061/3.8=35, 2059/5.0=30...(7) QB TYR 52 - HA LEU 396 far 2 87 3 - 5.4-10.3 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 13 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.2-4.5 3408=100, 3411/3.7=52, 2.3/3345=23, ~3374=18...(8) HG2 PRO 58 + HA LEU 396 OK 30 76 45 89 1.4-13.4 ~4242=48, 2.3/3341=24, ~3336=12, ~2162=11...(18) QG GLU 54 - HA LEU 96 poor 19 83 23 - 4.6-6.8 HB VAL 119 - HA LEU 96 poor 11 93 38 30 3.9-8.0 2.1/1760=27, 3380/3.8=3 QG GLU 54 - HA LEU 396 far 2 83 3 - 4.4-13.0 HB VAL 119 - HA LEU 396 far 0 93 0 - 5.8-12.7 HG3 GLU 114 - HA LEU 396 far 0 93 0 - 5.9-18.6 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 5.9-9.4 HG2 PRO 97 - HA LEU 396 far 0 100 0 - 8.0-14.2 QB GLN 107 - HA LEU 396 far 0 92 0 - 8.4-16.2 QG GLU 125 - HA LEU 96 far 0 83 0 - 9.5-15.8 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 9.8-14.9 QB GLN 107 - HA LEU 96 far 0 92 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.89 A increased from 4.60 A): 4 out of 9 assignments used, quality = 0.91: HB3 PRO 97 + HA LEU 96 OK 60 63 100 96 4.8-4.8 2.3/3408=78, 6.0=53, 7.1/931=24, ~3374=16...(8) HB2 GLN 101 + HA LEU 96 OK 55 99 55 100 3.5-6.4 4062/3.7=63, 4060/3.7=52, ~3599=45, ~3509=42...(24) HG3 GLN 101 + HA LEU 96 OK 36 97 38 100 3.8-6.9 4092/3.7=64, ~3599=64, 4101/3.0=55, 4090/3.0=48...(18) HB3 PRO 58 + HA LEU 396 OK 22 96 25 91 2.3-11.4 ~4242=43, 3.0/3341=23, 2.3/3344=16, 3.9/3367=12...(20) HB3 PRO 58 - HA LEU 96 poor 14 96 28 52 3.8-8.3 2140/1760=18, 1747/3.7=17, ~3333=10, 3323/3.7=8...(7) HG3 GLN 101 - HA LEU 396 far 0 97 0 - 6.8-16.6 QB GLU 99 - HA LEU 96 far 0 89 0 - 7.2-8.4 HB2 GLN 101 - HA LEU 396 far 0 99 0 - 7.2-15.4 HB3 PRO 97 - HA LEU 396 far 0 63 0 - 7.8-15.3 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.2-3.4 240=100, 2.2/252=73, 238/1753=66, 239/2.1=66...(22) QE TYR 52 - QD2 LEU 396 poor 15 100 25 59 2.6-6.6 3.9/2060=47, 234/5.5=7, 234/3311=6, 2160/1751=5...(6) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 4.20 A increased from 3.53 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.6-4.3 1189=78, 1185/2.1=75, 1186/3.1=72, 1187/3.1=67...(23) QD PHE 92 + QD2 LEU 96 OK 57 95 60 100 3.5-6.6 153=74, 2.2/167=62, 148/2.1=59, ~165=50...(18) HE22 GLN 59 + QD2 LEU 396 OK 29 89 40 81 1.4-11.9 ~851=29, ~849=18, 3360/2.1=11, 3353/2.1=11...(21) H LEU 96 - QD2 LEU 396 poor 20 100 45 44 2.3-10.2 3.6/3311=19, 1189=14, 4.6/1112=7, 452/1202=4...(8) HE22 GLN 59 - QD2 LEU 96 far 2 89 3 - 4.7-8.4 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 4.9-8.9 Violated in 0 structures by 0.00 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 + QD2 LEU 96 far 0 73 0 - 7.3-13.7 HE22 GLN 64 + QD2 LEU 396 far 0 73 0 - 8.3-15.5 Violated in 20 structures by 5.56 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.79 A increased from 4.26 A): 1 out of 6 assignments used, quality = 0.95: QE PHE 92 + QD2 LEU 96 OK 95 100 95 100 1.9-5.4 167=100, 165/2.1=93, 2.2/183=81, 2.2/153=79...(22) QE PHE 92 - QD2 LEU 396 far 10 100 10 - 4.8-7.3 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.5-9.7 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 6.9-11.0 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 7.1-11.1 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 7.3-12.4 Violated in 3 structures by 0.10 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 5.50 A increased from 4.89 A): 7 out of 12 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.5-5.5 1198/3.1=86, 1201/2.1=74, 1202=69, 1194/3505=61...(24) H ALA 95 + QD2 LEU 96 OK 94 95 100 100 4.1-6.0 1112=73, 1113/2.1=68, 1111/5.7=64, 4.6/1189=57...(18) HE21 GLN 59 + QD2 LEU 396 OK 46 98 48 98 1.9-11.1 851/3.1=65, 847/2060=42, 849/3.1=38, 3361/2.1=17...(18) HE21 GLN 101 + QD2 LEU 396 OK 37 99 43 88 1.9-12.1 58/240=61, 1202=22, 1201/2.1=16, ~1209=14...(16) H ALA 95 + QD2 LEU 396 OK 35 95 45 82 2.8-11.0 1114/2060=38, 2.9/3311=33, 1112=21, 1114/2060=14...(12) H GLY 57 + QD2 LEU 96 OK 31 97 40 81 4.9-8.2 400/240=65, 4.8/4181=14, 7.1/4178=13, 3428/3413=12...(6) HE21 GLN 59 + QD2 LEU 96 OK 23 98 33 74 4.7-8.1 847/4179=61, 165/3352=12, 843/4181=12, 848/4178=9 H GLY 57 - QD2 LEU 396 poor 12 97 30 41 5.0-12.1 4.8/1751=17, 4.8/931=9, 400/3346=7, 7.1/4178=7...(7) H LEU 122 - QD2 LEU 396 far 2 87 3 - 5.7-13.5 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.2-8.4 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 7.0-12.7 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 7.6-14.2 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.50 A increased from 5.26 A): 1 out of 4 assignments used, quality = 0.84: H VAL 119 + QD2 LEU 96 OK 84 99 85 100 3.7-6.6 1315=98, 3969/3949=95, 1314/2.1=91, 3.9/1753=88...(9) H VAL 119 - QD2 LEU 396 far 10 99 10 - 5.1-10.4 H GLN 91 - QD2 LEU 396 far 0 99 0 - 7.9-14.7 H GLN 91 - QD2 LEU 96 far 0 99 0 - 8.4-11.8 Violated in 3 structures by 0.14 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 4 out of 8 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.8-5.4 1141=84, 1140/2.1=83, 4.4/3465=79, 3489/3472=76...(25) H GLN 59 + QD2 LEU 96 OK 48 100 60 80 4.0-7.1 841/1753=43, 3.9/4178=22, 133/167=19, 834/4181=14...(12) H GLN 59 + QD2 LEU 396 OK 37 100 48 78 3.1-9.9 834/1751=17, 841/1753=16, 3358/2.1=15, 133/167=12...(15) H ALA 116 + QD2 LEU 96 OK 29 92 40 79 3.5-8.9 964/167=45, 965/153=40, 980/1753=21, 3358/2.1=17 H ALA 116 - QD2 LEU 396 far 7 92 8 - 4.3-10.6 H GLN 101 - QD2 LEU 396 far 0 99 0 - 6.5-11.8 H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.4-16.0 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 4.40 A increased from 3.70 A): 3 out of 9 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 2.2-4.9 148=86, 2.2/165=84, 153/2.1=70, 3.8/182=53...(26) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 2.1-4.9 1188=90, 1185/2.1=75, 1186/3.1=74, 1187/3.1=69...(18) HE22 GLN 59 + QD1 LEU 396 OK 37 98 43 89 1.4-13.6 856/4140=34, ~851=32, ~849=19, 3360/2.1=13...(20) H LEU 96 - QD1 LEU 396 far 17 96 18 - 3.9-12.4 HE22 GLN 59 - QD1 LEU 96 far 2 98 3 - 4.4-9.2 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 5.8-9.6 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 5.8-8.3 H PHE 50 - QD1 LEU 96 far 0 63 0 - 7.9-13.2 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 9.6-16.6 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 1.5-3.3 165=96, 2.2/182=71, 163/3951=70, 2.2/148=67...(29) QE PHE 92 - QD1 LEU 396 far 7 97 8 - 4.5-9.1 QD PHE 50 - QD1 LEU 96 far 0 93 0 - 5.7-9.3 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 8.1-11.6 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 8.2-11.1 HD2 HIS 51 - QD1 LEU 396 far 0 100 0 - 9.8-14.9 Violated in 1 structures by 0.01 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 3 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.5-4.8 1201=78, 1198/3.1=71, 1194/3503=68, 3.5/4092=60...(24) H ALA 95 + QD1 LEU 96 OK 92 100 93 100 3.5-5.4 4.6/1188=51, 1111/5.7=50, 1113=49, 1112/2.1=46...(24) HE21 GLN 59 + QD1 LEU 396 OK 47 100 50 95 1.5-12.8 850/4140=53, 851/3.1=52, 849/3.1=32, 1.7/3353=14...(15) HE21 GLN 101 - QD1 LEU 396 poor 20 100 33 60 3.8-14.3 58/239=30, 1201=17, 1202/2.1=14, 1.7/1209=14...(6) H ALA 95 - QD1 LEU 396 far 17 100 18 - 4.2-12.9 HE21 GLN 59 - QD1 LEU 96 far 7 100 8 - 5.0-8.6 H LEU 122 - QD1 LEU 396 far 2 68 3 - 5.3-14.7 H GLY 57 - QD1 LEU 396 far 0 100 0 - 5.4-14.1 H GLY 57 - QD1 LEU 96 far 0 100 0 - 6.2-9.2 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 5.23 A increased from 4.92 A): 2 out of 6 assignments used, quality = 0.91: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.9-5.3 3.2/3591=96, 725=80, 4.0/3589=72, 3.0/3590=64...(12) H ALA 115 + QD1 LEU 96 OK 32 100 38 85 4.3-8.4 2.9/1679=72, 3293/3318=33, 630/3358=13, 3299/4292=7 H GLY 121 - QD1 LEU 396 far 13 87 15 - 4.4-14.7 H ALA 115 - QD1 LEU 396 far 2 100 3 - 5.8-13.7 H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.1-7.4 H VAL 104 - QD1 LEU 396 far 0 87 0 - 8.3-16.1 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.33 A increased from 5.02 A): 1 out of 6 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 3.7-5.5 2.9/3332=95, 768=80, 3294/3318=80, 4.6/148=62...(19) H LEU 62 - QD1 LEU 96 far 15 100 15 - 5.2-8.2 H LEU 93 - QD1 LEU 396 far 2 97 3 - 5.0-14.3 H LEU 62 - QD1 LEU 396 far 0 100 0 - 6.2-11.7 H GLN 64 - QD1 LEU 96 far 0 100 0 - 8.7-11.7 H GLN 64 - QD1 LEU 396 far 0 100 0 - 9.4-14.9 Violated in 1 structures by 0.03 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 4 out of 7 assignments used, quality = 1.00: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.9-5.1 1140=85, 2.9/3331=84, 1141/2.1=60, 4.0/3506=55...(25) H ALA 116 + QD1 LEU 96 OK 39 92 48 90 2.8-6.9 3.6/1679=57, 964/165=42, 965/148=33, 980/1754=17...(8) H GLN 59 + QD1 LEU 396 OK 36 100 43 86 2.5-11.3 840/4140=51, 841/1754=12, 133/165=12, 3352/2.1=11...(18) H GLN 59 + QD1 LEU 96 OK 31 100 43 74 3.9-8.1 841/1754=33, 133/165=19, 3.9/3324=18, 3352/2.1=14...(8) H ALA 116 - QD1 LEU 396 far 16 92 18 - 3.8-11.6 H GLN 101 - QD1 LEU 396 far 0 99 0 - 7.9-14.2 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.50 A increased from 5.01 A): 1 out of 4 assignments used, quality = 0.93: H GLN 105 + QD1 LEU 96 OK 93 98 95 100 3.9-6.0 1220=97, 3.5/3591=96, 3295/3318=75, 4.4/3589=72...(9) H GLU 60 - QD1 LEU 396 poor 19 97 20 - 5.2-13.5 H GLU 60 - QD1 LEU 96 far 0 97 0 - 6.1-8.7 H GLN 105 - QD1 LEU 396 far 0 98 0 - 7.8-17.7 Violated in 6 structures by 0.06 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.55 A increased from 3.83 A): 3 out of 8 assignments used, quality = 0.98: H LEU 96 + HG LEU 96 OK 96 96 100 100 1.6-4.8 4.9=82, 1186/3.0=79, 1187/3.0=74, 1188/2.1=72...(10) QD PHE 92 + HG LEU 96 OK 45 100 45 100 3.2-6.6 153/2.1=74, 148/2.1=72, ~165=58, ~3354=51...(13) HE22 GLN 59 + HG LEU 396 OK 32 98 40 82 1.3-15.9 ~851=35, ~849=21, 3353/2.1=12, 3362/2.9=12...(14) H LEU 96 - HG LEU 396 far 10 96 10 - 4.4-13.8 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 6.6-11.6 QD PHE 92 - HG LEU 396 far 0 100 0 - 6.8-10.4 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 7.3-11.9 H PHE 50 - HG LEU 96 far 0 63 0 - 8.7-15.3 Violated in 1 structures by 0.01 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.50 A increased from 4.98 A): 3 out of 12 assignments used, quality = 0.99: HE21 GLN 101 + HG LEU 96 OK 94 99 95 100 1.7-6.3 1198/3.0=87, 1201/2.1=73, 1202/2.1=59, ~1206=54...(11) H ALA 95 + HG LEU 96 OK 54 95 58 100 3.3-7.0 1113/2.1=68, 4.6/1185=67, 1112/2.1=57, 1111/6.8=47...(10) HE21 GLN 59 + HG LEU 396 OK 43 98 48 93 1.4-15.2 851/2.9=66, 849/2.9=39, 1.7/3360=18, 3355/2.1=16...(11) H ALA 95 - HG LEU 396 far 17 95 18 - 4.5-14.2 HE21 GLN 101 - HG LEU 396 poor 14 99 28 50 2.8-16.4 1202/2.1=19, 1201/2.1=16, ~1209=14, ~1208=6...(6) H GLY 57 - HG LEU 396 far 7 97 8 - 4.5-16.0 HE21 GLN 59 - HG LEU 96 far 2 98 3 - 6.0-10.9 H LEU 122 - HG LEU 96 far 0 87 0 - 6.2-10.4 H GLY 57 - HG LEU 96 far 0 97 0 - 7.0-10.5 H LEU 122 - HG LEU 396 far 0 87 0 - 7.1-18.2 HE21 GLN 64 - HG LEU 396 far 0 71 0 - 7.9-19.4 HE21 GLN 64 - HG LEU 96 far 0 71 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.1-4.0 3.8=100 HE22 GLN 59 + HB3 LEU 396 OK 27 89 35 87 2.0-17.7 1.7/851=47, ~849=26, 2162/4242=19, 3363/1.8=13...(13) QD PHE 92 + HB3 LEU 96 OK 21 95 23 98 3.9-7.5 153/3.1=56, 148/3.1=54, ~165=42, ~3354=38...(12) H LEU 96 - HB3 LEU 396 far 0 100 0 - 5.5-14.5 QD PHE 92 - HB3 LEU 396 far 0 95 0 - 6.1-11.8 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 6.6-13.5 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.1-3.3 3.8=100 HE22 GLN 59 + HB2 LEU 396 OK 24 89 33 82 1.9-17.8 ~851=38, 1.7/849=32, 3362/1.8=13, 3360/2.9=10...(13) QD PHE 92 + HB2 LEU 96 OK 21 95 23 97 3.5-6.9 153/3.1=52, 148/3.1=50, ~165=38, ~3354=35...(11) H LEU 96 - HB2 LEU 396 far 0 100 0 - 5.8-15.8 QD PHE 92 - HB2 LEU 396 far 0 95 0 - 6.6-12.4 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 7.6-12.7 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 3 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 1.5-4.6 1198=93, 1.7/1206=61, 1201/3.1=58, 3523/3509=58...(16) H ALA 95 + HB2 LEU 96 OK 99 100 100 99 3.5-5.3 1111/5.7=58, 445/3.8=56, 1113/3.1=55, 1112/3.1=46...(13) HE21 GLN 59 + HB2 LEU 396 OK 38 100 40 96 1.2-16.9 851/1.8=71, 849=45, 1.7/3363=16, ~3362=13...(16) HE21 GLN 101 - HB2 LEU 396 far 5 100 5 - 5.4-18.2 H GLY 57 - HB2 LEU 396 far 2 100 3 - 4.8-18.0 H ALA 95 - HB2 LEU 396 far 0 100 0 - 5.9-16.4 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 7.0-12.4 H GLY 57 - HB2 LEU 96 far 0 100 0 - 7.6-11.6 H LEU 122 - HB2 LEU 396 far 0 68 0 - 7.9-19.3 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.50 A increased from 5.33 A): 2 out of 6 assignments used, quality = 0.95: H GLN 101 + HB2 LEU 96 OK 93 98 95 100 3.0-6.0 2.9/3509=92, 1140/3.1=76, 1141/3.1=69, ~3331=56...(16) H GLN 59 + HB2 LEU 396 OK 30 90 45 75 1.3-15.4 165/849=27, 3367/2.8=18, 3.9/3337=15, 3358/3.1=12...(13) H ALA 116 - HB2 LEU 396 poor 14 100 20 69 3.4-15.5 ~4140=62, 482/1206=12, 481/1198=6, 2172/3337=2 H GLN 59 - HB2 LEU 96 far 5 90 5 - 5.6-11.2 H ALA 116 - HB2 LEU 96 far 3 100 3 - 6.0-9.8 H GLN 101 - HB2 LEU 396 far 0 98 0 - 8.3-17.5 Violated in 2 structures by 0.03 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-2.9 3.0=100 HE22 GLN 59 - HA LEU 396 poor 18 89 28 75 2.4-16.8 ~851=34, ~849=20, 3362/2.8=12, 3363/2.8=11...(11) H LEU 96 - HA LEU 396 far 7 100 8 - 4.4-13.9 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.0-6.9 QD PHE 92 - HA LEU 396 far 0 95 0 - 6.7-10.3 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.50 A increased from 5.32 A): 2 out of 6 assignments used, quality = 0.72: H GLN 101 + HA LEU 96 OK 64 89 73 100 4.3-6.4 1140/3.7=63, 1141/3.7=57, ~3509=55, ~462=48...(14) H GLN 59 + HA LEU 396 OK 22 73 45 66 3.0-14.0 2164/3341=17, 3365/2.8=15, 5.0/3344=13, 167/3366=8...(12) H ALA 116 - HA LEU 396 far 2 99 3 - 2.8-15.0 H GLN 59 - HA LEU 96 far 0 73 0 - 6.6-10.1 H ALA 116 - HA LEU 96 far 0 99 0 - 7.7-11.5 H GLN 101 - HA LEU 396 far 0 89 0 - 9.1-15.5 Violated in 4 structures by 0.09 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 8 assignments used, quality = 0.00: H ALA 61 + HA LEU 396 far 17 98 18 - 5.5-14.5 H GLY 94 + HA LEU 96 far 15 100 15 - 5.5-7.9 H ALA 61 + HA LEU 96 far 12 98 13 - 5.6-9.3 H ALA 117 + HA LEU 396 far 10 83 13 - 2.3-16.7 H GLY 94 + HA LEU 396 far 2 100 3 - 6.1-16.5 H ARG 123 + HA LEU 96 far 0 73 0 - 7.6-10.4 H ARG 123 + HA LEU 396 far 0 73 0 - 8.7-17.2 H ALA 117 + HA LEU 96 far 0 83 0 - 9.2-12.2 Violated in 4 structures by 0.06 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: H LEU 62 + HA LEU 96 far 2 97 3 - 6.1-10.4 H LEU 93 + HA LEU 96 far 0 71 0 - 6.1-8.5 H ALA 102 + HA LEU 96 far 0 65 0 - 6.6-8.9 H LEU 62 + HA LEU 396 far 0 97 0 - 7.0-14.1 H LEU 93 + HA LEU 396 far 0 71 0 - 8.5-15.2 H GLN 64 + HA LEU 96 far 0 83 0 - 9.4-14.0 Violated in 20 structures by 0.56 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 97 - HB2 PRO 397 far 0 100 0 - 6.2-19.7 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 97 - HB3 PRO 397 far 0 100 0 - 7.2-18.5 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 97 - HB3 PRO 397 far 0 100 0 - 7.0-15.2 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 7.7-11.7 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 8.7-13.8 QD ARG 124 - HB3 PRO 397 far 0 97 0 - 9.0-20.6 QD ARG 103 - HB3 PRO 397 far 0 95 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 10 assignments used, quality = 1.00: HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 99 1.9-3.7 3.1/3327=47, 4.8=43, 3.1/3325=36, 1187/4.8=32...(21) QG2 ILE 100 + HD3 PRO 97 OK 85 100 85 100 2.1-4.8 1614=65, 3.0/2728=59, 3465/3327=46, 2.1/3378=36...(31) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.3-2.7 2728=73, 3.0/1614=46, 2731/1.8=46, 2.1/3478=38...(28) QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 4.2-15.3 QD1 ILE 100 - HD3 PRO 397 far 0 73 0 - 5.1-9.1 QD1 LEU 118 - HD3 PRO 397 far 0 63 0 - 5.7-13.4 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 5.7-10.4 HB3 LEU 96 - HD3 PRO 397 far 0 90 0 - 6.0-12.9 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 6.6-11.2 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 5.16 A increased from 4.35 A): 1 out of 6 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.5-5.2 3481=98, 3386/2.3=89, 2.1/2731=86, ~2728=83...(27) HG12 ILE 100 - HD2 PRO 397 far 0 100 0 - 7.7-12.9 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 8.5-12.3 QB ALA 63 - HD2 PRO 397 far 0 60 0 - 8.7-16.7 HB3 LEU 122 - HD2 PRO 397 far 0 98 0 - 9.7-18.2 QB ALA 63 - HD2 PRO 97 far 0 60 0 - 9.7-13.4 Violated in 2 structures by 0.01 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.0-4.8 4.8=100 QD1 LEU 96 - HD3 PRO 397 far 0 100 0 - 5.8-11.4 Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 6 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 2.1-3.5 2.1/2728=91, 3386/2.3=72, 1.8/3478=63, 1611/1614=62...(26) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 3.1-4.3 4.8=75, 3.1/3327=67, 3.1/3325=53, 1186/4.8=50...(19) HB2 LEU 96 - HD3 PRO 397 far 0 65 0 - 5.4-14.4 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 6.8-10.8 HG12 ILE 100 - HD3 PRO 397 far 0 99 0 - 8.3-13.1 QB ALA 63 - HD3 PRO 397 far 0 78 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 5.02 A increased from 4.23 A): 1 out of 9 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 4.0-5.1 3459=92, 2.1/1614=92, 631/2728=90, 2.9/3478=70...(25) HG2 ARG 123 - HD3 PRO 97 far 15 100 15 - 4.7-9.2 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.0-9.9 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 7.1-17.2 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 7.1-10.0 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 7.6-17.3 HB3 ARG 124 - HD3 PRO 97 far 0 87 0 - 7.7-12.9 HB ILE 100 - HD3 PRO 397 far 0 100 0 - 8.1-13.3 HG3 PRO 112 - HD3 PRO 397 far 0 100 0 - 9.7-19.0 Violated in 2 structures by 0.01 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 18 assignments used, quality = 0.94: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.7-2.7 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 27 63 55 79 3.3-5.7 4062/3325=20, 6.5/1614=19, 2725/2728=18, 4060/3327=18...(11) HB3 PRO 58 - HD3 PRO 97 far 12 97 13 - 3.6-8.7 QB GLN 59 - HD3 PRO 397 far 4 71 5 - 4.3-14.9 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 4.5-11.9 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 5.5-20.3 HB2 GLN 101 - HD3 PRO 397 far 0 63 0 - 5.8-15.6 QB GLU 114 - HD3 PRO 397 far 0 60 0 - 6.0-17.7 HG3 PRO 97 - HD3 PRO 397 far 0 92 0 - 7.2-13.3 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.9-8.2 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 8.1-14.5 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 8.2-12.0 QG PRO 126 - HD3 PRO 97 far 0 89 0 - 8.6-16.4 HG2 PRO 109 - HD3 PRO 397 far 0 81 0 - 8.8-17.9 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.9-11.4 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 9.2-13.9 QB GLN 105 - HD3 PRO 397 far 0 97 0 - 9.4-19.2 HB2 PRO 112 - HD3 PRO 397 far 0 95 0 - 9.6-17.4 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 12 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 + HD3 PRO 97 OK 32 87 45 81 3.5-6.2 243/241=51, 2190/228=37, 7.8/3382=13, 2188/1.8=9...(10) HG2 PRO 58 - HD3 PRO 397 poor 16 81 20 - 2.6-13.3 HB VAL 119 - HD3 PRO 97 poor 7 96 30 23 3.6-6.7 2726/2728=17, 231/228=4, 3344/3.8=3 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 4.9-12.6 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 5.5-9.3 HG3 GLU 114 - HD3 PRO 397 far 0 96 0 - 5.8-18.7 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 6.7-12.3 QB GLN 107 - HD3 PRO 397 far 0 89 0 - 7.4-16.3 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 7.7-13.8 HG2 PRO 97 - HD3 PRO 397 far 0 100 0 - 8.3-13.8 QB GLN 107 - HD3 PRO 97 far 0 89 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 HB2 PRO 97 - HD3 PRO 397 far 0 99 0 - 7.5-15.8 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.32 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.86: QB TYR 52 + HD3 PRO 97 OK 86 89 98 100 3.3-5.4 2.1/241=95, 3.9/228=71, ~3426=67, 3343/3.8=67...(15) QB TYR 52 - HD3 PRO 397 far 0 89 0 - 6.8-10.9 Violated in 2 structures by 0.00 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.0-2.4 3.8=100 HA GLU 114 - HD3 PRO 397 far 2 60 3 - 4.3-19.1 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 6.6-12.7 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 97 - HD2 PRO 397 far 2 100 3 - 4.1-16.6 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 3 out of 10 assignments used, quality = 1.00: QG2 ILE 100 + HG2 PRO 97 OK 100 100 100 100 1.3-3.5 1614/2.3=51, 3.2/3386=41, 3.0/2726=35, 3465/3411=29...(31) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.2-3.6 2.1/3386=50, 2728/2.3=50, 2726=46, 2731/2.3=40...(28) HB3 LEU 96 + HG2 PRO 97 OK 31 90 35 97 3.8-5.8 3.0/3408=37, 3.1/3411=30, ~3327=24, ~3414=23...(20) QD2 LEU 118 - HG2 PRO 397 far 2 97 3 - 3.5-16.6 QD1 ILE 100 - HG2 PRO 397 far 0 73 0 - 5.4-10.0 QD1 LEU 118 - HG2 PRO 397 far 0 63 0 - 5.6-14.6 QG2 ILE 100 - HG2 PRO 397 far 0 100 0 - 6.5-11.5 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 7.1-10.7 HB3 LEU 96 - HG2 PRO 397 far 0 90 0 - 7.5-14.2 QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.26 A increased from 4.00 A): 1 out of 5 assignments used, quality = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.7-4.0 2.1/2726=57, ~2728=54, 3481/2.3=51, ~2731=45...(27) HB2 LEU 96 - HG2 PRO 97 far 2 65 3 - 4.7-6.1 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 6.4-10.3 HB2 LEU 96 - HG2 PRO 397 far 0 65 0 - 6.5-15.8 HG12 ILE 100 - HG2 PRO 397 far 0 99 0 - 8.7-14.1 Violated in 1 structures by 0.01 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 13 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HG2 PRO 397 far 0 97 0 - 4.5-21.4 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 5.4-10.5 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.4-7.3 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 6.4-16.3 QB GLU 114 - HG2 PRO 397 far 0 76 0 - 6.4-19.1 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 6.6-14.9 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 6.8-13.5 HG3 PRO 97 - HG2 PRO 397 far 0 98 0 - 7.1-14.3 HG2 PRO 109 - HG2 PRO 397 far 0 92 0 - 8.5-19.4 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.1-11.3 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 9.4-13.6 QB GLN 105 - HG2 PRO 397 far 0 100 0 - 9.6-20.1 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 0 100 0 - 7.5-16.9 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 5.0-9.3 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 7.5-12.0 HD3 PRO 97 - HG2 PRO 397 far 0 100 0 - 8.3-13.8 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 12 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 97 lone 5 87 33 18 2.6-6.9 3380/3.0=9, 2188/3.0=5, 1119/2.3=3, 3876/3396=1 QG GLU 54 - HB2 PRO 397 far 2 87 3 - 3.9-15.4 HG3 GLU 114 - HB2 PRO 397 far 0 96 0 - 4.1-22.3 QB GLN 107 - HB2 PRO 397 far 0 89 0 - 4.4-18.6 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 4.8-13.8 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 5.6-16.9 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 6.3-8.9 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 7.4-15.5 HG2 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.5-16.9 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 8.4-17.7 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 1 out of 12 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 5 98 5 - 2.7-4.0 QB GLU 54 - HB2 PRO 397 far 4 85 5 - 2.4-15.5 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 4.2-8.0 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.6-8.2 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.6-5.4 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 6.3-15.4 HB2 GLN 101 - HB2 PRO 397 far 0 83 0 - 7.0-18.7 HB3 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.2-18.5 HG3 GLN 101 - HB2 PRO 397 far 0 90 0 - 7.8-19.8 QB GLU 99 - HB2 PRO 397 far 0 98 0 - 8.5-17.4 HB2 GLU 113 - HB2 PRO 397 far 0 83 0 - 9.8-24.4 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 11 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.7-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.2-5.4 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 4.3-23.5 QB GLU 114 - HB2 PRO 397 far 0 76 0 - 5.5-21.0 HG3 PRO 97 - HB2 PRO 397 far 0 98 0 - 5.9-16.4 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 6.1-15.9 HG2 PRO 109 - HB2 PRO 397 far 0 92 0 - 7.2-20.4 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.4-12.5 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 7.5-15.3 QB GLN 59 - HB2 PRO 397 far 0 85 0 - 7.8-18.1 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 7 assignments used, quality = 0.00: HG2 ARG 123 + HB2 PRO 97 far 0 71 0 - 4.9-11.4 HG2 ARG 123 + HB2 PRO 397 far 0 71 0 - 5.4-19.3 HB ILE 100 + HB2 PRO 97 far 0 87 0 - 5.5-6.6 HB3 GLU 53 + HB2 PRO 97 far 0 99 0 - 6.3-12.3 HB ILE 100 + HB2 PRO 397 far 0 87 0 - 6.6-15.9 HB3 ARG 124 + HB2 PRO 97 far 0 100 0 - 6.8-12.0 HB3 GLU 53 + HB2 PRO 397 far 0 99 0 - 7.3-20.1 Violated in 20 structures by 1.37 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.6-8.8 QB ALA 95 + HB2 PRO 397 far 0 93 0 - 7.9-14.0 Violated in 20 structures by 3.38 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.97: HG13 ILE 100 + HB2 PRO 97 OK 97 100 98 100 2.7-5.1 3478/3.0=62, ~3386=60, 2.1/2727=57, 233/3416=56...(25) HG13 ILE 100 - HB2 PRO 397 far 0 100 0 - 7.6-16.2 Violated in 2 structures by 0.03 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.43 A increased from 4.17 A): 2 out of 10 assignments used, quality = 0.95: QG2 ILE 100 + HB2 PRO 97 OK 89 89 100 100 3.0-4.7 1614/3.0=60, 3.2/3395=56, 2.1/3458=49, 4.0/3416=45...(30) QD1 ILE 100 + HB2 PRO 97 OK 60 100 60 100 2.1-5.6 2728/3.0=81, 2.1/3395=67, 2731/3.0=67, 2726/2.3=59...(26) QD1 ILE 100 - HB2 PRO 397 far 2 100 3 - 4.6-11.6 QG2 ILE 100 - HB2 PRO 397 far 0 89 0 - 5.0-12.9 QD2 LEU 122 - HB2 PRO 397 far 0 92 0 - 6.0-16.8 QQG VAL 104 - HB2 PRO 397 far 0 97 0 - 6.3-13.0 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.4-7.7 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 6.4-10.7 QD1 LEU 122 - HB2 PRO 397 far 0 93 0 - 6.6-15.8 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 6.9-10.5 HD3 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.5-15.8 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 7.7-12.7 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 9.0-20.5 QD ARG 103 - HB2 PRO 397 far 0 95 0 - 9.9-18.6 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 12 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 83 90 100 92 1.6-2.8 3.8=82, 3399/1.8=32, ~3403=14, 3445/6.5=13 HA GLU 54 - HB2 PRO 397 far 2 96 3 - 2.8-16.8 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 4.8-8.7 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 5.6-18.7 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 5.7-17.5 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 6.0-20.8 HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 6.7-16.3 HD2 PRO 97 - HB2 PRO 397 far 0 100 0 - 6.8-16.1 HA VAL 104 - HB2 PRO 397 far 0 78 0 - 7.9-18.6 HA GLU 113 - HB2 PRO 397 far 0 81 0 - 8.1-22.1 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 86 90 100 96 2.5-3.1 3.8=90, 3398/1.8=35, ~3403=15, 3445/6.5=14...(6) HA GLU 54 - HB3 PRO 397 far 10 96 10 - 1.5-15.8 HA GLU 54 - HB3 PRO 97 far 10 96 10 - 4.0-7.8 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 5.1-20.4 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 5.3-16.8 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 6.1-20.1 HD2 PRO 97 - HB3 PRO 397 far 0 100 0 - 6.3-15.6 HA VAL 104 - HB3 PRO 397 far 0 78 0 - 7.1-18.2 HA GLU 113 - HB3 PRO 397 far 0 81 0 - 7.2-21.3 HD2 PRO 126 - HB3 PRO 97 far 0 100 0 - 8.0-17.6 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 8.7-12.7 HA2 GLY 110 - HB3 PRO 397 far 0 100 0 - 9.1-25.1 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 97 - HB3 PRO 397 far 0 100 0 - 5.1-19.1 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 97 - HG3 PRO 98 far 0 99 0 - 4.2-5.4 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 4.3-23.5 HB2 PRO 97 - HG3 PRO 397 far 0 100 0 - 5.9-16.4 HB2 PRO 97 - HG2 PRO 409 far 0 99 0 - 7.2-20.4 Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 14 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 5.5-20.3 QD ARG 103 - HG3 PRO 398 far 0 97 0 - 5.8-22.2 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 6.3-10.8 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 6.3-24.3 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 6.5-12.2 HD3 PRO 97 - HG3 PRO 397 far 0 100 0 - 7.2-13.3 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 7.6-12.6 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 7.7-12.5 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.9-8.2 QD ARG 124 - HG3 PRO 98 far 0 85 0 - 8.8-16.2 HD3 PRO 97 - HG2 PRO 409 far 0 99 0 - 8.8-17.9 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.2-13.9 QD ARG 103 - HG3 PRO 397 far 0 99 0 - 9.9-17.3 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 5 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 90 98 100 92 4.4-4.7 4.6=79, 1190/5.0=30, ~3398=22, ~3399=22 HA PRO 97 - HG3 PRO 397 far 5 100 5 - 3.8-17.1 HA PRO 97 - HG3 PRO 398 far 0 98 0 - 6.2-24.2 HA PRO 97 - HG2 PRO 409 far 0 99 0 - 6.7-19.3 Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 2 out of 37 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.7-2.7 2.3=100 HA GLU 54 - HG3 PRO 97 poor 11 96 38 30 2.5-6.2 2184/3432=15, ~3380=4, ~712=4, ~711=4...(7) HA GLU 54 - HG3 PRO 397 far 5 96 5 - 3.7-14.1 HA GLU 54 - HG3 PRO 398 far 2 93 3 - 3.9-21.0 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 4.1-5.2 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 4.2-7.7 HD3 PRO 98 - HG3 PRO 397 far 0 90 0 - 4.3-18.3 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 4.3-14.9 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.5-6.2 HA GLU 113 - HG2 PRO 409 far 0 79 0 - 4.7-17.9 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 4.8-21.6 HA VAL 104 - HG3 PRO 398 far 0 75 0 - 5.4-22.6 HD3 PRO 98 - HG3 PRO 398 far 0 87 0 - 5.5-25.4 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 5.7-20.6 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.1-9.1 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 6.4-18.8 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 6.7-11.0 HD3 PRO 98 - HG2 PRO 409 far 0 89 0 - 7.0-20.6 HD2 PRO 97 - HG3 PRO 397 far 0 100 0 - 7.0-13.6 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 7.1-16.3 HD2 PRO 97 - HG2 PRO 409 far 0 99 0 - 7.1-19.2 HD3 PRO 58 - HG3 PRO 398 far 0 98 0 - 7.2-21.9 HA VAL 104 - HG3 PRO 397 far 0 78 0 - 7.4-17.7 HA GLU 113 - HG3 PRO 397 far 0 81 0 - 7.5-19.8 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.7-10.0 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-8.0 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 8.8-25.4 HD2 PRO 126 - HG3 PRO 98 far 0 98 0 - 8.9-19.7 HD3 PRO 58 - HG2 PRO 109 far 0 99 0 - 8.9-16.2 HD3 PRO 112 - HG2 PRO 409 far 0 93 0 - 9.0-20.8 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 9.0-13.4 HD3 PRO 58 - HG2 PRO 409 far 0 99 0 - 9.6-19.5 HA2 GLY 110 - HG3 PRO 398 far 0 99 0 - 9.7-26.5 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 9.8-23.9 HA2 GLY 110 - HG2 PRO 409 far 0 99 0 - 10.0-26.7 QA GLY 128 - HG3 PRO 397 far 0 85 0 - 10.0-25.1 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.83 A increased from 3.22 A): 4 out of 28 assignments used, quality = 1.00: QG2 ILE 100 + HG3 PRO 97 OK 100 100 100 100 2.2-4.4 1614/2.3=59, 3385/1.8=40, 1616/2.3=35, ~2728=33...(31) QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 100 2.1-4.0 2728/2.3=56, 2731/2.3=45, ~3386=41, 2726/1.8=40...(26) QD2 LEU 118 + HG2 PRO 109 OK 59 95 63 99 1.8-5.3 3689/2.3=54, 3939/2.3=48, 3685/2.3=45, ~3940=42...(19) QD1 LEU 118 + HG2 PRO 109 OK 50 61 83 99 1.7-4.4 3940/2.3=44, ~3939=33, 3689/2.3=32, 3681/1.8=31...(20) QG2 ILE 100 - HG3 PRO 398 poor 6 98 25 26 1.6-16.5 3449/3.8=26 QD1 LEU 118 - HG3 PRO 398 far 4 60 8 - 3.5-19.9 QD1 ILE 100 - HG3 PRO 398 far 3 70 5 - 3.6-15.3 QD2 LEU 118 - HG3 PRO 397 far 2 97 3 - 2.4-16.6 QD2 LEU 118 - HG2 PRO 409 far 2 95 3 - 4.0-18.9 QD1 LEU 118 - HG3 PRO 397 far 2 63 3 - 4.2-14.8 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.6-6.4 QD2 LEU 118 - HG3 PRO 398 far 0 94 0 - 5.0-21.9 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 5.3-9.2 QD1 ILE 100 - HG3 PRO 397 far 0 73 0 - 5.7-9.4 QD1 LEU 118 - HG2 PRO 409 far 0 61 0 - 6.1-18.9 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 6.7-8.6 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 6.8-11.9 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 6.8-11.1 QG2 ILE 100 - HG3 PRO 397 far 0 100 0 - 6.9-10.8 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 7.0-20.4 HB3 LEU 96 - HG3 PRO 397 far 0 90 0 - 7.1-13.7 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 7.8-11.8 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 7.9-10.5 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.0-9.9 QD1 ILE 100 - HG2 PRO 409 far 0 71 0 - 8.9-14.5 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 9.0-12.5 QG1 VAL 88 - HG2 PRO 409 far 0 99 0 - 9.4-14.7 QG2 ILE 100 - HG2 PRO 409 far 0 99 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 15 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 3.0-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 3.9-4.9 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 4.1-7.7 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 4.3-15.3 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 4.9-15.6 HD3 PRO 98 - HG2 PRO 397 far 0 76 0 - 5.6-18.7 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 6.3-11.7 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 6.6-15.1 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 6.8-17.5 HA3 GLY 94 - HG2 PRO 397 far 0 73 0 - 7.4-19.3 HA GLU 113 - HG2 PRO 397 far 0 93 0 - 7.5-20.1 HD2 PRO 97 - HG2 PRO 397 far 0 99 0 - 7.6-14.1 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.7-11.4 HA VAL 104 - HG2 PRO 397 far 0 92 0 - 8.8-17.5 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 4.66 A increased from 3.73 A): 1 out of 5 assignments used, quality = 0.94: HA LEU 96 + HG2 PRO 97 OK 94 100 100 94 4.2-4.5 3344=67, 3.7/3411=50, 3345/2.3=22, ~3374=18...(8) HD2 PRO 58 - HG2 PRO 97 poor 14 68 20 - 4.6-10.0 HD2 PRO 58 - HG2 PRO 397 far 9 68 13 - 4.2-14.1 HA GLU 114 - HG2 PRO 397 far 2 78 3 - 4.9-20.6 HA LEU 96 - HG2 PRO 397 far 0 100 0 - 8.0-14.2 Violated in 0 structures by 0.00 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 97 - HG2 PRO 397 far 0 100 0 - 5.5-17.6 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.41 A increased from 5.09 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 3.2-5.4 3327/2.3=97, 3413/2.3=96, 3411/1.8=87, ~3325=64...(17) QD2 LEU 96 - HG3 PRO 98 far 17 97 18 - 5.4-9.7 QD2 LEU 96 - HG3 PRO 397 far 2 99 3 - 5.3-9.6 QD2 LEU 96 - HG2 PRO 109 far 2 98 3 - 5.8-10.1 QD2 LEU 96 - HG3 PRO 398 far 0 97 0 - 6.4-15.3 QD2 LEU 96 - HG2 PRO 409 far 0 98 0 - 9.7-13.9 Violated in 2 structures by 0.01 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.16 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 2.0-5.1 3327/2.3=94, 3413/2.3=92, 1748=79, 3410/1.8=75...(18) QD2 LEU 96 - HG2 PRO 397 far 0 99 0 - 6.1-10.4 Violated in 1 structures by 0.01 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 3 out of 15 assignments used, quality = 0.98: QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.6-3.8 2731=78, 2728/1.8=73, 2726/2.3=41, 3472/3413=39...(26) HB3 LEU 96 + HD2 PRO 97 OK 58 73 80 99 3.2-4.6 3.1/3413=47, 4.8=46, 1187/4.8=32, ~3327=31...(23) QG2 ILE 100 + HD2 PRO 97 OK 47 100 48 100 3.0-5.7 1614/1.8=60, 3.0/2731=49, 3465/3413=45, ~2728=36...(31) QD2 LEU 118 - HD2 PRO 397 far 2 85 3 - 3.1-16.0 QD1 ILE 100 - HD2 PRO 397 far 0 90 0 - 4.9-9.1 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.6-7.8 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 5.8-11.3 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 6.1-11.4 HB3 LEU 96 - HD2 PRO 397 far 0 73 0 - 6.2-12.7 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 6.5-10.0 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 6.5-11.1 QD2 LEU 122 - HD2 PRO 397 far 0 63 0 - 6.9-15.6 QD1 LEU 122 - HD2 PRO 397 far 0 65 0 - 7.4-13.9 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 9.3-12.7 QG1 VAL 88 - HD2 PRO 397 far 0 97 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.1-4.1 3327/1.8=80, 4.8=63, 3472/2731=55, 3411/2.3=48...(22) QD2 LEU 96 - HD2 PRO 397 far 0 99 0 - 5.5-8.8 Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.3-3.2 3327=100, 3413/1.8=71, 3472/2728=65, 2.1/3325=57...(24) QD2 LEU 96 - HD3 PRO 397 far 0 100 0 - 5.4-9.2 Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 4.4-5.6 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 2 96 3 - 5.3-10.9 Violated in 5 structures by 0.01 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.0-3.5 246=75, 3418/2.3=73, 3419/2.3=69, 233/3395=63...(19) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.1-8.2 H ILE 100 - HB2 PRO 397 far 0 98 0 - 8.9-17.8 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 - 7.4-12.9 Violated in 20 structures by 4.70 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.96 A increased from 4.41 A): 1 out of 9 assignments used, quality = 1.00: H ILE 100 + HG3 PRO 97 OK 100 100 100 100 3.6-4.6 246/2.3=87, 3419/1.8=74, 240/2.3=36, 3435/5.6=31...(16) H ILE 100 - HG3 PRO 398 far 7 98 8 - 4.7-22.2 H ILE 100 - HG3 PRO 98 far 0 98 0 - 5.8-6.8 H ILE 100 - HG3 PRO 397 far 0 100 0 - 7.5-15.2 H ARG 103 - HG2 PRO 109 far 0 97 0 - 7.8-11.3 H ARG 103 - HG3 PRO 398 far 0 96 0 - 7.8-24.5 H ARG 103 - HG3 PRO 98 far 0 96 0 - 8.1-9.6 H ARG 103 - HG3 PRO 97 far 0 99 0 - 8.2-9.3 H ARG 103 - HG3 PRO 397 far 0 99 0 - 9.6-17.5 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 4 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 1.9-3.0 246/2.3=86, 3418/1.8=84, 3492/3386=73, 3488/2726=50...(17) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.4-7.5 H ILE 100 - HG2 PRO 397 far 0 98 0 - 8.7-15.9 H ARG 103 - HG2 PRO 397 far 0 93 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 1.2-4.1 2.2/241=94, 228=91, 3423/1.8=89, 3485/2728=80...(18) QE TYR 52 - HD3 PRO 397 far 17 96 18 - 4.0-9.7 Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + HD3 PRO 97 OK 90 92 98 100 2.8-4.2 241=91, 2.2/228=81, 3426/1.8=78, 3432/2.3=67...(17) QD TYR 52 - HD3 PRO 397 far 2 92 3 - 5.1-10.3 Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 10 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.7-4.8 4.8=100 HE22 GLN 59 - HD3 PRO 397 poor 13 100 25 53 3.6-16.7 ~3428=14, 3353/4.7=9, 3362/4.5=8, 3366/3.8=8...(9) H LEU 96 - HD3 PRO 397 far 8 81 10 - 5.0-14.5 HZ PHE 92 - HD3 PRO 97 far 2 78 3 - 5.5-8.6 HZ PHE 92 - HD3 PRO 397 far 0 78 0 - 6.1-11.9 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 6.4-8.3 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 7.2-12.8 QD PHE 92 - HD3 PRO 397 far 0 100 0 - 7.7-11.8 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 9.5-12.4 HE22 GLN 107 - HD3 PRO 397 far 0 93 0 - 9.7-17.7 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 1.5-3.5 228/1.8=79, 2.2/3426=75, ~241=63, 240/3413=57...(22) QE TYR 52 - HD2 PRO 397 poor 17 87 20 - 3.9-9.4 Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.79: QD TYR 52 + HD2 PRO 97 OK 79 81 98 100 1.8-3.3 3421/1.8=79, 2.2/3423=74, 3432/2.3=68, ~228=62...(20) QD TYR 52 - HD2 PRO 397 far 4 81 5 - 4.5-10.6 Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 7 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.3-5.0 4.8=100 H LEU 96 - HD2 PRO 397 far 15 99 15 - 4.0-14.2 HE22 GLN 59 - HD2 PRO 397 far 14 95 15 - 4.0-17.3 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 6.4-12.0 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 6.6-8.7 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 8.1-13.2 HE22 GLN 107 - HD2 PRO 397 far 0 65 0 - 8.7-18.7 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 2 out of 12 assignments used, quality = 0.69: HE21 GLN 101 + HD2 PRO 97 OK 60 99 63 97 4.7-6.6 1198/4.8=57, 1201/4.8=42, 1202/3413=37, 476/6.4=34...(10) HE21 GLN 59 + HD2 PRO 397 OK 23 97 30 80 4.3-16.1 851/4.5=45, 849/4.5=27, 847/2061=26, 3355/4.7=9...(8) H GLY 57 - HD2 PRO 97 poor 19 96 33 61 4.4-8.7 400/3423=47, 4.1/1764=8, 823/2085=6, 159/711=5...(6) HE21 GLN 101 - HD2 PRO 397 far 12 99 13 - 3.6-16.6 H GLY 57 - HD2 PRO 397 lone 1 96 35 3 2.4-15.6 3350/4.7=1, 4163/6.1=1 H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.2-7.6 H LEU 122 - HD2 PRO 397 far 0 89 0 - 6.4-18.0 H ALA 95 - HD2 PRO 397 far 0 93 0 - 6.4-15.2 H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.1-11.7 HE21 GLN 64 - HD2 PRO 397 far 0 73 0 - 8.6-19.0 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 8.6-12.3 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 8.8-14.3 Violated in 8 structures by 0.25 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + HG2 PRO 97 OK 97 99 98 100 2.8-5.0 228/2.3=88, ~241=62, ~3432=57, 240/3411=56...(17) QE TYR 52 - HG2 PRO 397 far 5 99 5 - 5.1-11.0 Violated in 0 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 10 assignments used, quality = 0.00: HE22 GLN 59 + HG2 PRO 397 far 0 99 0 - 5.6-18.1 H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.4-6.8 H LEU 96 + HG2 PRO 397 far 0 92 0 - 6.5-16.1 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 7.0-10.6 HZ PHE 92 + HG2 PRO 397 far 0 63 0 - 7.7-13.8 HE22 GLN 107 + HG2 PRO 397 far 0 83 0 - 8.2-18.4 HE22 GLN 59 + HG2 PRO 97 far 0 99 0 - 8.3-14.5 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 8.6-10.2 QD PHE 92 + HG2 PRO 397 far 0 100 0 - 8.9-13.5 HE22 GLN 107 + HG2 PRO 97 far 0 83 0 - 9.9-12.1 Violated in 20 structures by 1.14 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.83: QD TYR 52 + HG3 PRO 97 OK 83 85 98 100 3.3-5.1 3421/2.3=80, 3426/2.3=80, ~228=61, ~3429=57...(17) QD TYR 52 - HG3 PRO 397 far 0 85 0 - 6.1-11.4 QD TYR 52 - HG3 PRO 398 far 0 81 0 - 6.2-17.4 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 8.5-10.5 QD TYR 52 - HG2 PRO 109 far 0 83 0 - 8.9-13.0 Violated in 1 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 5.50 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.86: HA GLN 101 + HA PRO 98 OK 86 89 98 100 4.4-5.9 2.9/3438=92, 3.6/3437=75, 5.0/3448=58, 475/476=49...(16) HA GLN 101 - HA PRO 398 far 0 89 0 - 7.5-21.8 Violated in 13 structures by 0.12 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 HA PRO 97 - HA PRO 398 far 0 99 0 - 7.7-22.6 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 4 assignments used, quality = 0.97: H ILE 100 + HA PRO 98 OK 96 99 98 100 3.4-4.9 454/3438=79, 224/3.6=75, 3453/5.4=48, 246/5.0=48...(25) H ARG 103 + HA PRO 98 OK 34 95 38 95 4.6-6.0 1794/3448=63, 458/3437=57, 244/3433=43, 8.0/3438=22...(8) H ILE 100 - HA PRO 398 far 2 99 3 - 5.2-21.2 H ARG 103 - HA PRO 398 far 0 95 0 - 8.2-23.7 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 5.50 A increased from 4.94 A): 1 out of 6 assignments used, quality = 0.99: HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 4.3-5.6 476=99, 1.7/478=82, 481/3438=48, 475/3433=47...(16) H LEU 122 - HA PRO 398 poor 8 90 28 32 3.0-23.6 1675/3449=31 HE21 GLN 59 - HA PRO 398 far 0 97 0 - 7.3-22.2 H GLY 57 - HA PRO 398 far 0 95 0 - 7.9-22.5 H ALA 95 - HA PRO 98 far 0 92 0 - 9.2-10.6 HE21 GLN 101 - HA PRO 398 far 0 99 0 - 9.6-23.1 Violated in 2 structures by 0.01 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.93: H ALA 102 + HA PRO 98 OK 93 93 100 100 2.0-3.4 467/3438=69, 2.9/3448=65, 3.6/3433=48, 2033/5.4=38...(15) H GLY 106 - HA PRO 98 far 0 60 0 - 8.4-10.4 H ALA 102 - HA PRO 398 far 0 93 0 - 9.4-24.3 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 5 assignments used, quality = 0.97: H GLN 101 + HA PRO 98 OK 97 100 98 100 2.7-4.3 469=75, 467/3437=42, 453/3.6=42, 2.9/3433=36...(20) H GLY 127 - HA PRO 98 far 0 98 0 - 6.0-19.2 H ALA 116 - HA PRO 398 far 0 99 0 - 6.5-21.5 H GLN 101 - HA PRO 398 far 0 100 0 - 7.0-21.7 H GLN 59 - HA PRO 398 far 0 98 0 - 8.0-20.7 Violated in 2 structures by 0.02 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.0-3.6 3.6=100 H GLU 99 - HA PRO 398 far 0 78 0 - 6.6-23.1 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 2.7-4.5 3.9=100 H GLU 99 - HB2 PRO 398 far 5 95 5 - 5.0-24.7 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 2.9-4.4 3.9=100 H GLU 99 - HB3 PRO 398 far 0 95 0 - 6.5-24.4 H GLU 99 - HB VAL 104 far 0 65 0 - 8.0-10.5 H GLU 99 - HB VAL 404 far 0 65 0 - 8.8-19.5 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 2 out of 7 assignments used, quality = 0.97: H ILE 100 + HB3 PRO 98 OK 91 99 93 100 5.1-6.4 224/3.9=84, 3435/2.3=66, 3453/5.6=60, 6.5=60...(20) H ARG 103 + HB VAL 104 OK 65 65 100 100 4.5-6.0 486/4.0=91, 3572/3.0=70, 495/4.4=67, 3583/1.9=57...(16) H ILE 100 - HB3 PRO 398 far 7 99 8 - 4.7-22.4 H ARG 103 - HB3 PRO 98 far 0 95 0 - 6.2-7.5 H ILE 100 - HB VAL 104 far 0 71 0 - 6.3-8.7 H ARG 103 - HB3 PRO 398 far 0 95 0 - 6.9-25.1 H ILE 100 - HB VAL 404 far 0 71 0 - 9.9-18.5 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 6 assignments used, quality = 0.00: HE22 GLN 107 + HB2 PRO 398 far 7 97 8 - 4.9-23.8 H LEU 96 + HB2 PRO 98 far 0 73 0 - 7.6-9.9 HZ PHE 92 + HB2 PRO 398 far 0 85 0 - 8.4-19.6 H LEU 96 + HB2 PRO 398 far 0 73 0 - 9.5-22.4 HE22 GLN 59 + HB2 PRO 398 far 0 100 0 - 9.6-24.6 QD PHE 92 + HB2 PRO 398 far 0 99 0 - 10.0-17.9 Violated in 19 structures by 2.84 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 3.8-4.0 5.6=88, 1190/2.5=85, 3445/1.8=78, 1192/8.2=26...(7) H GLU 99 - HD2 PRO 398 far 0 95 0 - 6.0-22.8 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 2.6-3.0 5.6=95, 1190/2.5=87, 3444/1.8=85, 1192/8.2=28...(9) H GLU 99 - HD2 PRO 126 far 2 86 3 - 5.9-15.5 H GLU 99 - HD3 PRO 398 far 0 95 0 - 7.5-21.7 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 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.3-2.5 2.5=100 HA PRO 97 - HD2 PRO 398 far 0 100 0 - 5.7-22.4 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.2-2.7 2.5=100 HA PRO 97 - HD3 PRO 398 far 0 100 0 - 7.3-21.5 HA PRO 97 - HD2 PRO 126 far 0 94 0 - 9.4-18.6 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 102 + HA PRO 98 OK 99 100 100 99 1.8-4.3 2.9/3437=68, 1793/3438=53, 5.0/3433=39, 1796/2.3=34...(12) HB3 LEU 118 - HA PRO 398 far 7 73 10 - 3.0-22.7 QB ALA 55 - HA PRO 398 far 0 98 0 - 8.5-21.6 QB ALA 102 - HA PRO 398 far 0 100 0 - 9.4-22.1 Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 118 - HA PRO 398 far 10 99 10 - 4.6-19.8 QD1 LEU 118 - HA PRO 398 far 10 98 10 - 4.3-18.3 QG2 ILE 100 - HA PRO 398 lone 3 76 35 10 2.3-16.1 1675/476=5, 1208/478=2, 1675/3436=1, 3405/3.8=1 HB3 LEU 96 - HA PRO 98 far 0 100 0 - 5.4-7.4 QG2 ILE 100 - HA PRO 98 far 0 76 0 - 5.6-6.8 HB3 LEU 96 - HA PRO 398 far 0 100 0 - 6.7-19.3 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 7.8-10.1 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 8.6-10.9 QD1 LEU 93 - HA PRO 398 far 0 96 0 - 9.2-21.1 Violated in 6 structures by 0.26 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 8 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.6-2.2 243=88, 3453/2.1=76, 3.6/416=66, 1674/1613=51...(20) H ARG 103 - QG GLU 99 far 0 87 0 - 5.3-6.5 H ILE 100 - QG GLU 399 far 0 95 0 - 7.7-14.5 H ARG 103 - QG GLU 399 far 0 87 0 - 8.3-17.1 QE PHE 47 - HG3 GLU 360 far 0 89 0 - 8.6-18.4 H ILE 100 - HG3 GLU 360 far 0 81 0 - 9.5-21.0 QE PHE 47 - HG3 GLU 60 far 0 89 0 - 9.9-14.0 H GLU 67 - HG3 GLU 60 far 0 81 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.8-2.6 4.3=100 H GLU 99 - QG GLU 399 far 0 99 0 - 5.9-16.2 H GLU 99 - HG3 GLU 360 far 0 89 0 - 10.0-22.5 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.3-2.9 3.2=100 H GLU 99 - QB GLU 399 far 0 100 0 - 7.3-18.0 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 9 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.1-3.6 4.0=85, 243/2.1=76, 224/3.2=57, 1674/1612=27...(21) H ARG 103 - QB GLU 99 far 0 99 0 - 5.5-6.7 H GLU 67 - HB2 GLU 113 far 0 38 0 - 7.3-16.2 H GLU 67 - HB2 GLU 413 far 0 38 0 - 9.0-17.3 H ARG 103 - QB GLU 399 far 0 99 0 - 9.2-18.7 H ILE 100 - QB GLU 399 far 0 100 0 - 9.3-16.4 QE PHE 47 - HB2 GLU 413 far 0 58 0 - 9.6-17.8 H ILE 100 - HB2 GLU 413 far 0 58 0 - 9.8-23.1 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 9.9-13.9 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 20 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.2-4.1 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 3.3-11.0 QG PRO 126 - QG GLU 99 far 0 83 0 - 4.0-11.9 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 4.7-7.9 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.9-5.7 HB2 GLN 101 - QG GLU 399 far 0 98 0 - 4.9-16.0 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 5.0-12.3 HG3 GLN 101 - QG GLU 399 far 0 100 0 - 6.4-17.4 HB3 PRO 97 - HG3 GLU 360 far 0 81 0 - 6.7-19.6 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 6.9-9.1 QB GLU 99 - QG GLU 399 far 0 100 0 - 7.1-13.8 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 7.3-15.2 HG3 GLN 101 - HG3 GLU 360 far 0 89 0 - 7.7-22.3 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 7.7-13.5 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 7.7-10.9 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 8.2-13.8 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 8.5-15.9 HB2 GLN 101 - HG3 GLU 60 far 0 86 0 - 9.5-16.4 HB2 GLN 101 - HG3 GLU 360 far 0 86 0 - 9.9-20.7 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 1 out of 10 assignments used, quality = 0.53: HB2 ARG 103 + HA ILE 100 OK 53 60 98 91 2.5-4.0 2.9/3548=49, 2.9/3549=43, 4.7/737=31, 4.0/3496=24...(9) QB ARG 123 - HA ILE 100 far 12 99 13 - 3.9-7.1 HB3 PRO 98 - HA ILE 400 far 2 78 3 - 3.2-21.8 HB VAL 104 - HA ILE 100 far 0 100 0 - 4.7-7.4 HB3 GLN 101 - HA ILE 400 far 0 90 0 - 5.3-19.8 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.4-6.5 QB ARG 123 - HA ILE 400 far 0 99 0 - 6.3-16.9 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 6.9-13.5 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.1-8.6 HB3 PRO 126 - HA ILE 400 far 0 92 0 - 9.3-23.6 Violated in 1 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 12 assignments used, quality = 0.00: HB2 GLN 101 + HB ILE 400 far 5 90 5 - 3.5-16.2 HG3 GLN 101 + HB ILE 400 far 2 96 3 - 4.3-18.2 QB GLU 54 + HB ILE 100 far 0 76 0 - 5.0-8.6 HG3 GLN 101 + HB ILE 100 far 0 96 0 - 5.1-7.6 QB GLU 99 + HB ILE 100 far 0 100 0 - 5.2-5.9 HB2 GLN 101 + HB ILE 100 far 0 90 0 - 5.3-6.0 HB3 PRO 97 + HB ILE 400 far 0 99 0 - 5.7-15.5 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 6.1-10.4 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 6.7-7.5 QB GLU 99 + HB ILE 400 far 0 100 0 - 7.1-14.5 QB GLU 54 + HB ILE 400 far 0 76 0 - 7.6-14.2 QG PRO 126 + HB ILE 100 far 0 65 0 - 7.9-13.1 Violated in 19 structures by 0.69 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 3.6-4.4 1613/2.1=79, 3475/2.9=67, 3477/2.9=57, 4.7/3495=54...(12) QG GLU 125 - HB ILE 100 far 0 97 0 - 6.3-10.0 QB GLN 107 - HB ILE 100 far 0 92 0 - 7.2-9.2 QG GLU 99 - HB ILE 400 far 0 73 0 - 7.6-12.6 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.50 A increased from 5.37 A): 1 out of 2 assignments used, quality = 0.30: HB2 PRO 97 + HB ILE 100 OK 30 99 30 100 5.5-6.6 3395/2.9=83, 3.0/3378=78, 246/4.0=72, 2727/631=68...(25) HB2 PRO 97 - HB ILE 400 far 0 99 0 - 6.6-15.9 Violated in 20 structures by 0.83 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 5.15 A increased from 4.34 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 4.0-5.1 3378=100, 1614/2.1=92, 2728/631=91, 3478/2.9=73...(25) QD ARG 103 - HB ILE 100 far 17 96 18 - 1.4-7.6 QD ARG 124 - HB ILE 100 far 0 97 0 - 6.7-9.8 HD3 PRO 97 - HB ILE 400 far 0 100 0 - 8.1-13.3 QD ARG 103 - HB ILE 400 far 0 96 0 - 9.2-17.7 Violated in 0 structures by 0.00 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 4.0-5.1 2.9/3494=87, 6.1=71, ~1677=65, 3331/3463=61...(23) HA GLN 101 - HB ILE 400 far 5 100 5 - 5.7-16.1 Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.50 A increased from 4.58 A): 2 out of 2 assignments used, quality = 0.99: QD ARG 103 + HA ILE 100 OK 97 97 100 100 2.3-5.7 3.3/3455=88, 2.5/3548=80, 2.5/3549=77, 5.6/737=49...(11) HD3 PRO 97 + HA ILE 100 OK 50 87 58 100 4.9-6.4 1614/422=74, 2728/4.2=68, 3378/3.0=67, ~3418=54...(19) Violated in 0 structures by 0.00 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 5.50 A increased from 4.44 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 3.3-5.5 2.1/3464=90, ~3465=87, 3468/2.9=85, 3470/2.9=76...(24) QD1 LEU 96 - HB ILE 400 far 2 100 3 - 5.7-12.6 Violated in 2 structures by 0.04 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.85 A increased from 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 2.9-5.0 3465/2.1=99, 3472/631=87, 3469/2.9=65, 2.1/3463=62...(22) QD2 LEU 96 - HB ILE 400 far 0 100 0 - 5.8-10.4 Violated in 5 structures by 0.02 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.27: QD2 LEU 96 + QG2 ILE 100 OK 27 100 28 98 3.3-4.5 3472/3.0=47, 3464/2.1=29, 3327/1614=28, 3469/3.2=25...(26) QD2 LEU 96 - QG2 ILE 400 far 0 100 0 - 4.3-9.1 Violated in 20 structures by 0.95 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 HG13 ILE 100 - HG12 ILE 400 far 0 99 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 98 100 100 98 2.0-3.2 3.2=69, 422/3.9=29, 2720/1.8=26, ~631=25...(22) 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 43 87 63 79 1.9-6.1 3.1/3468=21, 3.1/3469=18, ~3472=15, 4.8/3481=13...(14) QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 5.8-9.6 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 6.3-11.5 QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 6.4-14.1 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 6.4-10.2 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 6.7-13.6 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.7-4.3 2.1/3469=67, ~3472=66, 3951/3953=65, 3470/1.8=65...(27) QD1 LEU 96 - HG12 ILE 400 far 0 100 0 - 5.6-12.4 Violated in 0 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.6-3.7 3472/2.1=99, 3465/3.2=91, 2.1/3468=84, 3471/1.8=72...(25) QD2 LEU 96 - HG12 ILE 400 far 0 100 0 - 6.0-10.0 Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 1.7-5.3 3468/1.8=92, ~3472=79, 2.1/3471=75, ~3465=64...(24) QD1 LEU 96 - HG13 ILE 400 far 2 100 3 - 5.5-12.4 Violated in 1 structures by 0.01 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 2.0-3.9 3472/2.1=100, 3465/3.2=96, 3469/1.8=89, 2.1/3470=81...(22) QD2 LEU 96 - HG13 ILE 400 far 0 100 0 - 6.0-10.1 Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.2-1.9 3465/3.0=56, 3327/2728=39, 240/3485=36, 4182/4114=35...(29) QD2 LEU 96 - QD1 ILE 400 far 17 100 18 - 3.5-6.9 Violated in 0 structures by 0.00 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 5.6-9.2 HG12 ILE 100 - HG13 ILE 400 far 0 100 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 2 out of 12 assignments used, quality = 0.70: HB2 GLN 101 + HG13 ILE 100 OK 62 100 63 99 3.2-5.7 3476/1.8=79, 2725/2.1=37, 4.0/3491=35, 3532/233=29...(19) HB3 PRO 97 + HG13 ILE 100 OK 20 81 25 100 3.9-5.7 1.8/3395=52, 3.0/3478=41, ~3386=41, ~2728=36...(25) HG3 GLN 101 - HG13 ILE 100 far 10 100 10 - 3.5-6.2 QB GLU 99 - HG13 ILE 100 far 7 97 8 - 4.2-6.1 HB2 GLN 101 - HG13 ILE 400 far 0 100 0 - 4.9-16.5 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 5.2-9.1 HG3 GLN 101 - HG13 ILE 400 far 0 100 0 - 5.3-18.0 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 6.6-12.5 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 6.7-13.0 HB3 PRO 97 - HG13 ILE 400 far 0 81 0 - 7.4-15.6 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 7.4-14.9 QB GLU 99 - HG13 ILE 400 far 0 97 0 - 8.7-15.3 Violated in 4 structures by 0.13 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.88: QG GLU 99 + HG13 ILE 100 OK 88 89 100 100 2.2-4.2 1613/3.2=68, 3477/1.8=63, 3457/2.9=60, 4.7/233=54...(11) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 5.6-12.5 QB GLN 107 - HG13 ILE 400 far 0 78 0 - 8.0-17.3 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 8.2-11.7 QG GLU 99 - HG13 ILE 400 far 0 89 0 - 8.5-13.4 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 1 out of 12 assignments used, quality = 0.73: HB2 GLN 101 + HG12 ILE 100 OK 73 99 75 98 3.1-6.0 3474/1.8=49, 3535/3493=36, 2725/2.1=35, 3506/3468=28...(21) HG3 GLN 101 - HG12 ILE 100 far 15 97 15 - 3.3-5.4 QB GLU 99 - HG12 ILE 100 far 4 89 5 - 3.7-6.5 HB3 PRO 97 - HG12 ILE 100 far 2 63 3 - 4.2-6.5 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 4.4-8.5 HB2 GLN 101 - HG12 ILE 400 far 0 99 0 - 5.2-16.3 HG3 GLN 101 - HG12 ILE 400 far 0 97 0 - 5.8-18.0 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 6.8-12.2 HB3 PRO 97 - HG12 ILE 400 far 0 63 0 - 7.1-15.1 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 7.7-12.1 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 8.5-14.7 QB GLU 99 - HG12 ILE 400 far 0 89 0 - 8.8-15.3 Violated in 14 structures by 0.27 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 5.11 A increased from 4.09 A): 1 out of 5 assignments used, quality = 0.89: QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 2.4-4.8 3475/1.8=92, 1613/3.2=82, 3457/2.9=75, 4.7/3492=65...(13) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 6.9-11.9 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 7.3-11.0 QG GLU 99 - HG12 ILE 400 far 0 89 0 - 8.4-13.4 QB GLN 107 - HG12 ILE 400 far 0 78 0 - 9.2-18.0 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 1.2-3.4 2728/2.1=97, 1614/3.2=75, 3.0/3395=69, 3378/2.9=66...(24) QD ARG 103 - HG13 ILE 100 far 2 96 3 - 4.0-8.8 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 7.6-11.4 HD3 PRO 97 - HG13 ILE 400 far 0 100 0 - 7.9-13.3 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 8 assignments used, quality = 0.00: HD3 PRO 58 + HG13 ILE 100 far 5 63 8 - 4.5-10.6 HD3 PRO 58 + HG13 ILE 400 far 2 63 3 - 5.0-14.3 HA3 GLY 94 + HG13 ILE 400 far 0 100 0 - 5.8-19.0 HA VAL 104 + HG13 ILE 100 far 0 97 0 - 6.5-9.1 HA GLU 113 + HG13 ILE 400 far 0 97 0 - 6.7-18.2 HA2 GLY 94 + HG13 ILE 400 far 0 57 0 - 7.2-19.6 HA3 GLY 94 + HG13 ILE 100 far 0 100 0 - 7.5-12.1 HA2 GLY 94 + HG13 ILE 100 far 0 57 0 - 8.9-12.8 Violated in 19 structures by 1.06 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 5.15 A increased from 4.57 A): 1 out of 15 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.5-5.2 3375=97, 2.3/3386=90, 2731/2.1=84, ~2728=83...(26) HD3 PRO 58 - HG12 ILE 400 poor 20 99 20 - 4.7-14.4 HD3 PRO 58 - HG12 ILE 100 far 17 99 18 - 4.5-10.8 HD3 PRO 98 - HG12 ILE 100 far 10 68 15 - 4.7-7.5 HA GLU 54 - HG12 ILE 100 far 6 78 8 - 4.3-9.0 HA3 GLY 94 - HG12 ILE 400 far 4 81 5 - 5.6-18.6 HA GLU 54 - HG12 ILE 400 far 2 78 3 - 5.5-15.5 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 5.9-8.3 HA GLU 113 - HG12 ILE 400 far 0 97 0 - 6.2-17.5 HD3 PRO 98 - HG12 ILE 400 far 0 68 0 - 6.3-17.6 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 7.4-11.3 HD2 PRO 97 - HG12 ILE 400 far 0 98 0 - 7.7-12.9 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.3-17.8 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 8.9-15.0 HA LEU 62 - HG12 ILE 100 far 0 63 0 - 9.9-15.6 Violated in 2 structures by 0.01 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.2-4.2 3.9=100 Violated in 1 structures by 0.02 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 0 out of 15 assignments used, quality = 0.00: HD3 PRO 58 + HB ILE 100 far 10 99 10 - 4.8-10.7 HD3 PRO 98 + HB ILE 400 far 7 68 10 - 4.9-17.7 HA GLU 54 + HB ILE 100 far 0 78 0 - 5.4-8.8 HD2 PRO 97 + HB ILE 100 far 0 98 0 - 5.5-6.7 HA VAL 104 + HB ILE 100 far 0 96 0 - 5.7-7.4 HD3 PRO 58 + HB ILE 400 far 0 99 0 - 5.9-14.2 HA3 GLY 94 + HB ILE 400 far 0 81 0 - 7.1-19.9 HD2 PRO 97 + HB ILE 400 far 0 98 0 - 7.3-13.5 HD3 PRO 98 + HB ILE 100 far 0 68 0 - 7.5-8.3 HD2 PRO 126 + HB ILE 100 far 0 95 0 - 7.8-13.2 HA GLU 54 + HB ILE 400 far 0 78 0 - 8.1-15.4 HA GLU 113 + HB ILE 400 far 0 97 0 - 8.5-18.1 QA GLY 128 + HB ILE 400 far 0 60 0 - 8.8-24.9 QA GLY 128 + HB ILE 100 far 0 60 0 - 9.2-16.1 HA3 GLY 94 + HB ILE 100 far 0 81 0 - 9.6-12.5 Violated in 18 structures by 0.34 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 5.44 A increased from 4.58 A): 1 out of 12 assignments used, quality = 0.85: HA ARG 123 + QD1 ILE 100 OK 85 89 100 96 3.8-5.8 4.4/2729=70, ~4039=42, 1231/3.2=31, 4021/3.0=27...(9) HA LEU 122 - QD1 ILE 100 far 7 100 8 - 5.8-8.6 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 6.4-10.8 HB THR 56 - QD1 ILE 100 far 0 85 0 - 6.9-10.9 HB THR 56 - QD1 ILE 400 far 0 85 0 - 7.2-15.1 HB2 SER 111 - QD1 ILE 400 far 0 100 0 - 8.2-15.2 HA LEU 122 - QD1 ILE 400 far 0 100 0 - 8.2-14.1 HA ARG 123 - QD1 ILE 400 far 0 89 0 - 8.4-11.6 HA ARG 108 - QD1 ILE 400 far 0 99 0 - 9.3-17.8 HA GLN 107 - QD1 ILE 100 far 0 87 0 - 9.6-12.2 HA3 GLY 110 - QD1 ILE 400 far 0 60 0 - 9.6-17.8 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 9.8-12.8 Violated in 5 structures by 0.07 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QD1 ILE 100 OK 99 100 100 99 1.5-3.2 240/3472=58, 237=53, 2.2/3486=51, 228/2728=49...(13) QE TYR 52 - QD1 ILE 400 far 0 100 0 - 4.6-6.7 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.80 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QD1 ILE 100 OK 98 98 100 100 3.2-5.0 2.2/3485=90, 241/2728=70, 252/3472=68, 249=50...(10) QD TYR 52 - QD1 ILE 400 far 10 98 10 - 5.1-7.4 Violated in 2 structures by 0.02 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 5.50 A increased from 4.92 A): 1 out of 8 assignments used, quality = 0.94: H LEU 96 + QD1 ILE 100 OK 94 95 100 100 4.0-5.5 4.8/2728=77, 4.9/3472=75, 4.8/2731=64, 462/6.9=37...(13) QD PHE 92 - QD1 ILE 100 far 15 100 15 - 5.5-7.6 HE22 GLN 59 - QD1 ILE 100 far 15 99 15 - 5.3-9.0 HE22 GLN 59 - QD1 ILE 400 lone 8 99 43 19 2.9-12.1 1.7/851=11, 3521/7.1=5, 3422/3374=2, 866/2731=2 H LEU 96 - QD1 ILE 400 lone 2 95 45 5 3.4-11.4 452/1200=3, 4101/4093=1 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 6.7-10.4 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 6.7-8.9 HE22 GLN 107 - QD1 ILE 400 far 0 78 0 - 9.1-14.5 Violated in 1 structures by 0.01 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 4.18 A increased from 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.3-4.2 233/2.1=86, 3492/2.1=79, 1674/3.0=65, 3495/631=64...(28) H ARG 103 - QD1 ILE 100 far 17 98 18 - 3.9-6.6 H ILE 100 - QD1 ILE 400 far 0 100 0 - 6.3-11.0 H ARG 103 - QD1 ILE 400 far 0 98 0 - 6.8-13.7 Violated in 4 structures by 0.01 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 1.2-4.4 1137/2.1=70, 454/3488=68, 3491/2.1=64, 4.5/631=62...(21) H GLN 59 - QD1 ILE 400 far 12 100 13 - 4.5-10.4 H GLN 59 - QD1 ILE 100 far 5 100 5 - 4.7-7.7 H GLN 101 - QD1 ILE 400 far 2 99 3 - 5.1-11.5 H ALA 116 - QD1 ILE 400 far 2 89 3 - 4.0-11.0 H ALA 116 - QD1 ILE 100 far 0 89 0 - 5.6-9.5 H GLY 127 - QD1 ILE 100 far 0 100 0 - 7.3-14.3 Violated in 1 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.8-3.7 233=96, 3492/1.8=78, 3488/2.1=61, 3495/2.9=57...(22) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.2-6.9 H ILE 100 - HG13 ILE 400 far 0 96 0 - 8.7-15.5 H ARG 103 - HG13 ILE 400 far 0 89 0 - 9.4-18.5 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 1.7-3.9 454/233=87, 5.2=82, 3489/2.1=81, 1137/1.8=79...(20) H ALA 116 - HG13 ILE 400 far 2 97 3 - 5.2-15.6 H GLN 59 - HG13 ILE 100 far 0 99 0 - 6.6-11.2 H GLN 59 - HG13 ILE 400 far 0 99 0 - 6.6-14.7 H GLN 101 - HG13 ILE 400 far 0 100 0 - 7.0-16.0 H ALA 116 - HG13 ILE 100 far 0 97 0 - 8.1-12.1 H GLY 127 - HG13 ILE 100 far 0 99 0 - 9.0-16.5 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.7-3.7 233/1.8=77, 3488/2.1=57, 3.0/3482=54, 3495/2.9=54...(23) H ARG 103 - HG12 ILE 100 far 0 89 0 - 4.8-6.5 H ILE 100 - HG12 ILE 400 far 0 96 0 - 9.5-15.5 Violated in 9 structures by 0.05 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.6-3.9 1137=76, 231/3492=73, 1677/3.2=69, 3535/3476=66...(21) H ALA 116 - HG12 ILE 400 far 0 100 0 - 5.8-14.9 H GLN 59 - HG12 ILE 100 far 0 81 0 - 6.3-11.0 H GLN 59 - HG12 ILE 400 far 0 81 0 - 6.3-14.5 H ALA 116 - HG12 ILE 100 far 0 100 0 - 7.3-11.6 H GLN 101 - HG12 ILE 400 far 0 93 0 - 8.2-16.0 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 4.32 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.8-4.3 4.5=90, 1677/2.1=80, 474/3.0=74, 231/3495=71...(22) H GLN 101 - HB ILE 400 far 0 99 0 - 6.7-15.8 H GLN 59 - HB ILE 100 far 0 93 0 - 6.7-11.3 H ALA 116 - HB ILE 400 far 0 100 0 - 7.8-14.8 H GLN 59 - HB ILE 400 far 0 93 0 - 8.0-14.6 H ALA 116 - HB ILE 100 far 0 100 0 - 8.3-10.5 H GLY 127 - HB ILE 100 far 0 93 0 - 9.1-14.5 Violated in 4 structures by 0.01 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.88 A increased from 3.65 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 3.5-3.8 4.0=94, 1674/2.1=68, 233/2.9=66, 3492/2.9=60...(25) H ARG 103 - HB ILE 100 far 5 98 5 - 4.0-6.0 H ARG 103 - HB ILE 400 far 0 98 0 - 7.8-17.9 H ILE 100 - HB ILE 400 far 0 100 0 - 8.1-14.8 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.7-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 95 98 100 97 3.0-4.1 4.0/3455=41, 235/3548=40, 230/3497=28, 3562/3549=28...(15) H ARG 103 - HA ILE 400 far 0 98 0 - 9.3-19.8 Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.44 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 3.0-5.3 4.5/474=76, 6.9=49, 1214/6.1=44, 230/3496=42...(18) H ALA 102 - HA ILE 400 far 0 81 0 - 7.1-20.1 H GLY 106 - HA ILE 100 far 0 99 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.3-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 6.9-13.5 H GLN 101 - HA ILE 400 far 0 99 0 - 8.6-17.5 H ALA 116 - HA ILE 400 far 0 100 0 - 8.9-17.0 H GLN 59 - HA ILE 100 far 0 93 0 - 9.1-13.5 H ALA 116 - HA ILE 100 far 0 100 0 - 9.9-12.4 H GLN 59 - HA ILE 400 far 0 93 0 - 10.0-16.9 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.4-3.2 3331=100, 3.1/3509=53, 3591/3501=45, 3506/3.0=43...(37) QD1 LEU 96 - HA GLN 401 far 0 100 0 - 6.9-14.5 Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 2 out of 11 assignments used, quality = 0.96: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.5-2.0 3597=56, 3591/3331=44, 3.2/3526=37, 1.9/3598=36...(19) QD1 ILE 100 + HA GLN 101 OK 29 100 30 98 2.1-4.5 3489/2.9=35, 3472/1752=26, 2725/3.0=24, ~3476=24...(23) QD1 LEU 122 - HA GLN 101 far 7 90 8 - 3.8-6.7 QD2 LEU 122 - HA GLN 101 far 4 89 5 - 3.8-8.0 QD1 ILE 100 - HA GLN 401 far 0 100 0 - 4.0-11.9 QG2 ILE 100 - HA GLN 401 far 0 92 0 - 4.6-14.0 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 4.9-5.4 QQG VAL 104 - HA GLN 401 far 0 95 0 - 6.7-14.4 QD1 LEU 122 - HA GLN 401 far 0 90 0 - 6.8-15.8 QD2 LEU 122 - HA GLN 401 far 0 89 0 - 7.4-17.1 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 9.9-13.5 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 2 assignments used, quality = 0.92: QD2 LEU 96 + HA GLN 101 OK 92 97 95 100 1.9-4.8 2.1/3331=99, 1752=96, 3.1/3509=87, 1141/2.9=66...(33) QD2 LEU 96 - HA GLN 401 far 2 97 3 - 5.8-12.0 Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 96 + HG2 GLN 101 OK 91 93 98 100 1.6-3.1 4092/1.8=64, 3331/656=53, 3591/3596=51, 3324=47...(31) QD1 LEU 96 - QG GLN 105 far 2 61 3 - 4.3-6.9 QD1 LEU 96 - QG GLN 405 far 0 61 0 - 5.3-17.4 QD1 LEU 96 - HG2 GLN 401 far 0 93 0 - 5.3-14.0 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.71 A increased from 3.30 A): 3 out of 23 assignments used, quality = 0.96: QQG VAL 104 + HG2 GLN 101 OK 86 94 93 98 2.4-3.5 3596=74, 3591/3503=42, 3501/656=41, 3592/3505=22...(17) QQG VAL 104 + QG GLN 105 OK 54 62 90 97 2.3-4.1 3600/2.1=52, 3601/3.3=46, 1219/1215=43, 5.3=35...(10) QD1 ILE 100 + HG2 GLN 101 OK 36 100 38 97 1.8-5.5 2725/1.8=45, ~3476=31, 2725/3.0=29, 3489/4.9=28...(18) QD1 ILE 100 - HG2 GLN 401 poor 20 100 20 - 2.6-12.1 QG2 ILE 100 - HG2 GLN 401 far 2 92 3 - 4.0-14.8 QD1 LEU 122 - QG GLN 405 far 1 58 3 - 3.5-19.3 QD2 LEU 122 - QG GLN 405 far 1 57 3 - 3.4-19.6 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 4.5-17.4 QQG VAL 104 - QG GLN 405 far 0 62 0 - 4.6-17.0 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 4.7-15.3 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 4.8-9.0 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 5.5-9.4 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 5.5-7.0 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 5.8-19.1 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 5.8-9.8 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 5.8-10.3 QQG VAL 104 - HG2 GLN 401 far 0 94 0 - 5.9-14.1 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.9-8.7 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 6.2-17.3 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 7.1-9.7 QG1 VAL 88 - HG2 GLN 401 far 0 78 0 - 9.2-16.0 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.2-12.7 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 96 + HG2 GLN 101 OK 92 100 93 100 1.3-4.5 2.1/3503=98, ~4092=73, 3592/3596=73, 1752/656=67...(31) QD2 LEU 96 - HG2 GLN 401 poor 9 100 35 26 4.1-11.7 1202/1194=15, 1189/1183=7, 910/3337=2, 1747/1.8=2 QD2 LEU 96 - QG GLN 105 far 3 70 5 - 5.7-8.9 QD2 LEU 96 - QG GLN 405 far 2 70 3 - 5.6-15.2 Violated in 0 structures by 0.00 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 96 + HB2 GLN 101 OK 97 100 98 100 2.7-4.9 3331/3.0=80, 3513/1.8=69, 3503/3.0=67, 4092/3.0=61...(38) QD1 LEU 96 - HB2 GLN 401 far 0 100 0 - 6.1-14.1 QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 8.5-12.6 Violated in 1 structures by 0.02 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.86: QD2 LEU 96 + HB2 GLN 101 OK 86 90 95 100 1.1-4.5 2.1/3506=94, 4064/1.8=82, 1752/3.0=71, ~3331=69...(40) QD2 LEU 96 - HB2 GLN 401 lone 3 90 23 15 5.1-11.8 1202/4.6=7, 3505/3.0=4, 1747/3.0=2, 3347/1184=1 QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 7.4-13.0 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 13 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 22 92 28 89 2.4-4.6 1.9/3501=49, 3598=31, 3576/3526=29, 3589/3331=28...(9) QB ARG 123 - HA GLN 401 far 0 76 0 - 5.2-18.8 HG LEU 122 - HA GLN 101 far 0 90 0 - 5.7-8.9 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 5.7-8.3 HG LEU 118 - HA GLN 101 far 0 90 0 - 6.0-8.2 HG LEU 118 - HA GLN 401 far 0 90 0 - 6.2-18.2 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 7.3-12.5 HG LEU 122 - HA GLN 401 far 0 90 0 - 7.7-19.9 QB ARG 123 - HA GLN 101 far 0 76 0 - 7.7-10.1 HB3 GLN 101 - HA GLN 401 far 0 100 0 - 7.9-20.4 HB VAL 104 - HA GLN 401 far 0 92 0 - 8.0-20.0 HB2 LEU 93 - HA GLN 401 far 0 83 0 - 8.5-21.8 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 4 assignments used, quality = 0.65: HB2 LEU 96 + HA GLN 101 OK 65 99 65 100 2.0-5.3 3.1/3331=62, 3.1/1752=40, 3339=38, 3.8/462=37...(31) QB ALA 117 - HA GLN 401 lone 0 90 30 0 1.6-17.4 QB ALA 117 - HA GLN 101 far 0 90 0 - 8.3-10.5 HB2 LEU 96 - HA GLN 401 far 0 99 0 - 8.4-17.6 Violated in 3 structures by 0.15 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 3.14 A increased from 2.96 A): 1 out of 13 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 QG GLN 105 - HB3 GLN 101 far 2 60 3 - 3.0-6.5 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.0-5.6 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 5.5-16.3 QG GLN 105 - HB3 GLU 425 far 0 36 0 - 5.6-25.8 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 5.6-15.2 HB2 PRO 98 - HB3 GLU 425 far 0 38 0 - 5.8-25.1 HG2 GLU 114 - HB3 GLN 401 far 0 85 0 - 6.2-21.7 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 6.8-11.6 HB2 PRO 98 - HB3 GLN 401 far 0 63 0 - 8.5-25.2 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 8.6-15.6 HG2 GLN 101 - HB3 GLU 125 far 0 72 0 - 9.5-15.1 HG2 GLN 101 - HB3 GLN 401 far 0 100 0 - 9.6-20.6 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.25 A increased from 3.58 A): 3 out of 24 assignments used, quality = 0.87: QQG VAL 104 + HB3 GLN 101 OK 65 71 93 99 3.3-4.1 3501/3.0=53, 3596/3.0=46, 1211/1214=41, ~3598=38...(18) HB3 LEU 96 + HB3 GLN 101 OK 49 76 65 100 2.8-6.7 3599/3.0=69, 3.1/3513=48, ~3509=44, 3.1/3515=40...(30) QD1 ILE 100 + HB3 GLN 101 OK 24 89 28 100 3.0-6.0 ~3476=59, ~3474=42, 3489/4.0=41, 2725/1.8=39...(19) QG2 ILE 100 - HB3 GLU 125 poor 18 72 25 - 2.7-7.9 QD2 LEU 122 - HB3 GLU 125 poor 16 36 45 - 2.1-6.5 QG2 ILE 100 - HB3 GLN 401 far 12 100 13 - 2.3-15.1 QD2 LEU 118 - HB3 GLN 401 far 7 87 8 - 3.6-17.7 QD1 LEU 122 - HB3 GLU 125 far 6 38 15 - 3.5-8.3 QD1 ILE 100 - HB3 GLN 401 lone 2 89 33 8 2.5-13.2 1200/4.6=4, 1208/4.6=2, 4093/3.0=1 QQG VAL 104 - HB3 GLN 401 far 2 71 3 - 4.8-15.2 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 5.1-18.6 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 5.1-10.0 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.3-6.9 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 5.5-17.0 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 5.6-10.0 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.8-8.3 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 6.1-9.7 HB3 LEU 96 - HB3 GLN 401 far 0 76 0 - 8.0-17.7 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 8.5-17.7 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 8.7-14.4 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 8.7-11.0 QG2 ILE 100 - HB3 GLU 425 far 0 72 0 - 9.1-15.3 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 9.2-13.6 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.98 A increased from 4.69 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 96 + HB3 GLN 101 OK 94 99 95 100 2.8-5.1 4062/1.8=88, 3331/3.0=87, 3503/3.0=81, 4092/3.0=74...(34) QD1 LEU 96 - HB3 GLN 401 far 0 99 0 - 5.7-15.3 QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 7.9-12.0 Violated in 2 structures by 0.01 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.76: QD2 LEU 96 + HB3 GLN 101 OK 76 85 90 100 2.6-5.8 2.1/3513=88, 4060/1.8=84, ~3506=74, ~4062=74...(35) QD2 LEU 96 - HB3 GLN 401 poor 17 85 20 - 5.2-13.2 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 6.8-12.2 Violated in 16 structures by 0.15 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.2-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 7.3-12.5 HA GLN 101 - HB3 GLN 401 far 0 99 0 - 7.9-20.4 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.25 A increased from 3.78 A): 4 out of 23 assignments used, quality = 0.98: QD1 ILE 100 + HB2 GLN 101 OK 84 89 95 100 2.3-4.7 2.1/3476=85, 2.1/3474=61, 3489/4.0=42, 2725=40...(20) QQG VAL 104 + HB2 GLN 101 OK 65 71 93 99 3.4-4.3 3501/3.0=53, 3596/3.0=46, 3591/3506=39, ~3598=38...(19) HB3 LEU 96 + HB2 GLN 101 OK 53 76 70 100 1.6-5.9 3599/3.0=69, 3.1/3506=54, ~3509=44, 3.1/3507=39...(35) QG2 ILE 100 + HB2 GLN 101 OK 32 100 33 100 4.5-6.1 3.2/3476=69, 1677/3535=57, 3.2/3474=49, 3.0/2725=35...(25) QG2 ILE 100 - HB2 GLN 401 far 12 100 13 - 2.6-13.8 QD2 LEU 122 - HB2 GLU 125 poor 11 44 25 - 2.6-8.0 QG2 ILE 100 - HB2 GLU 125 far 10 84 13 - 3.8-9.1 QD2 LEU 118 - HB2 GLN 401 far 7 87 8 - 4.3-16.5 QD1 LEU 122 - HB2 GLU 125 far 5 46 10 - 4.1-9.5 QD1 ILE 100 - HB2 GLN 401 lone 3 89 33 9 2.5-11.9 1200/4.6=4, 1208/4.6=2, 4093/3.0=1, 3512/1.8=1 QQG VAL 104 - HB2 GLN 401 far 0 71 0 - 5.1-14.0 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 5.2-9.7 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 5.4-16.0 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.6-8.0 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 5.7-11.0 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 6.2-17.5 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 6.6-10.6 HB3 LEU 96 - HB2 GLN 401 far 0 76 0 - 7.2-15.9 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 8.0-10.8 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 8.8-14.5 HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 9.0-15.5 QQG VAL 104 - HB2 GLU 425 far 0 53 0 - 9.3-18.3 QG2 ILE 100 - HB2 GLU 425 far 0 84 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 97 + HG2 GLN 101 far 2 100 3 - 5.0-6.5 HA PRO 97 + QG GLN 105 far 0 71 0 - 8.4-10.4 HA PRO 97 + HG2 GLN 401 far 0 100 0 - 9.4-18.9 Violated in 20 structures by 1.19 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 1 out of 8 assignments used, quality = 0.53: H LEU 96 + HA GLN 101 OK 53 97 55 100 4.8-7.2 462=96, 3.8/3509=81, 1188/3331=73, 4101/4089=60...(14) HE22 GLN 59 - HA GLN 401 poor 8 97 23 37 4.5-19.2 3353/3331=12, 3362/3335=10, 3363/3339=9, 3347/1752=9 QD PHE 92 - HA GLN 101 far 2 99 3 - 5.6-8.6 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.3-8.0 H LEU 96 - HA GLN 401 far 0 97 0 - 7.0-17.4 HE22 GLN 59 - HA GLN 101 far 0 97 0 - 9.5-14.3 QD PHE 92 - HA GLN 401 far 0 99 0 - 9.6-14.2 HE22 GLN 107 - HA GLN 401 far 0 73 0 - 9.8-21.6 Violated in 12 structures by 0.39 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.5-4.2 244=97, 230/3.6=75, 486/738=60, 242/5.0=52...(18) H ILE 100 + HA GLN 101 OK 94 99 95 100 4.3-5.0 231/2.9=89, 4.0/3460=40, 3532/3.0=39, 6.2=37...(21) H ILE 100 - HA GLN 401 far 0 99 0 - 8.4-18.1 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 10 assignments used, quality = 0.92: HE21 GLN 101 + HA GLN 101 OK 92 100 93 100 3.7-5.7 475=98, 1194/656=85, 3.5/4089=82, 1.7/477=68...(17) HE21 GLN 59 - HA GLN 401 far 15 99 15 - 4.5-18.2 H LEU 122 - HA GLN 401 far 2 81 3 - 4.2-19.6 HE21 GLN 101 - HA GLN 401 far 0 100 0 - 6.3-19.6 H ALA 95 - HA GLN 101 far 0 97 0 - 6.7-9.1 H LEU 122 - HA GLN 101 far 0 81 0 - 6.9-8.7 H GLY 57 - HA GLN 401 far 0 99 0 - 8.5-19.5 H ALA 95 - HA GLN 401 far 0 97 0 - 8.5-18.2 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 8.7-13.3 H GLY 57 - HA GLN 101 far 0 99 0 - 10.0-13.5 Violated in 2 structures by 0.07 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.5-2.9 2.9=100 H ALA 116 - HA GLN 401 far 0 100 0 - 5.1-16.8 H GLN 59 - HA GLN 401 far 0 93 0 - 6.1-16.7 H ALA 116 - HA GLN 101 far 0 100 0 - 6.7-10.3 H GLN 59 - HA GLN 101 far 0 93 0 - 7.5-13.0 H GLN 101 - HA GLN 401 far 0 99 0 - 9.5-18.6 H GLY 127 - HA GLN 101 far 0 93 0 - 10.0-18.1 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 3.2-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.0-3.6 738=82, 3.2/3501=54, 486/244=53, 3576/3598=43...(13) H GLY 121 - HA GLN 401 far 9 90 10 - 3.6-19.8 H ARG 124 - HA GLN 101 far 0 83 0 - 7.3-11.2 H GLY 121 - HA GLN 101 far 0 90 0 - 7.7-9.5 H ARG 124 - HA GLN 401 far 0 83 0 - 8.5-21.6 H VAL 104 - HA GLN 401 far 0 90 0 - 9.7-20.7 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 5.16 A increased from 4.59 A): 2 out of 7 assignments used, quality = 1.00: H ARG 103 + HB3 GLN 101 OK 99 99 100 100 4.3-5.0 458/1214=87, 244/3.0=85, 242/5.6=60, 4102/3.0=42...(11) H ILE 100 + HB3 GLN 101 OK 92 100 93 100 3.7-5.8 231/3531=91, 3532/1.8=63, 6.8=45, 3495/6.4=43...(17) H ARG 103 - HB3 GLU 125 far 11 70 15 - 4.1-11.5 H ILE 100 - HB3 GLU 125 lone 0 72 33 1 4.5-10.9 H ILE 100 - HB3 GLN 401 far 0 100 0 - 5.8-19.9 H ARG 103 - HB3 GLU 425 far 0 70 0 - 8.5-23.8 H ARG 103 - HB3 GLN 401 far 0 99 0 - 8.9-22.7 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 7 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.0-3.2 1214=97, 3533/1.8=79, 457/3531=58, 4104/3.0=51...(15) H ALA 102 - HB3 GLU 125 far 0 71 0 - 5.0-13.4 H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.6-8.8 H GLY 106 - HB3 GLU 125 far 0 53 0 - 6.9-15.6 H ALA 102 - HB3 GLU 425 far 0 71 0 - 7.6-24.2 H GLY 106 - HB3 GLU 425 far 0 53 0 - 9.3-27.8 H ALA 102 - HB3 GLN 401 far 0 100 0 - 9.4-23.0 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.2-3.6 4.0=80, 3535/1.8=76, 457/1214=49, 4109/3.0=42...(25) H GLY 127 - HB3 GLU 125 far 1 51 3 - 4.1-7.8 H ALA 116 - HB3 GLN 401 far 0 100 0 - 5.0-19.2 H GLN 101 - HB3 GLU 125 far 0 63 0 - 5.5-11.7 H GLN 101 - HB3 GLN 401 far 0 93 0 - 7.0-20.3 H GLN 59 - HB3 GLN 401 far 0 81 0 - 7.2-18.6 H GLY 127 - HB3 GLU 425 far 0 51 0 - 7.6-27.5 H GLY 127 - HB3 GLN 101 far 0 81 0 - 8.7-19.0 H ALA 116 - HB3 GLN 101 far 0 100 0 - 9.0-13.1 H GLN 59 - HB3 GLN 101 far 0 81 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.58 A increased from 4.07 A): 2 out of 7 assignments used, quality = 0.94: H ILE 100 + HB2 GLN 101 OK 90 100 90 100 3.7-4.4 231/3535=82, 3492/3476=65, 233/3474=52, 3495/6.4=32...(20) H ARG 103 + HB2 GLN 101 OK 42 99 43 99 4.4-5.5 244/3.0=73, 458/3533=66, 242/5.6=47, 4102/3.0=34...(12) H ARG 103 - HB2 GLU 125 far 4 82 5 - 3.7-12.4 H ILE 100 - HB2 GLU 125 far 2 84 3 - 5.1-12.3 H ILE 100 - HB2 GLN 401 far 0 100 0 - 6.0-18.3 H ARG 103 - HB2 GLN 401 far 0 99 0 - 9.1-21.0 H ARG 103 - HB2 GLU 425 far 0 82 0 - 9.3-24.3 Violated in 0 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 8 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.2-3.6 1214/1.8=86, 4.4=77, 467/4.0=52, 4104/3.0=41...(20) H ALA 102 - HB2 GLU 125 far 2 77 3 - 4.1-14.1 H GLY 106 - HB2 GLU 125 far 0 49 0 - 6.3-17.2 H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.2-9.3 H GLY 106 - HB2 GLU 425 far 0 49 0 - 7.9-28.4 H ALA 102 - HB2 GLU 425 far 0 77 0 - 8.8-24.6 H LEU 62 - HB2 GLN 101 far 0 68 0 - 9.0-14.7 H ALA 102 - HB2 GLN 401 far 0 96 0 - 10.0-21.3 Violated in 0 structures by 0.00 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 12 assignments used, quality = 0.00: H GLY 121 + HB2 GLN 401 poor 18 81 23 - 2.1-20.4 H GLY 128 + HB2 GLU 125 far 2 83 3 - 4.5-8.3 H VAL 104 + HB2 GLN 101 far 0 81 0 - 4.9-5.9 H VAL 104 + HB2 GLU 125 far 0 62 0 - 5.6-13.4 H ALA 115 + HB2 GLN 401 far 0 100 0 - 6.6-18.4 H GLY 128 + HB2 GLU 425 far 0 83 0 - 7.7-30.8 H GLY 121 + HB2 GLU 125 far 0 62 0 - 8.2-12.9 H VAL 104 + HB2 GLN 401 far 0 81 0 - 8.2-20.5 H ALA 115 + HB2 GLN 101 far 0 100 0 - 9.2-14.2 H GLY 121 + HB2 GLN 101 far 0 81 0 - 9.2-12.2 H GLY 121 + HB2 GLU 425 far 0 62 0 - 9.6-24.5 H VAL 104 + HB2 GLU 425 far 0 62 0 - 10.0-24.0 Violated in 13 structures by 0.57 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 10 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-2.6 4.0=69, 3531/1.8=65, 3493/3476=34, 457/3533=33...(24) H GLY 127 - HB2 GLU 125 far 8 44 18 - 2.4-7.7 H ALA 116 - HB2 GLN 401 far 0 95 0 - 5.3-17.7 H GLN 101 - HB2 GLU 125 far 0 59 0 - 5.9-12.9 H GLN 59 - HB2 GLN 401 far 0 60 0 - 6.3-16.9 H GLN 101 - HB2 GLN 401 far 0 78 0 - 7.4-18.6 H ALA 116 - HB2 GLN 101 far 0 95 0 - 7.8-12.8 H GLY 127 - HB2 GLN 101 far 0 60 0 - 8.2-18.7 H GLY 127 - HB2 GLU 425 far 0 44 0 - 8.3-28.9 H GLN 59 - HB2 GLN 101 far 0 60 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.8-2.9 3.0=100 QE PHE 47 - HA LEU 86 far 0 63 0 - 4.5-9.4 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 5.0-10.3 H ILE 100 - HA ARG 103 far 0 100 0 - 7.0-7.6 QE PHE 47 - HA LEU 386 far 0 63 0 - 8.6-13.8 H GLU 67 - HA LEU 386 far 0 33 0 - 9.1-19.3 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 10 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.3-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 5.4-11.5 H GLY 121 - HA ARG 403 far 0 99 0 - 6.6-23.3 H ARG 70 - HA LEU 386 far 0 62 0 - 8.0-18.1 H ARG 70 - HA LEU 86 far 0 62 0 - 8.5-11.6 H GLY 121 - HA ARG 103 far 0 99 0 - 8.9-11.4 H ALA 115 - HA LEU 386 far 0 38 0 - 9.2-20.9 H LEU 73 - HA LEU 86 far 0 54 0 - 9.4-12.0 H ALA 115 - HA LEU 86 far 0 38 0 - 9.7-12.9 H ARG 124 - HA ARG 403 far 0 63 0 - 9.8-24.9 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 15 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 4.9-14.1 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.3-8.5 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 6.7-9.4 HA PRO 98 - HB3 ARG 403 far 0 81 0 - 7.4-24.5 HA GLU 67 - QB ARG 346 far 0 29 0 - 7.6-20.7 HA PRO 98 - HB2 ARG 424 far 0 31 0 - 7.6-27.2 HA GLU 67 - QB ARG 46 far 0 29 0 - 8.0-10.4 HA LEU 118 - HB3 ARG 403 far 0 97 0 - 8.6-20.7 HA PRO 98 - HB2 ARG 124 far 0 31 0 - 8.7-14.9 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 9.1-12.4 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 9.4-11.5 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 9.5-18.4 HA2 GLY 57 - HB3 ARG 403 far 0 68 0 - 9.7-21.4 HA2 GLY 57 - HB3 ARG 103 far 0 68 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 3 out of 10 assignments used, quality = 0.98: QD1 LEU 122 + HB2 ARG 103 OK 82 85 100 97 1.6-3.3 3556/1.8=31, 4007/3.3=29, 3994/3568=24, ~4008=20...(26) QD2 LEU 122 + HB2 ARG 103 OK 72 83 93 93 1.5-4.9 4008/3.3=33, 3556/1.8=28, 4036/2.9=21, 3555/448=20...(20) QQG VAL 104 + HB2 ARG 103 OK 64 90 78 91 3.0-5.0 3.2/3569=38, 5.2=25, 5.4/3568=21, 5.8/448=19...(16) QG2 ILE 100 - HB2 ARG 103 far 5 96 5 - 3.5-5.6 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.5-6.5 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.5-8.6 QG2 ILE 100 - HB2 ARG 403 far 0 96 0 - 7.8-14.0 QD1 ILE 100 - HB2 ARG 403 far 0 99 0 - 8.2-13.0 QQG VAL 104 - HB2 ARG 403 far 0 90 0 - 8.3-15.5 QD2 LEU 118 - HB2 ARG 403 far 0 65 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.88 A increased from 3.45 A): 1 out of 15 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.5-3.7 3.9=97, 3552/2.5=65, 3.0/3562=55, ~448=46...(17) HA PRO 98 - HG3 ARG 423 far 13 76 18 - 3.1-23.8 HA2 GLY 57 - HG3 ARG 123 far 8 64 13 - 3.5-13.1 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 4.5-15.8 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 5.5-10.2 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 5.6-9.1 HA ARG 103 - HG3 ARG 423 far 0 98 0 - 6.8-24.7 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.9-10.2 HA PRO 98 - HG3 ARG 403 far 0 81 0 - 7.3-23.0 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 7.5-12.5 HA LEU 118 - HG3 ARG 403 far 0 97 0 - 7.8-21.7 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 8.0-13.9 HA2 GLY 57 - HG3 ARG 403 far 0 68 0 - 8.7-22.3 HA LEU 118 - HG3 ARG 423 far 0 94 0 - 9.3-17.3 HA2 GLY 57 - HG3 ARG 103 far 0 68 0 - 9.4-18.3 Violated in 0 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.92 A increased from 3.48 A): 2 out of 18 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.8-4.1 3.9=100 HA LEU 86 + HG LEU 86 OK 62 62 100 100 3.4-4.3 3.7=100 HA PRO 98 - HG2 ARG 423 poor 17 74 23 - 1.8-23.3 HA2 GLY 57 - HG2 ARG 123 poor 14 62 23 - 3.3-12.1 HA2 GLY 57 - HG2 ARG 423 far 2 62 3 - 3.7-15.4 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 5.6-10.0 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 5.7-9.4 HA ARG 103 - HG2 ARG 423 far 0 97 0 - 6.4-24.0 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.7-9.4 HA GLU 67 - HG LEU 386 far 0 31 0 - 7.0-21.6 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 7.4-12.5 HA GLU 76 - HG LEU 386 far 0 60 0 - 7.5-20.8 HA LEU 86 - HG LEU 386 far 0 62 0 - 7.5-18.8 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 7.9-13.0 HA LEU 118 - HG2 ARG 403 far 0 97 0 - 8.2-21.5 HA PRO 98 - HG2 ARG 403 far 0 81 0 - 8.4-22.8 HA2 GLY 57 - HG2 ARG 103 far 0 68 0 - 8.4-17.6 HA2 GLY 57 - HG2 ARG 403 far 0 68 0 - 9.3-22.1 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.95 A increased from 3.16 A): 2 out of 15 assignments used, quality = 0.86: QD1 LEU 122 + QD ARG 103 OK 64 65 98 99 1.6-4.2 2.1/4008=73, 4007=54, 3556/3.3=24, 3543/3.3=23...(23) QD2 LEU 122 + QD ARG 103 OK 62 63 100 99 2.0-3.9 2.1/4007=64, 4008=63, 3554/2.5=27, 3555/2.5=22...(21) QQG VAL 104 - QD ARG 103 far 11 73 15 - 3.1-5.7 QG2 ILE 100 - QD ARG 103 far 10 100 10 - 3.0-6.9 QD1 ILE 100 - QD ARG 103 far 5 90 5 - 2.4-8.2 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 4.8-11.5 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 4.8-9.2 QD1 ILE 100 - QD ARG 403 far 0 90 0 - 7.7-13.7 QG2 ILE 100 - QD ARG 403 far 0 100 0 - 8.3-14.7 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 8.5-18.3 QD1 LEU 122 - QD ARG 403 far 0 65 0 - 8.6-16.9 QD2 LEU 122 - QD ARG 403 far 0 63 0 - 8.6-16.6 QQG VAL 104 - QD ARG 403 far 0 73 0 - 8.8-16.0 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 14 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG2 ARG 103 far 3 57 5 - 3.6-9.3 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 4.7-9.2 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.6-10.1 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.7-9.0 HA LEU 73 - HG LEU 86 far 0 53 0 - 5.9-8.8 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 6.3-22.3 QD ARG 103 - HG2 ARG 423 far 0 94 0 - 6.9-21.4 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.0-9.9 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 7.6-17.3 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 7.9-13.7 HA LEU 73 - HG LEU 386 far 0 53 0 - 8.8-16.4 QD ARG 124 - HG2 ARG 423 far 0 52 0 - 9.4-21.6 HD2 ARG 108 - HG2 ARG 423 far 0 76 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 4.07 A increased from 3.83 A): 1 out of 16 assignments used, quality = 0.94: HA ILE 100 + HG2 ARG 103 OK 94 97 100 97 1.9-4.4 3455/2.9=61, 3549/1.8=54, 421=38, 3496/235=29...(10) HA ILE 100 - HG2 ARG 123 far 16 92 18 - 2.2-8.3 QA GLY 121 - HG2 ARG 123 poor 15 67 33 69 3.2-6.6 4.5/4035=37, 5.9/3565=28, 7.2/4034=17, 8.1=13 HA GLN 105 - HG2 ARG 423 far 0 60 0 - 5.0-25.5 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 5.1-21.7 HB3 SER 79 - HG LEU 86 far 0 65 0 - 5.3-10.4 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 5.6-21.1 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 5.7-9.9 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 5.7-18.5 QA GLY 121 - HG2 ARG 423 far 0 67 0 - 6.6-15.4 HB3 SER 79 - HG LEU 386 far 0 65 0 - 6.9-19.1 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.5-9.9 HA GLN 71 - HG LEU 386 far 0 44 0 - 8.8-21.7 HB3 SER 111 - HG LEU 86 far 0 63 0 - 9.4-14.9 HA PHE 92 - HG LEU 86 far 0 62 0 - 9.8-13.3 HD2 PRO 75 - HG LEU 86 far 0 65 0 - 9.8-12.8 Violated in 4 structures by 0.06 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.46 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.98: HA ILE 100 + HG3 ARG 103 OK 98 100 100 98 1.9-4.5 3548/1.8=73, 3455/2.9=72, 737/4.8=37, 3461/2.5=32...(9) HA ILE 100 - HG3 ARG 123 poor 19 98 28 69 3.2-8.1 422/3554=31, ~4039=26, ~625=15, ~3555=11...(7) HA ILE 100 - HG3 ARG 423 far 0 98 0 - 6.2-19.1 Violated in 3 structures by 0.04 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 9 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG3 ARG 103 far 3 57 5 - 2.6-9.9 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 4.1-10.5 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 4.7-9.1 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 5.0-8.8 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 6.9-9.8 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 7.2-22.2 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 8.1-17.5 QD ARG 124 - HG3 ARG 423 far 0 54 0 - 9.5-21.7 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.85 A increased from 3.42 A): 2 out of 3 assignments used, quality = 0.67: HA ARG 46 + QD ARG 46 OK 58 61 100 96 3.2-3.9 4.4=66, 2.9/661=57, ~664=38, ~1961=32...(6) HA ILE 100 + QD ARG 103 OK 22 100 23 96 2.3-5.7 3455/3.3=51, 3548/2.5=50, 3549/2.5=43, 737/729=25...(11) HA GLN 71 - QD ARG 46 far 0 55 0 - 6.9-10.3 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 6 assignments used, quality = 0.96: HA ARG 103 + QD ARG 103 OK 96 99 98 100 1.8-2.7 445=85, 3544/2.5=58, 3.0/3560=45, 3545/2.5=35...(16) HA GLU 99 - QD ARG 103 far 8 76 10 - 3.6-8.4 HA LEU 118 - QD ARG 103 far 0 87 0 - 4.5-9.3 HA PRO 98 - QD ARG 103 far 0 95 0 - 5.1-9.5 HA LEU 118 - QD ARG 403 far 0 87 0 - 6.8-20.3 HA PRO 98 - QD ARG 403 far 0 95 0 - 8.3-22.5 Violated in 0 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 3 out of 26 assignments used, quality = 0.82: QG2 ILE 100 + HG3 ARG 123 OK 48 98 65 76 1.7-4.5 4039/2.5=35, 625/1.8=21, ~2729=18, 1676/5.3=13...(10) QD2 LEU 122 + HG3 ARG 103 OK 45 63 80 89 1.8-5.1 4008/2.5=30, ~4007=24, 3555/1.8=21, 3556/2.9=17...(19) QD1 LEU 122 + HG3 ARG 103 OK 35 65 58 94 1.8-4.8 ~4008=26, 4007/2.5=26, 3556/2.9=19, 3543/2.9=19...(22) QD1 ILE 100 - HG3 ARG 123 poor 17 86 20 - 3.1-7.0 QQG VAL 104 - HG3 ARG 103 far 9 73 13 - 2.7-5.8 QG2 ILE 100 - HG3 ARG 103 far 7 100 8 - 3.5-6.1 QD2 LEU 122 - HG3 ARG 123 far 7 59 13 - 3.1-8.1 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 3.9-7.6 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 5.0-7.6 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.3-8.8 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 5.8-16.1 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 5.9-14.0 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 6.1-10.3 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 6.1-11.2 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 6.4-12.9 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.7-11.5 QD2 LEU 122 - HG3 ARG 423 far 0 59 0 - 7.3-16.8 QD1 LEU 122 - HG3 ARG 423 far 0 61 0 - 7.4-17.4 HB3 LEU 96 - HG3 ARG 423 far 0 69 0 - 7.6-19.0 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.4-11.5 QQG VAL 104 - HG3 ARG 403 far 0 73 0 - 8.5-16.1 QD1 ILE 100 - HG3 ARG 403 far 0 90 0 - 8.6-13.6 QG2 ILE 100 - HG3 ARG 403 far 0 100 0 - 8.9-14.8 QD2 LEU 118 - HG3 ARG 423 far 0 81 0 - 9.2-17.0 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 9.3-18.5 QD2 LEU 122 - HG3 ARG 403 far 0 63 0 - 9.9-17.8 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 4 out of 28 assignments used, quality = 0.95: QD2 LEU 122 + HG2 ARG 103 OK 66 95 75 92 1.7-4.3 4008/2.5=38, 4036/1.8=28, ~4007=21, 4011/2.9=20...(19) 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 40 78 68 76 1.8-4.7 4039/2.5=32, 625=20, 3554/1.8=19, ~2729=15...(10) QD1 LEU 122 + HG2 ARG 103 OK 34 96 38 94 1.6-5.1 4007/2.5=33, 3994/235=23, ~4008=22, 4036/1.8=21...(21) QD2 LEU 122 - HG2 ARG 123 far 13 89 15 - 3.2-7.5 QD1 ILE 100 - HG2 ARG 123 far 12 97 13 - 2.5-6.7 QG2 ILE 100 - HG2 ARG 103 far 4 85 5 - 2.8-5.8 QQG VAL 104 - HG2 ARG 103 far 2 98 3 - 3.1-5.6 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 4.3-7.6 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 4.5-15.8 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 4.9-14.3 QD2 LEU 86 - HG LEU 386 far 0 61 0 - 4.9-13.8 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 5.3-10.7 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 5.4-7.3 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.5-8.2 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 6.0-13.4 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 6.1-12.4 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.1-12.7 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.3-8.9 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 7.0-16.9 QD2 LEU 122 - HG2 ARG 423 far 0 89 0 - 7.2-16.8 QG1 VAL 77 - HG LEU 386 far 0 44 0 - 7.7-13.4 QG2 ILE 100 - HG2 ARG 403 far 0 85 0 - 7.8-15.0 QG2 VAL 77 - HG LEU 386 far 0 64 0 - 8.1-14.5 QD1 ILE 100 - HG2 ARG 403 far 0 100 0 - 8.9-14.1 QQG VAL 104 - HG2 ARG 403 far 0 98 0 - 9.5-16.2 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 18 assignments used, quality = 0.99: QD1 LEU 122 + HB3 ARG 103 OK 92 96 98 99 1.7-3.7 4007/3.3=36, 4006/3944=33, 3994/3566=29, 3543/1.8=28...(27) QD2 LEU 122 + HB3 ARG 103 OK 84 95 93 97 1.6-5.4 4008/3.3=40, 4011=29, 4036/2.9=25, 3543/1.8=24...(21) QQG VAL 104 + HB3 ARG 103 OK 20 98 23 93 3.2-5.0 3.2/3567=33, 5.2=28, ~3569=25, 5.4/3566=23...(15) QD2 LEU 122 - HB2 ARG 124 poor 10 40 25 - 2.2-6.9 QG2 ILE 100 - HB3 ARG 103 far 4 85 5 - 3.4-6.8 QG2 ILE 100 - HB2 ARG 124 far 1 33 3 - 4.0-7.5 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 4.5-7.9 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 4.5-8.7 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 5.9-9.9 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 6.5-10.7 QG2 ILE 100 - HB3 ARG 403 far 0 85 0 - 8.2-15.2 QD1 ILE 100 - HB3 ARG 403 far 0 100 0 - 8.5-14.3 QQG VAL 104 - HB3 ARG 403 far 0 98 0 - 8.5-16.4 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.0-14.2 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.1-11.3 QD2 LEU 122 - HB3 ARG 403 far 0 95 0 - 9.6-16.8 QD1 LEU 122 - HB3 ARG 403 far 0 96 0 - 10.0-17.5 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.3-2.8 2.9=100 HB3 LEU 89 - HA LEU 86 poor 14 68 20 - 3.0-6.0 HB3 LEU 89 - HA LEU 386 far 0 68 0 - 5.2-16.8 HB3 LEU 86 - HA LEU 386 far 0 69 0 - 6.4-19.5 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 7.6-10.4 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 8.1-17.3 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 8.5-16.3 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 8.6-12.5 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 6 assignments used, quality = 0.98: QB ALA 102 + HA ARG 103 OK 98 100 100 98 3.6-3.9 242/3.0=74, 5.1=45, ~230=28, ~458=27...(13) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 5.9-8.2 QB ALA 102 - HA ARG 403 far 0 100 0 - 9.8-22.6 HB3 LEU 118 - HA ARG 403 far 0 85 0 - 9.9-23.3 Violated in 2 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.49 A increased from 3.10 A): 3 out of 20 assignments used, quality = 0.93: QD2 LEU 86 + HA LEU 86 OK 69 69 100 99 2.4-3.5 4.0=66, 3077/3.0=52, 1105/3.6=39, ~342=31...(16) QD1 LEU 122 + HA ARG 103 OK 59 85 75 93 3.0-4.9 3994/3.0=31, 4007/3552=30, 3556/3.0=25, 3543/3.0=21...(18) QD2 LEU 122 + HA ARG 103 OK 43 83 58 91 3.1-6.2 4008/3552=32, 827=28, 3556/3.0=23, ~3994=23...(15) QG1 VAL 88 - HA LEU 386 far 1 52 3 - 3.8-12.5 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.3-4.8 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 5.5-7.2 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 5.8-14.3 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.9-7.7 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.3-8.6 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.5-9.1 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 8.0-12.5 QG2 ILE 100 - HA ARG 403 far 0 96 0 - 8.1-16.5 QD2 LEU 122 - HA ARG 403 far 0 83 0 - 8.5-18.9 QD1 ILE 100 - HA ARG 403 far 0 99 0 - 8.9-15.4 QG1 VAL 77 - HA LEU 86 far 0 58 0 - 9.0-13.6 QD2 LEU 118 - HA ARG 403 far 0 65 0 - 9.1-20.2 QD1 LEU 122 - HA ARG 403 far 0 85 0 - 9.2-19.0 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 1 out of 7 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.0-4.3 235/2.5=95, 3.0/3552=77, 3562/2.5=73, 3568/3.3=70...(20) H ILE 100 - QD ARG 103 far 7 100 8 - 3.8-7.5 H TRP 72 - QD ARG 46 far 0 75 0 - 6.8-10.4 QE PHE 47 - QD ARG 46 far 0 97 0 - 7.1-9.2 H GLU 67 - QD ARG 46 far 0 75 0 - 8.3-12.7 H GLU 67 - QD ARG 346 far 0 75 0 - 9.2-21.6 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.00 A increased from 4.44 A): 1 out of 8 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 1.5-4.9 729=91, 3.6/3552=79, 3569/3.3=79, 486/3560=71...(14) H ARG 124 - QD ARG 103 poor 19 71 50 54 2.6-8.3 7.7/4008=27, 7.7/4007=26, 1337/3.3=8, 1338/2.5=5 H GLY 121 - QD ARG 103 far 5 97 5 - 5.4-9.6 H GLY 121 - QD ARG 403 far 0 97 0 - 5.9-21.2 H ARG 70 - QD ARG 46 far 0 87 0 - 6.1-11.1 H GLU 41 - QD ARG 46 far 0 88 0 - 7.1-8.4 H LEU 73 - QD ARG 46 far 0 87 0 - 8.3-11.0 H ARG 124 - QD ARG 403 far 0 71 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 4.08 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 1.6-4.1 235/1.8=91, 3.0/3544=64, 1963/2.5=56, 5.0=55...(20) H ILE 100 - HG3 ARG 103 far 14 93 15 - 3.9-6.9 H ILE 100 - HG3 ARG 123 far 7 89 8 - 3.9-9.2 H ARG 103 - HG3 ARG 423 far 0 81 0 - 4.9-22.9 H ILE 100 - HG3 ARG 423 far 0 89 0 - 5.6-19.4 H ARG 103 - HG3 ARG 123 far 0 81 0 - 6.2-11.2 Violated in 4 structures by 0.02 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.60 A increased from 4.09 A): 1 out of 9 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 2.0-4.7 3565/1.8=92, 5.0=78, 3.0/1232=78, 612/2.5=67...(17) H ARG 123 - HG3 ARG 103 poor 11 97 30 37 3.7-7.2 5.1/4036=23, 5.1/4036=17 H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.1-11.5 H ARG 123 - HG3 ARG 423 far 0 93 0 - 7.4-17.6 H LEU 118 - HG3 ARG 123 far 0 83 0 - 7.5-11.1 H LEU 118 - HG3 ARG 423 far 0 83 0 - 8.4-16.7 H LEU 118 - HG3 ARG 403 far 0 87 0 - 8.5-20.8 H ALA 61 - HG3 ARG 123 far 0 64 0 - 8.6-15.8 H ARG 123 - HG3 ARG 403 far 0 97 0 - 9.2-21.5 Violated in 2 structures by 0.01 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 4.46 A increased from 3.96 A): 4 out of 13 assignments used, quality = 0.94: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 1.4-4.4 3562/1.8=87, 235=84, 4.0/448=77, 1963/2.5=67...(20) HH2 TRP 72 + HG LEU 86 OK 28 44 68 95 2.0-6.0 3074/3.0=54, ~3081=44, 3072/3.0=29, 3078/2.1=20...(12) HZ2 TRP 72 + HG LEU 86 OK 25 60 45 93 2.0-7.8 3081/2.1=46, ~3074=34, 193/2.1=28, 3072/3.0=25...(12) H ILE 100 + HG2 ARG 103 OK 21 93 25 90 4.0-6.5 3.0/3548=61, ~3549=37, ~3455=35, ~3461=20...(7) H ILE 100 - HG2 ARG 123 far 15 87 18 - 3.4-9.3 H ILE 100 - HG2 ARG 423 far 4 87 5 - 4.5-18.8 QE PHE 47 - HG LEU 86 far 3 63 5 - 3.5-9.4 H ARG 103 - HG2 ARG 423 far 2 78 3 - 5.0-22.2 H ARG 103 - HG2 ARG 123 far 0 78 0 - 5.9-11.2 H GLU 67 - HG LEU 386 far 0 58 0 - 7.0-20.7 QE PHE 47 - HG LEU 386 far 0 63 0 - 7.5-14.7 HH2 TRP 72 - HG LEU 386 far 0 44 0 - 8.3-15.4 HZ2 TRP 72 - HG LEU 386 far 0 60 0 - 9.1-17.7 Violated in 0 structures by 0.00 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 9 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.0-4.2 3.0/4034=59, 4043/1.8=55, 1300/2.5=53, 612/2.5=50...(17) H ARG 123 - HG2 ARG 103 poor 19 97 20 - 2.2-7.4 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.9-11.6 H ARG 123 - HG2 ARG 423 far 0 91 0 - 7.8-17.5 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.9-10.2 H LEU 118 - HG2 ARG 403 far 0 87 0 - 8.5-20.8 H ALA 61 - HG2 ARG 123 far 0 62 0 - 8.7-14.6 H ALA 61 - HG2 ARG 423 far 0 62 0 - 9.6-17.4 H ARG 123 - HG2 ARG 403 far 0 97 0 - 9.8-20.3 Violated in 3 structures by 0.03 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 12 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 4.0=78, 3568/1.8=76, 235/2.9=71, 239/3.0=55...(22) H ILE 100 - HB3 ARG 103 far 0 100 0 - 4.5-7.2 H ILE 100 - HB2 ARG 124 far 0 45 0 - 5.7-11.5 QE PHE 47 - QB ARG 46 far 0 56 0 - 5.7-7.7 H ARG 103 - HB2 ARG 124 far 0 46 0 - 5.7-12.3 H TRP 72 - QB ARG 46 far 0 55 0 - 6.1-9.6 H GLU 67 - QB ARG 46 far 0 29 0 - 8.0-10.6 H GLU 67 - QB ARG 346 far 0 29 0 - 8.2-19.6 QE PHE 47 - QB ARG 346 far 0 56 0 - 8.9-15.6 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 9.1-11.6 HZ2 TRP 72 - QB ARG 346 far 0 59 0 - 9.4-19.4 H ARG 103 - HB2 ARG 424 far 0 46 0 - 9.7-24.3 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 10 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.3-4.3 3569/1.8=75, 4.7=62, 486/3566=59, 729/3.3=37...(14) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.2-4.1 4.0=95, 1338/1.8=52, 1339/2.5=43, ~573=33...(11) H ARG 124 - HB3 ARG 103 poor 18 71 25 - 3.7-9.4 H GLY 121 - HB3 ARG 103 far 0 97 0 - 6.3-10.0 H VAL 104 - HB2 ARG 124 far 0 41 0 - 6.4-12.4 H GLY 121 - HB3 ARG 403 far 0 97 0 - 6.8-21.2 H ARG 70 - QB ARG 46 far 0 52 0 - 7.4-10.0 H GLY 121 - HB2 ARG 124 far 0 41 0 - 8.1-11.5 H GLU 41 - QB ARG 46 far 0 53 0 - 8.3-9.6 H LEU 73 - QB ARG 46 far 0 52 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.4 4.0=72, 3566/1.8=70, 235/2.9=68, 239/3.0=52...(23) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.9-6.6 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.3-4.0 4.7=63, 486/3568=61, 3567/1.8=60, 4.8/448=48...(16) H ARG 124 - HB2 ARG 103 poor 16 71 23 - 3.3-9.2 H GLY 121 - HB2 ARG 103 far 0 97 0 - 6.2-8.6 H GLY 121 - HB2 ARG 403 far 0 97 0 - 7.7-20.5 Violated in 1 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 6 assignments used, quality = 0.96: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.6-4.9 5.3=78, 3.0/3572=57, ~486=49, 507/489=47...(17) HA LEU 118 + HA VAL 104 OK 38 73 53 99 4.2-6.2 3.9/3941=73, 3.0/3586=69, 3.9/3938=50, 3578/2.3=24...(10) HA LEU 118 - HA VAL 404 far 0 73 0 - 6.0-20.5 HA PRO 98 - HA VAL 404 far 0 99 0 - 7.0-22.9 HA GLU 99 - HA VAL 104 far 0 89 0 - 8.8-10.7 HA PRO 98 - HA VAL 104 far 0 99 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.5-3.6 488=100, 1.7/489=97, 2.3/3588=88, 512/3.6=64...(15) HZ PHE 92 - HA VAL 104 far 0 99 0 - 6.4-8.7 HE22 GLN 59 - HA VAL 404 far 0 93 0 - 7.0-20.7 QD PHE 92 - HA VAL 104 far 0 87 0 - 7.8-10.5 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.48 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 4.8-5.3 486/3.0=99, 495/3.6=76, 6.0=76, 3.0/3570=57...(14) H ILE 100 - HA VAL 104 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 1.7-4.1 489=100, 1.7/488=81, 2.3/3588=69, 1240/2.3=52...(16) H GLN 107 + HA VAL 104 OK 80 81 100 99 2.8-4.6 528=68, 4.4/3588=47, 1235/2.3=41, 509/3.6=40...(12) H SER 111 - HA VAL 104 far 0 60 0 - 8.1-10.9 H GLN 107 - HA VAL 404 far 0 81 0 - 9.6-26.6 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.9 3.0=100 H GLY 121 - HA VAL 404 far 0 97 0 - 5.6-20.3 H GLY 121 - HA VAL 104 far 0 97 0 - 6.1-8.5 H ARG 124 - HA VAL 104 far 0 71 0 - 7.2-10.5 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 105 - HA VAL 404 far 0 100 0 - 8.1-24.9 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 10 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.2-3.6 728=95, 726/1.9=49, 494/3577=43, 738/3598=32...(13) H GLY 121 - HB VAL 404 far 2 97 3 - 3.2-18.6 H GLY 121 - HB3 PRO 398 far 0 68 0 - 4.2-25.5 H ARG 124 - HB3 PRO 398 far 0 45 0 - 4.3-24.3 H GLY 121 - HB VAL 104 far 0 97 0 - 5.3-8.7 H VAL 104 - HB3 PRO 398 far 0 68 0 - 6.8-24.2 H ARG 124 - HB VAL 104 far 0 71 0 - 7.2-10.4 H ARG 124 - HB3 PRO 98 far 0 45 0 - 8.2-15.3 H VAL 104 - HB3 PRO 98 far 0 68 0 - 8.4-9.7 H VAL 104 - HB VAL 404 far 0 97 0 - 9.5-22.0 Violated in 5 structures by 0.01 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A): 1 out of 6 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 1.8-4.2 1219/1.9=93, 4.4=84, 637/728=69, ~3601=45...(14) H GLN 105 - HB VAL 404 far 0 100 0 - 7.3-24.0 H GLU 60 - HB VAL 404 far 0 100 0 - 8.8-18.6 H GLN 105 - HB3 PRO 98 far 0 74 0 - 8.8-10.4 H GLN 105 - HB3 PRO 398 far 0 74 0 - 9.0-26.3 H GLU 60 - HB VAL 104 far 0 100 0 - 9.0-14.6 Violated in 1 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.63 A increased from 3.90 A): 2 out of 9 assignments used, quality = 0.96: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.3-4.8 4.5=100 HA LEU 118 + QQG VAL 104 OK 42 73 68 84 3.8-5.5 ~3586=39, 3.0/3593=35, 3.0/3595=21, 3570/2.3=19...(10) HA LEU 118 - QQG VAL 404 far 9 73 13 - 3.9-14.1 HA PRO 98 - QQG VAL 104 far 5 99 5 - 5.1-6.2 HA PRO 98 - QQG VAL 404 far 2 99 3 - 4.7-16.0 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.3-7.2 HA GLU 99 - QQG VAL 404 far 0 89 0 - 7.9-15.5 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.4-13.7 HA PHE 50 - QQG VAL 104 far 0 65 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 8 assignments used, quality = 0.91: HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 2.8-4.8 ~489=58, 488/2.3=51, ~3588=48, 1.7/1240=40...(13) QD PHE 92 + QQG VAL 104 OK 64 98 68 96 3.8-6.0 2.2/3580=69, 148/3591=64, 153/3592=53, 1687/1681=23 H LEU 96 + QQG VAL 104 OK 31 99 33 95 4.6-6.8 1188/3591=67, 4.9/3592=50, 462/3597=44, 1183/3596=38...(7) H LEU 96 - QQG VAL 404 far 2 99 3 - 4.5-12.9 HE22 GLN 59 - QQG VAL 404 lone 1 95 25 5 3.3-14.5 3521/3501=5 HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 5.6-10.3 QD PHE 92 - QQG VAL 404 far 0 98 0 - 7.1-10.7 HE22 GLN 107 - QQG VAL 404 far 0 65 0 - 8.5-16.2 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 5 assignments used, quality = 0.97: QE PHE 92 + QQG VAL 104 OK 97 100 100 97 2.9-4.4 165/3591=84, 167/3592=59, 2.2/3579=32, 1688/1681=28 QE PHE 92 - QQG VAL 404 far 0 100 0 - 5.9-10.0 QD PHE 50 - QQG VAL 104 far 0 60 0 - 7.8-10.8 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 8.9-12.9 QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.8-12.4 Violated in 1 structures by 0.03 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.5-2.9 3.5=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 6.1-14.3 H GLN 105 - QQG VAL 404 far 0 100 0 - 6.2-17.3 H GLU 60 - QQG VAL 104 far 0 100 0 - 7.1-11.0 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 8 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.5-2.5 3.2=100 H GLY 121 - QQG VAL 404 far 5 100 5 - 3.2-14.8 H ALA 115 - QQG VAL 104 far 0 81 0 - 4.2-5.8 H GLY 121 - QQG VAL 104 far 0 100 0 - 4.6-6.5 H ALA 115 - QQG VAL 404 far 0 81 0 - 4.8-14.2 H GLY 128 - QQG VAL 104 far 0 63 0 - 7.6-14.1 H VAL 104 - QQG VAL 404 far 0 100 0 - 8.1-15.7 H GLY 128 - QQG VAL 404 far 0 63 0 - 8.5-20.3 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 2 out of 5 assignments used, quality = 0.99: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.0-4.1 486/3.2=86, 5.4=63, 495/1219=61, 3.6/1586=60...(24) H ILE 100 + QQG VAL 104 OK 65 100 70 94 4.3-5.8 234/3591=32, 6.2/3597=32, ~737=31, 284/3592=31...(14) H ILE 100 - QQG VAL 404 far 0 100 0 - 8.1-13.3 QE PHE 47 - QQG VAL 104 far 0 100 0 - 8.7-12.5 H ARG 103 - QQG VAL 404 far 0 97 0 - 8.7-16.1 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 2.7-5.2 489/2.3=83, ~488=64, ~3588=55, ~3571=53...(15) H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.4-4.3 528/2.3=82, 509/1219=60, 490/5.6=48, 1235=43...(13) H SER 111 - QQG VAL 104 poor 6 83 28 24 5.0-6.9 1263/1681=18, 7.5/3595=3, 8.4/3597=3 H SER 111 - QQG VAL 404 far 0 83 0 - 6.9-16.6 H GLN 107 - QQG VAL 404 far 0 96 0 - 7.7-18.2 HE21 GLN 107 - QQG VAL 404 far 0 96 0 - 8.8-17.1 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.50 A increased from 5.20 A): 0 out of 3 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 lone 15 89 95 17 4.4-5.8 616/3946=11, 617/1322=6 H LEU 122 - QQG VAL 404 far 4 89 5 - 4.3-14.7 HE21 GLN 64 - QQG VAL 404 far 0 97 0 - 9.3-16.9 Violated in 5 structures by 0.04 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 118 + HA VAL 104 OK 99 100 100 99 1.7-3.9 3.1/3941=80, 3.1/3938=53, 1239/489=42, 3593/2.3=33...(11) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.3-7.0 HB3 LEU 118 - HA VAL 404 far 0 100 0 - 8.1-21.7 QB ALA 102 - HA VAL 404 far 0 83 0 - 8.2-21.0 Violated in 7 structures by 0.07 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 125 + HA VAL 104 far 0 63 0 - 6.5-13.3 QG GLU 99 + HA VAL 404 far 0 99 0 - 8.0-16.5 QG GLU 99 + HA VAL 104 far 0 99 0 - 8.5-10.0 QG GLU 125 + HA VAL 404 far 0 63 0 - 8.9-23.0 HB2 PRO 126 + HA VAL 104 far 0 83 0 - 9.8-18.7 Violated in 20 structures by 3.76 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-4.5 2.3/489=78, 2.3/488=76, 3936/3941=69, 3934/3938=46...(11) QG GLN 107 - HA VAL 404 far 0 100 0 - 8.8-21.9 HG3 GLN 59 - HA VAL 404 far 0 96 0 - 9.1-21.7 HG2 GLU 113 - HA VAL 404 far 0 63 0 - 9.2-20.9 Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 4.22 A increased from 3.97 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 3.1-4.3 3591/1.9=97, ~3592=50, 3500/3598=42, 3590/3.0=40...(9) QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 6.6-17.9 QD1 LEU 96 - HB VAL 404 far 0 100 0 - 6.7-15.3 QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 6.8-9.6 Violated in 1 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.50 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + HA VAL 104 OK 92 100 93 100 4.7-6.0 3591/2.3=100, 3589/3.0=89, ~3592=72, 725/3.0=71...(7) QD1 LEU 96 - HA VAL 404 far 0 100 0 - 8.5-16.3 Violated in 7 structures by 0.08 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QQG VAL 104 OK 94 100 100 94 1.6-2.9 3589/1.9=37, 2.1/3592=37, 3331/3501=25, 3503/3596=23...(19) QD1 LEU 96 - QQG VAL 404 far 0 100 0 - 5.4-11.0 Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 2.8-4.4 2.1/3591=94, ~3589=49, 167/3580=35, 1752/3501=32...(19) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 5.7-9.1 Violated in 2 structures by 0.01 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 4.20 A increased from 3.36 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 102 + QQG VAL 104 OK 92 100 93 100 4.4-4.7 2.1/1586=64, 3558/4.5=46, 1210/1211=46, 242/5.4=40...(20) HB3 LEU 118 + QQG VAL 104 OK 86 92 100 93 1.6-4.1 3586/2.3=48, ~3941=36, ~3938=29, 1.8/3595=23...(14) HB3 LEU 118 - QQG VAL 404 far 0 92 0 - 5.6-14.7 QB ALA 102 - QQG VAL 404 far 0 100 0 - 6.1-14.7 QB ALA 55 - QQG VAL 404 far 0 87 0 - 8.1-15.6 QB ALA 55 - QQG VAL 104 far 0 87 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 16 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 PRO 109 - QQG VAL 104 poor 17 73 23 - 2.5-5.3 HB2 ARG 103 - QQG VAL 104 poor 14 60 23 - 3.0-5.0 HB3 GLN 101 - QQG VAL 104 far 5 90 5 - 3.3-4.1 QB ARG 123 - QQG VAL 404 far 0 99 0 - 4.8-14.5 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 4.8-15.2 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 4.9-16.9 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.2-7.7 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 6.3-16.1 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 6.8-8.2 HB VAL 104 - QQG VAL 404 far 0 100 0 - 6.8-15.4 HB2 ARG 103 - QQG VAL 404 far 0 60 0 - 8.3-15.5 HB3 PRO 126 - QQG VAL 404 far 0 92 0 - 8.3-20.8 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.3-13.9 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.9-11.8 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.83 A increased from 3.23 A): 2 out of 22 assignments used, quality = 0.98: QB GLN 105 + QQG VAL 104 OK 96 99 98 100 3.0-4.1 2.5/3601=69, 1216/1219=69, 3600=59, 3604/3.2=40...(13) HB2 LEU 118 + QQG VAL 104 OK 43 85 58 88 1.9-4.9 ~3586=34, 1.8/3593=31, ~3941=29, ~3938=24...(13) HG2 PRO 109 - QQG VAL 104 poor 18 100 83 22 2.1-4.7 1685/1681=12, 2.3/3597=11 HB3 PRO 58 - QQG VAL 104 far 3 65 5 - 4.1-7.6 QB GLU 114 - QQG VAL 404 far 2 96 3 - 3.2-14.1 HB3 PRO 58 - QQG VAL 404 far 2 65 3 - 3.8-10.5 HB2 LEU 118 - QQG VAL 404 far 0 85 0 - 4.8-14.9 QB GLN 59 - QQG VAL 104 far 0 99 0 - 4.9-10.1 QB GLN 59 - QQG VAL 404 far 0 99 0 - 5.0-12.2 QB GLU 114 - QQG VAL 104 far 0 96 0 - 5.0-6.8 HG3 PRO 98 - QQG VAL 404 far 0 100 0 - 5.0-16.1 QB GLN 105 - QQG VAL 404 far 0 99 0 - 5.2-17.1 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 5.3-12.5 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 6.2-7.9 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 6.7-8.9 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 6.8-15.2 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 7.0-12.4 HG2 PRO 109 - QQG VAL 404 far 0 100 0 - 7.3-16.5 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.2-9.1 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 8.4-11.3 QB GLU 85 - QQG VAL 104 far 0 81 0 - 9.4-12.2 QB GLU 85 - QQG VAL 404 far 0 81 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 10 assignments used, quality = 0.93: HG2 GLN 101 + QQG VAL 104 OK 93 100 95 98 2.4-3.5 3503/3591=51, 3.8/3597=47, 3504=46, 3505/3592=28...(17) HB2 PRO 58 - QQG VAL 104 far 13 73 18 - 4.1-7.1 HB2 PRO 58 - QQG VAL 404 far 2 73 3 - 3.5-10.4 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 4.8-6.8 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 5.2-16.8 HB2 PRO 98 - QQG VAL 404 far 0 57 0 - 5.3-16.8 HG2 GLN 101 - QQG VAL 404 far 0 100 0 - 5.9-14.1 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 6.9-8.0 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 7.7-16.1 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.87: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.5-2.0 3501=62, 3598/1.9=50, 738/3.2=46, 3500/3591=44...(19) HD3 PRO 109 - QQG VAL 104 poor 15 83 75 24 1.8-4.5 3671/1681=9, 529/1235=7, 2.3/3595=7, 8.4/3609=3 HA GLN 101 - QQG VAL 404 far 0 87 0 - 6.7-14.4 HD3 PRO 109 - QQG VAL 404 far 0 83 0 - 6.9-18.0 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.45 A increased from 4.19 A): 1 out of 7 assignments used, quality = 0.86: HA GLN 101 + HB VAL 104 OK 86 87 100 99 2.4-4.6 3597/1.9=79, 738/728=63, 3500/3589=49, 516/3577=45...(9) HD3 PRO 109 - HB VAL 104 poor 17 83 20 - 3.1-7.5 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 6.6-8.4 HA GLN 101 - HB3 PRO 398 far 0 58 0 - 6.8-23.2 HA GLN 101 - HB VAL 404 far 0 87 0 - 8.0-20.0 HD3 PRO 109 - HB3 PRO 398 far 0 55 0 - 9.6-26.9 HD3 PRO 109 - HB VAL 404 far 0 83 0 - 9.7-25.1 Violated in 2 structures by 0.01 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 1 out of 27 assignments used, quality = 0.42: HB3 LEU 96 + HG2 GLN 101 OK 42 62 70 97 1.2-4.6 ~4092=23, ~4090=22, 3335/3.8=20, 3.1/3503=20...(26) QD1 LEU 93 - QG GLN 105 poor 15 68 23 - 1.9-5.7 QD1 ILE 100 - HG2 GLN 101 poor 11 34 33 - 1.8-5.5 QD1 ILE 100 - HG2 GLN 401 far 4 34 13 - 2.6-12.1 QG2 ILE 100 - HG2 GLN 401 far 2 64 3 - 4.0-14.8 QD1 LEU 93 - HG2 GLN 101 far 1 39 3 - 3.9-6.3 QD2 LEU 118 - QG GLN 405 lone 0 99 23 1 1.9-19.3 QD1 LEU 118 - QG GLN 405 far 0 76 0 - 4.1-19.3 QD2 LEU 118 - HG2 GLN 401 far 0 66 0 - 4.1-18.0 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 4.5-6.8 QG2 ILE 100 - QG GLN 405 far 0 98 0 - 4.5-17.4 QD1 ILE 100 - QG GLN 405 far 0 60 0 - 4.7-15.3 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 4.8-7.7 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 5.5-9.4 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 5.5-7.0 QD1 LEU 118 - HG2 GLN 401 far 0 44 0 - 5.8-16.9 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 6.7-8.7 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 6.8-9.4 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 7.1-9.7 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 7.1-9.8 QD1 LEU 93 - HG2 GLN 401 far 0 39 0 - 7.4-18.0 HB3 LEU 96 - HG2 GLN 401 far 0 62 0 - 7.5-16.1 QD1 LEU 93 - QG GLN 405 far 0 68 0 - 7.7-21.0 HB3 LEU 96 - QG GLN 405 far 0 97 0 - 8.7-19.9 QG1 VAL 88 - HG2 GLN 401 far 0 68 0 - 9.2-16.0 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.2-12.7 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 9.3-14.4 Violated in 7 structures by 0.13 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.85 A increased from 3.42 A): 1 out of 10 assignments used, quality = 0.58: QQG VAL 104 + QB GLN 105 OK 58 60 98 98 3.0-4.1 3.5/1216=65, 4.7=56, 3.2/3604=41, ~3577=31...(13) QD2 LEU 118 - QB GLN 405 far 14 93 15 - 3.5-19.4 QQG VAL 104 - QB GLN 405 far 0 60 0 - 5.2-17.1 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 5.3-15.2 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 5.5-8.9 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 5.9-16.9 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 6.6-8.2 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 6.8-10.5 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 7.7-9.1 HB3 LEU 96 - QB GLN 405 far 0 85 0 - 9.3-19.9 Violated in 2 structures by 0.04 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 10 assignments used, quality = 0.97: QQG VAL 104 + HA GLN 105 OK 97 100 100 97 2.6-3.6 1219/3.0=59, 4.7=43, 3595/2.5=34, 5.3/460=28...(12) QD1 LEU 122 - HA GLN 405 far 0 100 0 - 5.2-20.6 QQG VAL 104 - HA GLN 405 far 0 100 0 - 5.3-18.5 QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.7-8.4 QD2 LEU 122 - HA GLN 405 far 0 100 0 - 6.0-20.7 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 6.4-9.8 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 6.4-9.5 QD1 ILE 100 - HA GLN 405 far 0 98 0 - 6.5-16.2 QG2 ILE 100 - HA GLN 405 far 0 60 0 - 7.1-18.4 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 8.9-10.5 Violated in 1 structures by 0.02 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 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.0-2.7 3.2=100 H GLN 105 - QB GLN 405 far 0 99 0 - 8.9-26.2 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.77 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.89: H VAL 104 + QB GLN 105 OK 89 89 100 100 4.0-5.0 494/1216=89, 3.2/3600=77, 6.0=49, ~3601=45...(12) H ARG 124 - QB GLN 405 far 2 85 3 - 5.4-24.5 H GLY 121 - QB GLN 405 lone 0 89 25 1 1.8-22.5 H VAL 104 - QB GLN 405 far 0 89 0 - 7.0-24.2 H ARG 124 - QB GLN 105 far 0 85 0 - 8.8-14.0 Violated in 3 structures by 0.03 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.88 A increased from 3.65 A): 1 out of 6 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 1.6-3.7 1216/2.1=90, 1215=90, 3.0/460=71, 1219/5.3=34...(12) H GLN 105 - HG2 GLN 101 far 3 65 5 - 4.4-6.7 H GLU 60 - HG2 GLN 401 far 0 66 0 - 7.5-19.9 H GLN 105 - QG GLN 405 far 0 99 0 - 7.8-26.0 H GLU 60 - QG GLN 405 far 0 99 0 - 9.0-22.6 H GLU 60 - HG2 GLN 101 far 0 66 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.27 A increased from 4.96 A): 1 out of 16 assignments used, quality = 0.86: QG GLN 105 + QA GLY 106 OK 86 87 100 99 4.0-5.3 5.5=86, 1215/5.2=58, 460/4.5=58, 2.1/461=28...(6) QG GLN 105 - QA GLY 421 poor 16 55 30 - 1.6-22.2 HB2 PRO 98 - QA GLY 421 poor 15 56 28 - 3.2-24.9 HG2 GLN 101 - QA GLY 421 far 8 67 13 - 4.9-21.6 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 6.7-9.6 QG GLN 105 - QA GLY 406 far 0 87 0 - 7.6-26.0 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.1-10.5 HG2 GLU 114 - QA GLY 421 far 0 67 0 - 8.2-19.7 HG2 GLU 114 - QA GLY 406 far 0 99 0 - 8.4-26.4 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 8.6-14.3 HG3 GLU 60 - QA GLY 421 far 0 37 0 - 8.8-18.6 HB2 PRO 98 - QA GLY 406 far 0 89 0 - 8.8-25.9 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 9.5-19.2 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 9.5-11.3 HB2 PRO 58 - QA GLY 406 far 0 97 0 - 9.8-18.7 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 9.9-12.1 Violated in 3 structures by 0.01 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 26 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.7-5.0 4003=99, 1324/2.5=94, 1318/2.5=77, ~3995=65...(19) HB3 GLN 101 - QA GLY 421 poor 18 65 28 - 2.7-21.5 HB VAL 104 - QA GLY 421 far 2 43 5 - 2.9-18.7 HB3 ARG 103 - QA GLY 106 far 2 73 3 - 5.3-7.1 HG LEU 118 - QA GLY 421 far 2 69 3 - 5.4-16.4 HB3 ARG 103 - QA GLY 421 far 1 44 3 - 4.3-20.8 HB3 GLU 125 - QA GLY 121 far 0 69 0 - 5.7-10.4 HG LEU 118 - QA GLY 121 far 0 69 0 - 5.9-7.4 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.0-7.1 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.4-9.6 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 6.4-15.7 HG LEU 122 - QA GLY 106 far 0 99 0 - 6.6-9.9 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.7-9.4 HG LEU 122 - QA GLY 406 far 0 99 0 - 6.7-22.3 HG LEU 122 - QA GLY 421 far 0 69 0 - 6.8-17.1 HG LEU 118 - QA GLY 106 far 0 99 0 - 7.5-9.5 HB2 LEU 93 - QA GLY 421 far 0 65 0 - 7.5-22.3 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.6-10.0 HB3 GLU 125 - QA GLY 421 far 0 69 0 - 8.0-22.2 HG LEU 118 - QA GLY 406 far 0 99 0 - 8.2-23.1 HB3 GLU 125 - QA GLY 406 far 0 100 0 - 8.9-26.8 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 9.1-12.2 HB3 GLU 113 - QA GLY 406 far 0 78 0 - 9.3-24.0 HB VAL 104 - QA GLY 406 far 0 71 0 - 9.5-25.2 HB3 GLU 113 - QA GLY 121 far 0 48 0 - 9.6-13.2 HB3 ARG 103 - QA GLY 406 far 0 73 0 - 9.7-26.1 Violated in 1 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 8 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.3-5.7 5.2=100 HG12 ILE 100 - QA GLY 421 far 6 61 10 - 4.4-17.5 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 6.7-9.6 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 6.9-10.2 HB3 LEU 122 - QA GLY 421 far 0 48 0 - 7.0-19.2 QB ALA 95 - QA GLY 421 far 0 50 0 - 8.2-16.1 HB3 LEU 122 - QA GLY 406 far 0 78 0 - 8.2-23.9 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.6-11.5 Violated in 19 structures by 0.11 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 4 out of 20 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.6-5.2 5.9=68, 3601/4.5=67, 1219/5.2=64, ~528=57...(13) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.5-5.3 3995/2.5=92, 2.1/4003=86, 5.6=80, ~1324=79...(21) QD2 LEU 122 + QA GLY 121 OK 59 61 98 100 2.6-5.5 2.1/4003=86, 3991/2.5=85, 5.6=80, ~1324=79...(24) QD1 LEU 122 + QA GLY 106 OK 34 95 78 46 4.2-6.9 1240/506=22, 452/7.3=10, 1235/2.6=9, 726/8.1=8...(6) QQG VAL 104 - QA GLY 421 poor 20 65 30 - 2.5-14.7 QD1 ILE 100 - QA GLY 121 poor 19 70 28 - 5.0-8.6 QD2 LEU 122 - QA GLY 106 poor 19 93 20 - 4.2-8.3 QD1 ILE 100 - QA GLY 421 poor 14 70 20 - 4.2-13.0 QG2 ILE 100 - QA GLY 121 poor 12 55 23 - 4.7-7.0 QG2 ILE 100 - QA GLY 421 far 7 55 13 - 4.1-14.3 QD1 LEU 122 - QA GLY 421 far 3 62 5 - 4.0-15.7 QQG VAL 104 - QA GLY 121 far 2 65 3 - 5.3-6.8 QD2 LEU 122 - QA GLY 421 far 2 61 3 - 5.0-15.6 QD2 LEU 122 - QA GLY 406 far 0 93 0 - 6.6-19.1 QD1 LEU 122 - QA GLY 406 far 0 95 0 - 7.2-19.8 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 7.8-10.4 QQG VAL 104 - QA GLY 406 far 0 97 0 - 7.8-18.1 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 8.7-10.5 QD1 ILE 100 - QA GLY 406 far 0 100 0 - 8.7-16.0 QG2 ILE 100 - QA GLY 406 far 0 87 0 - 8.9-17.6 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + QA GLY 421 far 5 46 10 - 2.9-21.3 Violated in 20 structures by 14.75 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 9 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 76 87 90 97 2.4-5.1 506=57, 1.7/503=45, ~1232=41, 508/4.4=35...(10) H GLN 107 - QA GLY 421 far 3 69 5 - 2.7-22.3 HE21 GLN 107 - QA GLY 421 far 1 55 3 - 4.5-21.3 HE21 GLN 107 - QA GLY 121 far 0 55 0 - 6.5-8.2 H SER 111 - QA GLY 421 far 0 61 0 - 7.6-20.9 HE21 GLN 107 - QA GLY 406 far 0 87 0 - 8.1-27.0 H GLN 107 - QA GLY 121 far 0 69 0 - 9.0-10.6 H SER 111 - QA GLY 106 far 0 93 0 - 9.3-11.9 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 5 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.6-2.9 2.5=100 H LEU 122 - QA GLY 406 far 0 100 0 - 6.2-22.9 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 6.3-21.6 H LEU 122 - QA GLY 421 far 0 70 0 - 8.5-16.1 H LEU 122 - QA GLY 106 far 0 100 0 - 8.6-10.6 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 15 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.3 2.5=100 H VAL 104 - QA GLY 421 far 2 66 3 - 1.9-20.2 H GLY 121 - QA GLY 406 far 0 98 0 - 4.4-23.1 H ARG 124 - QA GLY 121 far 0 39 0 - 4.8-7.6 H VAL 104 - QA GLY 106 far 0 98 0 - 5.0-6.2 H ARG 124 - QA GLY 421 far 0 39 0 - 7.0-20.0 H VAL 104 - QA GLY 121 far 0 66 0 - 7.4-9.1 H ALA 115 - QA GLY 421 far 0 37 0 - 7.9-16.9 H ARG 124 - QA GLY 106 far 0 65 0 - 8.8-13.8 H ALA 115 - QA GLY 121 far 0 37 0 - 8.9-11.1 H ARG 124 - QA GLY 406 far 0 65 0 - 9.3-24.5 H GLY 121 - QA GLY 421 far 0 66 0 - 9.5-14.1 H GLY 121 - QA GLY 106 far 0 98 0 - 9.8-12.2 H ALA 115 - QA GLY 406 far 0 63 0 - 9.8-23.4 H ALA 115 - QA GLY 106 far 0 63 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 6 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.0-4.7 597/2.5=96, 5.1=92, 594/2.5=79, 1494/5.3=58...(11) H ALA 55 - QA GLY 421 far 0 70 0 - 5.6-18.6 H ASP 120 - QA GLY 406 far 0 98 0 - 6.2-21.4 H ASP 120 - QA GLY 421 far 0 66 0 - 8.4-14.3 H ALA 55 - QA GLY 121 far 0 70 0 - 9.6-15.7 H ASP 120 - QA GLY 106 far 0 98 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.5-2.5 3935=99, 2.1/3933=70, 3936/2.1=65, ~3934=39...(17) QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 1.6-3.2 3933=97, 2.1/3935=74, 3934/2.1=64, ~3936=39...(16) QD2 LEU 118 - QB GLN 407 far 0 97 0 - 4.6-18.3 QD1 LEU 93 - QB GLN 107 far 0 97 0 - 4.8-7.4 QD1 LEU 93 - QB GLN 407 far 0 97 0 - 5.9-20.2 QD1 LEU 118 - QB GLN 407 far 0 99 0 - 6.9-18.5 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 7.3-9.1 QG2 ILE 100 - QB GLN 407 far 0 71 0 - 7.3-14.3 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.1-11.7 HB3 LEU 96 - QB GLN 407 far 0 100 0 - 9.3-17.5 Violated in 0 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.63: HD3 PRO 109 + QB GLN 107 OK 63 73 100 86 2.3-4.6 529/3.3=58, 6.6=38, ~3707=22, 3670/3933=17 HD3 PRO 109 - QB GLN 407 far 0 73 0 - 7.2-25.0 Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 24 assignments used, quality = 0.00: QD1 LEU 122 + HA GLN 107 far 0 96 0 - 4.0-7.7 QQG VAL 104 + HA ARG 108 far 0 57 0 - 4.1-5.9 QD2 LEU 122 + HA GLN 107 far 0 95 0 - 4.5-8.8 QQG VAL 104 + HA GLN 107 far 0 98 0 - 4.6-6.0 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 5.4-8.0 QD1 LEU 122 + HA ARG 108 far 0 54 0 - 6.3-10.5 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 6.4-10.8 QG1 VAL 88 + HA ALA 361 far 0 62 0 - 6.5-11.3 QD1 LEU 122 + HA ARG 408 far 0 54 0 - 6.9-22.2 QQG VAL 104 + HA ALA 61 far 0 93 0 - 7.2-10.5 QQG VAL 104 + HA ARG 408 far 0 57 0 - 7.4-19.7 QD2 LEU 122 + HA ARG 408 far 0 53 0 - 7.7-22.1 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 7.9-11.7 QG2 ILE 100 + HA ALA 61 far 0 78 0 - 8.7-13.3 QQG VAL 104 + HA GLN 407 far 0 98 0 - 8.9-18.7 QD1 ILE 100 + HA ARG 408 far 0 61 0 - 9.3-17.8 QQG VAL 104 + HA ALA 361 far 0 93 0 - 9.4-14.2 QD2 LEU 122 + HA ALA 61 far 0 88 0 - 9.5-16.1 QD1 ILE 100 + HA GLN 107 far 0 100 0 - 9.6-12.2 QD2 LEU 122 + HA GLN 407 far 0 95 0 - 9.7-20.5 QG2 ILE 100 + HA GLN 407 far 0 85 0 - 9.7-17.8 QG2 ILE 100 + HA GLN 107 far 0 85 0 - 9.7-11.6 QD1 LEU 122 + HA GLN 407 far 0 96 0 - 9.8-20.7 QD1 ILE 100 + HA ALA 361 far 0 96 0 - 9.8-12.8 Violated in 20 structures by 0.83 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 1.7-3.2 3936=69, 3935/2.1=62, 2.1/3934=54, ~3933=33...(19) QD2 LEU 118 + QG GLN 107 OK 94 97 98 99 2.2-3.3 3934=67, 3933/2.1=57, 2.1/3936=55, ~3935=34...(18) QD1 LEU 93 - QG GLN 407 far 0 97 0 - 5.6-19.6 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 6.0-8.1 QD2 LEU 118 - QG GLN 407 far 0 97 0 - 6.3-17.7 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 7.1-9.1 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 7.2-12.3 QD1 LEU 118 - QG GLN 407 far 0 99 0 - 7.3-17.5 QG2 ILE 100 - QG GLN 407 far 0 71 0 - 7.3-13.7 HB3 LEU 96 - QG GLN 407 far 0 100 0 - 8.4-17.4 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG GLN 107 far 2 63 3 - 4.8-8.4 QD1 LEU 96 + QG GLN 407 far 0 63 0 - 7.6-15.4 Violated in 20 structures by 2.14 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 + HA GLN 107 far 0 69 0 - 8.5-14.2 Violated in 20 structures by 8.25 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.5 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.7-3.9 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.5-7.5 H GLN 107 - QB GLN 407 far 0 100 0 - 7.7-25.1 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 = 0.35: H LEU 118 + QB GLN 107 OK 35 89 43 92 4.3-5.7 3921/3935=72, 3916/3933=72 H LEU 118 - QB GLN 407 far 0 89 0 - 5.5-19.7 H GLU 114 - QB GLN 107 far 0 81 0 - 7.6-8.9 H GLU 114 - QB GLN 407 far 0 81 0 - 8.3-20.7 Violated in 19 structures by 0.90 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.7-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 48 85 68 84 3.4-4.8 1.7/504=38, 508=38, ~1232=26, 506/4.4=23...(8) H GLN 107 - HA ARG 108 poor 15 60 25 - 4.0-5.0 H SER 111 - HA ARG 108 far 0 53 0 - 6.1-7.3 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.4-8.7 H SER 111 - HA ARG 408 far 0 53 0 - 9.1-28.2 H SER 111 - HA GLN 107 far 0 95 0 - 9.3-10.4 H GLN 107 - HA GLN 407 far 0 100 0 - 9.3-30.6 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.4-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 94 95 100 99 1.7-4.1 1233/2.1=73, 1232=58, 491/4.5=35, ~506=23...(15) H GLN 107 - QG GLN 407 far 0 95 0 - 6.0-24.6 H SER 111 - QG GLN 107 far 0 81 0 - 7.6-9.2 HE21 GLN 107 - QG GLN 407 far 0 97 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.1-3.0 3.5=100 H PHE 47 - HG3 GLN 364 far 0 97 0 - 7.7-21.6 H PHE 47 - HG3 GLN 64 far 0 97 0 - 8.5-12.6 HE21 GLN 64 - HG3 GLN 364 far 0 99 0 - 8.5-15.9 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 7 assignments used, quality = 0.00: H ALA 95 + HG3 GLN 364 far 0 99 0 - 5.9-17.6 H ALA 95 + HG3 GLN 64 far 0 99 0 - 6.0-12.6 H PHE 47 + HG3 GLN 364 far 0 63 0 - 7.7-21.6 HE21 GLN 59 + HG3 GLN 364 far 0 100 0 - 7.7-14.4 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 7.7-11.4 H GLY 57 + HG3 GLN 64 far 0 99 0 - 7.8-10.7 H PHE 47 + HG3 GLN 64 far 0 63 0 - 8.5-12.6 Violated in 20 structures by 2.66 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 + QG ARG 108 far 0 96 0 - 5.1-7.0 QD1 LEU 122 + QG ARG 408 far 0 92 0 - 6.3-21.8 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 6.8-11.4 QD2 LEU 122 + QG ARG 408 far 0 90 0 - 7.0-21.6 QD2 LEU 122 + QG ARG 108 far 0 90 0 - 7.2-12.4 QQG VAL 104 + QG ARG 408 far 0 96 0 - 7.5-19.2 QD1 ILE 100 + QG ARG 408 far 0 100 0 - 9.7-17.6 Violated in 20 structures by 2.14 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 ARG 108 - QG ARG 408 far 0 100 0 - 9.3-34.6 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 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 8 assignments used, quality = 0.00: HA GLN 105 + QG ARG 108 far 4 87 5 - 4.8-7.4 QA GLY 121 + QG ARG 408 far 2 92 3 - 4.8-22.7 HB3 SER 111 + QG ARG 108 far 0 100 0 - 7.6-10.8 HB3 SER 111 + QG ARG 408 far 0 100 0 - 8.1-26.7 QA GLY 127 + QG ARG 108 far 0 73 0 - 9.0-23.3 QA GLY 127 + QG ARG 408 far 0 73 0 - 9.1-29.6 HA GLN 105 + QG ARG 408 far 0 87 0 - 9.5-29.9 HA PRO 112 + QG ARG 108 far 0 96 0 - 9.8-12.7 Violated in 20 structures by 1.66 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-3.0 3.4=100 HA GLN 107 - QG ARG 108 far 14 97 15 - 3.5-6.0 HA LEU 122 - QG ARG 408 far 0 99 0 - 5.6-26.5 HA GLN 107 - QG ARG 408 far 0 97 0 - 7.7-31.6 HB2 SER 111 - QG ARG 408 far 0 99 0 - 7.9-26.0 HA ARG 108 - QG ARG 408 far 0 100 0 - 8.8-32.0 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.9-11.8 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 24 assignments used, quality = 0.00: QD1 LEU 122 + HA GLN 107 far 3 51 5 - 4.0-7.7 QQG VAL 104 + HA ARG 108 far 2 96 3 - 4.1-5.9 QD2 LEU 122 + HA GLN 107 far 0 49 0 - 4.5-8.8 QQG VAL 104 + HA GLN 107 far 0 54 0 - 4.6-6.0 QG1 VAL 88 + HA ALA 61 far 0 49 0 - 5.4-8.0 QD1 LEU 122 + HA ARG 108 far 0 92 0 - 6.3-10.5 QD1 ILE 100 + HA ALA 61 far 0 74 0 - 6.4-10.8 QG1 VAL 88 + HA ALA 361 far 0 49 0 - 6.5-11.3 QD1 LEU 122 + HA ARG 408 far 0 92 0 - 6.9-22.2 QQG VAL 104 + HA ALA 61 far 0 67 0 - 7.2-10.5 QQG VAL 104 + HA ARG 408 far 0 96 0 - 7.4-19.7 QD2 LEU 122 + HA ARG 408 far 0 90 0 - 7.7-22.1 QD2 LEU 122 + HA ARG 108 far 0 90 0 - 7.9-11.7 QG2 ILE 100 + HA ALA 61 far 0 62 0 - 8.7-13.3 QQG VAL 104 + HA GLN 407 far 0 54 0 - 8.9-18.7 QD1 ILE 100 + HA ARG 408 far 0 100 0 - 9.3-17.8 QQG VAL 104 + HA ALA 361 far 0 67 0 - 9.4-14.2 QD2 LEU 122 + HA ALA 61 far 0 62 0 - 9.5-16.1 QD1 ILE 100 + HA GLN 107 far 0 60 0 - 9.6-12.2 QD2 LEU 122 + HA GLN 407 far 0 49 0 - 9.7-20.5 QG2 ILE 100 + HA GLN 407 far 0 49 0 - 9.7-17.8 QG2 ILE 100 + HA GLN 107 far 0 49 0 - 9.7-11.6 QD1 LEU 122 + HA GLN 407 far 0 51 0 - 9.8-20.7 QD1 ILE 100 + HA ALA 361 far 0 74 0 - 9.8-12.8 Violated in 14 structures by 0.38 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.97: HA ARG 108 + HD2 ARG 108 OK 97 100 100 97 2.1-3.8 1273/1.8=66, 3.0/3644=61, 1274=59, ~3641=37 HA LEU 122 - HD2 ARG 408 far 2 99 3 - 4.0-28.8 HA GLN 107 - HD2 ARG 108 far 0 97 0 - 4.4-7.4 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 8.5-13.3 HB2 SER 111 - HD2 ARG 408 far 0 99 0 - 8.7-28.4 HA GLN 107 - HD2 ARG 408 far 0 97 0 - 8.8-34.6 HA ARG 123 - HD2 ARG 408 far 0 97 0 - 8.9-27.9 Violated in 1 structures by 0.00 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.1-4.1 1273=100, 3635/1.8=87, 3.0/3641=70, ~3644=47 HA GLN 107 - HD3 ARG 108 far 12 97 13 - 4.3-8.2 HA LEU 122 - HD3 ARG 408 far 2 99 3 - 4.0-29.7 HB2 SER 111 - HD3 ARG 408 far 0 99 0 - 8.3-30.0 HA GLN 107 - HD3 ARG 408 far 0 97 0 - 8.8-35.8 HA ARG 123 - HD3 ARG 408 far 0 97 0 - 9.3-27.8 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 5 assignments used, quality = 0.00: QA GLY 121 + HD3 ARG 408 far 2 81 3 - 4.5-26.6 HA GLN 105 + HD3 ARG 108 far 2 73 3 - 4.4-9.1 HB3 SER 111 + HD3 ARG 408 far 0 100 0 - 7.8-30.7 HB3 SER 111 + HD3 ARG 108 far 0 100 0 - 8.6-12.6 QA GLY 127 + HD3 ARG 408 far 0 57 0 - 8.8-33.1 Violated in 20 structures by 2.89 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 6 assignments used, quality = 0.00: QA GLY 121 + HD2 ARG 408 far 2 81 3 - 3.3-25.7 HA GLN 105 + HD2 ARG 108 far 0 73 0 - 4.8-8.7 HB3 SER 111 + HD2 ARG 108 far 0 100 0 - 7.5-12.1 HB3 SER 111 + HD2 ARG 408 far 0 100 0 - 8.2-29.2 QA GLY 127 + HD2 ARG 408 far 0 57 0 - 9.2-32.0 QA GLY 127 + HD2 ARG 108 far 0 57 0 - 9.9-24.5 Violated in 20 structures by 2.89 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 5.4-8.6 QD1 LEU 122 + HD2 ARG 408 far 0 92 0 - 5.6-24.0 QD2 LEU 122 + HD2 ARG 408 far 0 90 0 - 6.2-23.7 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 7.0-12.2 QQG VAL 104 + HD2 ARG 408 far 0 96 0 - 7.7-21.0 QD2 LEU 122 + HD2 ARG 108 far 0 90 0 - 7.9-13.1 QD1 ILE 100 + HD2 ARG 408 far 0 100 0 - 9.0-20.0 Violated in 20 structures by 3.53 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 + HD3 ARG 108 far 0 96 0 - 5.6-8.7 QD2 LEU 122 + HD3 ARG 408 far 0 90 0 - 6.2-24.5 QD1 LEU 122 + HD3 ARG 408 far 0 92 0 - 6.2-24.6 QD1 LEU 122 + HD3 ARG 108 far 0 92 0 - 7.4-13.2 QD2 LEU 122 + HD3 ARG 108 far 0 90 0 - 7.9-14.3 QQG VAL 104 + HD3 ARG 408 far 0 96 0 - 8.5-21.5 Violated in 20 structures by 3.40 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.6-3.7 3.8=94, ~3644=52, 1273/3.0=51, ~3635=35...(6) HD3 ARG 108 - HB3 ARG 408 far 0 100 0 - 9.3-37.7 Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.99 A increased from 3.76 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.0-3.8 3.8=100 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 7.9-13.4 Violated in 0 structures by 0.00 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.87: HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 ARG 108 + HB2 ARG 108 OK 63 100 65 97 2.0-4.2 3.8=73, 1.8/3644=67, 1273/3.0=43, ~3635=29...(6) HD3 ARG 70 - HG2 ARG 370 far 2 64 3 - 2.6-13.9 Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 5 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.5-3.7 3.8=85, 3635/3.0=53, ~3641=47, 1.8/3643=38...(7) QD ARG 46 - HG2 ARG 70 far 0 61 0 - 6.0-13.3 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.4-12.3 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.6-12.6 HB2 PHE 47 - HG2 ARG 370 far 0 79 0 - 9.7-20.1 Violated in 1 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 5.9-7.7 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 6.9-11.0 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 8.4-12.6 QD1 LEU 122 + HB3 ARG 408 far 0 92 0 - 8.6-23.3 QD2 LEU 122 + HB3 ARG 408 far 0 90 0 - 9.1-22.9 QQG VAL 104 + HB3 ARG 408 far 0 96 0 - 9.6-20.5 Violated in 20 structures by 2.61 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 18 assignments used, quality = 0.00: ?HB3 LEU 73 - HG2 ARG 370 far 14 78 18 - 3.1-17.1 QG1 VAL 77 - HG2 ARG 370 poor 11 72 30 52 2.8-13.8 4201/2.9=48, 4204/8.6=7 QG2 VAL 77 - HG2 ARG 370 far 4 78 5 - 3.7-15.2 QG1 VAL 77 - HG2 ARG 70 far 2 72 3 - 3.9-8.9 QD2 LEU 86 - HG2 ARG 370 far 0 79 0 - 4.4-15.9 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 4.7-8.0 QD2 LEU 118 - HB2 ARG 408 far 0 73 0 - 4.8-24.4 QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 5.4-7.2 QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.6-7.6 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 6.5-10.3 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 6.9-11.3 QD1 LEU 122 - HB2 ARG 408 far 0 78 0 - 7.9-22.9 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 7.9-12.5 QD2 LEU 122 - HB2 ARG 408 far 0 76 0 - 8.1-23.2 QQG VAL 104 - HB2 ARG 408 far 0 85 0 - 8.6-20.4 QG1 VAL 88 - HG2 ARG 70 far 0 66 0 - 8.9-10.5 QG1 VAL 88 - HG2 ARG 370 far 0 66 0 - 9.3-13.8 Violated in 16 structures by 0.53 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB3 ARG 108 OK 40 97 63 66 4.1-5.8 6.6=29, 3648/1.8=28, 8.2/3641=15, 508/8.6=11 HA LEU 122 - HB3 ARG 408 far 0 99 0 - 7.4-28.3 HB2 SER 111 - HB3 ARG 408 far 0 99 0 - 9.4-28.8 HA ARG 108 - HB3 ARG 408 far 0 100 0 - 9.4-34.7 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 6 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 55 97 90 64 3.9-5.7 6.6=27, 3647/1.8=21, 8.2/3644=14, 508/8.6=11...(6) HA LEU 122 - HB2 ARG 408 far 0 99 0 - 5.9-28.2 HA GLN 107 - HB2 ARG 408 far 0 97 0 - 9.0-34.6 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 9.8-12.4 HB2 SER 111 - HB2 ARG 408 far 0 99 0 - 9.9-29.4 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.2-4.4 4.2=100 H ARG 108 - QG ARG 408 far 0 99 0 - 8.7-31.3 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 2 assignments used, quality = 0.00: H GLY 121 + HD3 ARG 408 far 0 85 0 - 6.4-27.6 H VAL 104 + HD3 ARG 108 far 0 85 0 - 9.3-12.3 Violated in 20 structures by 5.95 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 121 + HD2 ARG 408 far 2 85 3 - 5.0-26.6 H VAL 104 + HD2 ARG 108 far 0 85 0 - 8.5-12.4 Violated in 20 structures by 5.84 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD2 ARG 108 far 0 98 0 - 10.0-14.2 Violated in 20 structures by 8.18 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.70: H ARG 74 + HG2 ARG 70 OK 70 79 90 98 2.6-5.6 314/3.9=64, 2606/3.0=49, 2605/3.0=47, 2604/1.8=47...(10) H ARG 74 - HG2 ARG 370 far 4 79 5 - 4.3-15.0 Violated in 1 structures by 0.05 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + HA ALA 361 far 0 70 0 - 8.8-20.4 H ARG 48 + HA ALA 61 far 0 70 0 - 9.3-12.1 Violated in 20 structures by 6.80 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.4 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.8-3.5 3.6=100 H CYS 49 - HA ALA 361 far 0 71 0 - 8.4-20.2 H CYS 49 - HA ALA 61 far 0 71 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.9 2.9=100 H GLY 94 - HA ALA 361 far 0 59 0 - 4.5-17.2 H ALA 61 - HA ALA 361 far 0 74 0 - 6.4-11.8 H GLY 94 - HA ALA 61 far 0 59 0 - 6.6-10.4 H ARG 123 - HA ARG 408 far 0 97 0 - 8.0-24.8 H ARG 123 - HA GLN 107 far 0 55 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 1.3-2.6 71=100, 266/2.1=90, ~277=46, 264/2330=35...(9) QE PHE 50 - HA ALA 361 far 2 74 3 - 4.1-11.3 Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.91: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.3-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 67 74 95 95 2.6-4.7 908/2349=49, 907/2329=40, 909/2330=38, 201/207=33...(12) H GLN 64 - HA ALA 361 far 0 74 0 - 6.0-13.3 H LEU 93 - HA ALA 361 far 0 70 0 - 6.3-16.6 H LEU 62 - HA ALA 361 far 0 74 0 - 6.4-11.1 H LEU 93 - HA ALA 61 far 0 70 0 - 6.6-10.0 H LEU 93 - HA ARG 108 far 0 97 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 5.31 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.63: H LEU 65 + HA ALA 61 OK 63 63 100 100 3.0-5.6 207=84, 4.3/2330=58, 5.3/2349=56, 2340/2329=49...(12) H LEU 65 - HA ALA 361 far 0 63 0 - 7.7-12.6 H CYS 69 - HA ALA 61 far 0 46 0 - 8.5-11.7 Violated in 4 structures by 0.06 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD3 PRO 409 far 0 100 0 - 6.8-27.7 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD2 PRO 409 far 0 99 0 - 8.6-27.3 HA ALA 95 - HD2 PRO 409 far 0 65 0 - 9.1-20.0 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-2.7 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 5 100 5 - 4.2-4.9 HG3 PRO 109 - HD3 PRO 409 far 0 93 0 - 8.2-26.3 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 8.3-13.2 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.5-5.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 7.2-12.6 HB2 ARG 108 - HD2 PRO 409 far 0 99 0 - 9.7-31.9 HG3 PRO 109 - HD2 PRO 409 far 0 81 0 - 9.9-25.7 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 4.67 A increased from 3.74 A): 3 out of 8 assignments used, quality = 0.99: QD2 LEU 118 + HD3 PRO 109 OK 87 100 88 100 3.0-5.6 3939/1.8=80, ~3940=69, 3689/3.0=57, 3685/3.0=52...(19) QD1 LEU 118 + HD3 PRO 109 OK 83 83 100 100 1.8-4.4 3940/1.8=80, ~3939=56, 3924/3.6=52, ~3689=37...(20) QD1 LEU 93 + HD3 PRO 109 OK 57 76 78 97 3.1-5.4 3270/2.3=71, 3275=66, ~3266=61, 1257/5.6=9...(6) QD2 LEU 118 - HD3 PRO 409 far 2 100 3 - 2.9-21.1 QD1 LEU 118 - HD3 PRO 409 far 0 83 0 - 5.5-21.2 QD1 LEU 93 - HD3 PRO 409 far 0 76 0 - 6.9-22.8 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 8.9-12.9 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 2.7-5.1 1682/2.3=95, 1686/1.8=85, 3686/3.0=83, 1685/2.3=70...(18) QB ALA 115 - HD3 PRO 409 far 0 99 0 - 6.2-19.1 HG LEU 62 - HD3 PRO 109 far 0 87 0 - 9.4-15.5 Violated in 5 structures by 0.05 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 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 QB GLU 114 - HD3 PRO 409 far 7 100 8 - 3.8-22.4 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 4.6-7.1 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 4.8-8.2 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 5.2-7.3 HB2 LEU 118 - HD3 PRO 409 far 0 96 0 - 6.3-25.5 HG3 PRO 98 - HD3 PRO 409 far 0 99 0 - 8.3-25.4 QB GLN 105 - HD3 PRO 409 far 0 93 0 - 8.8-26.5 QB GLN 59 - HD3 PRO 109 far 0 100 0 - 8.9-16.1 HG3 PRO 97 - HD3 PRO 409 far 0 98 0 - 9.0-21.4 HG2 PRO 109 - HD3 PRO 409 far 0 100 0 - 9.1-26.3 QB GLN 59 - HD3 PRO 409 far 0 100 0 - 9.4-18.7 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 102 + HD3 PRO 109 far 0 99 0 - 8.4-10.7 HD2 PRO 112 + HD3 PRO 409 far 0 99 0 - 8.6-23.4 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 9.0-10.6 Violated in 20 structures by 4.58 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 3.5-4.8 1682/2.3=96, 1686=93, 3686/3.0=84, 3671/1.8=81...(17) QB ALA 115 - HD2 PRO 409 far 0 99 0 - 7.4-18.7 HG LEU 62 - HD2 PRO 109 far 0 87 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 9 assignments used, quality = 0.96: QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 1.5-4.1 3940=63, 2.1/3939=36, 3924/3.6=33, 3681/2.3=27...(21) QD2 LEU 118 + HD2 PRO 109 OK 79 100 80 99 2.5-4.6 2.1/3940=53, 3689/3.0=43, 3939=39, 3685/3.0=36...(20) QD1 LEU 93 - HD2 PRO 109 poor 19 76 25 - 3.0-6.1 QD2 LEU 118 - HD2 PRO 409 far 2 100 3 - 4.1-20.7 QD1 LEU 93 - HD2 PRO 409 far 0 76 0 - 6.6-22.3 QD1 LEU 118 - HD2 PRO 409 far 0 83 0 - 6.7-20.6 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 8.6-12.3 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 9.8-11.9 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 10.0-12.6 Violated in 4 structures by 0.02 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 12 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.3-7.3 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.7-6.9 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 4.8-7.7 QB GLU 114 - HD2 PRO 409 far 0 100 0 - 5.1-22.2 HG3 PRO 98 - HD2 PRO 409 far 0 99 0 - 7.1-24.1 HG3 PRO 97 - HD2 PRO 409 far 0 98 0 - 7.5-20.3 HB2 LEU 118 - HD2 PRO 409 far 0 96 0 - 7.5-24.9 QB GLN 105 - HD2 PRO 409 far 0 93 0 - 8.2-25.7 QB GLN 59 - HD2 PRO 109 far 0 100 0 - 8.6-16.0 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 8.9-18.4 HG2 PRO 109 - HD2 PRO 409 far 0 100 0 - 9.6-25.7 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 HD3 PRO 109 - HD2 PRO 409 far 0 100 0 - 8.7-28.4 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 HD2 PRO 109 - HD3 PRO 409 far 0 100 0 - 8.7-28.4 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 ALA 102 + HD2 PRO 109 far 0 99 0 - 8.5-11.2 HA PRO 98 + HD2 PRO 409 far 0 78 0 - 8.5-24.7 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.2-10.7 HA ALA 102 + HD2 PRO 409 far 0 99 0 - 9.4-27.5 HD2 PRO 112 + HD2 PRO 409 far 0 99 0 - 9.8-23.3 Violated in 20 structures by 4.86 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 15 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HG3 PRO 109 far 2 100 3 - 3.2-6.3 QB GLU 114 - HG3 PRO 409 far 2 100 3 - 3.6-20.5 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 5.2-7.1 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 5.3-8.8 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 7.0-13.7 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 7.0-16.3 HB2 LEU 118 - HG3 PRO 409 far 0 96 0 - 7.3-22.9 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.8-9.6 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 8.4-24.1 HB2 PRO 112 - HG3 PRO 409 far 0 97 0 - 8.5-17.3 HG3 PRO 97 - HG3 PRO 409 far 0 98 0 - 8.5-18.9 HG2 PRO 109 - HG3 PRO 409 far 0 100 0 - 8.5-23.7 HB2 GLU 60 - HG3 PRO 409 far 0 89 0 - 8.7-21.0 HG3 PRO 98 - HG3 PRO 409 far 0 99 0 - 8.9-24.1 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 10 assignments used, quality = 0.98: QD1 LEU 118 + HG3 PRO 109 OK 81 83 100 98 1.7-3.5 3940/2.3=50, 3942/3887=34, 3689/2.3=28, 3924/3.8=28...(20) QD2 LEU 118 + HG3 PRO 109 OK 74 100 75 99 2.3-4.6 3689/2.3=47, 3939/2.3=41, 3685/2.3=38, ~3940=35...(19) QD1 LEU 93 + HG3 PRO 109 OK 54 76 75 96 2.1-4.6 3270=76, 2.1/3266=62, 3275/2.3=39, 3252/1682=10...(7) QD2 LEU 118 - HG3 PRO 409 far 0 100 0 - 4.5-18.9 QD1 LEU 93 - HG3 PRO 409 far 0 76 0 - 5.4-21.1 QD1 LEU 118 - HG3 PRO 409 far 0 83 0 - 6.8-19.4 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 7.7-10.6 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.3-10.7 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 9.2-11.8 HB3 LEU 96 - HG3 PRO 409 far 0 99 0 - 9.7-19.2 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA ALA 95 - HG3 PRO 409 far 0 65 0 - 7.6-18.0 HA PRO 109 - HG3 PRO 409 far 0 99 0 - 8.8-25.5 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 109 - HG3 PRO 409 far 0 100 0 - 9.9-25.7 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 109 - HG3 PRO 409 far 0 100 0 - 8.2-26.3 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 10 assignments used, quality = 0.98: QD2 LEU 118 + HB3 PRO 109 OK 96 97 100 99 2.6-4.0 3689/1.8=57, 3939/3.0=39, 3917/1283=36, ~3924=31...(20) QD1 LEU 118 + HB3 PRO 109 OK 54 65 85 97 3.0-4.1 3940/3.0=36, 3689/1.8=33, ~3689=33, 3924/2.3=32...(20) QD2 LEU 118 - HB3 PRO 409 far 0 97 0 - 5.9-18.9 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.7-10.2 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 7.9-11.8 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 8.0-18.9 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 8.5-12.1 QD1 ILE 100 - HB3 PRO 409 far 0 71 0 - 8.5-13.9 HB3 LEU 96 - HB3 PRO 409 far 0 92 0 - 9.4-17.8 QG2 ILE 100 - HB3 PRO 409 far 0 100 0 - 9.8-16.4 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 1.7-3.2 1682/2.3=76, 2.9/1283=66, 1684/1.8=58, 1685/2.3=57...(16) QB ALA 115 - HB3 PRO 409 far 0 99 0 - 6.5-16.4 HG LEU 62 - HB3 PRO 109 far 0 87 0 - 6.9-11.8 HG LEU 62 - HB3 PRO 409 far 0 87 0 - 9.6-14.6 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 2 assignments used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 109 - HB3 PRO 409 far 0 100 0 - 9.3-25.0 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 15 assignments used, quality = 0.95: QD2 LEU 118 + HB2 PRO 109 OK 89 97 100 91 1.4-2.7 3685/1.8=30, 3939/3.0=23, 3917/3704=20, ~3924=19...(20) QD1 LEU 118 + HB2 PRO 109 OK 53 65 93 87 1.7-3.1 3940/3.0=23, 3924/2.3=19, ~3685=17, 3685/1.8=17...(20) QD2 LEU 118 - HB2 PRO 409 far 0 97 0 - 6.0-19.2 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.5-12.3 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 7.5-11.4 QD1 ILE 100 - HB2 PRO 409 far 0 71 0 - 7.7-13.6 QD1 LEU 118 - HB2 PRO 409 far 0 65 0 - 8.1-19.0 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 8.4-12.3 QG2 ILE 100 - HB2 PRO 409 far 0 100 0 - 8.7-15.6 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.8-11.3 HB3 LEU 96 - HB2 PRO 409 far 0 92 0 - 8.8-17.7 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 8.9-14.7 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 9.8-12.6 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 9.8-17.4 QG2 ILE 100 - HB3 PRO 426 far 0 97 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 4.8-9.9 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.3-7.2 HB2 ARG 108 + HB2 PRO 409 far 0 68 0 - 8.2-30.0 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 9.2-15.0 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 9.5-13.2 Violated in 20 structures by 3.14 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 7.6-8.4 HA LEU 118 + HB3 PRO 409 far 0 68 0 - 8.2-21.8 HA LEU 86 + HB3 PRO 109 far 0 73 0 - 9.0-13.9 HA PRO 98 + HB3 PRO 409 far 0 100 0 - 9.2-22.8 Violated in 20 structures by 2.94 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 9 assignments used, quality = 0.00: HA GLU 99 + HB3 PRO 126 far 2 76 3 - 4.4-14.6 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 5.3-16.8 HA ARG 103 + HB3 PRO 426 far 0 94 0 - 5.7-29.1 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 6.0-7.0 HA PRO 98 + HB3 PRO 126 far 0 93 0 - 7.4-18.5 HA PRO 98 + HB2 PRO 409 far 0 97 0 - 7.6-22.4 HA LEU 118 + HB2 PRO 409 far 0 83 0 - 8.4-21.8 HA GLU 99 + HB3 PRO 426 far 0 76 0 - 9.3-25.1 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.6-12.3 Violated in 20 structures by 2.36 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + HA PRO 109 OK 97 97 100 100 3.2-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 7.0-9.4 H GLY 110 - HA PRO 409 far 0 97 0 - 8.0-26.3 H GLU 113 - HA PRO 409 far 0 100 0 - 9.1-20.7 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.4-3.1 4.0=100 H GLU 113 - HB3 PRO 109 far 5 98 5 - 5.3-7.0 H GLU 113 - HB3 PRO 409 far 0 98 0 - 6.5-18.3 H GLY 110 - HB3 PRO 409 far 0 85 0 - 7.5-24.3 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.1-4.0 4.0=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.1-8.1 H GLY 110 - HB2 PRO 409 far 0 97 0 - 7.5-24.7 H GLU 113 - HB2 PRO 409 far 0 100 0 - 7.8-19.2 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 5.23 A increased from 4.92 A): 1 out of 5 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 2.6-5.3 2.9/1682=93, 3704/2.3=89, 3.0/3887=86, 3701/2.3=85...(22) H VAL 104 - HG3 PRO 109 far 2 100 3 - 5.3-9.6 H GLY 121 - HG3 PRO 409 far 2 100 3 - 5.7-20.3 H ALA 115 - HG3 PRO 409 far 0 78 0 - 6.3-20.6 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.2-11.3 Violated in 6 structures by 0.03 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 13 assignments used, quality = 0.00: H GLY 121 + HG3 PRO 397 far 10 95 10 - 3.7-18.5 H GLY 121 + HG3 PRO 398 far 9 93 10 - 3.6-25.5 H ARG 124 + HG3 PRO 398 far 0 67 0 - 5.1-23.5 H VAL 104 + HG2 PRO 109 far 0 97 0 - 5.6-9.3 H VAL 104 + HG3 PRO 398 far 0 93 0 - 6.1-23.3 H GLY 121 + HG2 PRO 409 far 0 97 0 - 6.3-21.5 H ARG 124 + HG3 PRO 97 far 0 69 0 - 6.6-10.0 H GLY 121 + HG2 PRO 109 far 0 97 0 - 8.3-12.4 H GLY 121 + HG3 PRO 97 far 0 95 0 - 8.4-11.8 H VAL 104 + HG3 PRO 97 far 0 95 0 - 8.8-10.1 H VAL 104 + HG3 PRO 397 far 0 95 0 - 9.2-16.5 H ARG 124 + HG3 PRO 98 far 0 67 0 - 9.8-15.6 H ARG 124 + HG3 PRO 397 far 0 69 0 - 9.9-16.8 Violated in 16 structures by 1.29 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.1-2.5 1261=100, 553/2.3=85, 3702/1.8=80, 537/4.0=79...(14) H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.7-8.6 HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 7.7-10.2 H SER 111 - HB3 PRO 409 far 0 100 0 - 7.9-22.7 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 5 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.0-3.3 1283=89, 3704/1.8=85, 2.9/3686=71, 3698/2.3=52...(20) H ALA 115 - HB3 PRO 409 far 0 95 0 - 6.8-20.0 H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.8-11.1 H GLY 121 - HB3 PRO 409 far 0 99 0 - 8.0-20.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 9 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.2 1261/1.8=97, 553/2.3=85, 537/4.0=79, 1262/2.3=77...(12) H GLN 107 - HB2 PRO 109 far 2 100 3 - 5.4-7.4 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 6.2-18.3 HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 6.2-8.5 H GLN 107 - HB3 PRO 126 far 0 98 0 - 8.3-21.4 H SER 111 - HB2 PRO 409 far 0 100 0 - 8.3-23.3 HE21 GLN 107 - HB3 PRO 426 far 0 61 0 - 8.9-28.7 H GLN 107 - HB2 PRO 409 far 0 100 0 - 9.0-26.7 H GLN 107 - HB3 PRO 426 far 0 98 0 - 9.9-30.8 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.0-3.3 1283=89, 3704/1.8=85, 2.9/3686=71, 3698/2.3=52...(20) H ALA 115 - HB3 PRO 409 far 0 95 0 - 6.8-20.0 H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.8-11.1 H GLY 121 - HB3 PRO 409 far 0 99 0 - 8.0-20.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 4.13 A increased from 3.67 A): 1 out of 9 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.5-4.2 1283/1.8=85, 2.9/1684=48, 3698/2.3=44, ~3686=42...(20) H GLY 128 - HB3 PRO 126 poor 16 78 20 - 4.0-5.7 H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.2-10.1 H VAL 104 - HB3 PRO 426 far 0 97 0 - 8.0-27.3 H ALA 115 - HB2 PRO 409 far 0 95 0 - 8.0-20.6 H GLY 121 - HB2 PRO 409 far 0 99 0 - 8.2-19.6 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.3-10.1 H VAL 104 - HB3 PRO 126 far 0 97 0 - 8.4-17.1 H GLY 121 - HB3 PRO 126 far 0 97 0 - 9.0-17.1 Violated in 1 structures by 0.00 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.97: H ARG 108 + HD2 PRO 109 OK 97 100 100 97 1.7-3.3 4.8=86, 1247/2.3=52, 491/3707=26, 1251/3940=17...(6) H ARG 108 - HD2 PRO 409 far 0 100 0 - 10.0-29.7 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 2.8-5.2 529/1.8=93, 491/3706=78, ~3616=58, 1233/6.6=50...(8) H SER 111 + HD2 PRO 109 OK 73 95 78 100 4.7-6.2 1261/3.0=88, 1262/2.3=84, 3702/3.0=77, 553/3.6=76...(11) HE21 GLN 107 - HD2 PRO 109 poor 17 85 20 - 4.4-8.0 Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 3.4-5.0 529=97, 491/4.8=75, 3.3/3616=57, 3707/1.8=47...(8) H SER 111 + HD3 PRO 109 OK 87 95 93 100 4.7-6.0 1261/3.0=88, 1262/2.3=84, 3702/3.0=77, 553/3.6=76...(12) HE21 GLN 107 - HD3 PRO 109 far 8 85 10 - 5.0-8.2 H SER 111 - HD3 PRO 409 far 0 95 0 - 8.8-26.0 Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.3-3.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 109 + HA2 GLY 110 OK 93 100 100 94 4.5-4.7 5.2=72, 553/3.5=59, 3.8/3712=22, 3856/3712=18 HA PRO 109 - HA2 GLY 410 far 0 100 0 - 7.8-28.0 Violated in 1 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.50 A increased from 5.31 A): 2 out of 12 assignments used, quality = 0.97: QB GLU 114 + HA2 GLY 110 OK 86 89 98 100 4.7-5.8 3857/3.5=76, 3856/3711=57, ~3871=55, ~1252=51...(8) HG2 PRO 109 + HA2 GLY 110 OK 80 98 83 99 4.5-6.2 3.8/3711=73, 1254/2.9=68, 6.4=64, ~1256=62...(6) QB GLU 114 - HA2 GLY 410 far 9 89 10 - 3.2-22.5 QB GLU 85 - HA2 GLY 110 far 0 68 0 - 7.1-10.9 HB2 LEU 118 - HA2 GLY 410 far 0 73 0 - 7.1-27.0 QB GLN 105 - HA2 GLY 410 far 0 100 0 - 8.4-27.2 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 8.9-11.7 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.0-10.1 HB2 PRO 112 - HA2 GLY 410 far 0 100 0 - 9.2-18.8 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 9.2-11.0 HG3 PRO 98 - HA2 GLY 410 far 0 100 0 - 9.7-26.5 HG2 PRO 109 - HA2 GLY 410 far 0 98 0 - 10.0-26.7 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 5.50 A increased from 4.69 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 89 + HA2 GLY 110 OK 89 93 95 100 3.7-6.4 1264/3.5=88, 3715/1.8=85, 3737/5.0=68, 1258/2.9=47...(6) QD2 LEU 93 - HA2 GLY 110 far 7 100 8 - 4.7-10.6 QD1 LEU 89 - HA2 GLY 410 far 0 93 0 - 7.8-20.8 QD2 LEU 93 - HA2 GLY 410 far 0 100 0 - 7.8-21.3 Violated in 2 structures by 0.06 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 5 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.1-4.7 5.4=100 HB3 GLU 113 - HA2 GLY 410 poor 16 65 25 - 3.7-21.2 HB3 PRO 109 - HA2 GLY 410 far 0 100 0 - 7.7-25.9 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.7-9.4 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 5.35 A increased from 4.76 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 89 + HA3 GLY 110 OK 93 93 100 100 2.7-5.5 1264/3.5=86, 3713/1.8=78, 3737/5.0=65, 1258/2.9=45...(6) QD2 LEU 93 - HA3 GLY 110 far 10 100 10 - 3.6-9.6 QD1 LEU 89 - HA3 GLY 410 far 0 93 0 - 7.8-20.1 QD2 LEU 93 - HA3 GLY 410 far 0 100 0 - 8.2-20.8 Violated in 2 structures by 0.05 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 3.0-3.4 3.5=100 H SER 111 - HA2 GLY 410 far 0 99 0 - 8.1-25.6 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.8-3.0 2.9=100 H GLU 113 - HA2 GLY 410 far 0 99 0 - 6.6-20.8 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.1-8.9 H GLY 110 - HA2 GLY 410 far 0 100 0 - 10.0-27.4 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.9-3.4 3.5=100 H SER 111 - HA3 GLY 410 far 0 99 0 - 6.6-24.8 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.6 2.9=100 H GLU 113 - HA3 GLY 410 far 0 100 0 - 5.3-19.7 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.0-9.1 H GLY 110 - HA3 GLY 410 far 0 96 0 - 8.6-26.6 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 8 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.7-5.3 HA3 GLY 110 - HB3 SER 411 far 0 60 0 - 4.7-24.0 HB2 SER 111 - HB3 SER 411 far 0 100 0 - 8.1-21.2 HA ARG 108 - HB3 SER 411 far 0 99 0 - 8.1-27.8 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.4-9.4 HB THR 56 - HB3 SER 411 far 0 85 0 - 9.4-25.0 HA ALA 61 - HB3 SER 411 far 0 99 0 - 9.8-19.3 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.61 A increased from 3.88 A): 1 out of 5 assignments used, quality = 0.69: HA2 GLY 110 + HB3 SER 111 OK 69 76 100 91 3.9-4.5 6.3=40, 5.4/3739=35, ~559=31, 6.6/3733=30...(8) HA2 GLY 110 - HB3 SER 411 far 0 76 0 - 6.1-25.0 HD3 PRO 98 - HB3 SER 411 far 0 99 0 - 8.2-25.4 HD2 PRO 97 - HB3 SER 411 far 0 73 0 - 8.4-21.6 HA GLU 81 - HB3 SER 111 far 0 98 0 - 9.2-15.1 Violated in 0 structures by 0.00 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.7-2.9 3.0=100 HA SER 111 - HB3 SER 411 far 0 100 0 - 7.1-20.6 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 2.4-3.1 3.8=100 H SER 111 - HB3 SER 411 far 0 100 0 - 7.3-22.1 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 5.25 A increased from 4.66 A): 2 out of 5 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 3.9-5.2 550/1.8=99, 549/3733=78, 545/3.0=70, 3816/4.9=47...(10) H GLY 110 + HB3 SER 111 OK 96 96 100 100 3.9-5.3 537/3.8=85, 2.9/3722=80, 559/3.0=67, 4.0/3739=61...(8) H GLY 110 - HB3 SER 411 far 0 96 0 - 6.8-23.7 H GLU 113 - HB3 SER 411 far 0 100 0 - 7.2-17.8 H VAL 88 - HB3 SER 111 far 0 60 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA SER 111 - HB2 SER 411 far 0 100 0 - 5.8-19.6 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.6-5.8 HA GLN 91 - HB2 SER 411 far 0 68 0 - 5.4-20.1 HA GLN 105 - HB2 SER 411 far 0 78 0 - 6.8-25.8 HA PHE 92 - HB2 SER 411 far 0 100 0 - 7.1-15.5 HA PRO 112 - HB2 SER 411 far 0 90 0 - 7.4-16.4 HA GLN 91 - HB2 SER 111 far 0 68 0 - 7.6-13.5 HA PHE 92 - HB2 SER 111 far 0 100 0 - 7.8-11.8 HB3 SER 111 - HB2 SER 411 far 0 100 0 - 8.1-21.2 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.2-3.9 1.8/3734=76, 4.9=57, ~3733=53, 3730/3.0=51...(10) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 4.9-5.8 HA2 GLY 110 - HB2 SER 411 far 0 90 0 - 5.9-24.0 HD3 PRO 112 - HB2 SER 411 far 0 60 0 - 6.4-17.4 HD2 PRO 97 - HB2 SER 411 far 0 89 0 - 7.1-20.2 HD3 PRO 98 - HB2 SER 411 far 0 100 0 - 7.7-25.0 HA GLU 81 - HB2 SER 111 far 0 100 0 - 8.1-13.9 HA ARG 48 - HB2 SER 111 far 0 100 0 - 9.7-19.0 Violated in 5 structures by 0.02 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.4-4.5 HB2 SER 111 - HA SER 411 far 0 100 0 - 5.8-19.6 HA3 GLY 110 - HA SER 411 far 0 60 0 - 6.9-23.4 HA ARG 108 - HA SER 111 far 0 99 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 1 out of 10 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.5 3.8=98, 1.8/3732=77, 2.3/3767=43, 3762/3.0=42...(14) HA GLU 113 - HA SER 411 far 8 81 10 - 2.5-15.9 HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.4-4.7 HA GLU 113 - HA SER 111 far 0 81 0 - 6.8-7.3 HD3 PRO 112 - HA SER 411 far 0 95 0 - 7.3-17.4 HA ARG 48 - HA SER 111 far 0 92 0 - 7.9-18.4 HA ARG 66 - HA SER 111 far 0 85 0 - 8.4-12.4 HA2 GLY 110 - HA SER 411 far 0 100 0 - 8.4-24.2 HA GLU 81 - HA SER 111 far 0 93 0 - 8.5-14.1 HD2 PRO 97 - HA SER 411 far 0 100 0 - 9.3-20.6 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 10 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.7-2.9 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA GLN 91 - HA SER 111 far 0 85 0 - 5.9-12.2 HA GLN 91 - HA SER 411 far 0 85 0 - 6.0-18.8 HA PHE 92 - HA SER 111 far 0 100 0 - 6.3-11.5 HB3 SER 111 - HA SER 411 far 0 100 0 - 7.1-20.6 HA PRO 112 - HA SER 411 far 0 98 0 - 7.3-16.3 HA PHE 92 - HA SER 411 far 0 100 0 - 7.4-15.0 HA GLN 105 - HA SER 111 far 0 92 0 - 8.9-13.0 HA GLN 105 - HA SER 411 far 0 92 0 - 9.2-25.1 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.3-2.7 3.8=88, 1.8/3730=69, 3733/3.0=47, 3734/3.0=47...(13) HD2 PRO 112 - HA SER 411 far 0 100 0 - 5.8-17.9 HA GLN 64 - HA SER 411 far 0 95 0 - 9.7-20.6 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 5 assignments used, quality = 0.98: HD2 PRO 112 + HB3 SER 111 OK 98 99 100 100 3.3-3.7 3763/1.8=69, 3732/3.0=63, 4.9=55, ~3728=51...(13) HA ALA 63 - HB3 SER 111 far 0 73 0 - 7.9-14.7 HD2 PRO 112 - HB3 SER 411 far 0 99 0 - 8.4-19.3 HA ALA 63 - HB3 SER 411 far 0 73 0 - 8.6-18.3 HA GLN 64 - HB3 SER 411 far 0 100 0 - 9.4-21.3 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 5 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.9-2.5 3763=87, 1.8/3728=75, 3732/3.0=64, 3733/1.8=61...(10) HD2 PRO 112 - HB2 SER 411 far 0 99 0 - 7.9-18.1 HA GLN 64 - HB2 SER 411 far 0 81 0 - 8.1-19.9 HA PRO 98 - HB2 SER 411 far 0 83 0 - 8.4-24.8 HA ALA 102 - HB2 SER 411 far 0 98 0 - 9.8-25.4 Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.3-4.0 3.8=100 H SER 111 - HB2 SER 411 far 0 100 0 - 6.3-21.2 H GLN 107 - HB2 SER 411 far 0 99 0 - 9.7-26.7 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.2-4.2 550=100, 549/3763=58, 545/3.0=52, 5.6/3728=38...(9) H GLY 110 - HB2 SER 111 far 5 96 5 - 4.9-6.3 H GLY 110 - HB2 SER 411 far 0 96 0 - 5.8-22.9 H VAL 88 - HB2 SER 111 far 0 60 0 - 7.0-12.0 H GLU 113 - HB2 SER 411 far 0 100 0 - 7.3-16.8 H VAL 88 - HB2 SER 411 far 0 60 0 - 9.2-17.0 Violated in 1 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 89 + HA SER 111 OK 91 92 100 99 1.7-3.3 3193=76, 1264/3.0=59, 3753/3.8=36, 3775/3732=35...(8) QD1 LEU 89 - HA SER 411 far 2 92 3 - 4.4-17.0 QD2 LEU 93 - HA SER 111 far 0 100 0 - 4.9-9.4 QD2 LEU 93 - HA SER 411 far 0 100 0 - 6.0-17.7 Violated in 0 structures by 0.00 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 1 out of 17 assignments used, quality = 0.87: QB GLU 114 + HB3 SER 111 OK 87 95 100 92 1.9-4.0 3857/3.8=72, ~572=37, 3856/8.8=19, 3712/3722=19...(6) QB GLU 85 - HB3 SER 111 far 8 78 10 - 4.7-8.4 HG2 PRO 109 - HB3 SER 111 far 2 100 3 - 5.8-7.3 QB GLU 114 - HB3 SER 411 far 0 95 0 - 6.3-20.1 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.4-7.1 HG2 PRO 109 - HB3 SER 411 far 0 100 0 - 6.9-23.1 QB GLN 59 - HB3 SER 111 far 0 98 0 - 7.3-14.5 HB2 GLU 60 - HB3 SER 411 far 0 71 0 - 7.4-21.1 QB GLN 105 - HB3 SER 411 far 0 99 0 - 7.8-25.5 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 7.9-11.1 QB GLU 85 - HB3 SER 411 far 0 78 0 - 8.2-20.0 QB GLN 59 - HB3 SER 411 far 0 98 0 - 8.3-15.6 HG3 PRO 98 - HB3 SER 411 far 0 100 0 - 8.6-27.7 HB2 PRO 112 - HB3 SER 411 far 0 100 0 - 9.2-15.6 QB GLU 67 - HB3 SER 411 far 0 81 0 - 9.3-19.7 HG3 PRO 97 - HB3 SER 411 far 0 100 0 - 9.7-22.8 QB GLU 67 - HB3 SER 111 far 0 81 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 5.11 A increased from 4.81 A): 1 out of 10 assignments used, quality = 0.93: HB3 PRO 109 + HB3 SER 111 OK 93 99 100 94 3.9-4.9 1261/3.8=75, 5.4/3722=48, 3740/1.8=40, 4.0/3725=27 HB3 GLU 113 - HB3 SER 411 far 7 73 10 - 3.8-19.1 HB3 GLU 113 - HB3 SER 111 far 4 73 5 - 5.4-7.3 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.4-7.0 HB3 PRO 109 - HB3 SER 411 far 0 99 0 - 8.1-22.6 HB3 PRO 112 - HB3 SER 411 far 0 93 0 - 9.3-15.8 HG LEU 96 - HB3 SER 411 far 0 83 0 - 9.4-18.0 QB ALA 61 - HB3 SER 111 far 0 100 0 - 9.6-13.0 HG LEU 96 - HB3 SER 111 far 0 83 0 - 9.7-16.5 QB ALA 61 - HB3 SER 411 far 0 100 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.50 A increased from 5.00 A): 1 out of 7 assignments used, quality = 0.81: HB3 PRO 109 + HB2 SER 111 OK 81 92 100 89 4.7-5.7 1261/3.8=77, 3739/1.8=50 QB ARG 66 - HB2 SER 111 far 5 97 5 - 5.0-12.1 HB3 PRO 109 - HB2 SER 411 far 0 92 0 - 7.1-21.8 HG LEU 96 - HB2 SER 411 far 0 100 0 - 7.6-17.6 QB ALA 61 - HB2 SER 111 far 0 78 0 - 8.6-12.4 QB ALA 61 - HB2 SER 411 far 0 78 0 - 9.4-14.5 HG LEU 96 - HB2 SER 111 far 0 100 0 - 9.8-15.6 Violated in 3 structures by 0.04 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 1 out of 9 assignments used, quality = 0.46: HB2 LEU 89 + HA PRO 112 OK 46 100 48 98 3.5-7.7 3.1/3744=88, 3758/3.6=38, ~3793=27, ~3795=26...(6) HG3 GLU 114 - HA PRO 112 far 15 100 15 - 4.2-7.6 HB2 LEU 89 - HA PRO 412 far 2 100 3 - 5.3-16.7 HB VAL 119 - HA PRO 112 far 0 100 0 - 6.5-11.3 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 6.9-10.7 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 7.9-13.2 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 8.6-12.2 HG3 GLU 114 - HA PRO 412 far 0 100 0 - 9.1-17.5 HB2 GLN 64 - HA PRO 412 far 0 90 0 - 9.9-17.0 Violated in 17 structures by 0.81 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.94: QB ALA 115 + HA PRO 112 OK 91 100 95 96 2.0-3.8 1680/3744=55, 2.9/3804=43, 3.6/3805=35, 1678/3746=21...(14) HG LEU 62 + HA PRO 112 OK 37 99 38 99 1.8-6.8 ~4210=37, ~2266=36, 2.1/3745=36, 2.1/3746=33...(24) HG LEU 62 - HA PRO 412 far 0 99 0 - 4.6-9.8 QB ALA 115 - HA PRO 412 far 0 100 0 - 5.8-12.5 Violated in 2 structures by 0.01 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 5.19 A increased from 4.37 A): 2 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.2-5.4 3796/2.3=95, 3794/2.3=95, 3789/3.8=72, 3777/3.8=68...(14) QD1 LEU 93 + HA PRO 112 OK 25 60 65 64 3.2-6.4 6.8/108=17, 3299/3804=16, 6.7/385=16, 6.7/685=12...(8) QD2 LEU 118 - HA PRO 112 far 17 98 18 - 5.1-7.4 QD1 LEU 93 - HA PRO 412 poor 15 60 25 - 2.7-15.7 QD1 LEU 118 - HA PRO 112 far 7 68 10 - 4.9-7.6 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 6.1-9.3 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 6.8-15.3 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 7.5-11.9 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 7.8-11.1 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 7.8-11.3 QD2 LEU 118 - HA PRO 412 far 0 98 0 - 8.3-15.3 QD1 ILE 100 - HA PRO 412 far 0 68 0 - 8.3-12.3 QD2 LEU 86 - HA PRO 412 far 0 90 0 - 8.6-15.7 QD1 LEU 118 - HA PRO 412 far 0 68 0 - 9.0-15.2 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.79: QD2 LEU 89 + HA PRO 112 OK 79 90 93 95 1.5-4.4 3776/3.8=41, 1680/3742=33, 1287/3804=31, 3.1/3741=30...(12) QD2 LEU 89 - HA PRO 412 far 0 90 0 - 4.0-12.4 QD1 LEU 65 - HA PRO 112 far 0 100 0 - 4.1-7.0 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 6.2-9.8 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.0-10.0 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 9.5-11.7 Violated in 2 structures by 0.09 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.87: QD1 LEU 62 + HA PRO 112 OK 83 85 98 100 1.3-4.5 3792/2.3=81, ~4210=59, ~2266=58, 2.1/3746=54...(29) QD1 LEU 62 + HA PRO 412 OK 24 85 30 92 3.3-7.7 ~4264=53, ~4266=51, 3791/2.3=17, 2.1/3746=17...(17) Violated in 1 structures by 0.02 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.60 A increased from 4.33 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HA PRO 112 OK 100 100 100 100 1.9-4.5 4210/2.3=92, 3747/3.8=60, 2.1/3745=60, 3751/2.3=59...(28) QD2 LEU 62 + HA PRO 412 OK 31 100 33 97 3.7-7.9 ~4265=54, ~4267=52, 4215/108=32, 4216/111=19...(21) Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 62 + HG3 PRO 112 OK 95 100 95 100 2.3-4.8 4210/2.3=83, 2.1/3779=73, 3749/1.8=58, 3751/2.3=50...(22) QD2 LEU 62 - HG3 PRO 412 far 2 100 3 - 4.4-7.2 QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 9.3-12.4 QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 9.5-13.9 Violated in 2 structures by 0.08 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.42 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 3.3-5.8 2.1/3779=97, 2.1/3747=97, 3792/2.3=97, 3750/1.8=80...(22) QD1 LEU 62 - HG3 PRO 412 far 15 85 18 - 4.7-8.1 Violated in 1 structures by 0.02 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 62 + HG2 PRO 112 OK 97 100 98 100 2.8-5.0 4210/2.3=96, 3747/1.8=93, ~3779=67, 2.1/3750=65...(23) QD2 LEU 62 - HG2 PRO 412 far 10 100 10 - 5.0-7.5 QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 8.8-12.3 QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 8.9-14.3 Violated in 1 structures by 0.03 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.41 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + HG2 PRO 112 OK 93 96 98 100 3.3-5.9 3792/2.3=95, 2.1/3749=88, 3748/1.8=80, ~4210=79...(21) QD1 LEU 62 - HG2 PRO 412 far 5 96 5 - 5.3-8.6 Violated in 3 structures by 0.07 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 1.8-3.4 4210/1.8=94, 3747/2.3=73, 3749/2.3=59, ~3792=56...(33) QD2 LEU 62 + HB3 PRO 412 OK 31 100 35 89 3.1-6.4 ~4265=54, 4215/144=21, 2.1/3791=17, 3752/1.8=17...(14) QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.5-3.1 2266=100, 2.1/3792=70, 3747/2.3=63, 3751/1.8=50...(33) QD2 LEU 62 + HB2 PRO 412 OK 25 100 30 82 4.0-6.3 ~4267=44, 3751/1.8=16, 4215/152=15, 3746/2.3=13...(14) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 1.5-3.6 3775/1.8=74, ~3776=62, 3737/3.8=60, 3.1/3758=58...(16) QD1 LEU 89 - HD3 PRO 412 far 10 68 15 - 3.0-15.1 QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 5.9-9.5 QD2 LEU 93 - HD3 PRO 412 far 0 99 0 - 6.0-16.2 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.2-4.5 1.8/3758=89, 3.1/3753=76, ~3776=60, 3774/1.8=54...(12) HB3 LEU 62 + HD3 PRO 112 OK 25 78 33 100 4.4-7.7 ~3779=55, ~3747=53, ~4210=49, ~2266=49...(22) HB3 LEU 89 - HD3 PRO 412 far 2 100 3 - 5.4-15.3 HB3 LEU 86 - HD3 PRO 412 far 0 100 0 - 6.1-19.6 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 6.2-10.4 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 6.3-10.1 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 7.7-12.6 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 9 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 112 - HD3 PRO 412 far 2 100 3 - 4.3-13.1 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 6.2-12.3 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.1-12.1 HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 7.3-15.1 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.9-10.6 HG LEU 86 - HD3 PRO 412 far 0 81 0 - 8.1-18.8 HG LEU 87 - HD3 PRO 412 far 0 87 0 - 8.4-14.8 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 10 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 GLU 113 - HD3 PRO 412 far 8 85 10 - 3.6-16.1 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.0-7.3 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 6.8-7.5 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 7.0-12.8 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.1-10.5 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 7.6-15.5 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 9.1-13.0 HG LEU 96 - HD3 PRO 412 far 0 71 0 - 9.2-16.6 HB3 PRO 109 - HD3 PRO 412 far 0 95 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 5.1-13.5 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 6.8-18.4 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 7.6-12.4 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 8.4-14.6 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 1 out of 9 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 1.8-4.4 3.1/3753=68, ~3787=59, 1.8/3754=56, ~3776=51...(13) HG3 GLU 114 - HD3 PRO 112 far 4 87 5 - 5.2-8.5 HB2 LEU 89 - HD3 PRO 412 far 2 78 3 - 3.8-16.8 HG3 GLU 85 - HD3 PRO 112 far 0 60 0 - 5.5-8.7 HG3 GLU 114 - HD3 PRO 412 far 0 87 0 - 7.9-19.5 HG3 GLU 85 - HD3 PRO 412 far 0 60 0 - 8.1-18.4 QB GLN 107 - HD3 PRO 112 far 0 97 0 - 9.7-11.7 HB VAL 119 - HD3 PRO 112 far 0 87 0 - 9.8-14.3 HB2 GLN 64 - HD3 PRO 412 far 0 100 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 58 + HD3 PRO 112 far 0 73 0 - 9.3-11.9 HB3 PRO 58 + HD3 PRO 412 far 0 73 0 - 9.8-14.0 Violated in 20 structures by 5.47 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 14 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 94 - HD2 PRO 412 far 2 78 3 - 2.4-21.0 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 4.2-14.8 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.3-5.7 HD3 PRO 112 - HD2 PRO 412 far 0 100 0 - 5.5-15.6 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 6.2-11.0 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 6.7-9.5 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-7.0 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 6.8-12.0 HA2 GLY 110 - HD2 PRO 412 far 0 98 0 - 7.3-22.4 HA ARG 48 - HD2 PRO 112 far 0 73 0 - 8.9-17.5 HD2 PRO 97 - HD2 PRO 412 far 0 99 0 - 9.1-19.8 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 9.5-14.0 HA3 GLY 94 - HD2 PRO 112 far 0 78 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 112 - HD3 PRO 412 far 0 100 0 - 5.5-15.6 HA GLN 64 - HD3 PRO 412 far 0 93 0 - 8.2-18.3 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.2-3.9 3734/1.8=86, 4.9=77, 3.0/3730=71, ~3733=64...(10) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.2-6.9 HB2 SER 111 - HD3 PRO 412 far 0 98 0 - 6.4-17.4 HA3 GLY 110 - HD3 PRO 412 far 0 83 0 - 7.6-21.3 HA ALA 61 - HD3 PRO 412 far 0 90 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.9-2.5 3734=99, 1.8/3733=80, 3728/1.8=80, 3.0/3732=71...(10) HA3 GLY 110 - HD2 PRO 412 far 0 65 0 - 5.9-21.5 HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.8-7.1 HB2 SER 111 - HD2 PRO 412 far 0 100 0 - 7.9-18.1 HA ALA 61 - HD2 PRO 412 far 0 98 0 - 8.5-17.3 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.5 3.8=100 HA SER 111 - HD3 PRO 412 far 0 99 0 - 7.3-17.4 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 3.8=100 HA SER 111 - HD2 PRO 412 far 0 100 0 - 5.8-17.9 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.4-4.7 3732/2.3=86, 3730/2.3=85, 3767/1.8=68, 5.7=65...(13) HA SER 111 - HG3 PRO 412 far 2 90 3 - 5.2-15.4 Violated in 0 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.4-4.8 3732/2.3=95, 3730/2.3=93, 3766/1.8=65, 5.7=62...(14) HA SER 111 - HG2 PRO 412 far 0 100 0 - 6.4-15.7 Violated in 0 structures by 0.00 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 11 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 3.3-3.7 3733=96, 1.8/3734=79, 3.0/3732=70, ~3728=56...(13) HA GLN 91 - HD2 PRO 412 far 7 93 8 - 3.8-19.0 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 5.5-14.5 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 6.3-11.0 HA PRO 112 - HD2 PRO 412 far 0 100 0 - 6.8-14.7 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 6.9-12.2 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 7.4-11.3 HB3 SER 111 - HD2 PRO 412 far 0 97 0 - 8.4-19.3 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 8.5-14.1 HA GLN 105 - HD2 PRO 412 far 0 97 0 - 9.5-24.4 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 11 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 85 97 88 100 4.4-4.7 3733/1.8=79, 1.8/3762=69, 3.0/3730=64, 4.9=63...(12) HA GLN 91 - HD3 PRO 412 far 7 93 8 - 3.9-17.4 HA PHE 92 - HD3 PRO 112 far 2 98 3 - 4.7-10.3 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 5.3-10.8 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 5.6-13.1 HA PRO 112 - HD3 PRO 412 far 0 100 0 - 7.3-14.3 HB3 SER 111 - HD3 PRO 412 far 0 97 0 - 7.8-18.5 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 7.9-11.0 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 8.0-14.7 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HD2 PRO 412 far 0 100 0 - 6.9-14.3 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 5.03 A increased from 4.47 A): 1 out of 5 assignments used, quality = 0.63: HB2 GLU 113 + HD2 PRO 112 OK 63 65 100 97 4.0-5.0 1268/549=84, 8.0=25, 8.6/3763=20, 8.6/3733=20...(9) HB2 GLU 113 - HD2 PRO 412 far 5 65 8 - 5.2-16.9 HB2 GLN 101 - HD2 PRO 412 far 0 95 0 - 8.5-20.6 HG3 GLN 101 - HD2 PRO 412 far 0 98 0 - 8.7-22.0 HB3 PRO 97 - HD2 PRO 412 far 0 98 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 9 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 112 - HD2 PRO 412 far 0 100 0 - 6.1-13.7 HG2 GLN 91 - HD2 PRO 412 far 0 97 0 - 7.4-16.5 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 7.7-13.3 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 7.8-13.5 HG LEU 86 - HD2 PRO 412 far 0 81 0 - 7.8-19.6 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.6-11.9 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 9.0-12.7 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 1 out of 10 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 - HD2 PRO 412 far 4 85 5 - 4.2-16.1 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 5.3-6.1 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.2-6.8 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 6.4-13.1 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 8.0-11.2 HG LEU 96 - HD2 PRO 412 far 0 71 0 - 8.2-17.6 HB3 PRO 109 - HD2 PRO 412 far 0 95 0 - 8.3-20.2 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 8.7-13.8 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 2.2-4.3 3.1/3775=77, ~3758=71, 3754/1.8=66, ~3776=63...(9) HB3 LEU 62 + HD2 PRO 112 OK 41 92 45 100 4.6-8.5 ~3779=58, ~3747=56, ~4210=52, ~2266=52...(21) HB3 LEU 89 - HD2 PRO 412 far 2 100 3 - 5.2-16.1 HB3 LEU 86 - HD2 PRO 412 far 0 98 0 - 6.2-19.8 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 6.4-11.2 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 6.9-11.7 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.68: QD1 LEU 89 + HD2 PRO 112 OK 68 68 100 100 2.1-4.6 3753/1.8=82, ~3776=66, 3737/3732=66, 1264/4.8=55...(13) QD1 LEU 89 - HD2 PRO 412 lone 0 68 33 2 2.3-15.7 QD2 LEU 93 - HD2 PRO 412 far 0 99 0 - 5.4-16.5 QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.5-10.0 Violated in 7 structures by 0.03 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.60: QD2 LEU 89 + HG3 PRO 112 OK 60 90 70 95 2.6-4.7 3744/3.8=40, ~3753=25, 3793/2.3=24, 3795/2.3=24...(14) QD1 LEU 65 - HG3 PRO 112 far 3 100 3 - 3.7-7.6 QD2 LEU 89 - HG3 PRO 412 lone 0 90 40 1 1.5-11.4 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 5.1-8.3 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 5.7-10.3 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 6.8-10.8 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 7.3-10.8 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 9.5-12.6 Violated in 16 structures by 0.52 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 4.56 A increased from 3.65 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 1.5-4.7 3789/1.8=85, 3796/2.3=84, 3794/2.3=84, 2.1/3778=80...(16) QD1 LEU 93 - HG3 PRO 412 poor 14 60 23 - 3.8-15.3 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 5.4-14.2 QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 5.4-8.6 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 5.6-10.0 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 6.3-9.6 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 7.7-9.8 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.0-10.4 HB3 LEU 96 - HG3 PRO 412 far 0 93 0 - 8.5-19.0 QD1 ILE 100 - HG3 PRO 412 far 0 68 0 - 9.0-14.4 QD1 LEU 118 - HG3 PRO 412 far 0 68 0 - 9.0-16.0 Violated in 4 structures by 0.02 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.49: QG2 VAL 88 + HG3 PRO 112 OK 49 99 50 100 2.8-6.1 3149/1.8=91, 2.1/3777=66, ~3789=51, ~3796=49...(12) QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 6.2-9.1 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 7.5-10.8 QG1 VAL 119 - HG3 PRO 412 far 0 68 0 - 8.8-13.2 Violated in 17 structures by 0.94 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 1 out of 8 assignments used, quality = 0.22: HG LEU 62 + HG3 PRO 112 OK 22 63 35 100 3.4-7.1 2.1/3747=71, ~4210=50, ~2266=49, ~3792=45...(23) HB3 LEU 65 - HG3 PRO 112 far 9 90 10 - 4.1-10.3 HB3 LEU 93 - HG3 PRO 412 far 5 100 5 - 3.9-18.9 HG LEU 62 - HG3 PRO 412 far 0 63 0 - 5.9-9.9 HB3 LEU 86 - HG3 PRO 412 far 0 65 0 - 6.0-17.5 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 6.3-11.8 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 7.5-11.7 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 8.6-13.4 Violated in 17 structures by 1.55 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 17 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 14 96 15 - 4.1-5.9 HA3 GLY 94 - HG3 PRO 412 far 2 78 3 - 3.2-20.4 HD3 PRO 112 - HG3 PRO 412 far 0 100 0 - 4.3-13.1 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 4.9-12.3 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 4.9-9.8 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 5.1-8.2 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 5.3-11.7 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 7.2-12.2 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 7.8-19.9 HA ARG 48 - HG3 PRO 112 far 0 73 0 - 8.4-15.2 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.9-9.2 HD2 PRO 97 - HG3 PRO 412 far 0 99 0 - 9.1-19.3 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 9.3-11.7 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 9.5-14.6 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 9.7-14.2 HD3 PRO 58 - HG3 PRO 412 far 0 100 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 4 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 0 100 0 - 6.1-13.7 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 6.5-16.0 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 8.8-13.7 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 + HG2 PRO 112 OK 42 96 45 99 4.1-5.9 2.9/3812=48, ~549=35, ~3814=33, 3837/3750=30...(15) HA3 GLY 94 - HG2 PRO 412 far 2 78 3 - 4.5-19.8 HA LEU 62 - HG2 PRO 112 far 2 60 3 - 4.4-7.5 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 5.1-13.5 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 5.4-9.3 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 5.5-13.1 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 6.3-10.7 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 7.2-13.2 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.9-9.3 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 9.2-15.9 HA2 GLY 110 - HG2 PRO 412 far 0 98 0 - 9.2-20.2 HD3 PRO 58 - HG2 PRO 412 far 0 100 0 - 9.4-16.6 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 9.8-13.0 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 HA GLN 64 - HG2 PRO 412 far 0 93 0 - 5.6-16.0 HD2 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.9-14.3 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 7.9-13.1 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 15 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 far 4 81 5 - 4.1-6.6 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.2-8.0 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 5.6-13.4 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 5.8-15.5 HB2 GLU 60 - HG2 PRO 412 far 0 73 0 - 5.9-17.5 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 6.0-10.6 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 6.3-14.7 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.4-10.9 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 7.2-12.5 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.0-10.5 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 8.4-10.9 HG2 PRO 109 - HG2 PRO 412 far 0 100 0 - 9.0-19.2 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 9.5-16.0 HB3 PRO 58 - HG2 PRO 412 far 0 65 0 - 9.7-12.9 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 10 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 112 far 0 85 0 - 4.8-7.0 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 4.9-11.3 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 6.2-9.5 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 6.2-14.7 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 6.8-13.2 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.3-8.7 HG LEU 96 - HG2 PRO 412 far 0 71 0 - 8.5-17.4 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 8.6-15.6 HB3 PRO 109 - HG2 PRO 412 far 0 95 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 5.1-15.5 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 5.6-12.1 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 5.7-11.6 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 6.3-11.8 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 6.8-18.6 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 7.3-15.3 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 8.5-11.6 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 8.8-11.7 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 = 0.70: HB3 LEU 89 + HG2 PRO 112 OK 70 71 100 99 2.3-4.7 ~3776=51, ~3758=46, 3.9/3811=45, ~3753=36...(12) HB3 LEU 65 - HG2 PRO 112 far 7 98 8 - 4.5-9.2 HB3 LEU 93 - HG2 PRO 412 far 2 97 3 - 4.6-18.3 HB3 LEU 89 - HG2 PRO 412 far 2 71 3 - 3.3-14.3 HB3 LEU 86 - HG2 PRO 412 far 0 83 0 - 5.1-18.2 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 7.0-11.5 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.7-11.1 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 8.5-14.4 Violated in 5 structures by 0.05 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 5.30 A increased from 4.99 A): 1 out of 3 assignments used, quality = 0.94: QG2 VAL 88 + HG2 PRO 112 OK 94 99 95 100 2.3-6.1 3149=99, 3778/1.8=97, 2.1/3789=95, ~3796=72...(11) QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 5.9-9.6 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 7.5-10.5 Violated in 3 structures by 0.06 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 9 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.6-4.2 2.1/3149=88, 3796/2.3=77, 3794/2.3=76, 3777/1.8=70...(13) QD1 LEU 93 - HG2 PRO 412 far 2 60 3 - 4.7-15.4 QD2 LEU 86 - HG2 PRO 412 far 0 90 0 - 5.5-14.5 QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 5.6-9.3 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 5.7-9.6 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.3-8.6 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.3-10.2 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.3-9.7 HB3 LEU 96 - HG2 PRO 412 far 0 93 0 - 9.9-18.6 Violated in 1 structures by 0.02 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 1 out of 9 assignments used, quality = 0.20: QD1 LEU 65 + HG2 PRO 112 OK 20 92 30 73 3.6-7.9 2261/3749=39, 3795/2.3=27, 3793/2.3=25, 1132/3811=18 QD1 LEU 87 - HG2 PRO 112 far 6 60 10 - 4.3-9.2 QD1 LEU 65 - HG2 PRO 412 far 0 92 0 - 5.8-10.8 QD2 LEU 93 - HG2 PRO 412 far 0 60 0 - 6.0-15.1 QD1 LEU 87 - HG2 PRO 412 far 0 60 0 - 6.2-11.0 QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.8-9.9 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 7.7-10.5 QD1 LEU 84 - HG2 PRO 412 far 0 60 0 - 9.2-13.0 HG LEU 73 - HG2 PRO 112 far 0 76 0 - 9.7-14.6 Violated in 17 structures by 1.05 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.72 A increased from 4.19 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 1.8-4.6 3792/1.8=91, ~4210=72, ~2266=71, 2.1/3751=64...(31) QD1 LEU 62 + HB3 PRO 412 OK 34 96 38 96 2.9-7.2 ~4264=66, ~4268=58, 2.1/3751=20, 3745/2.3=17...(13) Violated in 0 structures by 0.00 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 1.8-3.6 2.1/2266=81, 3745/2.3=46, 3791/1.8=41, 4303=41...(31) QD1 LEU 62 - HB2 PRO 412 far 11 85 13 - 3.6-7.0 Violated in 1 structures by 0.01 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.33 A increased from 4.08 A): 2 out of 8 assignments used, quality = 0.95: QD2 LEU 89 + HB2 PRO 112 OK 88 90 98 100 1.6-4.8 3744/2.3=89, 3776/2.3=89, 3795/1.8=45, ~3753=38...(16) QD1 LEU 65 + HB2 PRO 112 OK 58 100 65 90 3.4-6.1 3790/2.3=54, 2361/2266=45, 3795/1.8=33, 2361/4264=15...(9) QD1 LEU 65 - HB2 PRO 412 far 3 100 3 - 4.5-9.2 QD2 LEU 89 - HB2 PRO 412 lone 2 90 40 5 2.4-11.0 3200/152=4 QD2 LEU 45 - HB3 PRO 38 far 1 57 3 - 4.6-9.9 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.3-8.9 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 7.6-11.5 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 15 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 2.0-4.1 3796/1.8=76, 3789/2.3=61, 3777/2.3=55, 2262/2266=53...(20) QD1 LEU 93 - HB2 PRO 412 far 9 60 15 - 3.8-14.1 QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 4.7-8.5 QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 5.2-7.9 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.0-10.7 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 7.0-14.1 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.1-9.4 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 7.2-8.9 HB3 LEU 96 - HB2 PRO 412 far 0 93 0 - 7.4-17.1 QD1 ILE 100 - HB2 PRO 412 far 0 68 0 - 8.6-13.1 QG1 VAL 77 - HB3 PRO 338 far 0 86 0 - 8.6-18.4 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 8.7-13.4 QD1 LEU 118 - HB2 PRO 412 far 0 68 0 - 9.3-14.3 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 9.4-12.8 QG2 VAL 77 - HB3 PRO 38 far 0 66 0 - 9.9-14.3 Violated in 3 structures by 0.01 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 7 assignments used, quality = 0.97: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 1.6-4.3 3744/2.3=89, 3776/2.3=88, 3793/1.8=45, ~3753=37...(17) QD1 LEU 65 + HB3 PRO 112 OK 66 100 75 88 2.8-6.4 3790/2.3=53, 3793/1.8=30, 2361/3751=27, 1170/1166=24...(8) QD2 LEU 89 - HB3 PRO 412 far 14 90 15 - 3.9-11.0 QD1 LEU 65 - HB3 PRO 412 far 0 100 0 - 5.2-8.6 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 5.2-8.2 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 7.7-10.3 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 13 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.8-3.5 3794/1.8=74, 3789/2.3=60, 3777/2.3=54, ~3149=45...(20) QD1 LEU 93 - HB3 PRO 412 far 2 60 3 - 4.2-14.8 QD1 LEU 93 - HB3 PRO 112 far 2 60 3 - 4.4-7.9 QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 5.1-7.6 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.0-9.9 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 6.7-9.5 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 7.0-9.2 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 7.4-13.9 HB3 LEU 96 - HB3 PRO 412 far 0 93 0 - 8.1-16.3 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 8.4-13.4 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 8.7-12.5 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 9.6-14.9 QD1 ILE 100 - HB3 PRO 412 far 0 68 0 - 9.7-13.3 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 9 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 4.2-13.9 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 5.7-9.8 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.8-10.3 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 7.4-11.6 HG LEU 86 - HB2 PRO 412 far 0 81 0 - 8.6-18.8 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 9.1-14.7 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 9.1-13.4 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 13 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 PRO 412 far 7 89 8 - 2.9-16.3 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.0-8.1 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.0-9.7 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 5.2-9.2 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 5.3-13.0 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.4-6.3 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 5.9-11.4 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 6.9-10.3 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.1-8.8 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.2-9.8 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 8.4-14.5 HB3 PRO 109 - HB2 PRO 412 far 0 65 0 - 8.8-16.3 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 112 - HB3 PRO 412 far 0 100 0 - 6.4-13.1 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 8.2-16.1 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 8.7-11.7 HA PHE 50 - HB3 PRO 112 far 0 99 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 2 out of 16 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 + HB3 PRO 112 OK 24 60 48 85 3.4-5.8 3.9/3751=38, 3.9/3791=33, 4202/3796=22, 2368/3795=11...(13) HA GLU 113 - HB3 PRO 112 far 7 96 8 - 3.9-5.5 HA GLU 113 - HB3 PRO 412 far 5 96 5 - 4.1-12.3 HA3 GLY 94 - HB3 PRO 412 far 4 78 5 - 4.2-17.6 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 5.9-9.6 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 6.9-10.6 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 7.0-12.8 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 7.3-13.1 HD3 PRO 58 - HB3 PRO 412 far 0 100 0 - 7.9-15.3 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 7.9-11.5 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 8.5-13.9 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.7-9.4 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 8.9-11.7 HA ARG 48 - HB3 PRO 412 far 0 73 0 - 9.8-17.1 HD2 PRO 97 - HB3 PRO 412 far 0 99 0 - 9.8-16.9 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 16 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 85 96 90 99 3.8-4.6 4.9=52, 3837/3792=41, 3.6/3807=35, ~3814=29...(16) HA LEU 62 + HB2 PRO 112 OK 24 60 45 89 3.2-6.2 3.9/2266=52, 3.9/3792=47, 4202/3794=19, 3800/1.8=13...(11) HA3 GLY 94 - HB2 PRO 412 far 4 78 5 - 3.7-18.5 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 5.1-11.2 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.5-12.3 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 5.9-10.1 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 6.0-11.2 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 7.3-14.0 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 7.5-12.9 HD2 PRO 97 - HB2 PRO 412 far 0 99 0 - 8.9-17.5 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 8.9-12.2 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.0-10.1 HA2 GLY 110 - HB2 PRO 412 far 0 98 0 - 9.2-18.8 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 9.8-11.5 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 7.0-15.3 HD2 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.3-12.9 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 8.2-12.2 HA PHE 50 - HB2 PRO 112 far 0 99 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 6 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 3.2-4.3 535/3.5=85, 534/3804=76, 1279/3744=65, 3807/2.3=54...(13) H ALA 61 - HA PRO 412 far 0 63 0 - 6.5-14.1 H GLU 114 - HA PRO 412 far 0 96 0 - 6.5-14.8 H ALA 61 - HA PRO 112 far 0 63 0 - 6.8-10.5 H LEU 118 - HA PRO 112 far 0 90 0 - 6.9-8.6 H LEU 118 - HA PRO 412 far 0 90 0 - 8.7-16.3 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 = 0.95: H ALA 115 + HA PRO 112 OK 95 98 98 99 2.7-4.3 1287/3744=66, 2.9/3742=55, 565/3805=49, 543/3.5=46...(12) H ALA 115 - HA PRO 412 far 0 98 0 - 7.0-15.0 H VAL 104 - HA PRO 112 far 0 97 0 - 9.6-13.2 Violated in 2 structures by 0.04 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.76: H ALA 116 + HA PRO 112 OK 76 81 98 97 2.6-4.3 565/3804=54, 3.6/3742=50, 544/3.5=37, 978/3745=30...(10) H LEU 89 - HA PRO 112 far 4 85 5 - 4.8-7.1 H ALA 116 - HA PRO 412 far 0 81 0 - 5.2-12.8 H LEU 89 - HA PRO 412 far 0 85 0 - 7.9-14.2 Violated in 5 structures by 0.12 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 1 out of 5 assignments used, quality = 0.99: H GLU 114 + HB2 PRO 112 OK 99 99 100 100 4.4-5.4 535/3.7=89, 3803/2.3=57, 1280/6.2=51, 3828/6.2=48...(11) H ALA 43 - HB3 PRO 38 poor 19 59 33 - 4.7-6.6 H GLU 114 - HB2 PRO 412 far 0 99 0 - 8.1-13.5 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.6-10.0 HE21 GLN 71 - HB3 PRO 338 far 0 48 0 - 9.3-27.1 Violated in 2 structures by 0.03 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 2.5-4.0 3.7=100 H GLU 113 - HB3 PRO 412 far 2 93 3 - 5.0-11.7 H VAL 88 - HB3 PRO 112 far 0 89 0 - 5.3-7.7 H VAL 88 - HB3 PRO 412 far 0 89 0 - 7.6-13.0 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.8-8.7 H GLY 110 - HB3 PRO 412 far 0 73 0 - 9.6-18.3 Violated in 1 structures by 0.01 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.1-3.6 3.5=100 H GLU 113 - HA PRO 412 far 14 93 15 - 4.6-13.1 H GLY 110 - HA PRO 112 far 0 73 0 - 6.2-7.0 H VAL 88 - HA PRO 112 far 0 89 0 - 7.4-9.6 H GLY 110 - HA PRO 412 far 0 73 0 - 8.1-19.4 H VAL 88 - HA PRO 412 far 0 89 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 2.4-3.8 3.7=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 5.3-8.8 H GLU 113 - HB2 PRO 412 far 0 93 0 - 6.1-11.5 H VAL 88 - HB2 PRO 412 far 0 89 0 - 7.0-13.1 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.0-9.4 H GLY 110 - HB2 PRO 412 far 0 73 0 - 8.2-17.5 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.96 A increased from 4.67 A): 1 out of 8 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 2.5-5.4 4.1/3149=73, 3.9/3787=65, 3813/1.8=64, 4.1/3789=64...(8) H LEU 89 - HG2 PRO 412 far 12 100 13 - 4.7-12.8 H ALA 116 - HG2 PRO 112 far 0 100 0 - 5.8-7.5 H LEU 68 - HG2 PRO 112 far 0 100 0 - 8.0-13.2 H GLN 59 - HG2 PRO 412 far 0 85 0 - 8.2-14.6 H ALA 116 - HG2 PRO 412 far 0 100 0 - 8.6-13.8 H GLN 59 - HG2 PRO 112 far 0 85 0 - 8.7-11.5 H LEU 68 - HG2 PRO 412 far 0 100 0 - 9.5-16.8 Violated in 2 structures by 0.03 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-3.7 549/2.3=84, 5.0=83, 3814/1.8=80, 3816/2.3=65...(18) H VAL 88 - HG2 PRO 112 far 9 89 10 - 4.3-7.9 H VAL 88 - HG2 PRO 412 far 0 89 0 - 6.4-13.8 H GLU 113 - HG2 PRO 412 far 0 93 0 - 7.3-13.1 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.2-9.2 H GLY 110 - HG2 PRO 412 far 0 73 0 - 8.8-19.1 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 5.50 A increased from 4.67 A): 1 out of 8 assignments used, quality = 0.93: H LEU 89 + HG3 PRO 112 OK 93 97 95 100 2.3-6.0 1129/1.8=88, 4.7/3776=78, 4.1/3778=75, 4.1/3777=71...(9) H ALA 116 - HG3 PRO 112 far 12 96 13 - 5.9-7.7 H LEU 89 - HG3 PRO 412 lone 0 97 28 1 4.9-12.3 H LEU 68 - HG3 PRO 112 far 0 100 0 - 8.0-14.4 H ALA 116 - HG3 PRO 412 far 0 96 0 - 8.0-13.5 H GLN 59 - HG3 PRO 412 far 0 63 0 - 8.2-13.7 H GLN 59 - HG3 PRO 112 far 0 63 0 - 8.9-11.3 H LEU 68 - HG3 PRO 412 far 0 100 0 - 9.7-16.0 Violated in 7 structures by 0.12 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.7-3.7 549/2.3=84, 5.0=82, 3812/1.8=78, 3816/2.3=64...(18) H VAL 88 - HG3 PRO 112 far 9 89 10 - 4.3-8.9 H VAL 88 - HG3 PRO 412 far 0 89 0 - 6.2-13.7 H GLU 113 - HG3 PRO 412 far 0 93 0 - 6.4-12.4 H GLY 110 - HG3 PRO 412 far 0 73 0 - 7.1-19.0 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.4-9.1 Violated in 1 structures by 0.02 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-3.0 549=92, 3814/2.3=79, 3812/2.3=78, 3816/1.8=76...(14) H VAL 88 - HD2 PRO 112 far 0 89 0 - 5.6-9.7 H GLU 113 - HD2 PRO 412 far 0 93 0 - 6.3-15.0 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.5-7.4 H GLY 110 - HD2 PRO 412 far 0 73 0 - 7.3-21.3 H VAL 88 - HD2 PRO 412 far 0 89 0 - 8.0-15.2 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-4.0 549/1.8=93, 3814/2.3=82, 3812/2.3=82, 5.6=75...(15) H GLU 113 - HD3 PRO 412 far 9 93 10 - 4.8-14.2 H VAL 88 - HD3 PRO 112 far 9 89 10 - 4.7-8.4 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.3-7.1 H VAL 88 - HD3 PRO 412 far 0 89 0 - 8.6-14.6 H GLY 110 - HD3 PRO 412 far 0 73 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 5.16 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 4.1-4.9 4.9=100 H GLU 114 - HG2 GLU 413 far 9 93 10 - 5.1-15.6 H GLU 85 - HG2 GLU 413 far 0 60 0 - 7.2-16.9 H LEU 118 - HG2 GLU 413 far 0 97 0 - 7.2-18.0 H GLU 85 - HG2 GLU 113 far 0 60 0 - 8.1-13.5 H LEU 118 - HG2 GLU 113 far 0 97 0 - 8.8-10.4 Violated in 5 structures by 0.06 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.8-3.4 1266=86, 3820/1.8=72, 1268/3.0=72, 2.9/1429=68...(20) H GLU 113 - HG2 GLU 413 far 0 93 0 - 4.9-13.6 H GLY 110 - HG2 GLU 413 far 0 73 0 - 5.3-19.5 H VAL 88 - HG2 GLU 413 far 0 89 0 - 6.0-15.7 H VAL 88 - HG2 GLU 113 far 0 89 0 - 7.9-12.2 H GLY 110 - HG2 GLU 113 far 0 73 0 - 8.8-11.2 Violated in 1 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.50 A increased from 4.40 A): 1 out of 6 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 3.7-5.3 4.9=100 H GLU 114 - HG3 GLU 413 poor 19 93 20 - 4.4-15.9 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.6-10.2 H LEU 118 - HG3 GLU 413 far 0 97 0 - 7.7-18.1 H GLU 85 - HG3 GLU 413 far 0 60 0 - 8.1-18.0 H GLU 85 - HG3 GLU 113 far 0 60 0 - 8.9-13.5 Violated in 5 structures by 0.05 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 1.5-4.2 1267=100, 1266/1.8=84, 1268/3.0=78, 2.9/1431=71...(19) H GLU 113 - HG3 GLU 413 far 7 100 8 - 3.6-14.1 H GLY 110 - HG3 GLU 413 far 0 92 0 - 4.8-20.6 H VAL 88 - HG3 GLU 413 far 0 68 0 - 4.9-16.9 H VAL 88 - HG3 GLU 113 far 0 68 0 - 7.9-12.8 H GLY 110 - HG3 GLU 113 far 0 92 0 - 8.6-11.6 Violated in 3 structures by 0.04 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 2 out of 9 assignments used, quality = 0.95: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.7-2.9 2.9=100 H VAL 88 + HA ARG 66 OK 21 46 53 88 3.4-5.3 1121/4234=55, 4.0/3845=32, 1116/2541=21, 5.0/4226=19...(9) H VAL 88 - HA ARG 366 far 3 46 8 - 3.2-11.5 H GLY 110 - HA GLU 413 far 0 73 0 - 4.4-19.0 H GLU 113 - HA GLU 413 far 0 93 0 - 5.7-13.8 H GLU 113 - HA ARG 66 far 0 49 0 - 6.9-12.1 H VAL 88 - HA GLU 413 far 0 89 0 - 7.7-16.5 H GLY 110 - HA GLU 113 far 0 73 0 - 7.8-10.3 H VAL 88 - HA GLU 113 far 0 89 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 2.9-3.5 3.6=100 H GLU 114 - HA GLU 413 far 0 99 0 - 5.7-15.4 H LEU 118 - HA GLU 113 far 0 100 0 - 6.4-7.9 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.1-8.7 H GLN 82 - HA ARG 66 far 0 49 0 - 7.4-13.2 H LEU 118 - HA GLU 413 far 0 100 0 - 8.1-16.6 H GLU 114 - HA ARG 66 far 0 56 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 12 assignments used, quality = 0.69: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.1-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 30 34 90 97 2.3-5.3 316/4234=44, 91/4158=34, 311/2541=27, 315/6.1=24...(15) HH2 TRP 72 - HA ARG 366 poor 13 57 48 47 2.2-15.3 3090/4226=16, 3090/4226=11, 2437/2.5=6, 2475/5.3=5...(12) QE PHE 47 - HA ARG 366 poor 12 34 35 - 2.4-11.9 HZ2 TRP 72 - HA ARG 366 poor 7 28 25 - 3.7-17.5 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 5.2-8.8 H GLU 67 - HA ARG 366 far 0 56 0 - 6.1-11.3 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 7.4-10.7 H GLU 67 - HA GLU 113 far 0 99 0 - 7.8-14.6 QE PHE 47 - HA GLU 113 far 0 71 0 - 8.9-12.9 H GLU 67 - HA GLU 413 far 0 99 0 - 9.4-15.9 QE PHE 47 - HA GLU 413 far 0 71 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.35 A increased from 4.09 A): 2 out of 9 assignments used, quality = 0.87: H ALA 116 + HA GLU 113 OK 80 81 100 100 3.5-4.6 2.9/3842=79, 978/3837=40, 975=39, 533/575=38...(17) H LEU 68 + HA ARG 66 OK 31 49 65 98 3.8-5.2 217/3.6=68, 959/4158=51, 6.5=31, 973/5.3=29...(12) H LEU 89 - HA ARG 66 poor 10 43 23 - 4.3-7.2 H ALA 116 - HA GLU 413 far 4 81 5 - 4.5-12.8 H LEU 89 - HA ARG 366 far 0 43 0 - 6.0-12.1 H LEU 89 - HA GLU 413 far 0 85 0 - 6.4-15.6 H LEU 89 - HA GLU 113 far 0 85 0 - 7.8-10.0 H LEU 68 - HA ARG 366 far 0 49 0 - 8.6-12.1 H LEU 68 - HA GLU 113 far 0 93 0 - 9.8-16.3 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 2.5-2.9 3.0=100 H ARG 66 - HA GLU 113 far 0 98 0 - 6.3-12.1 H ARG 66 - HA ARG 366 far 0 54 0 - 6.4-10.2 H GLU 81 - HA ARG 66 far 0 37 0 - 7.2-13.9 H ARG 66 - HA GLU 413 far 0 98 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 4.26 A increased from 3.79 A): 2 out of 17 assignments used, quality = 0.87: H GLU 114 + HB3 GLU 113 OK 76 76 100 100 3.0-4.4 4.2=100 H GLN 82 + HB3 GLU 81 OK 47 47 100 99 3.2-4.3 4.6=78, 2914/2.9=64, 335/4.0=60, 2911/2.9=45...(11) H GLU 85 - HB3 GLU 81 far 6 33 18 - 3.4-6.4 H GLU 114 - HB3 GLU 413 far 2 76 3 - 4.8-17.2 H GLN 82 - HB2 ARG 74 far 2 75 3 - 4.2-11.1 HE21 GLN 71 - HB3 GLU 381 far 1 43 3 - 3.5-22.4 H GLU 85 - HB2 ARG 74 far 0 56 0 - 5.6-11.6 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 6.4-12.2 H LEU 118 - HB3 GLU 413 far 0 85 0 - 7.1-18.6 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.3-9.4 H GLN 82 - HB3 GLU 381 far 0 47 0 - 7.3-19.8 H GLU 85 - HB3 GLU 381 far 0 33 0 - 7.7-17.3 H ALA 43 - HB2 ARG 74 far 0 73 0 - 8.5-11.4 HE21 GLN 71 - HB3 GLU 81 far 0 43 0 - 8.8-20.0 H ALA 42 - HB2 ARG 74 far 0 50 0 - 9.4-13.1 H GLU 114 - HB3 GLU 81 far 0 30 0 - 9.7-15.4 H GLU 85 - HB3 GLU 413 far 0 83 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.1-3.6 1268/1.8=88, 4.0=82, 1266/3.0=56, 535/1280=56...(21) H GLY 110 - HB3 GLU 413 lone 0 92 23 1 3.0-20.9 H GLU 113 - HB3 GLU 413 far 0 100 0 - 4.9-15.4 H VAL 88 - HB3 GLU 413 far 0 68 0 - 7.5-18.3 H VAL 88 - HB2 ARG 74 far 0 44 0 - 7.8-13.5 H GLU 113 - HB3 GLU 81 far 0 46 0 - 7.9-14.5 H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.2-11.8 H GLY 110 - HB3 GLU 113 far 0 92 0 - 8.6-11.0 Violated in 1 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 1 out of 16 assignments used, quality = 0.90: H GLU 114 + HB2 GLU 113 OK 90 93 98 99 2.6-3.5 1280/1.8=75, 4.2=65, 535/4.0=43, 4.9/495=22...(13) H GLN 82 - HB2 GLU 81 far 3 65 5 - 4.0-4.6 HE21 GLN 71 - HB2 GLU 381 far 1 49 3 - 1.8-21.9 H GLU 85 - HB2 GLU 81 far 1 33 3 - 4.2-6.9 H LEU 118 - QB GLU 399 far 0 54 0 - 5.0-18.9 H GLU 114 - HB2 GLU 413 far 0 93 0 - 5.4-17.9 H GLN 82 - HB2 GLU 381 far 0 65 0 - 5.8-18.7 H GLU 85 - HB2 GLU 381 far 0 33 0 - 6.4-16.3 HE21 GLN 71 - HB2 GLU 81 far 0 49 0 - 7.1-19.9 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.8-8.9 H GLU 85 - HB2 GLU 113 far 0 60 0 - 8.8-12.9 H LEU 118 - HB2 GLU 413 far 0 97 0 - 8.9-19.6 H GLU 85 - HB2 GLU 413 far 0 60 0 - 9.0-19.6 H ALA 43 - HB2 GLU 381 far 0 56 0 - 9.6-26.1 H GLU 114 - HB2 GLU 81 far 0 57 0 - 9.8-15.7 H GLU 114 - QB GLU 399 far 0 50 0 - 9.9-21.0 Violated in 8 structures by 0.10 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 9 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-3.0 4.0=83, 3827/1.8=71, 1266/3.0=53, 3820/3.0=49...(20) H GLY 110 - HB2 GLU 413 far 11 73 15 - 3.9-21.2 H GLU 113 - HB2 GLU 413 far 0 93 0 - 5.0-16.2 H VAL 88 - HB2 GLU 413 far 0 89 0 - 6.4-17.9 H GLY 110 - HB2 GLU 113 far 0 73 0 - 7.5-9.6 H GLU 113 - HB2 GLU 81 far 0 57 0 - 7.8-14.6 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.4-12.0 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.1-13.2 H VAL 88 - HB2 GLU 381 far 0 53 0 - 9.3-15.7 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.2-3.6 4.0=96, 3831/1.8=73, 1051/2.9=59, 1052/2.9=43...(14) H GLU 81 - HB2 ARG 74 far 0 64 0 - 4.7-11.6 H ARG 66 - HB3 GLU 113 far 0 89 0 - 5.9-13.7 H ARG 66 - HB3 GLU 81 far 0 37 0 - 6.9-16.6 H ARG 66 - HB2 ARG 74 far 0 61 0 - 8.1-15.0 H ARG 66 - HB3 GLU 413 far 0 89 0 - 9.0-16.1 H GLU 81 - HB3 GLU 381 far 0 39 0 - 9.6-20.1 H ARG 66 - HB3 GLU 381 far 0 37 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.7-3.6 4.0=95, 3830/1.8=72, 1051/2.9=49, 1052/2.9=35...(12) H ARG 66 - HB2 GLU 113 far 0 98 0 - 6.5-13.8 H ARG 66 - HB2 GLU 81 far 0 63 0 - 6.9-16.4 H GLU 81 - HB2 GLU 381 far 0 43 0 - 8.3-19.1 H ARG 66 - HB2 GLU 381 far 0 63 0 - 9.4-17.7 H ARG 66 - HB2 GLU 413 far 0 98 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 5.26 A increased from 4.95 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + HG2 GLU 113 OK 99 99 100 100 2.3-5.1 3837/1429=80, 2307/3818=62, 2.1/3833=59, 3835/1.8=57...(20) QD1 LEU 62 + HG2 GLU 413 OK 26 99 38 70 1.9-9.3 2.1/3833=21, 2.1/3840=16, 3835/1.8=16, ~3834=14...(10) Violated in 1 structures by 0.00 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG2 GLU 113 OK 100 100 100 100 2.9-5.0 2.1/3832=60, 1275/1266=59, 2.1/3840=55, 3834/1.8=54...(21) QD2 LEU 62 + HG2 GLU 413 OK 35 100 45 78 2.6-8.3 3834/1.8=17, 2.1/3832=16, 4211=16, 2.1/3840=15...(14) Violated in 0 structures by 0.00 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 5.50 A increased from 4.95 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 62 + HG3 GLU 113 OK 95 95 100 100 2.9-5.6 1275/1267=68, 3833/1.8=62, 2.1/3835=62, 4156/1431=56...(16) QD2 LEU 62 + HG3 GLU 413 OK 30 95 45 70 2.8-9.1 3833/1.8=22, 2.1/3835=17, 3836/491=16, ~3832=13...(9) Violated in 0 structures by 0.00 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 5.50 A increased from 4.54 A): 2 out of 2 assignments used, quality = 0.88: QD1 LEU 62 + HG3 GLU 113 OK 84 89 95 100 3.2-5.5 3837/1431=82, 1619/3839=71, 3832/1.8=66, 1274/1267=64...(17) QD1 LEU 62 + HG3 GLU 413 OK 23 89 38 69 2.2-9.9 2.1/3834=19, 3832/1.8=17, ~3833=17, ~3840=13...(8) Violated in 4 structures by 0.07 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 5.04 A increased from 4.24 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + HA GLU 113 OK 100 100 100 100 3.5-5.1 2.1/3837=95, 1618/3842=76, 1275/2.9=71, 2266/4.9=62...(25) QD2 LEU 62 + HA GLU 413 OK 30 100 45 67 4.4-8.1 2269/4304=15, 3833/1429=15, 3834/1431=12, 3751/5.2=12...(14) QD2 LEU 62 - HA ARG 66 poor 19 57 33 - 5.0-6.8 QD1 LEU 73 - HA ARG 66 poor 12 54 23 - 4.5-7.9 QD1 LEU 73 - HA ARG 366 far 7 54 13 - 4.2-10.3 HB3 ARG 44 - HA ARG 366 far 0 57 0 - 6.0-17.0 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 6.3-11.9 QD2 LEU 62 - HA ARG 366 far 0 57 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 62 + HA GLU 113 OK 96 99 98 100 2.1-3.9 4301/3842=56, 4304=50, 2307/2.9=44, 2.1/4156=37...(25) QD1 LEU 62 - HA GLU 413 far 17 99 18 - 3.4-8.4 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.9-9.3 QD1 LEU 62 - HA ARG 366 far 0 55 0 - 7.3-10.4 Violated in 4 structures by 0.12 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.50 A increased from 4.88 A): 1 out of 6 assignments used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 3.7-5.9 3839/1.8=93, 3842/1429=91, 1271/1266=59, 4301/3832=49...(7) QB ALA 116 - HG2 GLU 413 poor 10 93 30 34 3.6-9.9 1618/3833=16, 4301/3832=13, 4.6/3840=7, 1619/2276=2 HG3 GLN 91 - HG2 GLU 413 far 4 87 5 - 5.4-17.9 QG2 THR 56 - HG2 GLU 413 far 2 78 3 - 5.9-15.2 HG3 GLN 91 - HG2 GLU 113 far 0 87 0 - 8.5-14.3 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 8.8-14.4 Violated in 2 structures by 0.02 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.31: QB ALA 116 + HG3 GLU 113 OK 31 100 33 96 3.8-6.1 3842/1431=70, 3838/1.8=46, 1663/1267=42, 1619/3835=31...(6) QB ALA 116 - HG3 GLU 413 far 17 100 18 - 3.3-10.2 HG3 GLN 91 - HG3 GLU 413 far 0 65 0 - 6.0-18.4 HG3 GLN 91 - HG3 GLU 113 far 0 65 0 - 8.8-14.5 Violated in 17 structures by 0.98 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.54: HG LEU 62 + HG2 GLU 113 OK 54 99 55 98 3.9-6.9 2.1/3832=57, 2.1/3833=55, ~3835=41, ~3834=40...(14) HG LEU 62 - HG2 GLU 413 poor 15 99 28 55 3.4-11.2 2.1/3833=19, 2.1/3832=15, ~3834=13, ~3835=11...(6) QB ALA 115 - HG2 GLU 413 poor 9 99 40 23 1.9-12.7 1678/3833=13, 4.6/3838=4, 2272/3832=3, 1270/1266=1 QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.3-7.4 Violated in 15 structures by 0.85 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.39: QB ALA 63 + HG2 GLU 113 OK 39 100 48 83 3.1-9.9 2.9/896=36, 1696/3.9=32, 5.9/3832=27, 5.9/3833=26...(6) QB ALA 63 - HG2 GLU 413 far 5 100 5 - 1.6-11.6 HB2 LEU 96 - HG2 GLU 413 far 2 100 3 - 3.7-18.8 QB ALA 117 - HG2 GLU 113 far 0 71 0 - 5.7-8.1 QB ALA 117 - HG2 GLU 413 far 0 71 0 - 6.9-14.8 QG ARG 108 - HG2 GLU 413 far 0 85 0 - 8.9-22.8 Violated in 17 structures by 3.22 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 14 assignments used, quality = 0.91: QB ALA 116 + HA GLU 113 OK 91 93 100 97 2.4-3.6 1623=51, 4301/3837=37, 3839/1431=31, 2.9/3824=28...(15) HG3 GLN 91 - HA ARG 366 far 6 44 13 - 2.2-14.3 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 4.0-10.0 QG2 THR 56 - HA GLU 413 far 0 78 0 - 4.1-14.3 QB ALA 116 - HA GLU 413 far 0 93 0 - 4.7-9.1 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 5.5-10.1 HG3 GLN 91 - HA GLU 413 far 0 87 0 - 5.9-18.1 HB2 LEU 73 - HA ARG 366 far 0 57 0 - 6.1-15.6 QG2 THR 56 - HA GLU 113 far 0 78 0 - 7.8-13.3 QB ALA 116 - HA ARG 66 far 0 49 0 - 9.5-11.7 QB ALA 116 - HA ARG 366 far 0 49 0 - 9.9-12.9 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 9.9-14.3 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 8 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 100 1.4-3.9 4234=97, 3145/2.5=46, 2.1/3845=39, 944/3.0=37...(23) QG2 VAL 88 - HA ARG 366 far 0 53 0 - 4.5-7.9 QG1 VAL 119 - HA GLU 413 far 0 63 0 - 5.5-13.0 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.5-7.8 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 6.9-9.1 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 7.5-11.7 Violated in 2 structures by 0.04 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.33 A increased from 4.08 A): 1 out of 24 assignments used, quality = 0.55: QG1 VAL 88 + HA ARG 66 OK 55 58 95 100 2.7-5.2 2.1/4234=96, 3147/2.5=89, 945/3.0=69, 4198/3.4=53...(26) QD1 LEU 93 - HA GLU 413 poor 7 63 38 31 1.3-16.0 3287/5.4=24, 3299/567=4, 6.8/107=2, 2.1/490=1 QD2 LEU 86 - HA ARG 366 far 6 46 13 - 4.5-12.7 QD2 LEU 86 - HA ARG 66 far 6 46 13 - 4.6-7.7 QG1 VAL 88 - HA GLU 113 far 5 100 5 - 4.6-7.5 HB3 LEU 96 - HA GLU 413 far 2 95 3 - 4.5-18.2 QD1 ILE 100 - HA GLU 413 far 0 65 0 - 5.1-13.3 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 5.8-10.1 QG1 VAL 88 - HA ARG 366 far 0 58 0 - 5.9-8.1 QD1 LEU 118 - HA GLU 413 far 0 71 0 - 5.9-14.6 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.2-7.1 QG1 VAL 88 - HA GLU 413 far 0 100 0 - 6.3-10.8 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 7.1-15.4 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.3-8.2 QD2 LEU 86 - HA GLU 413 far 0 89 0 - 7.7-17.4 QG2 ILE 100 - HA GLU 413 far 0 99 0 - 7.8-16.0 QG2 VAL 77 - HA ARG 366 far 0 40 0 - 8.0-15.1 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 8.1-12.1 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.1-11.9 QG1 VAL 77 - HA ARG 366 far 0 57 0 - 8.4-14.6 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 9.1-12.3 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 9.8-13.9 Violated in 4 structures by 0.07 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 10 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HG3 GLU 413 far 2 99 3 - 1.3-16.7 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 3.2-12.5 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 3.6-11.4 QB GLU 90 - HG3 GLU 413 far 0 100 0 - 3.9-19.0 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 5.5-14.8 HG2 GLU 113 - HG3 GLU 413 far 0 98 0 - 5.9-14.2 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 5.9-14.0 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 6.9-13.8 QB GLU 90 - HG3 GLU 113 far 0 100 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 8 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 85 - HG2 GLU 413 far 0 63 0 - 5.9-18.4 HG3 GLU 113 - HG2 GLU 413 far 0 99 0 - 5.9-14.2 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 8.5-14.0 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 8.7-18.8 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 8.9-17.1 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 9.1-18.7 HG3 GLU 81 - HG2 GLU 413 far 0 97 0 - 9.2-21.7 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 18 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.3-3.0 3.0=100 HG3 GLN 64 - HB3 GLU 413 far 5 99 5 - 3.1-17.8 QG GLN 82 - HB3 GLU 81 far 3 22 13 - 3.4-6.6 HG2 GLN 59 - HB3 GLU 113 far 2 63 3 - 3.4-12.9 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 3.8-11.9 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 5.1-20.1 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 5.2-19.9 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 5.7-9.2 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 6.0-13.4 HG3 GLN 64 - HB3 GLU 113 far 0 99 0 - 6.1-16.0 QB GLU 90 - HB3 GLU 381 far 0 47 0 - 6.4-19.0 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 6.7-11.0 HG3 GLN 71 - HB3 GLU 381 far 0 27 0 - 6.7-22.0 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 7.3-13.4 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 7.4-16.8 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 7.7-13.5 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 8.0-15.4 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 18 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.4-3.0 2.9=100 HG3 GLU 67 - HB3 GLU 381 far 1 30 3 - 3.0-21.5 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 3.8-7.7 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 3.9-7.2 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 5.2-18.9 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 6.4-13.3 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.7-9.2 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 7.2-13.7 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 7.2-16.2 HG3 GLU 67 - HB3 GLU 81 far 0 30 0 - 7.3-19.8 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 7.5-20.7 HG3 GLU 85 - HB2 ARG 74 far 0 40 0 - 7.7-14.0 HB2 MET 83 - HB3 GLU 381 far 0 43 0 - 8.0-16.8 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 8.9-16.0 HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 9.1-14.2 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 9.2-22.0 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 112 - HG3 GLU 413 far 12 97 13 - 3.1-13.2 HB2 LEU 93 - HG3 GLU 413 far 7 97 8 - 3.2-20.4 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 3.8-7.3 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 4.8-13.8 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 5.4-13.5 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 6.2-11.9 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 7.0-17.5 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 7.1-17.6 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 7.2-16.2 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 8.9-16.0 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 9.1-10.2 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 3.15 A increased from 2.96 A): 1 out of 13 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG LEU 93 - HG3 GLU 413 far 0 65 0 - 4.0-20.6 HG3 GLN 101 - HG3 GLU 413 far 0 60 0 - 4.5-23.5 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 4.6-16.4 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 6.2-16.7 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 6.6-16.4 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 8.1-15.8 HB3 PRO 97 - HG3 GLU 413 far 0 97 0 - 8.1-23.2 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 8.5-13.9 HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 9.0-19.8 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 9.6-21.6 HB2 ARG 103 - HG3 GLU 413 far 0 63 0 - 9.7-23.8 HG LEU 68 - HG3 GLU 113 far 0 90 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 14 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 93 - HG2 GLU 413 poor 19 97 20 - 2.4-19.5 HB3 PRO 112 - HG2 GLU 413 far 7 97 8 - 3.2-12.2 HB3 PRO 112 - HG2 GLU 113 far 5 97 5 - 3.3-6.2 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 4.7-13.1 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 5.3-13.7 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 6.4-11.3 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 6.6-17.6 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 7.4-16.8 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 7.4-16.9 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 8.0-15.4 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.2-10.6 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 9.5-13.2 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 9.7-19.9 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 10 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG LEU 93 - HG2 GLU 413 far 3 65 5 - 3.6-20.0 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 4.2-16.3 HG3 GLN 101 - HG2 GLU 413 far 0 60 0 - 5.6-23.0 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 6.8-17.0 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 7.3-16.0 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 8.0-13.5 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 8.1-15.7 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 8.9-19.5 HB3 PRO 97 - HG2 GLU 413 far 0 97 0 - 9.6-22.9 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 25 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-2.8 3.0=100 HB2 LEU 93 - HA GLU 413 lone 1 97 30 5 1.2-18.9 3.1/3845=3 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 3.9-5.5 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.9-5.6 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 4.1-12.3 QB ALA 61 - HA GLU 413 far 0 68 0 - 4.9-12.7 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 5.5-12.7 QB ALA 61 - HA GLU 113 far 0 68 0 - 5.6-10.1 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 5.8-13.2 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 5.9-9.6 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 6.0-14.5 HB2 LEU 65 - HA ARG 366 far 0 31 0 - 6.8-13.5 HB3 GLU 113 - HA GLU 413 far 0 100 0 - 7.0-15.6 HG LEU 118 - HA GLU 413 far 0 92 0 - 7.1-16.4 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.1-8.2 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.2-9.6 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 8.0-11.8 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 8.3-14.4 QB ALA 61 - HA ARG 366 far 0 32 0 - 8.4-13.0 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 8.8-17.1 QB ARG 46 - HA ARG 66 far 0 57 0 - 8.9-11.2 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 8.9-11.7 HB2 ARG 74 - HA ARG 366 far 0 58 0 - 9.5-16.3 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 9.5-15.5 QB ARG 46 - HA ARG 366 far 0 57 0 - 9.9-17.7 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 29 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 GLU 125 - QB GLU 99 poor 12 48 25 - 2.2-9.5 HB2 LEU 93 - HB2 GLU 413 far 2 97 3 - 2.9-20.7 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 3.4-9.1 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 4.6-13.5 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 4.8-6.9 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 5.2-14.1 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.5-8.0 HG LEU 122 - QB GLU 399 far 0 49 0 - 6.6-17.8 HG LEU 118 - QB GLU 399 far 0 49 0 - 6.8-18.2 HG LEU 122 - QB GLU 99 far 0 49 0 - 6.9-9.8 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 6.9-14.7 QB ARG 46 - HB2 GLU 381 far 0 66 0 - 7.0-23.6 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 7.4-14.7 HB3 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.6-17.8 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 7.6-19.4 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 7.7-12.0 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 7.8-21.1 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 7.8-15.1 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.1-9.3 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 8.3-21.1 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 8.5-14.6 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 8.7-16.9 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 9.1-18.9 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.3-13.4 HB3 ARG 103 - QB GLU 399 far 0 58 0 - 9.4-18.5 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 9.7-17.8 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.51 A increased from 4.25 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + QB GLU 114 OK 99 100 100 99 2.5-4.8 3867/2.5=66, 3862/2.5=63, 553/3857=53, 473=47...(8) HA PRO 109 - QB GLU 414 far 0 100 0 - 5.3-22.3 Violated in 3 structures by 0.04 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 4.00 A increased from 3.56 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + QB GLU 114 OK 100 100 100 100 2.1-4.1 1259/2.5=62, 3863/2.5=56, 1260=54, 542/1282=47...(13) H SER 111 - QB GLU 414 far 2 100 3 - 4.4-19.9 H GLN 107 - QB GLU 414 far 0 98 0 - 5.6-23.5 H GLN 107 - QB GLU 114 far 0 98 0 - 7.3-10.5 Violated in 2 structures by 0.01 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 2.1-2.7 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.2-6.1 H GLU 114 - QB GLU 414 far 0 100 0 - 7.2-18.1 H LEU 118 - QB GLU 414 far 0 100 0 - 8.8-18.7 H ARG 123 - QB GLU 114 far 0 60 0 - 9.6-13.4 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 8 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.1-3.2 1282=98, 534/1277=62, 1281/2.5=52, 3865/2.5=48...(18) H VAL 104 - QB GLU 414 far 0 83 0 - 6.3-20.4 H ALA 115 - QB GLU 414 far 0 100 0 - 6.5-18.0 H GLY 121 - QB GLU 114 far 0 83 0 - 7.7-9.7 H GLN 91 - QB GLU 414 far 0 63 0 - 7.7-18.0 H GLN 91 - QB GLU 114 far 0 63 0 - 7.8-12.5 H VAL 104 - QB GLU 114 far 0 83 0 - 8.2-12.4 H GLY 121 - QB GLU 414 far 0 83 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.42 A increased from 5.10 A): 1 out of 7 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.4-5.3 3874/2.5=98, 565/1282=94, 982/5.0=73, 6.7=53...(11) H GLN 101 - QB GLU 414 far 0 99 0 - 6.3-19.5 H ALA 116 - QB GLU 414 far 0 100 0 - 7.5-15.9 H GLN 59 - QB GLU 114 far 0 92 0 - 7.8-12.3 H LEU 89 - QB GLU 114 far 0 100 0 - 7.9-10.6 H GLN 59 - QB GLU 414 far 0 92 0 - 9.0-13.4 H LEU 89 - QB GLU 414 far 0 100 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.60 A increased from 4.09 A): 2 out of 4 assignments used, quality = 0.96: H GLU 113 + QB GLU 114 OK 92 100 93 100 3.6-4.6 535/3.4=78, 543/1282=57, 3875/2.5=49, 6.3=39...(15) H GLY 110 + QB GLU 114 OK 54 95 58 100 3.1-6.1 537/3857=69, 3871/2.5=65, 3.6/3856=59, 3866/2.5=56...(10) H GLY 110 - QB GLU 414 far 9 95 10 - 3.5-21.0 H GLU 113 - QB GLU 414 far 0 100 0 - 7.5-16.7 Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 2.2-3.9 3867/1.8=83, 3856/2.5=77, 553/3863=54, 3.6/3866=52...(6) HA PRO 126 - QG GLU 54 far 0 64 0 - 6.5-17.0 HA PRO 109 - HG3 GLU 414 far 0 100 0 - 7.8-24.8 HA PRO 126 - QG GLU 354 far 0 64 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.5-4.6 1259/1.8=85, 3857/2.5=79, 542/3865=49, 537/3866=46...(9) H SER 111 - HG3 GLU 414 far 0 100 0 - 6.4-22.4 H GLN 107 - HG3 GLU 114 far 0 98 0 - 7.2-9.5 H GLN 107 - HG3 GLU 414 far 0 98 0 - 7.9-26.1 Violated in 4 structures by 0.02 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 4.53 A increased from 3.81 A): 2 out of 7 assignments used, quality = 1.00: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.6-4.4 1276/1.8=98, 1277/2.5=96, 3.0/502=83, 4.9=77...(12) H LEU 118 + HG3 GLU 114 OK 51 99 73 71 4.1-6.5 3916/3876=44, 574/1291=19, 586/3890=17, 4.8/3876=14 H ARG 123 - QG GLU 54 far 0 60 0 - 5.6-9.2 H ARG 123 - QG GLU 354 far 0 60 0 - 7.9-15.4 H GLU 114 - HG3 GLU 414 far 0 99 0 - 8.8-20.1 H LEU 118 - QG GLU 354 far 0 100 0 - 9.1-17.5 H LEU 118 - HG3 GLU 414 far 0 99 0 - 9.4-20.3 Violated in 0 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 10 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.1-3.5 1282/2.5=86, 1281/1.8=82, 3.6/502=67, 4.9=66...(19) H GLY 128 - QG GLU 54 far 0 99 0 - 6.2-18.7 H GLY 121 - QG GLU 354 far 0 83 0 - 6.8-17.4 H VAL 104 - HG3 GLU 414 far 0 81 0 - 7.8-22.7 H GLY 121 - QG GLU 54 far 0 83 0 - 7.8-11.5 H GLY 128 - QG GLU 354 far 0 99 0 - 7.8-24.5 H GLY 121 - HG3 GLU 114 far 0 81 0 - 8.3-11.2 H ALA 115 - HG3 GLU 414 far 0 99 0 - 8.3-19.9 H VAL 104 - QG GLU 54 far 0 83 0 - 8.6-12.2 H VAL 104 - HG3 GLU 114 far 0 81 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 5.28 A increased from 4.70 A): 1 out of 4 assignments used, quality = 0.93: H GLY 110 + HG3 GLU 114 OK 93 93 100 100 4.0-5.1 3871/1.8=88, 537/3863=75, 1253=71, 3.6/3862=69...(10) H GLU 113 - HG3 GLU 114 far 12 99 13 - 3.8-6.8 H GLY 110 - HG3 GLU 414 far 2 93 3 - 5.6-23.8 H GLU 113 - HG3 GLU 414 far 0 99 0 - 9.4-18.5 Violated in 1 structures by 0.01 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HG2 GLU 114 OK 99 100 100 99 1.9-3.4 3862/1.8=75, 3856/2.5=73, 3.6/3871=59, 553/1259=54 HA PRO 109 - HG2 GLU 414 far 0 100 0 - 8.0-25.9 Violated in 0 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 1.9-3.8 1259=100, 3857/2.5=81, 3863/1.8=81, 541/3869=58...(9) H SER 111 - HG2 GLU 414 far 0 100 0 - 7.0-23.5 H GLN 107 - HG2 GLU 114 far 0 98 0 - 7.9-9.7 H GLN 107 - HG2 GLU 414 far 0 98 0 - 8.8-27.5 Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.54: H GLU 114 + HG2 GLU 114 OK 54 95 58 99 3.2-4.7 1276=74, 1277/2.5=69, 534/3870=41, ~502=33...(11) H LEU 118 - HG2 GLU 114 far 0 98 0 - 5.8-7.2 H GLU 114 - HG2 GLU 414 far 0 95 0 - 7.3-21.0 H LEU 118 - HG2 GLU 414 far 0 98 0 - 8.8-21.7 Violated in 19 structures by 0.48 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 7 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.3-4.3 1281=92, 1282/2.5=85, 3865/1.8=75, 534/3869=73...(17) H ALA 115 - HG2 GLU 414 far 0 100 0 - 8.3-21.1 H VAL 104 - HG2 GLU 414 far 0 83 0 - 9.1-24.1 H GLN 91 - HG2 GLU 114 far 0 63 0 - 9.2-14.6 H GLY 121 - HG2 GLU 114 far 0 83 0 - 9.9-11.8 H VAL 104 - HG2 GLU 114 far 0 83 0 - 9.9-12.6 H GLY 121 - HG2 GLU 414 far 0 83 0 - 9.9-20.7 Violated in 1 structures by 0.02 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.75: H GLY 110 + HG2 GLU 114 OK 75 76 100 99 2.7-4.6 3866/1.8=59, 3.6/3867=58, 537/1259=57, 1252=56...(9) H GLU 113 - HG2 GLU 114 far 2 95 3 - 5.0-7.0 H GLY 110 - HG2 GLU 414 far 0 76 0 - 6.1-24.9 H GLU 113 - HG2 GLU 414 far 0 95 0 - 8.3-19.4 Violated in 1 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 118 - HA GLU 114 far 15 100 15 - 3.8-5.4 H GLU 114 - HA GLU 414 far 0 100 0 - 7.1-19.1 H LEU 118 - HA GLU 414 far 0 100 0 - 8.5-19.1 H GLU 114 - HA TYR 352 far 0 68 0 - 9.1-19.8 H LEU 118 - HA TYR 352 far 0 69 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.4-3.6 3.6=100 H ALA 115 - HA GLU 414 far 0 97 0 - 5.1-18.5 H VAL 104 - HA GLU 414 far 0 60 0 - 5.8-20.8 H GLY 121 - HA GLU 114 far 0 60 0 - 7.5-9.2 H GLN 91 - HA GLU 414 far 0 85 0 - 8.8-20.7 H VAL 104 - HA GLU 114 far 0 60 0 - 9.9-12.8 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 10 assignments used, quality = 0.30: H ALA 116 + HA GLU 114 OK 30 100 33 94 3.5-5.0 565/3.6=53, 982/4.9=33, 533/577=30, 3860/2.5=29...(11) H GLN 59 - HA TYR 352 far 10 58 18 - 3.6-15.2 H GLN 101 - HA GLU 414 far 0 99 0 - 4.9-21.4 H GLN 59 - HA TYR 52 far 0 58 0 - 5.4-9.3 H GLN 59 - HA GLU 114 far 0 92 0 - 6.6-11.7 H ALA 116 - HA GLU 414 far 0 100 0 - 7.0-16.2 H GLN 59 - HA GLU 414 far 0 92 0 - 8.4-13.1 H ALA 116 - HA TYR 52 far 0 69 0 - 8.6-13.7 H ALA 116 - HA TYR 352 far 0 69 0 - 8.8-16.9 H GLN 101 - HA TYR 52 far 0 65 0 - 8.8-11.9 Violated in 18 structures by 0.64 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.48 A increased from 4.39 A): 1 out of 5 assignments used, quality = 0.95: H GLU 113 + HA GLU 114 OK 95 95 100 100 4.4-5.4 536/3.0=92, 543/3.6=71, 6.3=65, 544/3874=60...(14) H GLY 110 - HA GLU 414 poor 19 76 25 - 2.2-21.9 H GLY 110 - HA GLU 114 far 4 76 5 - 5.9-8.2 H GLU 113 - HA GLU 414 far 0 95 0 - 8.5-17.5 H GLU 113 - HA TYR 352 far 0 60 0 - 8.7-19.4 Violated in 0 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 2 out of 24 assignments used, quality = 0.95: QD2 LEU 118 + HG3 GLU 114 OK 92 98 98 96 1.5-3.1 3879/1.8=67, 3880/2.5=49, 3882/502=30, 3917/3865=30...(11) QD1 LEU 118 + HG3 GLU 114 OK 37 68 65 82 2.7-5.4 ~3879=41, ~3880=30, 3924/3862=18, 3942/3890=15...(9) QD1 ILE 100 - QG GLU 54 poor 18 66 28 - 3.4-6.6 QG2 ILE 100 - QG GLU 54 poor 13 98 60 22 2.2-6.0 237/2190=11, 1614/3380=8, 1612/2.1=3, 3412/2188=1 QD1 LEU 93 - HG3 GLU 414 far 6 60 10 - 3.1-19.5 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 4.9-8.7 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 5.6-10.0 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 5.6-8.2 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.9-14.6 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.4-10.7 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 6.6-10.2 QD1 ILE 100 - HG3 GLU 414 far 0 68 0 - 6.6-13.6 HB3 LEU 96 - HG3 GLU 414 far 0 93 0 - 7.1-19.3 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 7.1-18.6 QG2 ILE 100 - HG3 GLU 414 far 0 99 0 - 7.6-15.5 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 7.6-12.7 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 8.1-18.9 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 8.2-17.4 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 8.5-12.5 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 9.1-15.3 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.3-12.6 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 9.3-16.1 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 9.5-20.0 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 18 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLU 414 far 2 99 3 - 2.4-23.6 HG2 GLN 101 - HG3 GLU 414 far 0 83 0 - 4.6-21.8 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 4.6-19.4 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 5.7-16.7 HB2 PRO 98 - HG3 GLU 414 far 0 100 0 - 5.9-26.4 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 6.1-9.5 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 6.8-12.4 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 7.1-11.9 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 7.4-11.6 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 7.4-17.5 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 7.7-11.2 HG2 GLU 60 - HG3 GLU 414 far 0 96 0 - 7.8-20.8 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 8.0-11.8 HG2 GLU 114 - HG3 GLU 414 far 0 100 0 - 8.6-23.5 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 9.0-11.8 QG GLN 105 - QG GLU 354 far 0 98 0 - 9.4-19.4 HG2 GLN 101 - HG3 GLU 114 far 0 83 0 - 9.4-13.6 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 10 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.0-6.4 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 6.8-11.5 HG2 PRO 97 - HG2 GLU 414 far 0 95 0 - 7.3-21.0 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 8.1-11.4 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 8.5-23.6 HG3 GLU 114 - HG2 GLU 414 far 0 100 0 - 8.6-23.5 HG2 PRO 58 - HG2 GLU 114 far 0 97 0 - 8.9-14.1 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 9.3-22.8 HG2 PRO 58 - HG2 GLU 414 far 0 97 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.95: QD2 LEU 118 + HG2 GLU 114 OK 95 98 100 97 2.7-4.0 3880/2.5=56, 3876/1.8=52, 3917/3870=35, 3882/4.0=30...(11) QD1 LEU 118 - HG2 GLU 114 poor 15 68 23 - 3.7-5.5 QD1 LEU 93 - HG2 GLU 414 far 2 60 3 - 2.1-20.3 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 5.4-8.0 QD2 LEU 118 - HG2 GLU 414 far 0 98 0 - 7.5-20.0 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 7.6-10.5 QD1 ILE 100 - HG2 GLU 414 far 0 68 0 - 7.9-14.3 QD1 LEU 118 - HG2 GLU 414 far 0 68 0 - 7.9-19.7 HB3 LEU 96 - HG2 GLU 414 far 0 93 0 - 8.4-18.7 QG2 ILE 100 - HG2 GLU 414 far 0 99 0 - 9.0-16.5 QD1 ILE 100 - HG2 GLU 114 far 0 68 0 - 9.1-13.2 Violated in 4 structures by 0.02 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 1 out of 14 assignments used, quality = 0.98: QD2 LEU 118 + QB GLU 114 OK 98 98 100 100 1.8-4.3 3879/2.5=76, 3917/1282=54, 3876/2.5=52, 3882/2.5=50...(13) QD1 LEU 118 - QB GLU 114 poor 17 68 25 - 3.2-5.5 QD1 LEU 93 - QB GLU 414 poor 15 60 25 - 1.9-17.1 QD1 LEU 118 - QB GLU 414 far 0 68 0 - 5.5-16.8 QD1 LEU 93 - QB GLU 114 far 0 60 0 - 5.6-8.0 HB3 LEU 96 - QB GLU 414 far 0 93 0 - 6.1-18.0 QD1 ILE 100 - QB GLU 414 far 0 68 0 - 6.4-13.0 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.7-8.8 QD2 LEU 118 - QB GLU 414 far 0 98 0 - 7.1-17.3 QG2 ILE 100 - QB GLU 414 far 0 99 0 - 7.7-15.0 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 8.7-12.1 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 9.1-12.0 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 9.7-13.2 QD2 LEU 86 - QB GLU 414 far 0 90 0 - 9.7-16.8 Violated in 5 structures by 0.05 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 414 far 0 98 0 - 5.2-13.8 QG1 VAL 119 + HA GLU 114 far 0 98 0 - 5.9-7.4 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 6.7-10.0 QG1 VAL 119 + HA TYR 352 far 0 65 0 - 7.3-13.0 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 9.6-11.5 Violated in 20 structures by 2.08 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 21 assignments used, quality = 0.58: QD2 LEU 118 + HA GLU 114 OK 58 63 98 94 2.6-3.8 3880/2.5=43, 1278/3.0=35, 3879/4.0=34, 3917/3.6=30...(9) QQG VAL 104 - HA GLU 414 far 16 92 18 - 2.3-14.4 QD1 ILE 100 - HA GLU 414 far 0 99 0 - 5.1-14.1 QQG VAL 104 - HA GLU 114 far 0 92 0 - 5.5-7.3 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 5.9-8.3 QD2 LEU 118 - HA GLU 414 far 0 63 0 - 6.4-17.9 QG2 ILE 100 - HA GLU 414 far 0 95 0 - 6.6-16.1 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 6.8-17.3 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.0-9.2 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.4-10.9 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.8-10.1 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 7.9-11.3 QD2 LEU 122 - HA GLU 414 far 0 85 0 - 8.1-16.5 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.2-9.9 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 8.3-11.0 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 9.0-12.4 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 9.2-14.2 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.5-13.7 QD2 LEU 118 - HA TYR 352 far 0 36 0 - 9.5-17.9 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.5-11.1 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 9.7-15.2 Violated in 7 structures by 0.08 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.97: QG1 VAL 119 + HA ALA 116 OK 95 98 98 99 1.5-3.3 3959=71, 2.1/1759=53, 174/117=52, 1298/3.6=33...(15) QG1 VAL 119 + HA ALA 115 OK 45 92 60 83 2.1-5.0 3959=25, 3959/5.4=21, 6.2/3942=18, 4239/586=18...(10) QG1 VAL 119 - HA ALA 416 far 0 98 0 - 5.3-9.5 QG1 VAL 119 - HA ALA 415 far 0 92 0 - 7.3-12.9 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 9.2-11.5 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 9.9-12.0 Violated in 1 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 27 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 91 92 100 99 1.4-3.3 2.1/3942=55, 3937=45, 3917/3.0=37, 1681/2.1=37...(23) QD1 LEU 118 + HA ALA 115 OK 59 61 100 98 1.7-2.6 3942=56, 2.1/3937=37, 2.1/3888=35, 3.1/4118=25...(20) QD1 LEU 93 - HA ALA 416 poor 15 60 25 - 1.8-14.8 QD1 LEU 93 - HA ALA 116 far 11 60 18 - 2.5-8.3 QD1 ILE 100 - HA ALA 116 far 10 68 15 - 3.7-7.1 QD1 LEU 93 - HA ALA 415 far 8 53 15 - 3.2-18.5 HB3 LEU 96 - HA ALA 416 far 7 93 8 - 2.7-14.7 QD1 LEU 93 - HA ALA 115 far 5 53 10 - 3.2-6.2 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 4.2-5.7 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 4.3-9.4 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 4.5-6.1 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 4.5-8.8 QD2 LEU 118 - HA ALA 415 far 0 92 0 - 5.6-17.2 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 5.9-10.0 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 6.0-8.6 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 6.1-11.7 QD1 LEU 118 - HA ALA 416 far 0 68 0 - 6.3-13.0 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 6.5-11.3 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 6.6-10.3 QD1 LEU 118 - HA ALA 415 far 0 61 0 - 6.7-17.0 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 6.7-9.1 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 6.8-16.1 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 7.4-13.4 QD2 LEU 118 - HA ALA 416 far 0 98 0 - 7.7-13.2 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.1-10.1 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 8.2-11.1 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.83: QD1 LEU 62 + HA ALA 116 OK 83 92 90 100 1.9-5.7 1619/2.1=85, 978/3.0=68, ~1618=66, ~4208=56...(17) QD1 LEU 62 - HA ALA 416 far 16 92 18 - 4.7-7.4 QD1 LEU 62 - HA ALA 115 far 8 84 10 - 4.7-7.9 QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.2-10.2 Violated in 6 structures by 0.23 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.50 A increased from 5.29 A): 1 out of 4 assignments used, quality = 0.53: QD2 LEU 62 + HA ALA 116 OK 53 97 55 100 4.4-6.8 2.1/3885=93, ~1619=79, ~4301=78, 4208/2.1=77...(11) QD2 LEU 62 - HA ALA 416 far 5 97 5 - 5.7-8.6 QD2 LEU 62 - HA ALA 115 far 0 89 0 - 6.8-8.2 QD2 LEU 62 - HA ALA 415 far 0 89 0 - 8.0-11.5 Violated in 18 structures by 0.80 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 20 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 1.4-3.7 1682/2.1=76, ~3686=42, ~1685=40, 3698/3.0=39...(20) HB2 LEU 62 - HA ALA 116 far 7 94 8 - 3.9-7.8 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 5.3-7.9 HG3 PRO 109 - HA ALA 416 far 0 92 0 - 5.8-16.5 HG3 PRO 109 - HA ALA 415 far 0 98 0 - 6.2-21.3 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 6.4-13.5 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 6.8-12.1 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.9-10.6 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 7.0-11.3 HG LEU 89 - HA ALA 416 far 0 61 0 - 7.3-17.7 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.3-11.3 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.4-13.5 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 7.5-9.8 HB2 ARG 108 - HA ALA 415 far 0 99 0 - 8.3-27.6 HG LEU 89 - HA ALA 116 far 0 61 0 - 8.8-12.2 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 9.1-14.8 HG LEU 89 - HA ALA 415 far 0 68 0 - 9.2-21.4 HG3 ARG 123 - HA ALA 416 far 0 94 0 - 9.3-15.1 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.7-14.0 HG3 ARG 103 - HA ALA 416 far 0 86 0 - 9.8-19.0 Violated in 5 structures by 0.06 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 24 assignments used, quality = 0.94: HG LEU 118 + HA ALA 115 OK 92 92 100 100 1.4-3.2 2.1/3942=79, 2.1/3937=64, 1683/2.1=35, 3.0/4118=32...(15) HG LEU 118 + HA ALA 116 OK 32 84 45 85 3.4-5.2 1293/3.6=43, 974/3.0=22, 4.8/584=16, 1683/5.0=16...(10) HB3 GLU 113 - HA ALA 415 far 12 100 13 - 3.8-17.8 HB2 LEU 93 - HA ALA 416 lone 4 89 25 19 1.4-17.0 171/117=15, 3280/3.6=2, 1683/4.9=1 QB ALA 61 - HA ALA 116 far 2 61 3 - 3.8-7.1 HB2 LEU 93 - HA ALA 415 far 0 97 0 - 4.9-20.3 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 5.0-10.1 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 5.5-14.6 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.2-8.7 HG LEU 122 - HA ALA 115 far 0 92 0 - 6.2-9.8 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.2-9.0 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 6.9-8.7 QB ALA 61 - HA ALA 115 far 0 68 0 - 7.0-10.2 HB3 PRO 112 - HA ALA 416 far 0 89 0 - 7.0-12.2 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.1-9.2 QB ALA 61 - HA ALA 416 far 0 61 0 - 7.2-9.7 HG LEU 118 - HA ALA 415 far 0 92 0 - 7.3-18.7 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.4-8.6 HG LEU 118 - HA ALA 416 far 0 84 0 - 7.7-13.9 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.7-8.7 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 8.3-11.3 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 8.4-11.5 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.7-12.6 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 4.32 A increased from 3.45 A): 4 out of 29 assignments used, quality = 0.99: HB3 PRO 58 + HA ALA 116 OK 80 82 98 100 1.4-4.4 2138/2.1=78, 1.8/2136=74, 170/117=57, ~1621=54...(20) QB GLU 114 + HA ALA 115 OK 76 76 100 100 3.8-4.7 1282/3.0=74, 5.6=47, 2.5/3890=39, 3880/3937=37...(12) HG2 PRO 109 + HA ALA 115 OK 74 92 80 100 1.3-4.8 1.8/3887=84, ~1682=61, ~3686=49, ~1283=43...(19) QB GLN 59 + HA ALA 116 OK 36 77 48 99 3.5-7.5 4137/2.1=59, 976/3.0=37, 5.4/2136=34, ~1622=33...(18) QB GLN 59 - HA ALA 416 far 8 77 10 - 2.6-10.4 HG3 PRO 97 - HA ALA 415 far 2 98 3 - 4.3-16.7 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 5.1-14.4 HB3 PRO 58 - HA ALA 416 far 0 82 0 - 5.2-7.5 QB GLN 59 - HA ALA 115 far 0 85 0 - 5.4-11.6 HG2 PRO 109 - HA ALA 415 far 0 92 0 - 5.4-21.2 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 5.5-8.1 QB GLN 105 - HA ALA 416 far 0 95 0 - 5.5-18.7 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 5.6-9.0 QB GLN 105 - HA ALA 415 far 0 100 0 - 5.6-21.6 HG2 PRO 109 - HA ALA 416 far 0 84 0 - 5.8-16.5 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 5.9-9.0 QB GLU 114 - HA ALA 415 far 0 76 0 - 6.1-18.6 QB GLN 59 - HA ALA 415 far 0 85 0 - 6.2-13.7 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.8-7.5 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 6.9-8.6 QB GLN 105 - HA ALA 115 far 0 100 0 - 7.0-9.3 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 7.3-12.0 HG3 PRO 98 - HA ALA 415 far 0 97 0 - 7.5-23.4 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 7.8-11.5 QB GLN 105 - HA ALA 116 far 0 95 0 - 8.0-12.1 QB GLU 114 - HA ALA 416 far 0 68 0 - 8.1-14.7 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 8.3-11.2 HB2 PRO 112 - HA ALA 415 far 0 99 0 - 8.9-15.0 HG3 PRO 98 - HA ALA 416 far 0 89 0 - 9.1-21.3 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 2 out of 20 assignments used, quality = 0.95: HG3 GLU 114 + HA ALA 115 OK 82 92 93 96 2.8-3.8 3865/3.0=45, ~1281=31, ~3870=30, ~1282=27...(16) HG2 PRO 58 + HA ALA 116 OK 72 100 73 99 1.9-5.7 1621/2.1=54, 2.3/2136=50, 169/117=40, ~2138=36...(21) HB VAL 119 - HA ALA 116 far 10 98 10 - 2.7-5.8 HB VAL 119 - HA ALA 115 far 2 92 3 - 2.6-7.9 HG2 PRO 58 - HA ALA 416 far 0 100 0 - 4.3-9.2 HG2 PRO 97 - HA ALA 415 far 0 68 0 - 5.7-16.8 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 6.2-14.8 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 6.4-10.2 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 6.8-7.6 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 7.0-13.6 HB VAL 119 - HA ALA 416 far 0 98 0 - 7.1-11.8 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 7.5-10.9 HG3 GLU 114 - HA ALA 415 far 0 92 0 - 7.6-20.5 QG GLU 54 - HA ALA 416 far 0 100 0 - 7.7-14.6 HB2 LEU 89 - HA ALA 416 far 0 100 0 - 8.5-18.0 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.9-12.1 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 9.0-11.2 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 9.5-12.5 HB2 LEU 89 - HA ALA 415 far 0 94 0 - 9.8-21.4 HG3 GLU 114 - HA ALA 416 far 0 98 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 2 out of 14 assignments used, quality = 0.96: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.3-2.6 117=93, 176/2.1=50, 174/3959=37, 2.2/3893=36...(17) HE22 GLN 59 + HA ALA 116 OK 20 97 23 92 3.6-6.7 ~850=32, 856/2.1=32, 855/4.9=28, ~1658=23...(16) HE22 GLN 59 - HA ALA 416 poor 14 97 28 52 2.4-13.0 856/2.1=13, ~850=12, 4254/4252=12, ~1658=10...(9) HZ PHE 92 - HA ALA 115 far 9 88 10 - 4.3-6.4 HZ PHE 92 - HA ALA 416 far 7 96 8 - 3.8-9.4 QD PHE 92 - HA ALA 416 far 7 93 8 - 3.8-10.6 QD PHE 92 - HA ALA 116 far 5 93 5 - 4.0-5.7 HE22 GLN 59 - HA ALA 415 far 2 91 3 - 3.3-16.9 QD PHE 92 - HA ALA 115 far 0 86 0 - 4.5-6.9 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 4.8-10.6 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 5.8-8.1 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 7.2-11.0 QD PHE 92 - HA ALA 415 far 0 86 0 - 7.5-13.2 HZ PHE 92 - HA ALA 415 far 0 88 0 - 8.1-13.9 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 7 assignments used, quality = 0.92: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.0-3.7 2.2/117=84, 1657/2.1=50, ~176=38, 163/3959=38...(20) QE PHE 92 + HA ALA 115 OK 54 75 75 96 3.4-5.5 180/2.1=59, ~178=46, ~1687=45, 1657/5.0=27...(9) QE PHE 92 - HA ALA 416 far 12 83 15 - 3.1-8.7 QE PHE 92 - HA ALA 415 far 0 75 0 - 7.1-12.3 QD PHE 50 - HA ALA 416 far 0 100 0 - 8.0-15.0 QD PHE 50 - HA ALA 116 far 0 100 0 - 9.0-11.4 HD2 HIS 51 - HA ALA 416 far 0 99 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 3 out of 13 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.1-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 40 89 48 94 3.0-6.6 3.9/2136=34, 840/2.1=32, ~4137=27, 3.2/4118=21...(22) H GLN 59 - HA ALA 416 far 7 89 8 - 3.3-10.1 H ALA 116 - HA ALA 415 far 0 95 0 - 5.9-15.8 H GLN 101 - HA ALA 416 far 0 97 0 - 6.0-16.0 H ALA 116 - HA ALA 416 far 0 100 0 - 6.3-11.1 H GLN 59 - HA ALA 415 far 0 81 0 - 7.1-14.2 H GLN 59 - HA ALA 115 far 0 81 0 - 7.2-11.2 H GLN 101 - HA ALA 116 far 0 97 0 - 7.2-10.8 H GLN 101 - HA ALA 415 far 0 91 0 - 7.2-18.0 H GLN 101 - HA ALA 115 far 0 91 0 - 8.1-12.2 H LEU 89 - HA ALA 416 far 0 100 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 4.19 A increased from 3.94 A): 3 out of 10 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 95 97 100 98 2.8-4.3 586=58, 4.8/3942=47, 3916/3937=41, 4.0/4118=30...(13) H LEU 118 + HA ALA 116 OK 66 89 75 98 3.3-5.5 574/3.6=65, 1304/4.9=45, 586=38, 531/584=29...(12) H GLU 114 + HA ALA 115 OK 27 99 28 99 4.4-5.1 534/3.0=82, 1689/2.1=48, 1277/5.6=39, 6.3=30...(12) H GLU 114 - HA ALA 116 far 0 93 0 - 5.4-6.9 H LEU 118 - HA ALA 415 far 0 97 0 - 6.0-18.3 H GLU 114 - HA ALA 415 far 0 99 0 - 6.7-18.3 H LEU 118 - HA ALA 416 far 0 89 0 - 7.3-13.4 H GLU 114 - HA ALA 416 far 0 93 0 - 7.6-14.1 H ARG 123 - HA ALA 116 far 0 79 0 - 8.0-9.7 H ARG 123 - HA ALA 115 far 0 87 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 12 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.7-2.9 3.0=100 H ALA 115 - HA ALA 116 far 0 92 0 - 4.6-5.4 H VAL 104 - HA ALA 115 far 0 97 0 - 5.4-9.2 H GLY 121 - HA ALA 116 far 0 91 0 - 5.9-7.0 H GLY 121 - HA ALA 115 far 0 97 0 - 6.0-8.8 H VAL 104 - HA ALA 116 far 0 91 0 - 6.1-9.8 H GLY 121 - HA ALA 415 far 0 97 0 - 6.7-17.2 H ALA 115 - HA ALA 416 far 0 92 0 - 6.9-13.7 H ALA 115 - HA ALA 415 far 0 98 0 - 7.1-18.2 H VAL 104 - HA ALA 416 far 0 91 0 - 7.8-16.4 H GLY 121 - HA ALA 416 far 0 91 0 - 8.0-13.9 H VAL 104 - HA ALA 415 far 0 97 0 - 8.8-21.0 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 8 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.6-4.1 1624=87, 1294/3.0=78, ~533=33, ~631=32...(11) QG2 THR 56 + HA GLU 53 OK 63 70 95 94 3.4-4.9 ~2120=32, ~2101=31, 704=30, 1766/96=28...(14) QG2 THR 56 - HA ALA 417 far 4 73 5 - 3.8-13.9 QG2 THR 56 - HA GLU 353 far 3 70 5 - 3.6-14.1 QB ALA 116 - HA ALA 417 far 0 96 0 - 5.1-9.2 QG2 THR 56 - HA ALA 117 far 0 73 0 - 6.8-12.3 QB ALA 116 - HA GLU 353 far 0 93 0 - 7.4-14.4 QB ALA 116 - HA GLU 53 far 0 93 0 - 8.1-12.7 Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 24 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.3 3.0=100 HB3 GLN 101 - HA ALA 417 poor 15 68 23 - 1.7-22.5 HB VAL 104 - HA ALA 417 far 12 97 13 - 1.8-18.6 HG LEU 93 - HA ALA 417 far 10 83 13 - 3.4-21.5 HB3 GLU 60 - HA GLU 353 far 0 60 0 - 4.2-18.7 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 4.4-15.8 HB2 GLU 53 - HA GLU 353 far 0 98 0 - 4.8-20.9 HB2 PRO 109 - HA ALA 417 far 0 93 0 - 5.5-18.3 QB ARG 123 - HA ALA 417 far 0 100 0 - 5.8-16.7 HB3 PRO 98 - HA ALA 417 far 0 96 0 - 6.1-26.1 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 6.1-14.8 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 6.4-21.4 HB VAL 104 - HA ALA 117 far 0 97 0 - 6.4-9.6 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.2-8.8 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 7.4-14.4 HG LEU 93 - HA ALA 117 far 0 83 0 - 7.5-13.4 QB ARG 123 - HA GLU 53 far 0 98 0 - 7.5-12.5 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.7-9.5 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 7.8-10.2 HB2 GLU 53 - HA ALA 417 far 0 100 0 - 8.0-21.9 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 8.2-15.3 HB3 PRO 98 - HA GLU 353 far 0 93 0 - 8.8-22.9 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 9.0-11.5 HB3 GLN 101 - HA GLU 353 far 0 65 0 - 9.6-19.5 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 6 assignments used, quality = 0.41: HB3 ASP 120 + HA ALA 117 OK 41 60 73 94 2.2-5.4 1.8/1492=54, 1485=51, 4.0/625=32, 1487/2.1=32...(7) HB3 ASP 120 - HA GLU 353 far 0 57 0 - 7.0-19.7 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 8.3-12.7 HB3 ASP 120 - HA ALA 417 far 0 60 0 - 8.9-13.2 HG2 GLN 64 - HA GLU 353 far 0 75 0 - 9.1-19.2 HB3 ASP 120 - HA GLU 53 far 0 57 0 - 9.4-14.1 Violated in 12 structures by 0.53 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 4.24 A increased from 3.57 A): 2 out of 8 assignments used, quality = 1.00: HB2 ASP 120 + HA ALA 117 OK 100 100 100 100 2.4-3.9 1.8/3899=89, 1492=87, ~1487=50, 1496/625=47...(9) QB TYR 52 + HA GLU 53 OK 33 79 43 99 4.1-5.1 5.3=50, ~2073=40, ~799=39, ~150=37...(14) QB TYR 52 - HA GLU 353 far 2 79 3 - 3.5-13.9 QB TYR 52 - HA ALA 417 far 0 83 0 - 5.6-15.8 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 7.7-19.3 HB2 ASP 120 - HA GLU 53 far 0 99 0 - 8.3-14.1 HB2 ASP 120 - HA ALA 417 far 0 100 0 - 8.5-12.8 QB TYR 52 - HA ALA 117 far 0 83 0 - 8.5-12.9 Violated in 2 structures by 0.01 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.68 A increased from 4.16 A): 2 out of 10 assignments used, quality = 0.77: HG2 GLN 64 + QB ALA 63 OK 53 54 100 99 2.9-4.6 2339/3.6=70, 895/2.9=49, 6.2=42, 3.5/917=38...(9) HB3 ASP 120 + QB ALA 117 OK 51 78 65 100 3.7-6.4 3899/2.1=91, 1487=78, ~1492=56, 1.8/1490=54...(9) HG2 GLN 64 - QB ALA 363 far 9 54 18 - 4.3-11.5 HA ARG 44 - QB ALA 363 far 0 61 0 - 5.7-19.6 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 7.0-13.5 HB3 ASP 120 - QB ALA 417 far 0 78 0 - 8.0-12.1 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 8.0-15.7 HB3 TRP 72 - QB ALA 363 far 0 43 0 - 8.7-21.5 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 9.5-15.5 HG2 GLN 64 - QB ALA 117 far 0 92 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 61 - HA ALA 117 far 0 71 0 - 6.4-12.1 H ALA 117 - HA ALA 417 far 0 100 0 - 6.5-13.9 H ALA 61 - HA GLU 353 far 0 67 0 - 6.7-16.3 H ALA 61 - HA ALA 417 far 0 71 0 - 6.7-13.9 H ALA 61 - HA GLU 53 far 0 67 0 - 7.1-9.6 H GLY 94 - HA ALA 417 far 0 97 0 - 7.2-21.6 H ALA 117 - HA GLU 353 far 0 98 0 - 9.1-20.2 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 5 assignments used, quality = 0.00: H GLU 85 + QB ALA 363 far 0 64 0 - 6.9-16.8 HE21 GLN 71 + QB ALA 63 far 0 61 0 - 8.7-10.9 HE21 GLN 71 + QB ALA 363 far 0 61 0 - 9.0-17.3 H GLU 85 + QB ALA 63 far 0 64 0 - 9.1-13.6 H ALA 43 + QB ALA 363 far 0 56 0 - 9.9-23.1 Violated in 20 structures by 6.06 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.94 A increased from 3.32 A): 2 out of 7 assignments used, quality = 1.00: H ALA 55 + HA GLU 53 OK 97 100 100 97 3.4-4.0 810/3.0=47, 4.6/718=43, 808/5.3=33, ~1709=26...(11) H ASP 120 + HA ALA 117 OK 91 96 100 95 3.0-4.2 625=54, 1494/1485=54, 1496/1492=46, 624/5.4=25...(7) H ALA 55 - HA GLU 353 far 2 100 3 - 4.5-18.5 H ALA 55 - HA ALA 417 far 0 98 0 - 5.3-19.5 H ASP 120 - HA ALA 417 far 0 96 0 - 7.1-14.0 H ASP 120 - HA GLU 53 far 0 99 0 - 9.0-13.2 H ASP 120 - HA GLU 353 far 0 99 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 5.50 A increased from 4.74 A): 2 out of 6 assignments used, quality = 0.87: H GLY 121 + HB2 LEU 118 OK 78 87 90 100 4.7-5.9 1857/3.0=92, 3909/1.8=47, 1320/5.8=42, 621/6.0=42...(11) H VAL 104 + HB2 LEU 118 OK 41 87 48 98 4.1-7.6 ~3586=62, ~3941=55, ~3938=46, 3909/1.8=35...(9) H ALA 115 - HB2 LEU 118 poor 20 100 20 - 4.8-7.7 H VAL 104 - HB2 LEU 418 far 0 87 0 - 7.5-21.3 H GLY 121 - HB2 LEU 418 far 0 87 0 - 7.6-17.0 H GLY 128 - HB2 LEU 118 far 0 99 0 - 8.5-21.9 Violated in 5 structures by 0.16 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 7 assignments used, quality = 0.00: Violated in 20 structures by 2.37 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.50 A increased from 4.73 A): 2 out of 9 assignments used, quality = 0.91: H GLY 121 + HB3 LEU 118 OK 78 87 90 100 4.6-5.6 1857/3.0=92, 3907/1.8=54, 1320/5.8=42, 621/6.0=42...(12) H VAL 104 + HB3 LEU 118 OK 58 87 68 99 4.1-6.0 3.0/3586=82, ~3941=55, ~3938=46, 3.2/3593=38...(10) H ARG 70 -?HB3 LEU 373 poor 13 47 28 - 4.2-15.5 H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.3-7.4 H GLY 121 - HB3 LEU 418 far 0 87 0 - 6.6-17.5 H VAL 104 - HB3 LEU 418 far 0 87 0 - 8.0-20.8 H GLY 128 - HB3 LEU 118 far 0 99 0 - 9.1-20.9 Violated in 4 structures by 0.07 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 10 assignments used, quality = 0.00: HA3 GLY 110 + HG LEU 418 far 0 89 0 - 5.4-23.6 HA ARG 108 + HG LEU 418 far 0 87 0 - 6.1-25.8 HA ARG 108 + HG LEU 118 far 0 87 0 - 6.9-8.6 HA LEU 122 + HG LEU 118 far 0 95 0 - 7.4-9.9 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.5-9.5 HA3 GLY 110 + HG LEU 118 far 0 89 0 - 8.0-9.8 HA ALA 55 + HG LEU 418 far 0 87 0 - 8.2-23.2 HA ARG 123 + HG LEU 118 far 0 60 0 - 8.7-11.1 HB THR 56 + HG LEU 418 far 0 99 0 - 8.9-21.7 HA ARG 123 + HG LEU 418 far 0 60 0 - 9.5-16.7 Violated in 20 structures by 2.25 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 5.8-7.4 H LEU 122 + HG LEU 418 far 0 96 0 - 8.6-17.1 Violated in 20 structures by 2.75 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.5-2.1 3916/2.1=71, 3921/2.1=67, 1303/3.0=59, 3.0/888=51...(18) H GLU 114 - HG LEU 118 far 0 97 0 - 5.7-6.6 H LEU 118 - HG LEU 418 far 0 99 0 - 6.9-17.8 H GLU 114 - HG LEU 418 far 0 97 0 - 8.8-18.8 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 5.05 A increased from 4.49 A): 2 out of 6 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 99 99 100 100 3.9-5.0 3917/2.1=90, ~3942=63, ~3937=58, 3.0/3888=58...(14) H GLY 121 + HG LEU 118 OK 29 97 30 98 4.9-6.3 619/888=71, 621/3943=54, 3907/3.0=38, 3909/3.0=33...(10) H VAL 104 - HG LEU 118 far 2 97 3 - 5.5-7.3 H GLY 121 - HG LEU 418 far 0 97 0 - 6.7-16.2 H VAL 104 - HG LEU 418 far 0 97 0 - 8.0-20.4 H ALA 115 - HG LEU 418 far 0 99 0 - 8.7-18.5 Violated in 0 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 5.49 A increased from 4.62 A): 2 out of 9 assignments used, quality = 0.96: HE22 GLN 107 + QD2 LEU 118 OK 92 100 93 100 3.9-5.8 2.3/3934=99, 3.8/3933=88, ~3936=78, 488/3938=59...(13) HZ PHE 92 + QD2 LEU 118 OK 46 99 48 98 5.2-6.9 174/6.2=55, 181/6.2=46, 178/1681=40, 3966/7.2=36...(9) QD PHE 92 - QD2 LEU 118 far 7 87 8 - 5.2-7.8 HE22 GLN 59 - QD2 LEU 118 far 5 93 5 - 4.1-10.0 HE22 GLN 59 - QD2 LEU 418 far 2 93 3 - 4.8-15.2 HZ PHE 92 - QD2 LEU 418 far 0 99 0 - 7.3-13.1 HE22 GLN 107 - QD2 LEU 418 far 0 100 0 - 7.3-19.4 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 7.5-12.6 HE22 GLN 64 - QD2 LEU 418 far 0 60 0 - 8.8-20.3 Violated in 0 structures by 0.00 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 5.50 A increased from 4.43 A): 3 out of 6 assignments used, quality = 0.99: H GLN 107 + QD2 LEU 118 OK 83 85 98 100 4.1-5.9 3.3/3933=94, 4.4/3934=79, ~3935=68, 528/3938=53...(11) HE21 GLN 107 + QD2 LEU 118 OK 77 100 78 100 3.7-6.4 2.3/3934=99, 3.8/3933=88, ~3936=78, 1239/3.1=68...(12) H SER 111 + QD2 LEU 118 OK 65 65 100 99 4.0-5.7 1259/3879=51, 566/3917=47, 1261/3685=35, 563/1278=33...(15) H GLN 107 - QD2 LEU 418 far 2 85 3 - 4.6-21.4 H SER 111 - QD2 LEU 418 far 0 65 0 - 6.3-19.3 HE21 GLN 107 - QD2 LEU 418 far 0 100 0 - 8.1-20.3 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 4 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.8-3.1 3.0/887=69, 3921/2.1=64, 3912/2.1=64, 1303/3.1=54...(17) H GLU 114 - QD2 LEU 118 far 2 97 3 - 4.0-5.4 H LEU 118 - QD2 LEU 418 far 0 99 0 - 7.2-16.7 H GLU 114 - QD2 LEU 418 far 0 97 0 - 8.4-17.3 Violated in 4 structures by 0.07 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.32 A increased from 4.06 A): 1 out of 7 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 2.7-4.2 3.0/3937=71, 1286=62, 1282/3880=56, 3870/3879=50...(24) H GLY 121 - QD2 LEU 118 far 0 97 0 - 5.1-6.4 H VAL 104 - QD2 LEU 118 far 0 97 0 - 5.6-7.4 H GLY 121 - QD2 LEU 418 far 0 97 0 - 6.7-15.2 H ALA 115 - QD2 LEU 418 far 0 99 0 - 7.2-17.0 H VAL 104 - QD2 LEU 418 far 0 97 0 - 7.3-18.1 H GLY 128 - QD2 LEU 118 far 0 92 0 - 9.1-18.8 Violated in 1 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 2 out of 8 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.1-4.1 2.3/3936=96, 3.8/3935=83, ~3934=70, 488/3941=68...(14) HZ PHE 92 + QD1 LEU 118 OK 64 99 68 95 4.3-6.2 174/6.2=46, 181/6.2=39, 3966/7.2=30, 117/8.1=25...(10) QD PHE 92 - QD1 LEU 118 far 15 87 18 - 4.4-7.6 HE22 GLN 59 - QD1 LEU 418 far 2 93 3 - 3.9-15.3 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 5.9-10.3 HZ PHE 92 - QD1 LEU 418 far 0 99 0 - 7.7-13.0 QD PHE 92 - QD1 LEU 418 far 0 87 0 - 7.8-12.6 HE22 GLN 107 - QD1 LEU 418 far 0 100 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.99: HE21 GLN 107 + QD1 LEU 118 OK 92 100 93 100 2.4-5.2 2.3/3936=89, 3.8/3935=72, 489/3941=60, ~3934=59...(12) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 2.7-4.4 3.3/3935=81, 4.4/3936=60, ~3933=47, 528/3941=36...(10) H SER 111 - QD1 LEU 118 far 8 65 13 - 4.9-6.0 H GLN 107 - QD1 LEU 418 far 0 85 0 - 6.9-21.4 H SER 111 - QD1 LEU 418 far 0 65 0 - 7.9-19.2 Violated in 1 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 3.0-3.6 3916/2.1=72, 3912/2.1=69, 1303/3.1=58, 4.8=46...(18) H LEU 118 - QD1 LEU 418 far 0 99 0 - 4.9-16.1 H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.6-6.6 H GLU 114 - QD1 LEU 418 far 0 97 0 - 6.7-16.9 Violated in 8 structures by 0.05 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.84 A increased from 4.07 A): 3 out of 7 assignments used, quality = 0.99: H VAL 104 + QD1 LEU 118 OK 95 100 98 98 3.5-5.3 3.0/3941=85, ~3938=44, ~3586=36, 3909/3.1=19...(9) H ALA 115 + QD1 LEU 118 OK 84 90 93 100 3.8-4.8 3.0/3942=90, 3917/2.1=84, ~3937=54, 3913/2.1=53...(24) H GLY 121 + QD1 LEU 118 OK 34 100 35 98 4.3-6.5 619/3.9=71, 1320/5.8=36, 621/6.4=33, 1321/6.2=32...(12) H GLY 121 - QD1 LEU 418 far 2 100 3 - 4.2-15.1 H ALA 115 - QD1 LEU 418 far 0 90 0 - 7.3-16.7 H VAL 104 - QD1 LEU 418 far 0 100 0 - 8.2-18.8 H GLY 128 - QD1 LEU 118 far 0 76 0 - 8.4-18.4 Violated in 0 structures by 0.00 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 0 100 0 - 6.1-8.8 H LEU 93 + QD1 LEU 418 far 0 100 0 - 7.5-16.9 H LEU 62 + QD1 LEU 118 far 0 97 0 - 7.8-11.4 HE1 HIS 51 + QD1 LEU 418 far 0 65 0 - 7.8-18.2 Violated in 20 structures by 2.85 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.38 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.91: HA PRO 109 + QD1 LEU 118 OK 91 100 93 98 3.1-4.6 3.6/3940=66, ~3689=40, ~3685=35, 2.3/3689=23...(15) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 8.2-16.5 HA PRO 109 - QD1 LEU 418 far 0 100 0 - 8.7-20.7 Violated in 6 structures by 0.20 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 418 far 2 100 3 - 3.0-18.6 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 4.5-7.9 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 6.1-16.1 QD1 LEU 118 - HG LEU 418 far 0 100 0 - 6.2-16.8 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 6.7-10.1 QD2 LEU 118 - HG LEU 418 far 0 85 0 - 6.7-16.9 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 418 far 2 85 3 - 3.0-18.6 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 4.5-7.9 QG2 ILE 100 - HG LEU 418 far 0 90 0 - 5.9-13.2 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 6.1-16.1 QD1 LEU 118 - HG LEU 418 far 0 90 0 - 6.2-16.8 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 6.7-8.9 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 6.7-10.1 QD2 LEU 118 - HG LEU 418 far 0 100 0 - 6.7-16.9 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.0-11.2 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 4 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 102 - HG LEU 418 far 0 81 0 - 6.1-18.5 HB3 LEU 118 - HG LEU 418 far 0 100 0 - 9.1-18.9 QB ALA 102 - HG LEU 118 far 0 81 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.6 3.1=100 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 5.7-17.1 HB3 LEU 118 - QD1 LEU 418 far 0 100 0 - 6.8-17.2 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.8-8.1 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 HB VAL 104 - QD2 LEU 118 far 5 65 8 - 3.0-6.0 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 3.6-17.7 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.4-6.8 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 5.4-18.5 HB VAL 104 - QD2 LEU 418 far 0 65 0 - 5.6-17.7 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 5.9-17.0 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.1-7.9 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.5-8.6 HG LEU 118 - QD2 LEU 418 far 0 100 0 - 6.7-16.9 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 6.8-9.5 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 8.7-11.0 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 9.2-13.6 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 14 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 + QD1 LEU 118 OK 22 65 70 48 1.6-3.6 3.0/3941=27, ~3938=10, ~3586=7, 4.0/3922=6...(6) HG LEU 122 - QD1 LEU 118 far 2 100 3 - 3.0-6.3 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 4.5-17.6 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.6-7.4 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 5.0-16.0 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.8-8.3 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 5.9-18.7 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 6.2-8.7 HG LEU 118 - QD1 LEU 418 far 0 100 0 - 6.2-16.8 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 6.8-13.1 HB VAL 104 - QD1 LEU 418 far 0 65 0 - 6.9-17.7 HG LEU 122 - QD1 LEU 418 far 0 100 0 - 7.9-16.3 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.20 A increased from 3.01 A): 2 out of 19 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.0-3.1 3.1=100 HG2 PRO 109 + QD1 LEU 118 OK 48 92 55 96 1.7-4.4 2.3/3940=50, 3.8/3924=27, ~3939=22, ~3689=20...(20) QB GLU 114 - QD1 LEU 118 far 2 99 3 - 3.2-5.5 HG3 PRO 98 - QD1 LEU 418 far 2 85 3 - 3.5-19.9 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 4.2-14.8 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 4.4-6.2 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 5.4-19.2 QB GLU 114 - QD1 LEU 418 far 0 99 0 - 5.5-16.8 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 5.7-10.8 HG2 PRO 109 - QD1 LEU 418 far 0 92 0 - 6.1-18.9 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 6.5-12.5 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 6.7-16.3 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.1-9.4 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 7.1-20.0 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 7.1-18.1 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 7.8-11.8 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 8.9-12.3 HB2 PRO 112 - QD1 LEU 418 far 0 76 0 - 9.3-14.3 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 9.8-12.7 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 3.1=100 QB GLU 114 + QD2 LEU 118 OK 63 95 70 96 1.8-4.3 2.5/3879=47, 3880=44, 2.5/3876=34, 3859/3917=28...(13) HG2 PRO 109 + QD2 LEU 118 OK 22 81 28 97 1.8-5.3 2.3/3689=43, 2.3/3939=35, 2.3/3685=34, ~3940=30...(18) HG3 PRO 97 - QD2 LEU 418 far 2 65 3 - 2.4-16.6 HG2 PRO 109 - QD2 LEU 418 far 0 81 0 - 4.0-18.9 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 4.4-11.3 HG3 PRO 98 - QD2 LEU 418 far 0 71 0 - 5.0-21.9 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 6.0-16.5 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 6.4-12.4 QB GLU 114 - QD2 LEU 418 far 0 95 0 - 7.1-17.3 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 7.2-8.9 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 7.7-19.7 HB2 LEU 118 - QD2 LEU 418 far 0 99 0 - 7.7-18.5 QG GLU 53 - QD2 LEU 418 far 0 68 0 - 8.5-17.9 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 9.4-12.1 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 9.4-12.9 HB2 GLU 60 - QD2 LEU 118 far 0 100 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 1.6-3.2 3935/2.1=71, 2.1/3934=63, 3615=45, ~3936=37...(16) HG2 PRO 97 - QD2 LEU 418 far 2 87 3 - 3.5-16.6 QB GLN 107 - QD2 LEU 418 far 0 100 0 - 4.6-18.3 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 8.2-13.4 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.2-3.3 2.1/3933=73, 3936/2.1=69, 3618=48, ~3935=45...(19) QG GLN 107 - QD2 LEU 418 far 0 100 0 - 6.3-17.7 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 6.3-15.9 HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 6.6-16.2 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 6.6-11.6 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.8-8.9 Violated in 2 structures by 0.02 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.99: QB GLN 107 + QD1 LEU 118 OK 99 100 100 99 1.5-2.5 3933/2.1=62, 2.1/3936=58, 3615=41, ~3934=34...(17) HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 5.6-14.6 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 6.5-12.2 QB GLN 107 - QD1 LEU 418 far 0 100 0 - 6.9-18.5 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 7.1-10.7 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 9.3-17.8 Violated in 1 structures by 0.01 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-3.2 2.1/3935=76, 3934/2.1=68, 3618=51, ~3933=43...(19) HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 5.9-15.8 HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 6.0-15.6 QG GLN 107 - QD1 LEU 418 far 0 100 0 - 7.3-17.5 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 8.4-11.6 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 19 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.4-3.3 3942/2.1=80, 3.0/3917=50, 3888/2.1=46, 3884=40...(23) HA GLN 105 - QD2 LEU 418 far 2 76 3 - 3.3-20.6 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 4.5-6.1 QA GLY 121 - QD2 LEU 418 far 0 68 0 - 5.0-14.9 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 5.1-7.4 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 5.2-6.7 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 5.4-7.5 HA ALA 115 - QD2 LEU 418 far 0 93 0 - 5.6-17.2 QA GLY 106 - QD2 LEU 418 far 0 100 0 - 5.7-20.6 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.1-7.5 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 6.4-11.1 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 6.7-17.1 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 7.5-10.4 HA ALA 116 - QD2 LEU 418 far 0 68 0 - 7.7-13.2 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 8.2-13.1 HA PRO 112 - QD2 LEU 418 far 0 60 0 - 8.3-15.3 QA GLY 127 - QD2 LEU 418 far 0 89 0 - 9.1-22.1 HA GLN 91 - QD2 LEU 418 far 0 85 0 - 9.3-18.8 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.96 A increased from 3.96 A): 1 out of 18 assignments used, quality = 0.88: HA VAL 104 + QD2 LEU 118 OK 88 89 100 99 3.6-5.4 3586/3.1=61, 3588/3934=57, 3941/2.1=54, 488/3914=29...(14) HA3 GLY 94 - QD2 LEU 418 far 5 68 8 - 4.3-18.8 HD2 PRO 97 - QD2 LEU 418 far 2 100 3 - 3.1-16.0 HA2 GLY 110 - QD2 LEU 418 far 2 100 3 - 4.9-21.9 HD3 PRO 98 - QD2 LEU 418 far 2 81 3 - 3.0-19.9 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 5.7-7.4 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.2-7.1 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 6.6-12.0 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 6.7-14.3 HA VAL 104 - QD2 LEU 418 far 0 89 0 - 6.8-18.8 HA GLU 113 - QD2 LEU 418 far 0 90 0 - 7.1-15.4 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 7.2-8.9 HA GLU 54 - QD2 LEU 418 far 0 89 0 - 8.2-17.5 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 8.3-18.1 HD3 PRO 112 - QD2 LEU 418 far 0 99 0 - 8.5-17.3 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 8.7-13.0 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 9.1-16.1 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 9.3-12.7 Violated in 4 structures by 0.04 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.76: HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 2.5-4.6 3940/2.1=93, 3.0/3689=56, 3.0/3685=51, 3675=37...(20) HD2 PRO 109 - QD2 LEU 418 far 2 76 3 - 4.1-20.7 Violated in 1 structures by 0.00 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.75: HD2 PRO 109 + QD1 LEU 118 OK 75 76 100 98 1.5-4.1 3939/2.1=46, 3.6/3924=39, 3675=31, 2.3/3931=25...(21) HD2 PRO 109 - QD1 LEU 418 far 0 76 0 - 6.7-20.6 Violated in 5 structures by 0.10 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 15 assignments used, quality = 0.91: HA VAL 104 + QD1 LEU 118 OK 91 99 100 91 1.5-3.4 3586/3.1=38, 3588/3936=36, 3938/2.1=22, 3.0/3922=17...(15) HD2 PRO 97 - QD1 LEU 418 far 2 65 3 - 4.2-14.2 HA3 GLY 94 - QD1 LEU 418 far 0 100 0 - 4.6-17.3 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 5.9-14.6 HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.4-7.5 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 6.5-13.8 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 6.8-11.8 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 7.0-11.1 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.3-8.2 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.3-9.3 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 7.3-11.3 HA2 GLY 110 - QD1 LEU 418 far 0 63 0 - 7.4-21.9 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 8.2-11.7 HA VAL 104 - QD1 LEU 418 far 0 99 0 - 8.8-18.8 HD3 PRO 112 - QD1 LEU 418 far 0 92 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 16 assignments used, quality = 0.96: HA ALA 115 + QD1 LEU 118 OK 96 99 100 97 1.7-2.6 3937/2.1=53, 3888/2.1=38, 4118/3.1=22, 3884=22...(18) HA GLN 105 - QD1 LEU 118 poor 14 60 23 - 2.9-5.4 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 4.2-5.7 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 4.5-6.2 HA GLN 105 - QD1 LEU 418 far 0 60 0 - 4.9-20.9 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 5.7-16.4 HA ALA 116 - QD1 LEU 418 far 0 83 0 - 6.3-13.0 HA ALA 115 - QD1 LEU 418 far 0 99 0 - 6.7-17.0 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.2-10.5 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.2-10.3 QA GLY 106 - QD1 LEU 418 far 0 99 0 - 7.3-20.8 QA GLY 127 - QD1 LEU 418 far 0 76 0 - 7.6-22.0 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 7.6-12.9 HA GLN 91 - QD1 LEU 418 far 0 71 0 - 8.7-18.9 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 9.6-13.3 HA LEU 89 - QD1 LEU 418 far 0 98 0 - 9.8-17.6 Violated in 1 structures by 0.02 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.42: HA VAL 119 + HG LEU 118 OK 42 100 45 94 3.3-5.7 5.3/888=41, ~1311=34, ~1310=33, 6.3/3912=31...(9) Violated in 12 structures by 0.36 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 96 - HA VAL 119 poor 17 76 23 - 3.5-7.4 HB3 ARG 103 - HA VAL 119 poor 7 85 28 32 2.9-7.0 3556/4006=23, 5.2/3946=7, 3556/3946=4 HG LEU 96 - HA VAL 419 far 0 76 0 - 6.6-15.0 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 6.7-10.3 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 6.8-10.5 QB ALA 61 - HA VAL 119 far 0 100 0 - 6.9-10.7 HB3 GLU 113 - HA VAL 419 far 0 81 0 - 9.6-19.6 HB3 PRO 112 - HA VAL 119 far 0 97 0 - 9.9-14.3 Violated in 14 structures by 0.56 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 5.48 A increased from 4.61 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HA VAL 119 OK 100 100 100 100 2.6-5.8 3953/3958=85, 2.1/2730=84, 3468/3947=58, 3469/3948=52...(6) HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 4.0-5.6 1879=97, 3.1/4006=96, 1.8/1882=94, 3.0/4002=90...(9) HG12 ILE 100 - HA VAL 419 far 0 100 0 - 7.9-13.6 Violated in 0 structures by 0.00 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 4 out of 14 assignments used, quality = 0.84: QD1 LEU 122 + HA VAL 119 OK 54 63 98 89 1.7-3.6 4006=51, 2.1/4002=41, 3.1/1882=27, 4.8/616=21...(7) QD2 LEU 122 + HA VAL 119 OK 35 60 65 90 1.7-5.2 2.1/4006=58, 2.1/4002=41, 3.1/1882=27, 4.8/616=21...(7) QQG VAL 104 + HA VAL 119 OK 31 71 95 46 1.7-3.5 3591/3947=17, 3592/3948=12, 3585/616=11, ~3955=6...(8) QD1 ILE 100 + HA VAL 119 OK 20 89 38 60 1.9-5.1 2730=25, ~3953=17, 3472/3948=17, 2726/3.0=12...(6) QG2 ILE 100 - HA VAL 119 poor 15 100 25 61 2.3-5.3 3.0/2730=25, 3465/3948=20, 1675/616=13, ~3953=12...(6) QD2 LEU 118 - HA VAL 119 far 0 87 0 - 4.4-6.0 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 4.5-8.1 QQG VAL 104 - HA VAL 419 far 0 71 0 - 5.9-12.5 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 6.2-15.5 QD1 ILE 100 - HA VAL 419 far 0 89 0 - 6.8-10.2 QG2 ILE 100 - HA VAL 419 far 0 100 0 - 7.6-12.3 QD1 LEU 122 - HA VAL 419 far 0 63 0 - 8.7-13.3 QD2 LEU 118 - HA VAL 419 far 0 87 0 - 9.4-15.0 QD2 LEU 122 - HA VAL 419 far 0 60 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HA VAL 119 OK 97 99 98 100 3.1-4.8 3319/3958=89, 1754/3.2=86, 1314/3.0=70, 2.1/3948=66...(14) QD1 LEU 96 - HA VAL 419 far 2 99 3 - 4.8-12.8 Violated in 0 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HA VAL 119 OK 97 99 98 100 3.6-6.0 1753/3.2=92, 1744/3958=91, 2.1/3947=87, 3472/2730=70...(16) QD2 LEU 96 - HA VAL 419 far 0 99 0 - 6.2-10.9 Violated in 3 structures by 0.06 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.70 A increased from 3.29 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QG1 VAL 119 OK 97 100 98 100 1.5-4.1 1744=92, 2.1/3951=81, 1753/2.1=74, 2.1/3952=55...(15) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 5.2-7.7 Violated in 3 structures by 0.05 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 5.5-7.3 QD2 LEU 62 + QG1 VAL 419 far 0 100 0 - 6.8-8.8 Violated in 20 structures by 2.25 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.5-2.5 3319=87, 2.1/3949=52, 2.1/3952=39, 1754/2.1=38...(15) QD1 LEU 96 - QG1 VAL 419 far 0 99 0 - 3.9-9.8 Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 4.28 A increased from 3.43 A): 1 out of 7 assignments used, quality = 0.83: HG LEU 96 + QG1 VAL 119 OK 83 85 98 100 1.6-4.5 2.1/3951=93, 2.1/3949=85, ~1753=57, ~1754=57...(8) HB2 LEU 122 - QG1 VAL 119 far 10 99 10 - 4.4-6.6 HG2 ARG 103 - QG1 VAL 119 far 2 78 3 - 4.6-8.0 HG LEU 96 - QG1 VAL 419 far 0 85 0 - 5.4-10.6 HB2 LEU 122 - QG1 VAL 419 far 0 99 0 - 8.4-14.5 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.6-12.3 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 9.1-13.9 Violated in 1 structures by 0.01 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 4.39 A increased from 3.90 A): 1 out of 6 assignments used, quality = 0.86: HG12 ILE 100 + QG1 VAL 119 OK 86 100 93 92 1.8-5.3 3468/3951=56, 3469/3949=46, ~2730=35, 3945/3958=22...(8) HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.5-7.2 HG12 ILE 100 - QG1 VAL 419 far 0 100 0 - 6.7-11.1 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 7.3-13.4 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 7.6-10.2 HB3 LEU 122 - QG1 VAL 419 far 0 99 0 - 9.7-14.6 Violated in 2 structures by 0.09 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 3 out of 18 assignments used, quality = 0.58: HG LEU 122 + QG2 VAL 119 OK 35 87 43 94 3.6-6.3 4002/3.2=43, ~4006=32, 3988/3978=24, ~1882=20...(13) HB VAL 104 + QG2 VAL 119 OK 20 95 48 45 3.3-6.2 3589/1754=39, ~3946=7, 3930/6.2=4 HG LEU 118 + QG2 VAL 119 OK 20 87 28 84 3.9-6.0 3943/3.2=40, 4.8/3979=36, 3912/4191=25, 888/6.0=20...(7) QB ARG 123 - QG2 VAL 119 far 8 81 10 - 2.7-6.8 HB2 LEU 93 - QG2 VAL 419 far 6 78 8 - 3.3-15.0 HB3 GLN 101 - QG2 VAL 119 far 5 100 5 - 4.2-7.6 HB3 GLN 101 - QG2 VAL 419 lone 1 100 23 5 2.7-13.8 4.5/3978=5 HB VAL 104 - QG2 VAL 419 far 0 95 0 - 4.9-12.2 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.3-9.8 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.7-10.4 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 6.9-12.2 HG LEU 118 - QG2 VAL 419 far 0 87 0 - 7.5-11.0 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 8.2-14.5 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.4-10.9 HG LEU 122 - QG2 VAL 419 far 0 87 0 - 9.1-11.9 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 9.7-15.0 HB3 GLU 125 - QG2 VAL 419 far 0 89 0 - 9.9-16.4 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 10.0-12.5 Violated in 8 structures by 0.15 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.30 A increased from 3.82 A): 2 out of 8 assignments used, quality = 0.88: HG LEU 96 + QG2 VAL 119 OK 83 85 98 100 1.8-4.5 2.1/1753=89, 2.1/1754=89, 3952/2.1=74, ~3951=61...(12) HB2 LEU 122 + QG2 VAL 119 OK 29 99 30 97 3.8-6.4 1882/3.2=52, 1326/3978=40, 3.0/3955=32, ~1879=31...(11) HG LEU 96 - QG2 VAL 419 poor 17 85 20 - 3.4-10.7 HG2 ARG 103 - QG2 VAL 119 far 8 78 10 - 3.4-8.3 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 8.3-14.7 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.1-13.5 HG2 GLN 91 - QG2 VAL 419 far 0 89 0 - 9.1-15.0 HB2 LEU 122 - QG2 VAL 419 far 0 99 0 - 9.4-12.6 Violated in 1 structures by 0.00 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.86: HB2 ASP 120 + QG2 VAL 119 OK 86 89 98 100 2.3-4.1 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=79...(14) QB TYR 52 - QG2 VAL 119 far 15 100 15 - 4.5-6.7 HB2 ASP 120 - QG2 VAL 419 far 13 89 15 - 4.1-11.4 QB TYR 52 - QG2 VAL 419 far 10 100 10 - 3.6-9.4 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 99 2.0-3.1 3.2=93, 3.0/3969=51, 3.6/807=32, 3947/3319=22...(12) HA VAL 119 - QG1 VAL 419 far 0 100 0 - 7.4-11.4 Violated in 1 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 8 assignments used, quality = 0.96: HA ALA 116 + QG1 VAL 119 OK 94 98 98 98 1.5-3.3 3883=59, 1759/2.1=53, 117/174=43, 624/807=28...(13) HA ALA 115 + QG1 VAL 119 OK 34 81 55 76 2.1-5.0 3883=28, 5.4/3883=17, 4121/4239=14, 3893/163=13...(10) HD2 PRO 98 - QG1 VAL 419 far 2 87 3 - 4.0-15.5 HA ALA 116 - QG1 VAL 419 far 0 98 0 - 5.3-9.5 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.9-10.0 HA ALA 115 - QG1 VAL 419 far 0 81 0 - 7.3-12.9 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 7.5-10.2 HA LEU 89 - QG1 VAL 419 far 0 83 0 - 8.6-14.1 Violated in 2 structures by 0.01 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 116 + HB VAL 119 far 7 98 8 - 2.7-5.8 HA ALA 115 + HB VAL 119 far 2 81 3 - 2.6-7.9 HD2 PRO 98 + HB VAL 419 far 0 87 0 - 4.6-18.4 HA ALA 116 + HB VAL 419 far 0 98 0 - 7.1-11.8 HD2 PRO 98 + HB VAL 119 far 0 87 0 - 8.9-11.0 HA LEU 89 + HB VAL 119 far 0 83 0 - 9.7-14.2 Violated in 18 structures by 1.12 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 4 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 2.9-4.2 616=99, 3995/4006=77, 1324/4002=76, 594/3.6=62...(14) HE21 GLN 101 - HA VAL 419 far 3 60 5 - 5.0-18.8 HE21 GLN 101 - HA VAL 119 far 0 60 0 - 8.1-10.4 H LEU 122 - HA VAL 419 far 0 100 0 - 9.0-17.0 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.4-3.6 3.6=100 H ASP 120 - HA VAL 419 far 0 95 0 - 7.4-15.1 H ALA 55 - HA VAL 119 far 0 100 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 7 assignments used, quality = 0.40: HZ PHE 92 + HB VAL 119 OK 40 99 40 100 3.7-6.1 174/2.1=95, 181/2.1=74, ~163=64, ~3973=63...(10) HE22 GLN 59 - HB VAL 419 far 11 90 13 - 4.4-16.6 HE22 GLN 59 - HB VAL 119 far 5 90 5 - 4.9-11.0 HE22 GLN 107 - HB VAL 119 far 2 100 3 - 5.2-8.4 QD PHE 92 - HB VAL 119 far 2 83 3 - 5.2-8.0 QD PHE 92 - HB VAL 419 far 0 83 0 - 7.8-11.9 HZ PHE 92 - HB VAL 419 far 0 99 0 - 8.0-11.5 Violated in 16 structures by 0.92 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-3.6 3.8=84, 1312/2.1=81, 3979/2.1=66, 599/4.3=42...(13) H VAL 119 - HB VAL 419 far 0 100 0 - 8.4-12.9 Violated in 4 structures by 0.02 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.48 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + HB VAL 119 OK 95 95 100 100 2.7-4.4 4.3=100 H ASP 120 - HB VAL 419 far 0 95 0 - 5.7-14.5 H ALA 55 - HB VAL 119 far 0 100 0 - 8.0-13.2 H ALA 55 - HB VAL 419 far 0 100 0 - 9.9-18.9 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 4 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.4-2.6 1312=96, 3.0/3958=46, 3967/2.1=44, 3979/2.1=44...(19) H VAL 119 - QG1 VAL 419 far 0 99 0 - 6.4-11.2 H GLN 91 - QG1 VAL 419 far 0 99 0 - 8.5-15.3 H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.7-10.9 Violated in 2 structures by 0.04 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.3-4.0 807=94, 806/2.1=72, 599/3969=67, 3.6/3958=63...(16) H ASP 120 - QG1 VAL 419 far 2 95 3 - 4.5-12.1 H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.3-11.9 H ALA 55 - QG1 VAL 419 far 0 100 0 - 8.7-16.6 Violated in 2 structures by 0.01 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 1 out of 10 assignments used, quality = 0.85: HZ PHE 92 + QG1 VAL 119 OK 85 92 93 100 1.7-3.3 174=92, 2.2/163=66, 3966/2.1=40, 181/2.1=38...(18) QD PHE 92 - QG1 VAL 119 far 17 97 18 - 3.4-5.3 H LEU 96 - QG1 VAL 419 far 6 63 10 - 1.8-12.1 HE22 GLN 59 - QG1 VAL 419 poor 5 99 23 20 2.0-13.8 3353/3319=5, 4254/2139=4, 3976/2.1=4, 4260/2133=4...(6) HE22 GLN 59 - QG1 VAL 119 far 2 99 3 - 3.7-8.4 H LEU 96 - QG1 VAL 119 far 2 63 3 - 4.1-7.4 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 4.7-6.8 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 5.3-9.6 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 5.6-9.6 HE22 GLN 107 - QG1 VAL 419 far 0 99 0 - 9.4-15.4 Violated in 5 structures by 0.20 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 1.7-3.8 163=99, 2.2/174=69, 165/3951=48, 3977/2.1=39...(18) QE PHE 92 - QG1 VAL 419 far 0 99 0 - 5.0-8.7 HD2 HIS 51 - QG1 VAL 419 far 0 85 0 - 8.4-16.4 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 9.0-12.4 Violated in 1 structures by 0.01 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 1.5-3.6 238=94, 2.2/250=77, 240/1753=59, 3975/2.1=49...(15) QE TYR 52 - QG2 VAL 419 far 2 96 3 - 4.0-7.6 Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 1.9-5.2 238/2.1=95, 109/163=78, 240/3949=78, ~250=72...(11) QE TYR 52 - QG1 VAL 419 far 2 96 3 - 5.3-9.1 Violated in 3 structures by 0.01 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 4.72 A increased from 3.97 A): 3 out of 10 assignments used, quality = 0.94: HZ PHE 92 + QG2 VAL 119 OK 87 92 95 100 1.9-5.4 3972/2.1=91, 181=89, 2.2/3977=73, 3966/2.1=73...(18) HE22 GLN 59 + QG2 VAL 119 OK 33 99 43 79 3.5-7.3 167/841=29, 855/7.4=24, 866/1758=19, 4254/2140=16...(9) QD PHE 92 + QG2 VAL 119 OK 24 97 25 100 4.5-6.5 151/2.1=84, 2.2/3977=73, ~163=66, ~3973=65...(16) H LEU 96 - QG2 VAL 119 poor 19 63 30 - 4.3-6.7 HE22 GLN 59 - QG2 VAL 419 poor 15 99 38 41 3.4-11.9 167/841=11, 4254/2140=10, 4260/2131=8, 866/2156=6...(8) HZ PHE 92 - QG2 VAL 419 far 5 92 5 - 5.0-8.7 H LEU 96 - QG2 VAL 419 lone 4 63 43 17 1.6-12.4 4254/2140=7, 4260/2131=7, 164/841=3 QD PHE 92 - QG2 VAL 419 far 2 97 3 - 4.9-10.0 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 5.8-8.0 HE22 GLN 107 - QG2 VAL 419 far 0 99 0 - 8.6-14.7 Violated in 1 structures by 0.01 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.78 A increased from 4.50 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.7-4.7 163/2.1=96, 2.2/181=74, ~174=68, 165/1754=66...(22) QE PHE 92 - QG2 VAL 419 far 10 100 10 - 4.3-8.4 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 7.7-14.7 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 7.7-9.8 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 7.8-13.0 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 8.6-11.1 Violated in 1 structures by 0.01 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.0-5.0 616/3.2=78, 1328/2.1=66, 594/806=66, 614/1761=57...(11) HE21 GLN 101 - QG2 VAL 419 poor 19 60 45 69 1.5-13.8 58/238=68 HE21 GLN 101 - QG2 VAL 119 far 6 60 10 - 4.9-8.0 H LEU 122 - QG2 VAL 419 far 0 100 0 - 7.9-12.0 HE21 GLN 64 - QG2 VAL 419 far 0 100 0 - 8.6-15.0 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.0-3.6 1312/2.1=84, 3.9=82, 3967/2.1=69, 599/806=52...(21) H VAL 119 - QG2 VAL 419 far 0 100 0 - 6.8-9.7 H GLN 91 - QG2 VAL 419 far 0 89 0 - 8.9-16.5 Violated in 0 structures by 0.00 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.3-3.3 806=95, 3970/2.1=69, 3.0/1761=56, 599/3979=55...(16) H ASP 120 - QG2 VAL 419 far 0 95 0 - 6.0-10.1 H ALA 55 - QG2 VAL 419 far 0 100 0 - 7.0-14.2 H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 8 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.6-2.9 2.5=100 H LEU 122 - QA GLY 406 far 0 70 0 - 6.2-22.9 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.3-10.2 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 6.3-21.6 HE21 GLN 59 - QA GLY 406 far 0 33 0 - 8.5-22.7 H LEU 122 - QA GLY 421 far 0 100 0 - 8.5-16.1 H LEU 122 - QA GLY 106 far 0 70 0 - 8.6-10.6 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 11 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 421 far 2 99 3 - 1.9-20.2 H GLY 121 - QA GLY 406 far 0 69 0 - 4.4-23.1 H VAL 104 - QA GLY 106 far 0 69 0 - 5.0-6.2 H VAL 104 - QA GLY 121 far 0 99 0 - 7.4-9.1 H ALA 115 - QA GLY 421 far 0 71 0 - 7.9-16.9 H ALA 115 - QA GLY 121 far 0 71 0 - 8.9-11.1 H GLY 121 - QA GLY 421 far 0 99 0 - 9.5-14.1 H GLY 121 - QA GLY 106 far 0 69 0 - 9.8-12.2 H ALA 115 - QA GLY 406 far 0 43 0 - 9.8-23.4 H ALA 115 - QA GLY 106 far 0 43 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 2.9=100 HE21 GLN 101 - HA LEU 422 far 0 65 0 - 9.1-24.3 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.77 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 2.8-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.1-3.1 1326=86, 1324/3.0=67, 1327/1.8=66, 3995/3.1=54...(17) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.4-3.7 4.0=99 HE21 GLN 101 - HB3 LEU 422 far 0 85 0 - 7.9-22.5 HE21 GLN 59 - HB3 LEU 122 far 0 78 0 - 9.6-15.0 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.7-13.3 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 4 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 1.5-2.9 1324=99, 3995/2.1=72, 1326/3.0=71, 3991/2.1=62...(16) HE21 GLN 101 - HG LEU 422 far 0 65 0 - 6.8-22.4 HE21 GLN 59 - HG LEU 122 far 0 57 0 - 7.5-13.3 HE21 GLN 59 - HG LEU 422 far 0 57 0 - 8.1-17.4 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.46 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.2-4.7 593/1324=77, 3992/2.1=73, 5.4=56, 1881/3.0=54...(19) H LEU 118 - HG LEU 122 far 3 100 3 - 5.0-7.2 Violated in 3 structures by 0.03 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 7.8-16.7 H ALA 115 + HG LEU 122 far 0 95 0 - 8.9-12.0 H GLY 128 + HG LEU 422 far 0 99 0 - 9.3-27.9 Violated in 20 structures by 5.23 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.13 A increased from 3.89 A): 1 out of 7 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.6-4.2 1324/2.1=95, 2.9/565=84, 3995/2.1=81, 1326/3.1=77...(19) HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 6.1-18.9 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 6.7-15.8 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.1-12.6 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 7.4-13.1 H LEU 122 - QD2 LEU 422 far 0 100 0 - 7.7-15.1 H PHE 47 - QD2 LEU 86 far 0 78 0 - 7.8-13.7 Violated in 3 structures by 0.01 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.47 A increased from 4.21 A): 1 out of 8 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 1.7-4.6 3.6/565=81, 3989/2.1=74, 5.1=68, 593/3991=60...(20) H GLN 82 - QD2 LEU 86 poor 16 65 25 - 3.6-6.3 H GLN 82 - QD2 LEU 386 far 0 65 0 - 5.5-12.8 H LEU 118 - QD2 LEU 122 far 0 100 0 - 5.8-7.7 H LEU 118 - QD2 LEU 422 far 0 100 0 - 7.6-14.5 H ALA 43 - QD2 LEU 86 far 0 48 0 - 8.1-13.9 H GLU 114 - QD2 LEU 386 far 0 77 0 - 8.7-17.5 H ARG 123 - QD2 LEU 422 far 0 60 0 - 9.2-14.7 Violated in 3 structures by 0.03 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.94: H ARG 103 + QD1 LEU 122 OK 94 99 98 97 3.3-5.0 3560/4007=52, 3566/3556=33, 486/726=27, 3.0/3559=25...(15) H ILE 100 - QD1 LEU 122 far 10 100 10 - 4.3-6.8 H ILE 100 - QD1 LEU 422 far 0 100 0 - 7.5-14.1 H ARG 103 - QD1 LEU 422 far 0 99 0 - 8.1-17.2 Violated in 3 structures by 0.04 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.58 A increased from 3.37 A): 1 out of 2 assignments used, quality = 0.94: H LEU 122 + QD1 LEU 122 OK 94 97 98 100 3.1-4.0 1324/2.1=81, 1326/4014=68, 3991/2.1=53, 1327/4013=49...(17) H LEU 122 - QD1 LEU 422 far 0 97 0 - 6.9-15.5 Violated in 2 structures by 0.05 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 + QD1 LEU 122 far 0 99 0 - 5.5-13.9 H ALA 115 + QD1 LEU 122 far 0 95 0 - 6.8-11.0 H GLY 128 + QD1 LEU 422 far 0 99 0 - 8.5-24.9 H ALA 115 + QD1 LEU 422 far 0 95 0 - 9.4-16.9 Violated in 20 structures by 3.58 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 6.2-7.6 H SER 79 + QD2 LEU 386 far 0 100 0 - 7.2-14.4 H LEU 68 + QD2 LEU 86 far 0 60 0 - 7.8-11.1 H LEU 68 + QD2 LEU 386 far 0 60 0 - 7.9-15.6 Violated in 20 structures by 2.28 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 2 100 3 - 3.3-8.7 HG12 ILE 100 - HB2 LEU 422 far 0 100 0 - 8.6-17.4 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 poor 16 81 33 61 2.0-5.5 4012/3.1=12, ~4008=12, ~4007=11, 2.9/4000=10...(13) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 6.5-11.9 HG LEU 96 - HB3 LEU 422 far 0 83 0 - 8.9-18.5 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 8 assignments used, quality = 0.99: 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 43 65 78 84 1.9-5.1 4011/3.1=23, 4015/4013=20, 568/1.8=17, ~4008=15...(17) HB3 GLU 125 - HB3 LEU 122 lone 2 99 23 8 2.6-8.9 1337/7.8=7, 563/3.0=2 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.0-8.4 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 6.5-9.9 HB3 GLN 101 - HB3 LEU 422 far 0 99 0 - 6.7-21.7 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 7.3-10.7 HB VAL 104 - HB3 LEU 422 far 0 78 0 - 8.2-21.2 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 - 6.2-9.4 HG12 ILE 100 - HA LEU 422 far 0 100 0 - 8.8-18.9 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 = 0.97: HA VAL 119 + HG LEU 122 OK 97 100 98 100 1.7-4.4 4006/2.1=87, 616/1324=60, 1882/3.0=51, 1879/3.0=39...(11) Violated in 3 structures by 0.05 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.68 A increased from 4.40 A): 1 out of 10 assignments used, quality = 0.76: QA GLY 121 + HG LEU 122 OK 76 78 98 100 3.7-5.0 2.5/1324=97, 3607=87, 2.5/1318=72, ~3995=60...(19) QA GLY 127 - HG LEU 122 far 2 95 3 - 4.6-14.2 HA GLN 105 - HG LEU 422 far 2 85 3 - 5.0-23.8 HA ALA 115 - HG LEU 122 far 0 87 0 - 6.2-9.8 QA GLY 106 - HG LEU 122 far 0 100 0 - 6.6-9.9 QA GLY 106 - HG LEU 422 far 0 100 0 - 6.7-22.3 QA GLY 121 - HG LEU 422 far 0 78 0 - 6.8-17.1 QA GLY 127 - HG LEU 422 far 0 95 0 - 7.2-24.7 HA GLN 105 - HG LEU 122 far 0 85 0 - 8.8-10.5 HA GLN 59 - HG LEU 122 far 0 100 0 - 9.5-14.9 Violated in 3 structures by 0.03 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.74 A increased from 4.46 A): 1 out of 5 assignments used, quality = 0.93: HA LEU 118 + HG LEU 122 OK 93 100 98 95 3.5-5.1 3.0/4017=62, 619/1318=58, 5.3/4002=46, 528=34 HA ARG 103 - HG LEU 122 far 0 96 0 - 5.6-7.4 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 6.3-15.2 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 7.2-17.4 HA ARG 103 - HG LEU 422 far 0 96 0 - 9.1-22.2 Violated in 4 structures by 0.06 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 4.52 A increased from 3.81 A): 2 out of 9 assignments used, quality = 0.89: HA ILE 100 + QD1 LEU 122 OK 75 96 98 80 1.9-4.6 3496/3994=25, 3461/4007=21, 425/2.1=20, 3549/4036=16...(12) QA GLY 121 + QD1 LEU 122 OK 57 78 73 100 4.5-5.3 2.5/3995=87, ~1324=64, 5.2/4014=55, 5.6=54...(20) QA GLY 121 - QD1 LEU 422 far 2 78 3 - 4.0-15.7 HA GLN 105 - QD1 LEU 422 far 0 71 0 - 5.2-20.6 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.7-8.4 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.3-12.9 HB3 SER 111 - QD1 LEU 122 far 0 100 0 - 9.6-14.1 HA ILE 100 - QD1 LEU 422 far 0 96 0 - 9.7-14.4 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.9-14.5 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 2 assignments used, quality = 0.90: HA VAL 119 + QD1 LEU 122 OK 90 100 98 92 1.7-3.6 4002/2.1=48, 616/3995=34, 1882/3.1=32, 1879/4013=23...(10) HA VAL 119 - QD1 LEU 422 far 0 100 0 - 8.7-13.3 Violated in 1 structures by 0.05 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 4.21 A increased from 3.96 A): 1 out of 5 assignments used, quality = 0.97: QD ARG 103 + QD1 LEU 122 OK 97 100 98 100 1.6-4.2 4008/2.1=79, 3560/3994=40, 3546=33, 3.3/3556=31...(25) QD ARG 124 - QD1 LEU 122 far 0 87 0 - 4.9-9.4 HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.0-8.5 HD3 PRO 97 - QD1 LEU 422 far 0 100 0 - 8.1-13.3 QD ARG 103 - QD1 LEU 422 far 0 100 0 - 8.6-16.9 Violated in 3 structures by 0.04 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.84 A increased from 3.61 A): 1 out of 15 assignments used, quality = 0.98: QD ARG 103 + QD2 LEU 122 OK 98 100 100 98 2.0-3.9 4007/2.1=60, 2.5/4036=34, 2.5/4038=31, 3546=28...(21) QD ARG 124 - QD2 LEU 122 far 11 71 15 - 3.3-7.3 HA LEU 73 - QD2 LEU 86 far 7 72 10 - 3.9-7.4 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 4.6-10.1 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 5.1-16.8 HD2 ARG 108 - QD2 LEU 422 far 0 71 0 - 6.2-23.7 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 6.7-12.3 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 7.3-10.8 HD3 PRO 97 - QD2 LEU 422 far 0 97 0 - 7.8-15.1 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 7.9-13.1 HA LEU 73 - QD2 LEU 386 far 0 72 0 - 8.2-12.0 QD ARG 103 - QD2 LEU 422 far 0 100 0 - 8.6-16.6 HB2 PHE 50 - QD2 LEU 86 far 0 69 0 - 9.7-14.0 HB2 PHE 47 - QD2 LEU 386 far 0 44 0 - 9.8-15.0 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.8-15.0 Violated in 3 structures by 0.01 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 11 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.4 3.1=100 HG12 ILE 100 - QD2 LEU 122 far 15 100 15 - 2.4-7.8 ?HB3 LEU 73 - QD2 LEU 86 poor 14 34 40 - 2.5-6.9 QG ARG 66 - QD2 LEU 386 far 3 66 5 - 3.6-13.8 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 4.5-8.6 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 5.6-9.4 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 6.7-13.4 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 7.1-16.0 HG12 ILE 100 - QD2 LEU 422 far 0 100 0 - 7.6-14.7 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 9.2-11.9 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 24 assignments used, quality = 1.00: HG LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD2 LEU 122 OK 60 83 85 85 1.6-5.4 3.3/4008=24, 4015/2.1=18, 3556=16, 2.9/4036=15...(20) HB3 GLU 125 - QD2 LEU 122 far 12 100 13 - 2.1-6.5 HB VAL 104 - QD2 LEU 122 far 5 60 8 - 3.0-6.9 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 4.3-15.3 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 5.1-8.8 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 5.1-18.6 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 5.2-9.3 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.4-7.4 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 5.6-10.0 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.0-9.9 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.6-10.0 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 7.4-13.9 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 7.7-18.4 HB VAL 104 - QD2 LEU 422 far 0 60 0 - 8.0-17.4 HB2 LEU 65 - QD2 LEU 386 far 0 73 0 - 8.1-14.2 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 8.1-14.2 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.4-13.1 HB2 LEU 93 - QD2 LEU 422 far 0 99 0 - 8.6-20.2 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.0-14.2 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.5-13.0 HG LEU 118 - QD2 LEU 422 far 0 100 0 - 9.6-15.4 HB3 ARG 103 - QD2 LEU 422 far 0 83 0 - 9.6-16.8 HB3 GLU 113 - QD2 LEU 422 far 0 87 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 3.18 A increased from 2.82 A): 2 out of 12 assignments used, quality = 0.98: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.0-3.2 3.1=100 HG2 ARG 103 + QD2 LEU 122 OK 49 65 80 94 1.7-4.3 2.5/4008=44, 1.8/4036=30, ~4007=22, 2.9/4011=22...(20) QB ARG 66 - QD2 LEU 386 far 4 78 5 - 3.6-12.1 HB2 LYS 80 - QD2 LEU 386 far 3 69 5 - 2.0-15.5 HG LEU 96 - QD2 LEU 122 far 2 93 3 - 3.8-10.2 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 4.4-8.2 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 5.7-10.9 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.5-8.8 HG LEU 96 - QD2 LEU 422 far 0 93 0 - 8.0-16.2 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 8.0-12.5 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.5-11.3 HB2 LEU 122 - QD2 LEU 422 far 0 96 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.1-2.8 3.1=88, 1.8/4014=78, 1327/3995=28, ~565=20...(14) HG12 ILE 100 - QD1 LEU 122 far 10 99 10 - 3.0-6.2 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.2-9.8 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 7.3-15.8 HG12 ILE 100 - QD1 LEU 422 far 0 99 0 - 7.9-13.4 HB3 LEU 122 - QD1 LEU 422 far 0 100 0 - 9.6-15.5 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 = 0.80: HB2 LEU 122 + QD1 LEU 122 OK 80 85 100 95 1.9-2.3 3.1=58, 1.8/4013=52, 1326/3995=26, 570/2.1=19...(14) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.2-8.0 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 6.2-10.8 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 7.2-11.7 HG LEU 96 - QD1 LEU 422 far 0 99 0 - 8.1-14.1 HB2 LEU 122 - QD1 LEU 422 far 0 85 0 - 8.6-15.7 Violated in 1 structures by 0.01 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 14 assignments used, quality = 0.99: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD1 LEU 122 OK 41 65 80 79 1.7-3.7 4011/2.1=17, 3.3/4007=16, 4.0/3994=12, 1.8/3543=11...(21) HB VAL 104 - QD1 LEU 122 poor 7 78 40 22 1.8-5.7 3.0/452=9, 456=8, 4.0/726=6 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 3.5-8.3 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 3.6-7.1 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 5.5-17.0 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.8-8.3 HB VAL 104 - QD1 LEU 422 far 0 78 0 - 6.9-17.2 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 7.7-19.3 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.9-12.5 HB3 GLU 113 - QD1 LEU 422 far 0 71 0 - 8.4-18.0 HG LEU 118 - QD1 LEU 422 far 0 98 0 - 9.0-16.2 HG LEU 122 - QD1 LEU 422 far 0 98 0 - 9.1-14.9 HB3 ARG 103 - QD1 LEU 422 far 0 65 0 - 10.0-17.5 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 4.7-8.3 HG12 ILE 100 - HG LEU 422 far 0 99 0 - 7.5-17.5 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 7.6-11.6 HB2 LEU 96 - HG LEU 422 far 0 71 0 - 8.1-20.1 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.98 A increased from 4.19 A): 1 out of 4 assignments used, quality = 0.69: HB3 LEU 118 + HG LEU 122 OK 69 76 100 91 3.1-5.1 3.0/4004=71, 6.0/4002=43, 540=18, 3909/1318=17 QB ALA 102 - HG LEU 422 far 15 100 15 - 5.1-20.2 QB ALA 102 - HG LEU 122 far 0 100 0 - 7.2-8.3 QB ALA 55 - HG LEU 422 far 0 97 0 - 8.8-19.6 Violated in 3 structures by 0.04 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HG LEU 122 far 2 100 3 - 2.8-5.6 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 4.0-7.7 QQG VAL 104 - HG LEU 422 far 0 100 0 - 6.2-14.7 QD1 ILE 100 - HG LEU 422 far 0 97 0 - 6.9-12.8 QD1 LEU 122 - HG LEU 422 far 0 100 0 - 9.1-14.9 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 7 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.4 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.1-2.8 3.1=100 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 3.8-6.3 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 4.3-7.6 QQG VAL 104 - HB3 LEU 422 far 0 98 0 - 7.0-15.1 QD1 ILE 100 - HB3 LEU 422 far 0 89 0 - 9.2-12.5 QD1 LEU 122 - HB3 LEU 422 far 0 99 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 3 out of 10 assignments used, quality = 0.95: QD2 LEU 122 + HA ARG 123 OK 69 99 70 100 2.3-6.1 3992/3.0=61, 3079/3.6=52, 934=49, 564/5.4=47...(19) QG2 ILE 100 + HA ARG 123 OK 66 71 100 93 1.7-4.0 4039/2.5=51, 3.0/3484=40, 2.1/1231=33, 1676/3.6=26...(10) QD1 ILE 100 + HA ARG 123 OK 49 100 55 90 3.8-5.8 2729/1235=53, 3484=46, 3.2/1231=27, ~4039=27...(8) QD1 LEU 122 - HA ARG 123 far 17 99 18 - 4.2-6.1 QQG VAL 104 - HA ARG 123 far 0 100 0 - 5.2-7.3 QQG VAL 104 - HA ARG 423 far 0 100 0 - 6.3-14.4 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 8.4-11.6 QG2 ILE 100 - HA ARG 423 far 0 71 0 - 8.5-12.0 QD1 LEU 122 - HA ARG 423 far 0 99 0 - 9.4-15.2 QD2 LEU 122 - HA ARG 423 far 0 99 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 4 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 123 - QD ARG 423 far 0 100 0 - 3.7-14.7 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 4.1-9.3 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 6.2-18.6 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 2 out of 10 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 OK 23 97 43 56 1.8-4.7 3.2/2729=24, ~4039=14, 1231/1235=9, ~3554=8...(8) HB2 LEU 122 - QD ARG 123 far 2 78 3 - 3.0-7.6 HG2 ARG 123 - QD ARG 423 far 0 100 0 - 3.9-13.7 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.8-8.2 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 5.0-8.4 HB ILE 100 - QD ARG 423 far 0 97 0 - 7.1-13.4 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 7.7-18.9 HB2 LEU 122 - QD ARG 423 far 0 78 0 - 9.2-16.5 HB3 ARG 124 - QD ARG 423 far 0 65 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 16 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-3.0 2.3=100 HB3 GLN 101 - QD ARG 423 far 10 78 13 - 1.8-17.7 HB3 PRO 98 - QD ARG 423 lone 0 90 33 0 1.9-19.9 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 3.9-8.6 QB ARG 123 - QD ARG 423 far 0 100 0 - 5.1-13.0 HB VAL 104 - QD ARG 123 far 0 99 0 - 5.6-10.4 HB VAL 104 - QD ARG 423 far 0 99 0 - 6.7-17.0 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 6.9-11.0 HG LEU 93 - QD ARG 423 far 0 73 0 - 6.9-19.7 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 7.3-10.4 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 7.4-17.7 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 7.6-13.5 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 8.2-11.6 HG LEU 93 - QD ARG 123 far 0 73 0 - 9.0-14.2 HB3 PRO 126 - QD ARG 423 far 0 98 0 - 9.5-23.8 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.47: QG2 VAL 119 + QD ARG 123 OK 47 99 60 78 2.1-4.9 1761/4027=40, 1756=32, 238/4040=26, 806/4042=20 QG2 VAL 119 - QD ARG 423 far 0 99 0 - 5.2-10.4 Violated in 14 structures by 0.77 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.97: QD1 ILE 100 + QD ARG 123 OK 95 97 100 98 2.0-4.6 2729=90, 3485/4040=33, 3484/4.4=32, ~4039=26...(11) QD2 LEU 122 + QD ARG 123 OK 48 100 53 91 2.6-7.4 3992/4041=39, 934/4.4=33, 564/6.4=27, 3079/5.8=24...(11) QD1 LEU 122 - QD ARG 123 far 5 100 5 - 4.5-7.0 QQG VAL 104 - QD ARG 123 far 5 100 5 - 4.7-7.2 QD1 ILE 100 - QD ARG 423 far 5 97 5 - 4.5-10.2 QQG VAL 104 - QD ARG 423 far 0 100 0 - 4.9-13.1 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 7.7-14.1 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 7.7-13.7 Violated in 1 structures by 0.02 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.87: HA ASP 120 + QD ARG 123 OK 87 98 95 94 1.8-3.8 4035/2.5=43, 4032/2.5=42, 1761/4025=40, 4031/2.3=34...(7) HA ASP 120 - QD ARG 423 far 2 98 3 - 4.2-13.5 HA GLU 125 - QD ARG 123 far 0 89 0 - 5.0-10.0 HA GLU 125 - QD ARG 423 far 0 89 0 - 8.7-19.6 Violated in 4 structures by 0.09 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 1 out of 8 assignments used, quality = 0.26: QG GLU 54 + QD ARG 123 OK 26 100 70 37 2.7-6.1 2190/4040=31, 4.4/4042=5, 3876/2729=3 HG2 PRO 97 - QD ARG 123 poor 9 81 43 28 3.7-6.8 3429/4040=19, 3385/2729=10 HB VAL 119 - QD ARG 123 far 7 99 8 - 4.1-6.9 HG2 PRO 58 - QD ARG 123 far 2 100 3 - 4.0-8.8 HG2 PRO 58 - QD ARG 423 far 2 100 3 - 4.2-12.4 QG GLU 54 - QD ARG 423 far 2 100 3 - 4.3-12.0 HG2 PRO 97 - QD ARG 423 far 0 81 0 - 5.5-14.1 HB VAL 119 - QD ARG 423 far 0 99 0 - 6.9-14.1 Violated in 12 structures by 0.44 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-3.0 2.3=100 QD ARG 123 - QB ARG 423 far 0 100 0 - 5.1-13.0 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.93 A increased from 4.15 A): 1 out of 4 assignments used, quality = 0.97: HA ASP 120 + QB ARG 123 OK 97 100 98 100 2.5-4.8 4027/2.3=86, 4035/2.5=83, 4032/2.5=77, 610/3.4=67...(7) HA GLU 125 - QB ARG 123 far 11 60 18 - 3.7-8.4 HA ASP 120 - QB ARG 423 far 0 100 0 - 6.5-14.5 HA GLU 125 - QB ARG 423 far 0 60 0 - 7.8-22.0 Violated in 2 structures by 0.05 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.60 A increased from 4.33 A): 1 out of 8 assignments used, quality = 0.95: HA ASP 120 + HG3 ARG 123 OK 95 100 95 100 1.9-5.6 4027/2.5=86, 4035/1.8=84, 4031/2.5=62, 610/5.0=44...(6) HA GLU 125 - HG3 ARG 103 far 5 72 8 - 4.6-12.3 HA ASP 120 - HG3 ARG 423 far 0 100 0 - 5.5-15.9 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 6.1-10.6 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.1-10.4 HA ASP 120 - HG3 ARG 403 far 0 98 0 - 7.4-21.8 HA GLU 125 - HG3 ARG 423 far 0 76 0 - 9.2-23.1 HA GLU 125 - HG3 ARG 403 far 0 72 0 - 9.3-25.2 Violated in 6 structures by 0.17 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.79 A increased from 3.57 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-3.6 3.7=100 HA ARG 123 - HG3 ARG 103 poor 20 98 20 - 3.0-7.8 HA LEU 122 - HG3 ARG 103 far 6 83 8 - 3.8-8.2 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.0-7.2 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 5.7-11.1 HA ARG 123 - HG3 ARG 423 far 0 100 0 - 6.3-18.6 HA LEU 122 - HG3 ARG 403 far 0 83 0 - 8.9-23.1 HA ARG 123 - HG3 ARG 403 far 0 98 0 - 9.5-20.2 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.69 A increased from 3.47 A): 1 out of 11 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.0-3.7 3.7=96, 1232/1.8=72, 1235/2.5=58, 3.0/4044=52...(12) HA ARG 123 - HG2 ARG 103 far 14 96 15 - 2.4-7.5 HA LEU 122 - HG2 ARG 103 far 4 80 5 - 3.9-7.7 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.1-6.7 HA PRO 75 - HG LEU 386 far 0 67 0 - 6.0-21.3 HA ARG 123 - HG2 ARG 423 far 0 100 0 - 6.5-17.7 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 7.1-11.0 HA PRO 75 - HG LEU 86 far 0 67 0 - 7.6-12.4 HB2 SER 111 - HG LEU 386 far 0 71 0 - 9.2-21.3 HB2 SER 111 - HG LEU 86 far 0 71 0 - 9.6-14.1 HA LEU 122 - HG2 ARG 403 far 0 80 0 - 9.7-22.2 Violated in 4 structures by 0.01 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.96: HA ASP 120 + HG2 ARG 123 OK 96 100 98 99 1.9-4.2 4027/2.5=74, 4032/1.8=69, 4031/2.5=56, 610/4044=44...(7) HA GLU 125 - HG2 ARG 103 far 3 54 5 - 4.5-10.8 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 5.6-10.5 HA ASP 120 - HG2 ARG 423 far 0 100 0 - 5.7-15.9 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.6-10.5 HA GLU 125 - HG2 ARG 423 far 0 60 0 - 7.6-23.1 HA ASP 120 - HG2 ARG 403 far 0 96 0 - 7.6-21.4 Violated in 3 structures by 0.06 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 3 out of 19 assignments used, quality = 0.91: QD2 LEU 122 + HG3 ARG 103 OK 72 96 80 93 1.8-5.1 4008/2.5=47, 4038/1.8=30, ~4007=24, 4011/2.9=23...(19) QD1 LEU 122 + HG3 ARG 103 OK 53 97 58 96 1.8-4.8 4007/2.5=40, ~4008=26, 3556/2.9=23, 3994/3562=21...(23) QG2 ILE 100 + HG3 ARG 123 OK 34 71 65 73 1.7-4.5 4039/2.5=33, ~2729=18, 625/1.8=15, ~4026=12...(10) QD1 ILE 100 - HG3 ARG 123 poor 20 100 20 - 3.1-7.0 QD2 LEU 122 - HG3 ARG 123 far 12 99 13 - 3.1-8.1 QQG VAL 104 - HG3 ARG 103 far 12 98 13 - 2.7-5.8 QG2 ILE 100 - HG3 ARG 103 far 5 67 8 - 3.5-6.1 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 3.9-7.6 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 5.0-7.6 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.3-8.8 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 5.8-16.1 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 5.9-14.0 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 6.4-12.9 QD2 LEU 122 - HG3 ARG 423 far 0 99 0 - 7.3-16.8 QD1 LEU 122 - HG3 ARG 423 far 0 99 0 - 7.4-17.4 QQG VAL 104 - HG3 ARG 403 far 0 98 0 - 8.5-16.1 QD1 ILE 100 - HG3 ARG 403 far 0 97 0 - 8.6-13.6 QG2 ILE 100 - HG3 ARG 403 far 0 67 0 - 8.9-14.8 QD2 LEU 122 - HG3 ARG 403 far 0 96 0 - 9.9-17.8 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 14 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB ILE 100 - HG3 ARG 123 far 5 97 5 - 2.3-7.0 HB ILE 100 - HG3 ARG 103 far 2 93 3 - 3.0-6.6 HB3 ARG 124 - HG3 ARG 103 far 2 61 3 - 2.0-10.2 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 3.3-6.9 HG2 ARG 123 - HG3 ARG 423 far 0 100 0 - 3.7-17.5 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 3.8-10.6 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.8-8.4 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 4.9-8.7 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 5.8-10.3 HG2 ARG 123 - HG3 ARG 403 far 0 98 0 - 6.7-21.9 HB ILE 100 - HG3 ARG 423 far 0 97 0 - 7.0-16.9 HG2 ARG 103 - HG3 ARG 423 far 0 99 0 - 7.8-22.3 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 3 out of 20 assignments used, quality = 0.93: QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 66 97 75 91 1.7-4.3 4008/2.5=41, 4036/1.8=28, 4011/2.9=21, ~4007=21...(19) QD1 LEU 122 + HG2 ARG 103 OK 34 97 38 94 1.6-5.1 4007/2.5=34, 3994/235=27, ~4008=22, 4036/1.8=21...(21) QD2 LEU 122 - HG2 ARG 123 far 15 100 15 - 3.2-7.5 QD1 ILE 100 - HG2 ARG 123 far 12 97 13 - 2.5-6.7 QQG VAL 104 - HG2 ARG 103 far 2 96 3 - 3.1-5.6 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 4.3-7.6 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 4.5-15.8 QD2 LEU 86 - HG LEU 386 far 0 67 0 - 4.9-13.8 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 5.3-10.7 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 5.4-7.3 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.5-8.2 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.1-12.7 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 7.0-16.9 QD2 LEU 122 - HG2 ARG 423 far 0 100 0 - 7.2-16.8 QG2 VAL 77 - HG LEU 386 far 0 75 0 - 8.1-14.5 QD1 ILE 100 - HG2 ARG 403 far 0 91 0 - 8.9-14.1 QQG VAL 104 - HG2 ARG 403 far 0 96 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 2 out of 12 assignments used, quality = 0.71: QG2 ILE 100 + QB ARG 123 OK 57 95 73 83 1.8-4.6 3554/2.5=22, ~2729=20, 1676/4.0=17, 625/2.5=17...(14) QD2 LEU 122 + QB ARG 123 OK 31 85 40 93 3.6-6.1 934/2.5=33, 3079/4.0=29, 3992/3.4=27, 5.9=18...(17) QD1 ILE 100 - QB ARG 123 far 2 99 3 - 3.6-6.5 QQG VAL 104 - QB ARG 423 far 0 92 0 - 4.8-14.5 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 5.0-6.6 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.2-7.7 QD1 ILE 100 - QB ARG 423 far 0 99 0 - 6.8-11.9 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 6.9-12.7 QD1 LEU 122 - QB ARG 423 far 0 87 0 - 7.0-15.5 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 7.3-15.1 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.4-9.9 QD2 LEU 118 - QB ARG 423 far 0 63 0 - 9.0-15.5 Violated in 10 structures by 0.24 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.50 A increased from 5.27 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD ARG 123 OK 93 99 95 99 2.6-6.5 238/4025=90, 3485/2729=76, 2190/4028=57, 3429/4028=12 QE TYR 52 - QD ARG 423 far 5 99 5 - 5.9-10.4 Violated in 5 structures by 0.11 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.5-4.1 4044/2.5=81, 3.0/1235=78, 612=75, 4043/2.5=64...(18) H ARG 123 - QD ARG 423 far 0 76 0 - 7.0-14.1 H LEU 118 - QD ARG 423 far 0 99 0 - 7.4-14.6 H LEU 118 - QD ARG 123 far 0 99 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A): 2 out of 4 assignments used, quality = 0.96: H ASP 120 + QD ARG 123 OK 95 100 95 100 3.9-5.6 3.0/4027=96, 806/4025=88, ~4035=58, ~4032=55...(7) H ALA 55 + QD ARG 123 OK 21 97 40 55 4.5-9.6 4.4/4028=54 H ASP 120 - QD ARG 423 far 3 100 3 - 5.1-13.3 H ALA 55 - QD ARG 423 far 0 97 0 - 7.2-15.6 Violated in 4 structures by 0.07 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.53 A increased from 4.02 A): 1 out of 8 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 2.0-4.7 4044/1.8=90, 3.0/1232=78, 5.0=75, 4041/2.5=64...(17) H ARG 123 - HG3 ARG 103 poor 9 88 28 37 3.7-7.2 3992/4036=23, 5.1/4036=17 H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.1-11.5 H ARG 123 - HG3 ARG 423 far 0 92 0 - 7.4-17.6 H LEU 118 - HG3 ARG 123 far 0 93 0 - 7.5-11.1 H LEU 118 - HG3 ARG 423 far 0 93 0 - 8.4-16.7 H LEU 118 - HG3 ARG 403 far 0 89 0 - 8.5-20.8 H ARG 123 - HG3 ARG 403 far 0 88 0 - 9.2-21.5 Violated in 4 structures by 0.02 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 7 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 2.0-4.2 3.0/4034=64, 4043/1.8=55, 1300/2.5=50, 5.0=50...(18) H ARG 123 - HG2 ARG 103 poor 17 86 20 - 2.2-7.4 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.9-11.6 H ARG 123 - HG2 ARG 423 far 0 92 0 - 7.8-17.5 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.9-10.2 H LEU 118 - HG2 ARG 403 far 0 87 0 - 8.5-20.8 H ARG 123 - HG2 ARG 403 far 0 86 0 - 9.8-20.3 Violated in 3 structures by 0.03 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.0-3.3 3.4=100 H LEU 118 - QB ARG 423 far 0 76 0 - 8.2-15.1 H LEU 118 - QB ARG 123 far 0 76 0 - 8.3-9.8 H ARG 123 - QB ARG 423 far 0 99 0 - 8.3-15.4 H ALA 61 - QB ARG 123 far 0 81 0 - 8.7-14.6 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 1.9-3.0 3.0=100 QD ARG 103 - HB3 ARG 124 poor 18 89 20 - 2.8-9.3 HD3 PRO 97 - HB3 ARG 124 far 0 98 0 - 7.7-12.9 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 3 assignments used, quality = 0.94: HB2 ARG 124 + QD ARG 124 OK 94 99 100 95 1.9-2.8 3.0=77, 1.8/4052=62, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 3.5-11.2 HG LEU 96 - QD ARG 124 far 0 89 0 - 9.7-14.9 Violated in 2 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 4 assignments used, quality = 0.98: HB3 ARG 124 + QD ARG 124 OK 98 100 100 98 1.9-3.0 3.0=86, 1.8/4051=70, 3.0/1247=26, ~573=18...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.7-9.0 HB ILE 100 - QD ARG 124 far 0 92 0 - 6.7-9.8 HG2 ARG 123 - QD ARG 424 far 0 78 0 - 9.4-21.6 Violated in 4 structures by 0.01 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 124 - QD ARG 424 far 0 100 0 - 9.6-20.9 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 4 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 - 3.8-8.3 HB ILE 100 - QG ARG 124 far 0 92 0 - 4.6-9.0 HG2 ARG 123 - QG ARG 424 far 0 78 0 - 8.4-21.1 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 2 71 3 - 3.4-11.1 HG LEU 96 - QG ARG 124 far 0 89 0 - 8.1-14.9 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 4 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 3.0=100 H VAL 104 - HA ARG 124 far 0 73 0 - 7.2-11.9 H GLY 121 - HA ARG 124 far 0 73 0 - 8.3-10.1 H GLY 121 - HA ARG 424 far 0 73 0 - 8.7-21.8 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 2.2-4.1 4.0=100 H ARG 124 - HB3 ARG 103 poor 12 45 28 - 3.7-9.4 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.5-10.5 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 2.3-3.8 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 3 assignments used, quality = 0.67: QD2 LEU 96 + HB2 GLN 101 OK 67 72 93 100 1.1-4.5 2.1/4062=92, 4064/1.8=79, 1752/3.0=70, ~3331=67...(40) QD2 LEU 96 - HB2 GLN 401 poor 14 72 20 - 5.1-11.8 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 7.4-13.0 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 3 assignments used, quality = 0.81: QD1 LEU 96 + HB2 GLN 101 OK 81 83 98 100 2.7-4.9 3331/3.0=80, 3503/3.0=71, 3513/1.8=70, 4092/3.0=64...(38) QD1 LEU 96 - HB2 GLN 401 far 0 83 0 - 6.1-14.1 QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 8.5-12.6 Violated in 1 structures by 0.02 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 22 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 47 64 93 79 2.2-3.0 3.0=51, 4089/3.0=20, ~4098=13, 4104/1214=12...(7) QB GLU 99 - HB3 GLU 125 poor 19 83 23 - 2.2-9.5 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 3.9-6.8 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.2 QB GLN 105 - HB3 GLU 425 far 0 60 0 - 6.1-25.4 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.3-7.5 QB GLU 99 - HB3 GLN 401 far 0 53 0 - 6.7-19.2 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 6.7-16.2 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 7.0-15.2 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 7.1-15.0 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 7.4-12.7 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 7.7-13.8 HB2 GLN 101 - HB3 GLN 401 far 0 68 0 - 8.2-20.5 HG3 GLN 101 - HB3 GLU 125 far 0 95 0 - 8.5-14.5 QG PRO 126 - HB3 GLN 101 far 0 72 0 - 8.8-16.5 HB2 GLN 101 - HB3 GLU 425 far 0 98 0 - 9.0-22.5 HG3 GLN 101 - HB3 GLN 401 far 0 64 0 - 9.7-21.9 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 9.7-17.8 QG PRO 126 - HB3 GLN 401 far 0 72 0 - 9.8-24.0 HB2 GLU 125 - HB3 GLN 401 far 0 70 0 - 9.8-24.4 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 1 out of 3 assignments used, quality = 0.55: QD2 LEU 96 + HB3 GLN 101 OK 55 61 90 100 2.6-5.8 2.1/4065=88, 4060/1.8=84, ~3506=74, ~4062=74...(35) QD2 LEU 96 - HB3 GLN 401 poor 12 61 20 - 5.2-13.2 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 6.8-12.2 Violated in 16 structures by 0.15 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 5.02 A increased from 4.73 A): 1 out of 3 assignments used, quality = 0.62: QD1 LEU 96 + HB3 GLN 101 OK 62 65 95 100 2.8-5.1 4062/1.8=87, 3331/3.0=85, 3503/3.0=84, 4092/3.0=77...(34) QD1 LEU 96 - HB3 GLN 401 far 0 65 0 - 5.7-15.3 QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 7.9-12.0 Violated in 1 structures by 0.01 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.5-3.0 3.0=100 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 6.8-11.6 HA PRO 58 - HB3 GLN 401 far 0 61 0 - 7.4-16.5 HA GLU 125 - HB3 GLN 401 far 0 71 0 - 8.9-25.9 HA GLU 125 - HB3 GLN 101 far 0 71 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 76 far 5 69 8 - 2.2-8.1 HB3 ARG 103 - QG GLU 125 far 2 81 3 - 2.7-10.3 HB2 ARG 74 - HG3 GLU 376 far 2 69 3 - 3.4-12.3 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.2-9.5 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 7.0-15.0 HB3 GLN 101 - QG GLU 425 far 0 95 0 - 7.6-23.5 HB VAL 104 - QG GLU 125 far 0 63 0 - 8.0-13.5 HB3 ARG 103 - QG GLU 425 far 0 81 0 - 8.1-23.5 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.4-14.7 HG LEU 122 - QG GLU 425 far 0 100 0 - 9.6-19.7 HB VAL 104 - QG GLU 425 far 0 63 0 - 9.9-21.8 HB3 GLU 81 - HG3 GLU 76 far 0 83 0 - 10.0-15.5 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 20 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QB GLU 99 - QG GLU 125 far 8 83 10 - 2.0-9.7 QG PRO 126 - QG GLU 125 far 7 100 8 - 3.1-5.8 QB GLN 105 - QG GLU 425 far 0 60 0 - 4.0-24.5 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 4.1-6.8 QB GLN 105 - QG GLU 125 far 0 60 0 - 5.7-15.0 QB PRO 75 - HG3 GLU 376 far 0 56 0 - 6.1-11.5 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 7.1-14.3 HB2 GLU 41 - HG3 GLU 376 far 0 72 0 - 7.7-23.1 HB2 GLN 101 - QG GLU 425 far 0 98 0 - 7.9-22.3 HG3 GLN 101 - QG GLU 125 far 0 95 0 - 8.0-15.0 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 8.1-16.4 QG PRO 126 - QG GLU 425 far 0 100 0 - 8.2-23.1 QB GLU 99 - QG GLU 425 far 0 83 0 - 8.2-17.8 HB3 PRO 38 - HG3 GLU 76 far 0 72 0 - 8.7-19.4 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 8.9-17.7 QG PRO 38 - HG3 GLU 376 far 0 62 0 - 9.1-22.2 HB3 PRO 38 - HG3 GLU 376 far 0 72 0 - 9.4-25.8 HB2 GLU 125 - QG GLU 425 far 0 99 0 - 9.5-24.4 HG3 GLN 101 - QG GLU 425 far 0 95 0 - 10.0-24.3 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 10 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.0-6.9 QB GLN 107 - HB3 GLN 401 far 0 70 0 - 5.4-20.8 HG2 PRO 97 - HB3 GLN 401 far 0 50 0 - 5.5-18.5 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 5.6-12.2 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.8-7.7 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 6.9-14.6 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 7.0-15.0 QG GLU 125 - HB3 GLN 401 far 0 72 0 - 7.6-23.5 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 7.9-10.2 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 11 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 3.9-5.2 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.2 HG2 PRO 97 - HB2 GLN 401 far 0 59 0 - 5.3-16.9 QB GLN 107 - HB2 GLN 401 far 0 82 0 - 5.9-19.4 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 6.2-13.6 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 6.9-15.7 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 7.1-14.3 QG GLU 125 - HB2 GLN 401 far 0 84 0 - 7.9-22.3 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.7-10.5 QG GLU 125 - HB2 GLU 425 far 0 100 0 - 9.5-24.4 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 4 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.3 3.9=100 H GLU 125 - HB3 GLN 401 far 0 72 0 - 7.6-23.3 H GLU 125 - HB3 GLU 425 far 0 100 0 - 9.3-23.8 H GLU 125 - HB3 GLN 101 far 0 72 0 - 9.5-14.3 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 3 assignments used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.9-4.1 3.9=100 H GLU 125 - HB2 GLN 401 far 0 77 0 - 6.8-21.8 H GLU 125 - HB2 GLN 101 far 0 77 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.2-3.6 4.0=91, 4074/1.8=82, 4.5/1214=44, ~656=26...(23) H GLY 127 - HB3 GLU 125 far 4 89 5 - 4.1-7.8 H GLN 101 - HB3 GLU 125 far 0 73 0 - 5.5-11.7 H GLN 101 - HB3 GLN 401 far 0 46 0 - 7.0-20.3 H GLN 59 - HB3 GLN 401 far 0 58 0 - 7.2-18.6 H GLY 127 - HB3 GLU 425 far 0 89 0 - 7.6-27.5 H GLY 127 - HB3 GLN 101 far 0 58 0 - 8.7-19.0 H GLU 53 - HB3 GLN 101 far 0 44 0 - 9.0-14.2 H GLN 59 - HB3 GLN 101 far 0 58 0 - 9.8-15.0 H GLU 53 - HB3 GLN 401 far 0 44 0 - 9.9-19.1 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 9 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 100 2.1-2.6 4.0=71, 4073/1.8=65, 5.2/3476=28, 467/4.4=27...(21) H GLY 127 - HB2 GLU 125 poor 18 89 20 - 2.4-7.7 H GLN 101 - HB2 GLU 125 far 0 73 0 - 5.9-12.9 H GLN 59 - HB2 GLN 401 far 0 69 0 - 6.3-16.9 H GLN 101 - HB2 GLN 401 far 0 55 0 - 7.4-18.6 H GLU 53 - HB2 GLN 101 far 0 53 0 - 8.0-13.7 H GLY 127 - HB2 GLN 101 far 0 69 0 - 8.2-18.7 H GLY 127 - HB2 GLU 425 far 0 89 0 - 8.3-28.9 H GLN 59 - HB2 GLN 101 far 0 69 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA3 GLY 57 - HB2 PRO 409 far 0 74 0 - 8.6-19.5 HA PRO 109 - HB2 PRO 409 far 0 84 0 - 9.6-25.4 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.96 A increased from 3.52 A): 1 out of 19 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 4.9-7.6 HD3 PRO 98 - HB2 PRO 409 far 0 76 0 - 5.1-22.1 HA3 GLY 94 - HB2 PRO 409 far 0 64 0 - 5.1-21.4 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.2-6.9 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.6-5.9 HD2 PRO 97 - HB2 PRO 409 far 0 97 0 - 5.7-18.0 HA GLU 113 - HB2 PRO 409 far 0 86 0 - 6.1-18.0 HD3 PRO 98 - HB3 PRO 126 far 0 81 0 - 6.9-19.2 HA2 GLY 110 - HB2 PRO 409 far 0 97 0 - 7.5-26.5 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.5-8.4 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.6-8.9 QA GLY 128 - HB3 PRO 426 far 0 73 0 - 8.9-32.2 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 8.9-18.0 HD3 PRO 58 - HB2 PRO 409 far 0 98 0 - 9.0-18.0 HA3 GLY 94 - HB2 PRO 109 far 0 64 0 - 9.0-14.3 HA VAL 104 - HB3 PRO 426 far 0 89 0 - 9.5-28.5 HD3 PRO 58 - HB2 PRO 109 far 0 98 0 - 9.5-15.3 HD2 PRO 126 - HB3 PRO 426 far 0 99 0 - 9.8-27.5 Violated in 0 structures by 0.00 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 5.3-11.1 HA LEU 93 - HB2 PRO 409 far 0 71 0 - 6.3-20.8 HA2 GLY 94 - HB2 PRO 409 far 0 59 0 - 6.5-21.2 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 57 - HD3 PRO 126 far 0 93 0 - 9.9-19.8 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 9 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 57 - HD3 PRO 398 far 0 85 0 - 4.8-19.1 HA PRO 109 - HD3 PRO 398 far 0 62 0 - 5.0-23.9 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-6.4 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 6.4-17.8 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 6.9-15.4 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 8.3-13.9 HA VAL 77 - HD2 PRO 340 far 0 68 0 - 9.1-20.1 HA3 GLY 57 - HD2 PRO 126 far 0 93 0 - 9.6-20.0 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA3 GLY 57 - QG PRO 126 far 0 78 0 - 9.9-19.5 HA PRO 126 - QG PRO 426 far 0 99 0 - 9.9-27.1 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 = 0.85: HA GLU 125 + HD3 PRO 126 OK 85 100 100 85 2.1-2.9 4083/1.8=65, 3.8=48, 1453/2.2=10, ~1553=4 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 88 1.9-3.0 4082/1.8=69, 3.8=51, 1453/2.2=10, 3.4/1553=5 HA ASP 120 - HD3 PRO 398 far 0 52 0 - 4.3-20.6 HA PRO 58 - HD3 PRO 398 far 0 78 0 - 8.4-17.0 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 8.9-14.1 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 8.9-13.4 HA ASP 120 - HD3 PRO 98 far 0 52 0 - 9.0-13.2 HA GLU 125 - HD3 PRO 98 far 0 94 0 - 9.1-16.2 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 5 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 6.7-10.1 H GLN 105 + HB2 PRO 409 far 0 96 0 - 8.1-24.7 H GLN 105 + HB3 PRO 426 far 0 99 0 - 8.9-29.8 H GLN 105 + HB3 PRO 126 far 0 99 0 - 9.0-20.0 H GLU 60 + HB2 PRO 409 far 0 95 0 - 9.5-18.9 Violated in 20 structures by 3.39 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - HG3 GLN 401 far 2 87 3 - 3.2-15.8 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 3.9-6.1 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 4.3-7.7 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 5.0-11.4 HG2 GLU 114 - HG3 GLN 401 far 0 92 0 - 6.5-22.3 HG3 GLU 60 - HG3 GLN 401 far 0 81 0 - 7.7-22.3 HG2 GLU 114 - HG3 GLN 101 far 0 92 0 - 9.8-15.3 HG2 GLN 101 - HG3 GLN 401 far 0 100 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-2.9 3.8=98, 656/1.8=78, 2.9/4105=43, 3.6/4104=37...(29) HA GLN 101 - HG3 GLN 401 far 0 100 0 - 8.4-20.4 Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.90: HB2 LEU 96 + HG3 GLN 101 OK 83 87 95 100 2.1-5.1 ~3599=72, 3.1/4092=61, 1198/3.5=58, 4096/1.8=57...(31) HG12 ILE 100 + HG3 GLN 101 OK 41 92 45 100 3.3-5.4 3476/3.0=70, 2.1/2725=48, 1137/4105=41, ~3474=36...(19) HG12 ILE 100 - HG3 GLN 401 far 0 92 0 - 5.8-18.0 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 7.9-10.7 HB3 LEU 122 - HG3 GLN 401 far 0 99 0 - 8.1-21.8 HB2 LEU 96 - HG3 GLN 401 far 0 87 0 - 8.4-18.8 Violated in 1 structures by 0.02 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.25: QB ALA 102 + HG3 GLN 101 OK 25 76 33 100 2.8-6.1 2.9/4104=61, 5.0/4089=47, 6.1=41, 5.3/4105=38...(17) HB3 LEU 118 - HG3 GLN 401 far 5 100 5 - 4.6-21.6 HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 6.8-11.0 Violated in 20 structures by 0.71 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 96 + HG3 GLN 101 OK 91 93 98 100 1.5-4.0 3503/1.8=88, 3331/4089=61, 4062/3.0=58, 4065/3.0=53...(34) QD1 LEU 96 - HG3 GLN 401 far 0 93 0 - 5.8-15.3 Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.59 A increased from 4.08 A): 3 out of 14 assignments used, quality = 0.93: QQG VAL 104 + HG3 GLN 101 OK 76 83 93 100 2.1-4.1 3596/1.8=75, 3501/4089=55, 3591/4092=48, 1211/4104=38...(16) HB3 LEU 96 + HG3 GLN 101 OK 53 63 85 100 2.0-5.9 3599/1.8=75, 3.1/4092=65, 1.8/4090=55, ~3503=50...(32) QD1 ILE 100 + HG3 GLN 101 OK 41 96 43 100 2.0-6.3 ~3476=50, 2725=48, 3489/4.9=43, 2725/3.0=38...(21) QG2 ILE 100 - HG3 GLN 401 far 17 99 18 - 4.0-15.6 QD2 LEU 118 - HG3 GLN 401 far 6 76 8 - 4.3-18.2 QD1 ILE 100 - HG3 GLN 401 lone 5 96 35 13 2.9-13.1 1200/3.5=5, 1208/3.5=3, 2725=2, 3472/1747=1 QQG VAL 104 - HG3 GLN 401 far 0 83 0 - 5.2-15.2 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.5-8.4 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 5.6-19.1 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 5.6-7.2 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 5.8-9.6 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 5.8-17.7 HB3 LEU 96 - HG3 GLN 401 far 0 63 0 - 6.7-17.4 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.63: HA PRO 98 + HG3 GLN 101 OK 39 100 40 99 2.2-5.6 3438/4105=49, 476/3.5=44, 478/3.5=41, 3433/3.8=40...(17) HA ALA 102 + HG3 GLN 101 OK 39 71 55 100 3.3-6.6 2.1/4091=71, 2.9/4104=59, 5.4/4089=42, ~1214=37...(14) HA GLU 99 - HG3 GLN 101 far 0 99 0 - 5.8-8.7 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.9-8.8 HD2 PRO 112 - HG3 GLN 401 far 0 73 0 - 8.7-22.0 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 10.0-17.3 Violated in 4 structures by 0.03 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 4.47 A increased from 3.77 A): 2 out of 14 assignments used, quality = 0.65: HA PRO 98 + HG2 GLN 101 OK 42 100 43 99 3.8-6.0 3438/4109=51, 476/1194=46, 478/3.5=43, 3433/3.8=41...(15) HA ALA 102 + QG GLN 105 OK 40 43 95 100 1.7-4.8 1587/2.1=64, 1588=63, 496/2.3=48, 513/1215=47...(9) HA ALA 102 - HG2 GLN 101 far 2 71 3 - 3.0-6.4 HA ARG 103 - QG GLN 105 far 1 43 3 - 4.3-7.5 HA PRO 98 - QG GLN 105 far 0 70 0 - 5.9-7.9 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.0-8.9 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 7.3-8.9 HA ARG 103 - QG GLN 405 far 0 43 0 - 7.5-26.6 HD2 PRO 112 - HG2 GLN 401 far 0 73 0 - 7.5-21.1 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.6-10.3 HD2 PRO 112 - QG GLN 405 far 0 45 0 - 7.6-22.4 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 9.0-16.8 HA GLU 99 - QG GLN 405 far 0 69 0 - 9.0-24.6 HA PRO 98 - HG2 GLN 401 far 0 100 0 - 9.6-22.3 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 4.05 A increased from 3.81 A): 2 out of 13 assignments used, quality = 0.81: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 1.5-4.1 3.1/3503=59, 1198/1194=49, 1.8/3599=43, 4090/1.8=43...(27) HG12 ILE 100 + HG2 GLN 101 OK 34 99 35 99 3.1-5.5 3476/3.0=66, 3493/4109=36, 3468/3503=32, ~2725=31...(18) HB3 LEU 122 - QG GLN 405 far 0 71 0 - 4.9-23.7 HG12 ILE 100 - HG2 GLN 401 far 0 99 0 - 5.5-16.7 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 6.1-9.1 HG12 ILE 100 - QG GLN 405 far 0 68 0 - 6.5-20.4 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 6.8-9.2 HB3 LEU 122 - HG2 GLN 401 far 0 100 0 - 7.5-22.2 HB2 LEU 96 - HG2 GLN 401 far 0 71 0 - 8.0-17.5 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 8.0-11.5 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 8.4-11.3 HB2 LEU 96 - QG GLN 405 far 0 43 0 - 8.8-21.2 QB ALA 63 - HG2 GLN 401 far 0 83 0 - 9.4-19.3 Violated in 0 structures by 0.00 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 0 out of 7 assignments used, quality = 0.00: HB3 LEU 118 + QG GLN 405 poor 19 70 28 - 2.3-23.0 QB ALA 102 + QG GLN 105 poor 13 46 28 - 3.1-5.8 QB ALA 102 + HG2 GLN 101 far 2 76 3 - 3.7-6.2 HB3 LEU 118 + HG2 GLN 401 far 0 100 0 - 5.2-21.6 HB3 LEU 118 + QG GLN 105 far 0 70 0 - 6.5-9.8 HB3 LEU 118 + HG2 GLN 101 far 0 100 0 - 7.2-11.3 QB ALA 102 + QG GLN 405 far 0 46 0 - 9.3-22.4 Violated in 11 structures by 0.19 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 21 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HG2 GLN 101 OK 88 100 100 88 2.2-3.0 3.0=57, 3.0/656=25, 4.5/1194=15, 4.0/4109=13...(14) HG3 GLN 101 - QG GLN 105 far 0 70 0 - 3.9-6.1 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 4.4-7.6 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 4.4-14.7 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 4.9-10.9 HB3 PRO 58 - QG GLN 405 far 0 53 0 - 5.1-17.7 HB2 GLU 125 - QG GLN 405 far 0 70 0 - 5.1-26.4 QG PRO 126 - QG GLN 405 far 0 63 0 - 5.3-25.8 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 6.3-8.1 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.7-8.8 QB GLU 99 - QG GLN 405 far 0 66 0 - 7.1-20.6 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 8.0-14.3 HB3 PRO 97 - HG2 GLN 401 far 0 81 0 - 8.1-17.8 HB2 GLU 125 - QG GLN 105 far 0 70 0 - 8.2-16.6 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.2-10.5 QB GLU 99 - HG2 GLN 401 far 0 97 0 - 8.4-18.5 HB2 GLN 101 - HG2 GLN 401 far 0 100 0 - 8.4-18.9 HB2 GLU 125 - HG2 GLN 101 far 0 100 0 - 9.0-16.1 HB2 GLN 101 - QG GLN 405 far 0 71 0 - 9.7-22.3 HG3 GLN 101 - HG2 GLN 401 far 0 100 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 16 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-3.0 3.0=100 HG LEU 118 - HG3 GLN 401 far 0 63 0 - 4.1-19.8 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 4.1-8.3 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 4.3-7.1 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 5.5-20.6 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 6.4-22.8 HB2 PRO 109 - HG3 GLN 401 far 0 63 0 - 6.5-22.1 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 6.8-10.1 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 7.7-13.9 HB VAL 104 - HG3 GLN 401 far 0 100 0 - 7.7-21.4 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 8.0-11.7 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 8.4-11.6 HB3 GLU 125 - HG3 GLN 101 far 0 65 0 - 8.5-14.5 HB3 PRO 98 - HG3 GLN 401 far 0 68 0 - 9.4-24.8 HB3 GLN 101 - HG3 GLN 401 far 0 96 0 - 9.7-21.9 HB2 GLU 53 - HG3 GLN 401 far 0 97 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 2.5-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 61 97 73 87 1.8-5.2 1229=66, 1228/1.8=28, 497/6.9=19, 1229/3.0=18...(6) HE22 GLN 101 - HG3 GLN 401 far 0 99 0 - 7.5-22.1 HE22 GLN 105 - HG3 GLN 401 far 0 97 0 - 8.6-23.4 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.50 A increased from 5.25 A): 1 out of 8 assignments used, quality = 0.92: H LEU 96 + HG3 GLN 101 OK 92 97 95 100 4.3-6.1 462/4089=70, 1183/1.8=68, 4.9/4092=63, 3.8/4090=51...(15) QD PHE 92 - HG3 GLN 101 poor 20 99 20 - 5.4-8.6 HE22 GLN 59 - HG3 GLN 401 far 17 97 18 - 3.2-21.5 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.5-10.9 H LEU 96 - HG3 GLN 401 far 0 97 0 - 7.9-18.2 HE22 GLN 107 - HG3 GLN 401 far 0 71 0 - 8.1-23.4 QD PHE 92 - HG3 GLN 401 far 0 99 0 - 8.2-15.0 HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 10.0-15.6 Violated in 4 structures by 0.06 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.73: H ARG 103 + HG3 GLN 101 OK 57 100 58 100 4.4-6.1 244/3.8=73, 230/4104=72, 3.7/4091=68, 3.6/4094=35...(13) H ILE 100 + HG3 GLN 101 OK 37 100 38 100 3.4-6.7 231/4105=75, 3532/3.0=51, 6.2/4089=45, 3488/2725=39...(18) H ILE 100 - HG3 GLN 401 far 0 100 0 - 7.3-19.8 Violated in 8 structures by 0.06 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 59 - HG3 GLN 401 far 2 99 3 - 4.3-20.7 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.2-7.8 H LEU 122 - HG3 GLN 401 far 0 83 0 - 5.5-22.2 H GLY 57 - HG3 GLN 401 far 0 98 0 - 6.2-21.0 HE21 GLN 101 - HG3 GLN 401 far 0 100 0 - 7.9-20.6 H ALA 95 - HG3 GLN 401 far 0 97 0 - 8.5-18.8 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 9.1-15.2 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.4-11.2 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 1.8-4.7 1214/3.0=85, 3.6/4089=72, 2.9/4091=69, 3533/3.0=62...(16) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.6-9.8 Violated in 1 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.58 A increased from 4.07 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.5-4.5 4.9=83, 1135/3.0=82, 4109/1.8=80, 2.9/4089=79...(27) H ALA 116 - HG3 GLN 401 far 10 100 10 - 3.4-18.9 H GLN 59 - HG3 GLN 401 far 0 96 0 - 5.2-19.2 H ALA 116 - HG3 GLN 101 far 0 100 0 - 6.8-11.2 H GLN 59 - HG3 GLN 101 far 0 96 0 - 7.6-14.5 H GLN 101 - HG3 GLN 401 far 0 100 0 - 8.2-20.2 H GLY 127 - HG3 GLN 101 far 0 96 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 8 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 2.2-3.7 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.4 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 42 97 55 79 1.8-5.8 1229/1.8=39, 1228=29, 1.7/1221=14, 7.2/3596=13...(7) HE22 GLN 101 - QG GLN 105 far 0 68 0 - 5.2-8.1 HE22 GLN 101 - HG2 GLN 401 far 0 99 0 - 6.4-20.9 HE22 GLN 105 - HG2 GLN 401 far 0 97 0 - 8.6-21.8 HE22 GLN 105 - QG GLN 405 far 0 65 0 - 9.4-25.5 HE22 GLN 101 - QG GLN 405 far 0 68 0 - 9.5-23.9 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 15 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.5 3.5=100 HE21 GLN 59 - HG2 GLN 401 far 12 99 13 - 3.7-20.3 H LEU 122 - QG GLN 405 far 5 52 10 - 3.1-23.0 H ALA 95 - HG2 GLN 101 far 2 97 3 - 4.1-6.8 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 5.0-21.3 H LEU 122 - HG2 GLN 401 far 0 83 0 - 5.4-21.9 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 5.8-8.0 HE21 GLN 101 - HG2 GLN 401 far 0 100 0 - 6.9-19.4 H GLY 57 - HG2 GLN 401 far 0 98 0 - 7.0-19.9 H ALA 95 - HG2 GLN 401 far 0 97 0 - 8.0-17.4 H ALA 95 - QG GLN 105 far 0 65 0 - 8.0-11.0 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 8.7-14.1 H LEU 122 - QG GLN 105 far 0 52 0 - 9.2-12.2 H LEU 122 - HG2 GLN 101 far 0 83 0 - 9.4-11.0 H GLY 57 - HG2 GLN 101 far 0 98 0 - 9.5-13.3 Violated in 2 structures by 0.01 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.91 A increased from 4.37 A): 2 out of 5 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 2.8-5.0 1214/3.0=90, 4104/1.8=85, 3.6/656=80, 5.5=70...(17) H GLY 106 + QG GLN 105 OK 63 63 100 100 3.8-4.7 4.7=100 H ALA 102 - QG GLN 105 poor 16 70 23 - 3.6-6.2 H GLY 106 - HG2 GLN 101 far 0 96 0 - 6.9-9.3 H GLY 106 - QG GLN 405 far 0 63 0 - 7.6-27.5 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.53 A increased from 3.81 A): 1 out of 15 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.5-4.5 1135/3.0=81, 2.9/656=81, 4.9=80, 4105/1.8=77...(24) H GLN 59 - HG2 GLN 401 poor 19 96 20 - 4.2-18.1 H ALA 116 - HG2 GLN 401 far 10 100 10 - 2.9-18.5 H ALA 116 - QG GLN 405 far 3 70 5 - 4.9-19.7 H GLN 101 - QG GLN 105 far 2 70 3 - 5.1-8.0 H ALA 116 - HG2 GLN 101 far 0 100 0 - 6.4-10.8 H GLN 59 - QG GLN 405 far 0 63 0 - 7.0-20.1 H GLY 127 - QG GLN 405 far 0 63 0 - 7.2-27.4 H GLN 59 - HG2 GLN 101 far 0 96 0 - 7.3-13.1 H GLN 101 - HG2 GLN 401 far 0 100 0 - 7.9-19.0 H ALA 116 - QG GLN 105 far 0 70 0 - 8.1-12.1 H GLN 101 - QG GLN 405 far 0 70 0 - 8.6-22.3 H GLN 59 - QG GLN 105 far 0 63 0 - 9.6-16.2 H GLY 127 - QG GLN 105 far 0 63 0 - 9.8-20.7 H LEU 89 - QG GLN 105 far 0 69 0 - 9.9-16.8 Violated in 5 structures by 0.01 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 0 93 0 - 4.0-7.4 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.40 A increased from 3.20 A): 3 out of 15 assignments used, quality = 0.99: HD2 PRO 97 + QD TYR 52 OK 97 100 98 99 1.8-3.3 1.8/241=50, 3423/2.2=35, 2.3/245=33, ~228=31...(20) HA GLU 54 + QD TYR 52 OK 78 97 83 98 3.0-4.1 2183/2.2=55, 3.4/243=48, 2184=39, 3.0/61=23...(17) HD3 PRO 58 + QD TYR 352 OK 26 100 43 61 1.0-11.6 2161=15, 2160/2.2=10, 2061/2.1=8, 1.8/41=8...(15) HA GLU 54 - QD TYR 352 far 2 97 3 - 3.4-11.2 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 4.4-6.8 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 4.5-10.6 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 5.1-15.1 HA GLU 113 - QD TYR 352 far 0 78 0 - 5.7-14.8 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.1-8.4 HA GLU 113 - QD TYR 52 far 0 78 0 - 8.1-12.4 QA GLY 128 - QD TYR 52 far 0 87 0 - 9.2-19.1 QA GLY 128 - QD TYR 352 far 0 87 0 - 9.3-23.3 HA ARG 48 - QD TYR 52 far 0 93 0 - 9.4-11.9 HD3 PRO 112 - QD TYR 52 far 0 93 0 - 9.7-14.5 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.28 A increased from 2.92 A): 1 out of 10 assignments used, quality = 0.96: HA TYR 52 + QD TYR 52 OK 96 100 100 96 2.0-3.3 3.7=68, 2.9/62=34, 2073/150=32, ~791=25...(13) HD2 PRO 58 - QD TYR 52 far 12 98 13 - 3.6-5.7 HD2 PRO 58 - QD TYR 352 poor 11 98 23 50 1.5-10.4 1.8/2161=14, 48/2.2=9, ~2160=7, ~2179=6...(11) HA TYR 52 - QD TYR 352 far 0 100 0 - 4.9-11.3 HA GLU 114 - QD TYR 352 far 0 95 0 - 7.7-16.3 HA ALA 63 - QD TYR 352 far 0 100 0 - 8.1-16.2 HA ALA 63 - QD TYR 52 far 0 100 0 - 8.8-12.3 HA GLN 64 - QD TYR 52 far 0 83 0 - 9.3-12.8 HA GLN 64 - QD TYR 352 far 0 83 0 - 9.6-16.6 HA GLU 114 - QD TYR 52 far 0 95 0 - 9.8-13.9 Violated in 1 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.89: HA PRO 58 + QD TYR 52 OK 89 96 95 98 1.4-4.5 46/2.2=70, 1605/244=61, ~230=36, 2.3/245=31...(11) HA PRO 58 - QD TYR 352 poor 19 96 20 - 3.4-9.0 Violated in 1 structures by 0.03 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: HA THR 56 + QD TYR 352 far 17 95 18 - 3.3-15.3 HB THR 56 + QD TYR 52 far 9 73 13 - 3.3-8.7 HA ALA 55 + QD TYR 352 far 2 95 3 - 2.7-15.3 HB THR 56 + QD TYR 352 far 2 73 3 - 3.8-15.0 HA ALA 117 + QD TYR 352 far 0 71 0 - 4.6-15.0 HA THR 56 + QD TYR 52 far 0 95 0 - 4.7-8.8 HA ALA 55 + QD TYR 52 far 0 95 0 - 5.7-7.9 HA ALA 117 + QD TYR 52 far 0 71 0 - 6.9-11.4 Violated in 13 structures by 0.70 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.75 A increased from 3.34 A): 1 out of 3 assignments used, quality = 0.98: HA PRO 58 + QE TYR 52 OK 98 99 100 98 1.7-4.1 42/2.2=64, 2.3/230=54, 3.6/48=44, 2.3/232=33...(11) HA PRO 58 - QE TYR 352 far 2 99 3 - 2.8-9.0 HA GLU 125 - QE TYR 52 far 0 65 0 - 8.6-14.8 Violated in 2 structures by 0.03 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 8 assignments used, quality = 0.00: HA ALA 117 + QE TYR 352 far 4 71 5 - 3.8-14.0 HA ALA 55 + QE TYR 352 far 2 95 3 - 3.1-14.9 HA THR 56 + QE TYR 352 far 2 95 3 - 3.3-15.1 HB THR 56 + QE TYR 352 far 0 73 0 - 4.7-15.1 HA ALA 55 + QE TYR 52 far 0 95 0 - 4.9-7.8 HB THR 56 + QE TYR 52 far 0 73 0 - 4.9-8.7 HA ALA 117 + QE TYR 52 far 0 71 0 - 5.0-10.3 HA THR 56 + QE TYR 52 far 0 95 0 - 5.3-8.5 Violated in 19 structures by 0.83 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.81: HD2 PRO 58 + QE TYR 52 OK 81 92 93 95 1.7-4.4 3.6/46=42, 3.0/230=41, 2145/238=31, 3.0/232=25...(12) HD2 PRO 58 - QE TYR 352 poor 15 92 25 66 1.7-9.6 2145/4189=29, ~2161=13, 1.8/49=11, 2.3/2179=9...(10) HA TYR 52 - QE TYR 52 far 0 100 0 - 4.3-5.4 HA TYR 52 - QE TYR 352 far 0 100 0 - 6.5-10.8 HA GLU 114 - QE TYR 352 far 0 85 0 - 8.1-15.8 HA ALA 102 - QE TYR 352 far 0 68 0 - 8.7-16.8 HA ALA 63 - QE TYR 352 far 0 100 0 - 9.3-16.7 HA ALA 63 - QE TYR 52 far 0 100 0 - 9.4-12.4 HA GLU 114 - QE TYR 52 far 0 85 0 - 9.4-13.2 HA ALA 102 - QE TYR 52 far 0 68 0 - 9.6-11.4 Violated in 4 structures by 0.10 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 3 out of 14 assignments used, quality = 1.00: HA GLU 54 + QE TYR 52 OK 94 99 100 95 1.5-3.5 2183=55, 101/2190=34, 2184/2.2=29, 2.5/232=27...(13) HD2 PRO 97 + QE TYR 52 OK 91 99 95 96 1.5-3.5 1.8/228=37, 3413/240=27, 3426/2.2=26, ~241=25...(19) HD3 PRO 58 + QE TYR 352 OK 27 97 43 66 1.9-10.9 1758/4189=30, 2161/2.2=12, 1.8/48=9, 2160=7...(15) HD3 PRO 58 - QE TYR 52 poor 19 97 20 - 3.0-5.5 HA GLU 54 - QE TYR 352 far 2 99 3 - 3.6-10.7 HD3 PRO 98 - QE TYR 352 far 2 97 3 - 3.4-14.0 HD2 PRO 97 - QE TYR 352 far 0 99 0 - 3.9-9.4 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 6.1-7.9 HA GLU 113 - QE TYR 352 far 0 65 0 - 6.6-14.8 QA GLY 128 - QE TYR 352 far 0 95 0 - 8.1-22.3 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.4-12.5 QA GLY 128 - QE TYR 52 far 0 95 0 - 8.5-18.0 HD2 PRO 126 - QE TYR 52 far 0 100 0 - 8.7-16.1 HA VAL 104 - QE TYR 52 far 0 63 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.68 A increased from 3.10 A): 1 out of 2 assignments used, quality = 0.75: HA TRP 72 + HD1 TRP 72 OK 75 85 100 88 2.9-4.1 4.6=51, 1632/1651=34, 3.0/220=33, 6.1/224=20...(7) HA TRP 72 - HD1 TRP 372 far 0 85 0 - 8.3-16.2 Violated in 4 structures by 0.03 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 4.07 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 40 + HD1 TRP 72 OK 95 99 100 97 3.4-4.2 2.2/1567=57, 3.8/221=52, 3.8/222=43, 1631/1651=42...(7) Violated in 3 structures by 0.01 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + HD1 TRP 72 OK 96 99 100 97 2.4-4.0 128/647=51, 5.3/51=43, 5.1/1567=41, 6.4/221=32...(8) HA LEU 87 - HD1 TRP 72 far 0 76 0 - 7.3-11.8 Violated in 0 structures by 0.00 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 43 + HD1 TRP 72 far 0 100 0 - 6.2-7.8 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 6.3-8.2 HA LEU 68 + HD1 TRP 372 far 0 73 0 - 6.7-20.9 HA2 GLY 39 + HD1 TRP 72 far 0 85 0 - 6.8-7.9 HA LEU 68 + HD1 TRP 72 far 0 73 0 - 8.5-10.5 Violated in 20 structures by 1.12 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.91 A increased from 4.13 A): 1 out of 1 assignment used, quality = 0.87: H ARG 44 + HD1 TRP 72 OK 87 87 100 100 3.3-5.0 647=87, 716/1651=64, 160/52=62, 3.8/226=44...(8) Violated in 1 structures by 0.00 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 0 100 0 - 4.0-7.4 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: H ILE 100 + QE TYR 52 far 0 81 0 - 5.2-6.5 H ILE 100 + QE TYR 352 far 0 81 0 - 6.6-12.1 H ARG 103 + QE TYR 52 far 0 90 0 - 8.2-9.8 H ARG 103 + QE TYR 352 far 0 90 0 - 8.5-15.1 Violated in 20 structures by 1.64 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 9 assignments used, quality = 0.00: H ALA 117 + QE TYR 352 far 2 93 3 - 4.1-13.2 H GLY 94 + QE TYR 352 far 2 60 3 - 3.7-13.9 H GLY 94 + QE TYR 52 far 2 60 3 - 4.6-9.8 H ALA 117 + QE TYR 52 far 0 93 0 - 6.2-9.9 H ALA 63 + QE TYR 52 far 0 87 0 - 7.0-10.0 H ALA 63 + QE TYR 352 far 0 87 0 - 8.0-14.3 H HIS 51 + QE TYR 52 far 0 81 0 - 8.0-8.9 H HIS 51 + QE TYR 352 far 0 81 0 - 9.1-14.1 H GLU 90 + QE TYR 352 far 0 100 0 - 9.7-16.8 Violated in 18 structures by 1.57 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 101 - QE TYR 352 poor 7 63 35 32 1.7-13.3 1202/4182=16, 3978/3974=7, 1200/4114=5, 1202/3346=5 HE21 GLN 101 - QE TYR 52 far 5 63 8 - 4.9-7.8 H LEU 122 - QE TYR 52 far 0 100 0 - 6.5-8.8 HE21 GLN 64 - QE TYR 352 far 0 100 0 - 6.6-15.5 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 6.8-10.3 H LEU 122 - QE TYR 352 far 0 100 0 - 7.7-14.2 Violated in 16 structures by 1.25 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.95: H GLU 54 + QE TYR 52 OK 86 87 100 99 2.8-4.3 3.0/2183=65, 4.4/2190=44, 3.3/2193=41, 61/2.2=37...(16) H GLU 53 + QE TYR 52 OK 65 99 68 97 3.9-5.3 150/2.2=61, 2073/2068=37, 2093/2087=34, 5.6/2183=31...(11) H GLU 54 - QE TYR 352 far 0 87 0 - 4.9-11.4 H GLU 53 - QE TYR 352 far 0 99 0 - 6.1-11.3 Violated in 1 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QD TYR 52 far 9 93 10 - 3.7-5.8 QE PHE 50 + QD TYR 352 far 0 93 0 - 5.6-10.0 Violated in 20 structures by 1.34 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.99: H GLU 53 + QD TYR 52 OK 93 99 98 97 2.0-3.9 150=51, 2073/41=49, 2093/2088=34, 4.6/62=28...(12) H GLU 54 + QD TYR 52 OK 79 87 93 98 2.8-4.1 3.0/2184=38, 4.4/243=38, 59/2.2=31, 4.6/150=28...(20) H GLU 54 - QD TYR 352 far 2 87 3 - 3.8-12.8 H GLU 53 - QD TYR 352 far 0 99 0 - 4.3-12.1 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.40 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.89: H TYR 52 + QD TYR 52 OK 89 89 100 100 3.5-4.2 4.5=91, 791/2.1=84, 2.9/41=74, 4.6/150=44...(12) H TYR 52 - QD TYR 352 far 2 89 3 - 4.7-11.5 Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 5.42 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.94: H THR 56 + QD TYR 52 OK 94 99 95 100 3.1-6.4 818/248=73, 814/2088=64, 813/2184=59, 2096/6.5=42...(9) H THR 56 - QD TYR 352 poor 20 99 20 - 1.3-13.4 H HIS 51 - QD TYR 52 far 0 100 0 - 6.2-7.1 H ALA 63 - QD TYR 52 far 0 100 0 - 6.3-9.9 H ALA 63 - QD TYR 352 far 0 100 0 - 6.6-13.9 H HIS 51 - QD TYR 352 far 0 100 0 - 8.1-14.1 Violated in 2 structures by 0.07 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.69: HA GLU 53 + HE1 HIS 51 OK 69 78 98 90 2.3-3.8 3.3/258=66, 3.0/259=51, 67/4.2=34, 8.8/257=12 HA THR 56 - HE1 HIS 351 poor 16 100 43 39 2.4-22.6 3.2/1774=38 HA ALA 55 - HE1 HIS 351 far 11 73 15 - 3.3-21.6 HA GLU 53 - HE1 HIS 351 far 2 78 3 - 4.6-20.7 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.1-10.4 HA ALA 117 - HE1 HIS 351 far 0 93 0 - 9.3-22.4 HA THR 56 - HE1 HIS 51 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: 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; 4.58 A increased from 4.07 A): 1 out of 9 assignments used, quality = 0.88: HA GLU 53 + HD2 HIS 51 OK 88 100 100 88 3.9-4.7 96/2089=68, 64/4.2=31, 5.3/69=20, 6.2/152=15...(6) HA THR 56 - HD2 HIS 351 poor 18 90 20 - 4.7-21.7 HA GLU 60 - HD2 HIS 351 far 0 93 0 - 5.2-21.0 HA GLU 53 - HD2 HIS 351 far 0 100 0 - 6.4-20.9 HA2 GLY 57 - HD2 HIS 351 far 0 60 0 - 6.4-19.4 HA THR 56 - HD2 HIS 51 far 0 90 0 - 7.8-10.4 HA GLU 60 - HD2 HIS 51 far 0 93 0 - 9.4-12.0 HA ALA 117 - HD2 HIS 351 far 0 100 0 - 9.5-22.6 HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 9.6-10.9 Violated in 2 structures by 0.00 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 5.35 A increased from 4.28 A): 2 out of 7 assignments used, quality = 0.75: HA TYR 52 + HD2 HIS 51 OK 59 63 98 96 3.2-5.0 5.3/67=54, 6.3/320=45, 6.5/2089=44, 2.9/152=39...(8) HA PHE 50 + HD2 HIS 51 OK 40 96 43 99 5.1-6.5 796/320=78, 2041/4.0=69, 2038/4.0=61, 81/8.1=26...(7) HA TYR 52 - HD2 HIS 351 far 2 63 3 - 4.4-18.8 HA GLN 64 - HD2 HIS 351 far 0 98 0 - 7.7-21.9 HA ALA 63 - HD2 HIS 351 far 0 63 0 - 9.5-22.6 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.7-13.3 HA PHE 50 - HD2 HIS 351 far 0 96 0 - 9.7-21.9 Violated in 0 structures by 0.00 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 350 far 0 89 0 - 3.6-10.4 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 3.9-5.9 QE PHE 92 - QE PHE 50 far 0 89 0 - 4.3-7.8 QD PHE 50 - QE PHE 350 far 0 99 0 - 4.6-11.0 HD2 HIS 51 - QE PHE 350 far 0 100 0 - 5.2-15.7 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 6 assignments used, quality = 0.96: HA ALA 61 + QE PHE 50 OK 96 100 98 98 1.3-2.6 2.1/266=75, 2258=69, ~277=34, 2330/264=25...(9) HA ALA 61 - QE PHE 350 far 2 100 3 - 4.1-11.3 HB THR 56 - QE PHE 350 far 0 65 0 - 4.8-16.1 HB THR 56 - QE PHE 50 far 0 65 0 - 5.2-8.9 HB2 SER 111 - QE PHE 50 far 0 99 0 - 8.3-15.0 HB2 SER 111 - QE PHE 350 far 0 99 0 - 8.6-17.7 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 4.12 A increased from 3.66 A): 2 out of 10 assignments used, quality = 0.86: HA TYR 52 + QE PHE 50 OK 75 78 98 98 2.3-4.2 2071=78, 2.5/262=62, 3.6/797=35, 2084/2090=18...(9) HA PHE 50 + QE PHE 50 OK 43 87 53 94 4.3-5.0 81/2.2=67, 5.6=39, 3.6/76=31, 2035/272=20...(9) HA GLN 64 - QE PHE 50 far 7 100 8 - 4.3-7.1 HA ALA 63 - QE PHE 350 far 4 78 5 - 4.3-15.4 HA ALA 63 - QE PHE 50 far 2 78 3 - 4.0-8.1 HA TYR 52 - QE PHE 350 far 0 78 0 - 5.9-13.1 HA GLN 64 - QE PHE 350 far 0 100 0 - 6.2-14.5 HA PHE 50 - QE PHE 350 far 0 87 0 - 6.7-15.0 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 7.3-14.0 HD2 PRO 112 - QE PHE 350 far 0 97 0 - 7.4-16.6 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 QE PHE 50 - QD PHE 350 far 0 98 0 - 4.6-11.0 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.92: H HIS 51 + QD PHE 50 OK 92 95 100 98 1.6-3.2 796/81=62, 4.5=60, 781/2.5=50, 787/278=27...(11) H ALA 63 - QD PHE 50 far 5 90 5 - 3.6-7.4 H ALA 63 - QD PHE 350 lone 4 90 33 14 2.2-15.0 906/2396=4, 4.6/80=3, 4.6/80=2, 2406/2403=2...(7) H THR 56 - QD PHE 350 far 0 100 0 - 7.1-17.1 H HIS 51 - QD PHE 350 far 0 95 0 - 7.5-15.7 H THR 56 - QD PHE 50 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 2 out of 10 assignments used, quality = 0.86: H HIS 51 + QE PHE 50 OK 78 81 100 97 3.3-4.2 781/4.4=38, 142/2.2=34, 796/5.6=34, 6.1/262=30...(12) H ALA 63 + QE PHE 50 OK 37 87 50 85 1.6-6.3 6.2/266=33, 4.6/78=32, 6.6/264=26, 7.0/71=24...(7) H ALA 63 - QE PHE 350 poor 10 87 28 40 3.2-13.6 389/4131=33, 4.6/78=5, 2216/84=4 H GLY 94 - QE PHE 350 far 2 60 3 - 4.7-13.5 H GLY 94 - QE PHE 50 far 0 60 0 - 5.0-7.7 H HIS 51 - QE PHE 350 far 0 81 0 - 5.9-14.5 H ALA 117 - QE PHE 50 far 0 93 0 - 7.7-13.1 H ALA 117 - QE PHE 350 far 0 93 0 - 7.8-16.0 H GLU 90 - QE PHE 350 far 0 100 0 - 8.5-15.4 H GLU 90 - QE PHE 50 far 0 100 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: H GLN 59 - QE PHE 350 poor 9 90 25 38 3.8-13.4 6.4/4131=22, 2.9/84=12, 7.0/265=5, ~276=5 H GLN 59 - QE PHE 50 far 0 90 0 - 6.0-8.1 H ALA 116 - QE PHE 50 far 0 100 0 - 6.5-12.1 H LEU 68 - QE PHE 50 far 0 99 0 - 7.0-8.7 H LEU 89 - QE PHE 350 far 0 100 0 - 7.5-14.5 H ALA 116 - QE PHE 350 far 0 100 0 - 7.7-14.5 H LEU 89 - QE PHE 50 far 0 100 0 - 7.7-11.9 H GLN 101 - QE PHE 50 far 0 98 0 - 9.8-12.6 Violated in 14 structures by 0.78 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.70: H LEU 62 + QE PHE 50 OK 70 71 100 99 2.0-5.3 3.6/266=90, 3.6/71=86, 887/271=31, 4.6/76=18...(7) H LEU 62 - QE PHE 350 poor 10 71 35 42 3.1-11.6 6.9/4131=29, 877/84=9, 7.5/265=6, 4.6/76=5 Violated in 1 structures by 0.00 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 4 assignments used, quality = 0.00: H ARG 48 + QD PHE 50 far 0 76 0 - 6.2-7.3 H ARG 48 + QD PHE 350 far 0 76 0 - 8.0-16.7 H ALA 55 + QD PHE 350 far 0 99 0 - 8.1-18.2 H ALA 55 + QD PHE 50 far 0 99 0 - 9.1-11.2 Violated in 20 structures by 2.27 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 5.50 A increased from 4.61 A): 2 out of 8 assignments used, quality = 0.81: H GLN 64 + QD PHE 50 OK 75 87 88 99 3.1-6.2 3.8/275=77, 3.8/276=47, 2513/279=43, 7.7/281=36...(10) H LEU 62 + QD PHE 50 OK 25 65 40 97 3.9-6.7 3.6/277=84, 887/284=33, 2392/283=27, 4.5/869=24...(8) H LEU 62 - QD PHE 350 poor 14 65 45 47 2.2-13.3 1726/4165=12, 7.5/276=11, 887/2396=8, 3242/3240=7...(9) H GLN 64 - QD PHE 350 poor 9 87 48 23 3.2-14.5 1726/4165=13, 4.6/75=3, 2399/2396=2, 2407/2403=2...(6) H LEU 93 - QD PHE 50 far 2 95 3 - 6.0-8.5 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.9-8.5 HE1 HIS 51 - QD PHE 350 far 0 97 0 - 7.1-18.5 H LEU 93 - QD PHE 350 far 0 95 0 - 8.5-13.0 Violated in 1 structures by 0.01 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.33 A increased from 3.14 A): 1 out of 6 assignments used, quality = 0.97: HA PHE 50 + QD PHE 50 OK 97 100 100 97 1.9-3.1 3.7=71, 796/75=41, ~772=22, ~775=22...(14) HA GLN 64 - QD PHE 50 far 0 83 0 - 4.7-7.3 HA GLN 64 - QD PHE 350 far 0 83 0 - 4.8-15.7 HA PHE 50 - QD PHE 350 far 0 100 0 - 7.9-16.2 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 8.5-13.6 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 9.2-17.0 Violated in 0 structures by 0.00 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 59 + QD PHE 350 far 7 100 8 - 3.0-15.1 HA GLN 91 + QD PHE 350 far 2 96 3 - 4.5-13.6 HA GLN 91 + QD PHE 50 far 0 96 0 - 5.4-8.1 HA GLN 59 + QD PHE 50 far 0 100 0 - 6.7-9.6 HA PRO 112 + QD PHE 50 far 0 78 0 - 6.9-11.1 HA ARG 46 + QD PHE 50 far 0 76 0 - 7.4-9.0 HA LEU 89 + QD PHE 50 far 0 78 0 - 7.6-10.8 HA PRO 112 + QD PHE 350 far 0 78 0 - 8.0-14.0 HA LEU 89 + QD PHE 350 far 0 78 0 - 8.7-14.8 Violated in 17 structures by 0.87 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 5.50 A increased from 4.45 A): 2 out of 11 assignments used, quality = 0.95: HA PHE 92 + QE PHE 50 OK 92 96 98 99 3.5-6.0 3240/2.2=75, 3230/271=73, 3229/272=67, 3232/1723=47...(6) HA GLN 59 + QE PHE 350 OK 32 71 48 95 1.7-13.2 2.9/77=87, 5.4/4131=46, 5.7/265=11, ~276=8...(7) HA GLN 91 - QE PHE 350 far 17 97 18 - 4.4-14.5 HA PHE 92 - QE PHE 350 far 12 96 13 - 5.4-10.6 HA GLN 59 - QE PHE 50 far 5 71 8 - 4.8-7.9 HA PRO 112 - QE PHE 50 far 0 100 0 - 6.4-11.0 HA GLN 91 - QE PHE 50 far 0 97 0 - 6.7-8.8 HA PRO 112 - QE PHE 350 far 0 100 0 - 6.8-13.4 HA ARG 46 - QE PHE 50 far 0 100 0 - 9.4-11.1 HB3 SER 111 - QE PHE 350 far 0 95 0 - 9.8-18.6 HB3 SER 111 - QE PHE 50 far 0 95 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.60: H GLN 91 + HZ PHE 47 OK 60 100 60 100 1.6-5.7 1150=87, 3.0/87=65, 3.3/288=46, 3155/3153=44...(14) H GLN 91 - HZ PHE 347 far 0 100 0 - 5.8-15.3 Violated in 4 structures by 0.15 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.22: H CYS 69 + HZ PHE 47 OK 22 96 25 93 4.6-6.0 91/2.2=63, 200/3.8=59, 2.9/285=47, ~2538=18 H CYS 69 - HZ PHE 347 far 2 96 3 - 5.0-14.2 H GLU 60 - HZ PHE 347 far 0 100 0 - 8.7-20.7 Violated in 20 structures by 0.89 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 9 assignments used, quality = 0.60: HA GLN 91 + HZ PHE 47 OK 60 100 63 97 4.1-6.4 3.0/85=63, 2.5/288=53, 3.9/295=42, ~98=38...(7) HA GLN 91 - HZ PHE 347 far 0 100 0 - 5.3-17.2 HA PHE 92 - HZ PHE 47 far 0 73 0 - 5.5-8.1 HA PHE 92 - HZ PHE 347 far 0 73 0 - 7.2-14.6 HA GLN 59 - HZ PHE 347 far 0 95 0 - 7.6-18.5 HA PRO 112 - HZ PHE 47 far 0 97 0 - 7.7-11.3 HA GLN 71 - HZ PHE 347 far 0 97 0 - 8.7-19.7 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.1-10.4 HA PRO 112 - HZ PHE 347 far 0 97 0 - 9.9-15.7 Violated in 14 structures by 0.38 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 4.21 A increased from 3.37 A): 1 out of 5 assignments used, quality = 0.91: HA VAL 88 + HZ PHE 47 OK 91 96 95 100 1.8-4.1 3153=91, 95/2.2=77, 3.2/294=67, 3.2/293=66...(15) HA VAL 88 - HZ PHE 347 far 0 96 0 - 6.0-12.6 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 7.4-10.0 HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 8.4-19.5 HA LEU 93 - HZ PHE 47 far 0 73 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 8 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 9 89 10 - 3.0-6.0 H GLU 67 - HZ PHE 347 lone 2 99 35 5 2.0-16.9 949/285=4 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 5.3-7.7 QE PHE 47 - HZ PHE 347 far 0 96 0 - 5.8-12.3 H GLU 67 - HZ PHE 47 far 0 99 0 - 6.8-8.3 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 7.1-14.0 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 7.5-16.4 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 3 assignments used, quality = 0.97: H CYS 69 + QE PHE 47 OK 97 100 98 100 3.0-4.6 200/2.2=71, 986/311=52, 4235/316=48, 86/2.2=48...(12) H CYS 69 - QE PHE 347 far 2 100 3 - 4.8-11.7 H GLU 60 - QE PHE 347 far 0 92 0 - 7.8-18.0 Violated in 2 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 347 far 0 99 0 - 6.1-14.9 HA ALA 61 + QE PHE 47 far 0 99 0 - 6.3-9.2 HB2 SER 111 + QE PHE 47 far 0 93 0 - 9.0-13.1 Violated in 20 structures by 2.52 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 9 assignments used, quality = 0.77: HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.0-4.2 102/2.2=74, 3.0/315=66, 4.0/2397=52, 3.7/317=50...(12) HA GLN 91 + QE PHE 47 OK 38 73 53 98 3.3-6.9 3.0/98=56, 2.5/314=45, 3.6/425=38, ~1150=37...(10) HA LEU 65 - QE PHE 347 poor 14 63 23 - 3.4-12.0 HA GLN 91 - QE PHE 347 far 0 73 0 - 5.1-14.9 HA LEU 89 - QE PHE 47 far 0 97 0 - 5.3-7.6 HA GLN 59 - QE PHE 347 far 0 97 0 - 6.9-16.2 HA LEU 89 - QE PHE 347 far 0 97 0 - 8.4-12.2 HA GLN 82 - QE PHE 47 far 0 99 0 - 9.9-13.0 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 1.4-3.6 3154=87, 88/2.2=63, 3.2/316=49, 3.2/2762=33...(20) HA VAL 88 - QE PHE 347 far 0 96 0 - 5.9-10.6 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 6.4-9.8 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 7.8-17.1 HA LEU 93 - QE PHE 47 far 0 73 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.98: H CYS 69 + QD PHE 47 OK 96 97 100 100 1.8-4.4 200=76, 91/2.2=65, 4.1/301=51, 194/97=44...(13) H LEU 65 + QD PHE 47 OK 42 60 73 97 3.5-5.5 3.0/102=61, 4.0/302=47, 4.7/304=42, 4.7/303=39...(9) H LEU 65 - QD PHE 347 far 0 60 0 - 5.1-13.4 H CYS 69 - QD PHE 347 far 0 97 0 - 6.0-12.2 H GLU 60 - QD PHE 347 far 0 81 0 - 8.3-18.6 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.36: H ARG 70 + QD PHE 47 OK 36 100 38 96 4.5-6.6 194/200=55, 4.7/2547=39, 2544/2542=37, 7.0/301=28...(8) H LEU 73 - QD PHE 47 far 0 60 0 - 5.6-8.8 H ARG 70 - QD PHE 347 far 0 100 0 - 5.8-14.0 H GLU 41 - QD PHE 47 far 0 100 0 - 8.9-10.4 H LEU 73 - QD PHE 347 far 0 60 0 - 9.9-13.7 Violated in 20 structures by 0.94 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.33: H GLN 91 + QE PHE 47 OK 33 63 53 99 2.3-5.7 1150/2.2=51, 403/402=47, 3.3/314=44, ~87=43...(14) H ARG 70 - QE PHE 47 far 11 90 13 - 4.8-6.6 H ARG 70 - QE PHE 347 far 7 90 8 - 4.9-13.6 H GLN 91 - QE PHE 347 far 2 63 3 - 5.0-12.9 H GLU 41 - QE PHE 47 far 0 89 0 - 8.9-11.7 Violated in 5 structures by 0.18 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 10 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 H GLU 67 - QD PHE 347 far 6 85 8 - 2.8-14.9 HH2 TRP 72 - QD PHE 47 far 2 60 3 - 3.2-7.2 H GLU 67 - QD PHE 47 far 0 85 0 - 3.8-5.7 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 4.9-8.4 QE PHE 47 - QD PHE 347 far 0 100 0 - 5.1-11.3 H TRP 72 - QD PHE 47 far 0 76 0 - 5.4-9.3 HH2 TRP 72 - QD PHE 347 far 0 60 0 - 5.7-14.0 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 6.1-15.8 H TRP 72 - QD PHE 347 far 0 76 0 - 9.2-14.5 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 2 assignments used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 47 - QE PHE 347 far 0 100 0 - 5.1-11.3 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.75 A increased from 3.53 A): 1 out of 4 assignments used, quality = 0.98: HA PHE 47 + QD PHE 47 OK 98 98 100 100 2.5-3.6 3.7=100 HA GLU 41 - QD PHE 47 far 0 63 0 - 6.4-8.1 HA PHE 47 - QD PHE 347 far 0 98 0 - 8.5-16.0 HA GLU 41 - QD PHE 347 far 0 63 0 - 9.6-18.3 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.76: HA LEU 65 + QD PHE 47 OK 76 76 100 100 1.3-2.9 3.0/302=57, 2386=55, 4.0/304=49, 4.0/303=46...(12) HA GLN 91 - QD PHE 47 far 8 60 13 - 4.1-8.9 HA LEU 65 - QD PHE 347 far 0 76 0 - 5.7-13.4 HA GLN 91 - QD PHE 347 far 0 60 0 - 6.2-15.2 HA LEU 89 - QD PHE 47 far 0 100 0 - 7.3-9.4 HA GLN 59 - QD PHE 347 far 0 92 0 - 7.6-16.9 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 5.30 A increased from 4.24 A): 2 out of 15 assignments used, quality = 0.96: HA LEU 45 + QD PHE 47 OK 82 90 95 96 3.7-5.5 1958/4.3=59, 673/131=58, 7.5/1837=28, 8.5=24...(8) HA ARG 66 + QD PHE 47 OK 77 81 95 100 3.4-6.0 4234/3165=70, 5.4/102=57, 4158/200=51, 6.1/302=48...(18) HA LEU 62 - QD PHE 47 far 10 100 10 - 5.1-8.2 HA ARG 66 - QD PHE 347 far 6 81 8 - 4.2-12.6 HA LEU 84 - QD PHE 47 far 2 90 3 - 5.7-8.8 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 6.4-11.6 HA LEU 62 - QD PHE 347 far 0 100 0 - 6.8-12.8 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 7.8-13.0 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 8.3-12.3 HA2 GLY 94 - QD PHE 347 far 0 78 0 - 8.5-17.8 HA LEU 45 - QD PHE 347 far 0 90 0 - 8.6-18.9 HA LEU 84 - QD PHE 347 far 0 90 0 - 8.9-12.2 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.4-12.5 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 9.6-18.3 HA GLU 113 - QD PHE 47 far 0 85 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - QD PHE 392 far 2 100 3 - 2.8-6.9 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 8.7-15.5 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 3 out of 8 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 1.4-3.3 444/2.4=81, 4.6=77, 421/4.5=46, 3246/2.4=41...(34) H LEU 62 + QD PHE 92 OK 72 98 75 98 1.6-5.1 3.0/1852=39, 186=38, 4.4/147=35, 187/2.2=33...(18) H LEU 62 + QD PHE 392 OK 29 98 30 97 2.6-9.8 882/4145=74, 4.4/4215=53, 887/4289=35, 884/2298=14...(19) H LEU 93 - QD PHE 392 poor 20 100 20 - 4.0-11.4 H GLN 64 - QD PHE 92 far 3 100 3 - 4.3-8.9 H GLN 64 - QD PHE 392 far 0 100 0 - 5.8-12.7 HE1 HIS 51 - QD PHE 392 far 0 60 0 - 6.3-15.0 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 8.8-12.6 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 15 assignments used, quality = 0.86: HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.0-3.9 2.9/440=43, ~444=34, 3.9/3289=33, 3332/148=30...(20) HA LEU 62 + QD PHE 92 OK 61 100 63 97 1.4-5.4 779/147=42, 1852=40, 2369/2402=34, 2368/2395=33...(17) HA GLU 113 - QD PHE 392 poor 16 85 43 46 1.9-11.8 4156/4215=27, 112/2.2=6, 3837/2301=6, 4156/2308=5...(7) HA3 GLY 94 - QD PHE 392 lone 9 98 45 20 1.9-13.3 112/2.2=5, 2.9/432=5, ~112=3, 6.2/3296=3...(6) HA2 GLY 94 - QD PHE 392 poor 8 78 45 22 1.3-12.9 2.9/432=5, 112/2.2=4, ~112=4, 6.2/3296=3...(8) HD3 PRO 112 - QD PHE 92 far 7 65 10 - 4.0-6.4 HA LEU 62 - QD PHE 392 far 2 100 3 - 4.4-9.3 HA3 GLY 94 - QD PHE 92 far 2 98 3 - 4.4-7.1 HA GLU 113 - QD PHE 92 far 2 85 3 - 4.5-7.1 HA2 GLY 94 - QD PHE 92 far 2 78 3 - 4.4-7.0 HA LEU 93 - QD PHE 392 far 0 65 0 - 4.8-12.4 HD3 PRO 112 - QD PHE 392 far 0 65 0 - 6.8-11.2 HA ARG 66 - QD PHE 92 far 0 81 0 - 7.4-9.3 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.8-10.5 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 14 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 94 96 100 99 2.0-3.3 3.7=76, 3230/2395=31, 3.0/129=28, 3.6/440=27...(25) HA PRO 112 + QD PHE 92 OK 87 100 98 89 1.3-3.7 3744/3200=30, 3742/1687=24, 385/2.4=18, 2.3/144=17...(15) HA GLN 59 - QD PHE 392 poor 20 71 50 56 1.4-10.5 1604/4145=16, 2195/4215=11, 111/2.2=7, 2.9/164=6...(17) HA GLN 59 - QD PHE 92 far 12 71 18 - 2.9-6.3 HA GLN 91 - QD PHE 392 poor 10 97 30 35 2.0-12.9 3219/4289=14, 3.6/129=8, 3219/2395=6, 3.0/1149=4...(9) HA PHE 92 - QD PHE 392 far 2 96 3 - 3.3-8.8 HA PRO 112 - QD PHE 392 far 0 100 0 - 4.7-9.7 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.0-6.6 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.4-8.7 HA GLN 105 - QD PHE 92 far 0 99 0 - 7.3-10.7 HB3 SER 111 - QD PHE 392 far 0 95 0 - 8.0-14.5 QA GLY 121 - QD PHE 392 far 0 100 0 - 8.9-15.9 HA ILE 100 - QD PHE 92 far 0 57 0 - 9.4-12.0 QA GLY 121 - QD PHE 92 far 0 100 0 - 9.9-11.6 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 = 0.33: QE TYR 52 + QE PHE 92 OK 33 93 38 96 3.2-6.0 240/167=41, 239/165=40, 238/3977=39, 3975/163=38...(10) QE TYR 52 - QE PHE 392 far 0 93 0 - 5.5-8.4 Violated in 18 structures by 1.04 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.74 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 2.3-5.1 116/2.2=74, 2.3/2170=59, 46/109=56, ~170=54...(19) HA PRO 58 - QE PHE 392 poor 20 87 23 - 2.7-8.5 Violated in 4 structures by 0.06 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 4.30 A increased from 3.44 A): 4 out of 15 assignments used, quality = 0.99: HA PRO 112 + QE PHE 92 OK 90 97 100 93 2.1-4.5 3742/1688=44, 108/2.2=33, 3805/964=26, 3746/2309=23...(16) HA GLN 59 + QE PHE 92 OK 63 95 70 95 2.2-5.1 5.3/110=33, 4.9/2170=30, 877/187=26, 4.9/2175=25...(19) HA PHE 92 + QE PHE 92 OK 44 73 63 95 4.3-5.1 5.6=45, 108/2.2=36, 3232/160=29, ~129=28...(18) HA GLN 59 + QE PHE 392 OK 39 95 53 78 2.5-9.4 1604/4146=22, 2195/4216=22, 2.9/133=12, 2196/2302=11...(16) HA PHE 92 - QE PHE 392 poor 15 73 20 - 2.7-9.3 HA GLN 91 - QE PHE 392 far 7 100 8 - 4.3-13.6 HA PRO 112 - QE PHE 392 far 0 97 0 - 6.0-9.3 HA GLN 105 - QE PHE 92 far 0 100 0 - 6.1-8.8 HB3 SER 111 - QE PHE 92 far 0 71 0 - 6.4-9.1 QA GLY 121 - QE PHE 392 far 0 99 0 - 7.3-14.3 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.8-8.6 HA GLN 105 - QE PHE 392 far 0 100 0 - 7.9-16.9 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.1-9.9 HB3 SER 111 - QE PHE 392 far 0 71 0 - 8.9-14.6 QA GLY 106 - QE PHE 92 far 0 89 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 2 out of 14 assignments used, quality = 0.71: HA LEU 93 + QE PHE 92 OK 63 65 100 97 2.0-4.3 3.9/164=45, 3332/165=40, 107/2.2=30, 3274/160=28...(13) HA LEU 62 + QE PHE 92 OK 21 100 23 93 2.8-7.1 1852/2.2=40, 779/2309=38, 3.0/187=29, ~186=21...(12) HA GLU 113 - QE PHE 92 poor 16 85 25 77 2.8-6.8 3842/162=35, 4156/2309=18, 7.5/1688=16, 3824/964=15...(10) HA GLU 113 - QE PHE 392 poor 14 85 33 50 2.2-10.9 4156/4216=24, 3842/162=14, 3837/2302=12, 107/2.2=8 HA3 GLY 94 - QE PHE 392 poor 12 98 45 26 1.2-13.8 5.9/158=6, 6.2/3290=4, 2.9/130=4, 107/2.2=4...(8) HA LEU 93 - QE PHE 392 poor 11 65 40 40 2.8-12.0 2.9/158=15, ~171=12, 3.9/3290=8, 2.9/132=5...(8) HA2 GLY 94 - QE PHE 392 poor 9 78 45 25 1.9-13.6 5.9/158=6, 6.2/3290=4, 2.9/130=4, 107/2.2=4...(7) HA3 GLY 94 - QE PHE 92 far 0 98 0 - 4.8-8.3 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 5.5-7.3 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 5.6-8.5 HA LEU 62 - QE PHE 392 far 0 100 0 - 6.2-9.4 HA VAL 104 - QE PHE 92 far 0 87 0 - 6.4-8.3 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 7.7-11.5 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 2 100 3 - 3.1-7.5 HD2 HIS 51 - HZ PHE 392 far 0 89 0 - 8.9-17.7 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 11 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 QD PHE 92 - QE PHE 392 far 2 87 3 - 2.8-6.9 HE22 GLN 59 - QE PHE 392 lone 0 93 40 0 1.1-12.2 HZ PHE 92 - QE PHE 392 far 0 99 0 - 3.1-7.5 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 3.3-7.2 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 7.7-10.0 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 8.1-12.0 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 8.1-16.0 H PHE 50 - QE PHE 392 far 0 100 0 - 8.5-15.5 H PHE 50 - QE PHE 92 far 0 100 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + HZ PHE 92 far 16 93 18 - 3.5-6.4 QE TYR 52 + HZ PHE 392 far 0 93 0 - 5.6-9.2 Violated in 19 structures by 1.20 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.52: HA PRO 58 + HZ PHE 92 OK 52 99 53 100 2.3-5.9 2.3/170=73, 2.3/168=72, 3.8/169=61, 110/2.2=58...(11) HA PRO 58 - HZ PHE 392 far 0 99 0 - 5.1-9.7 Violated in 11 structures by 0.52 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 9 assignments used, quality = 0.96: HA ALA 116 + HZ PHE 92 OK 96 97 100 98 1.3-2.6 3892=53, 2.1/176=45, 2136/168=29, 3893/2.2=29...(17) HA GLN 59 - HZ PHE 92 far 12 81 15 - 3.4-6.9 HA ALA 116 - HZ PHE 392 far 2 97 3 - 3.8-9.4 HA GLN 59 - HZ PHE 392 far 2 81 3 - 4.0-10.8 HA ALA 115 - HZ PHE 92 far 0 100 0 - 4.3-6.4 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.8-8.9 HA LEU 89 - HZ PHE 392 far 0 100 0 - 7.6-13.9 HA ALA 115 - HZ PHE 392 far 0 100 0 - 8.1-13.9 QA GLY 106 - HZ PHE 92 far 0 89 0 - 9.1-12.5 Violated in 1 structures by 0.01 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 HE3 TRP 72 - HZ2 TRP 372 far 0 100 0 - 5.3-15.0 HZ3 TRP 72 - HZ2 TRP 372 far 0 89 0 - 5.9-14.1 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.53: HA LEU 87 + HH2 TRP 72 OK 53 96 60 92 1.1-5.4 121/2.5=53, 847/3090=48, 3204/201=30, 3.7/203=22...(10) HA LEU 87 - HH2 TRP 372 far 0 96 0 - 7.5-12.4 Violated in 3 structures by 0.14 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.47: HA LEU 87 + HZ2 TRP 72 OK 47 100 50 93 2.8-7.2 120/2.5=75, 6.3/3081=28, 3.7/190=27, 847/192=21...(8) HA LEU 87 - HZ2 TRP 372 far 0 100 0 - 7.9-14.8 Violated in 5 structures by 0.46 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: HB2 TRP 72 + HE3 TRP 72 OK 95 97 100 99 2.4-2.8 4.2=73, 1.8/124=65, 212/2.5=34, 2638/123=31...(10) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.93: HA CYS 69 + HE3 TRP 72 OK 93 98 100 95 1.2-2.9 213/2.5=58, 3.5/136=39, 2638/122=35, 2555/208=31...(8) HA CYS 69 - HE3 TRP 372 far 0 98 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 4.10 A increased from 3.85 A): 1 out of 2 assignments used, quality = 0.99: HB3 TRP 72 + HE3 TRP 72 OK 99 99 100 100 3.6-4.2 4.2=94, 1.8/122=84, 2633/125=38, ~212=36...(13) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 9.4-15.4 Violated in 3 structures by 0.01 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 12 assignments used, quality = 0.84: QB ALA 43 + HE3 TRP 72 OK 84 98 88 98 2.7-5.3 2633/124=55, 1632/4.8=52, 2635/122=47, 1651/5.1=39...(8) QG ARG 66 - HE3 TRP 372 poor 18 65 28 - 3.2-16.2 ?HB3 LEU 73 - HE3 TRP 72 lone 6 46 98 12 2.3-4.6 258/5.3=6, 2635/122=5 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 5.7-10.6 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 6.8-10.8 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 6.8-20.2 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 7.2-9.3 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 8.0-11.8 QG ARG 48 - HE3 TRP 372 far 0 100 0 - 8.7-17.2 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 8.8-14.8 QB ALA 43 - HE3 TRP 372 far 0 98 0 - 9.8-13.1 Violated in 2 structures by 0.06 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HE1 TRP 72 - HD1 TRP 372 far 0 100 0 - 9.3-18.9 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 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.84: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.1-4.2 4.5=94, 3250/2.4=78, 421/4.6=37, 3.0/108=37...(26) H PHE 92 + QD PHE 392 OK 25 78 38 86 2.5-10.1 2401/4289=45, 2317/4215=31, 1166/4145=22, 2317/2308=14...(13) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 5.50 A increased from 4.49 A): 4 out of 8 assignments used, quality = 0.99: H ALA 117 + QE PHE 92 OK 97 100 98 100 4.0-5.3 1295/1688=73, 533/964=67, 1294/162=62, 1298/163=55...(13) H GLY 94 + QE PHE 92 OK 54 90 60 100 3.5-6.8 5.0/164=60, 5.8/160=55, 437/4.4=54, 1181/165=48...(17) H ALA 61 + QE PHE 92 OK 38 57 68 98 2.7-6.7 2.9/158=46, ~171=43, 4.5/187=43, 872/110=38...(14) H GLY 94 + QE PHE 392 OK 25 90 45 61 1.4-12.2 4.6/158=16, 5.0/3290=11, 432/2.2=9, 2.9/112=8...(15) H ALA 117 - QE PHE 392 poor 19 100 35 55 4.3-11.2 1294/162=26, 1299/2302=19, 533/964=9, 3292/3290=6...(10) H ALA 61 - QE PHE 392 far 10 57 18 - 4.5-10.3 H GLU 90 - QE PHE 392 far 2 96 3 - 5.8-13.7 H GLU 90 - QE PHE 92 far 0 96 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.20: H VAL 119 + QE PHE 92 OK 20 68 30 98 4.4-6.0 3.9/163=67, 3.9/3977=51, 582=39, 1314/165=31...(13) H VAL 119 - QE PHE 392 far 0 68 0 - 7.0-11.0 Violated in 18 structures by 0.75 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.98 A increased from 4.42 A): 3 out of 8 assignments used, quality = 0.98: H LEU 62 + QE PHE 92 OK 86 99 88 100 1.8-5.7 187=57, 186/2.2=53, 875/110=43, 4.4/2309=43...(21) H LEU 93 + QE PHE 92 OK 78 78 100 100 2.8-5.0 444/4.4=54, 4.7/164=54, 440/2.2=53, 3357/165=51...(26) H LEU 93 + QE PHE 392 OK 21 78 43 63 2.3-11.6 1173/4216=22, 4.0/158=16, 1173/2309=13, 4.7/3290=10...(12) H LEU 62 - QE PHE 392 far 12 99 13 - 3.9-9.2 H GLN 64 - QE PHE 92 far 2 89 3 - 5.5-9.5 H GLN 64 - QE PHE 392 far 0 89 0 - 6.8-12.6 H ALA 102 - QE PHE 92 far 0 57 0 - 8.2-10.2 H ALA 102 - QE PHE 392 far 0 57 0 - 8.8-15.4 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 3 out of 8 assignments used, quality = 1.00: H ALA 116 + QE PHE 92 OK 97 97 100 100 1.8-4.2 982/1688=75, 964=72, 2.9/162=56, ~117=53...(23) H GLN 59 + QE PHE 92 OK 69 99 70 98 2.3-5.9 3.5/110=58, 3.9/2170=43, 3.9/2175=36, 5.0/157=29...(19) H GLN 59 + QE PHE 392 OK 43 99 53 82 1.5-9.7 8.2/4146=15, 164/2.2=15, 3.9/2175=13, 2.9/111=12...(20) H ALA 116 - QE PHE 392 far 17 97 18 - 4.5-9.2 H GLN 101 - QE PHE 92 far 0 100 0 - 6.6-9.1 H LEU 89 - QE PHE 92 far 0 96 0 - 7.1-8.7 H LEU 89 - QE PHE 392 far 0 96 0 - 7.5-12.0 H GLN 101 - QE PHE 392 far 0 100 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HE ARG 48 + HH2 TRP 72 poor 20 100 20 - 3.2-10.8 Violated in 17 structures by 2.33 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 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.88 A increased from 4.59 A): 1 out of 3 assignments used, quality = 0.86: H ARG 70 + HE3 TRP 72 OK 86 100 95 90 3.2-4.9 3.5/123=74, 991/208=53, 222/8.7=16, 4321/209=4 H ARG 70 - HE3 TRP 372 far 0 100 0 - 5.9-14.9 H GLU 41 - HE3 TRP 72 far 0 100 0 - 7.3-8.9 Violated in 1 structures by 0.00 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 2 100 3 - 5.2-9.4 H ARG 78 + HE3 TRP 72 far 0 89 0 - 7.7-12.3 H CYS 49 + HE3 TRP 72 far 0 90 0 - 8.4-12.2 Violated in 20 structures by 3.04 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.32: HA GLU 67 + HZ2 TRP 372 OK 32 100 38 85 1.8-21.5 2593/2601=43, 5.4/139=40, 2591/2602=31, 196/195=18...(9) HA LEU 86 - HZ2 TRP 72 far 2 76 3 - 5.0-10.3 HA GLU 76 - HZ2 TRP 372 far 0 83 0 - 7.5-19.4 Violated in 8 structures by 3.74 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 LEU 68 - HZ2 TRP 372 poor 15 100 25 62 4.6-20.5 5.4/138=45, 6.9/195=11, 2488/2622=8, 3.6/199=6...(7) HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 7.2-12.1 HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 7.8-11.6 HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 8.7-11.1 HA GLU 85 - HZ2 TRP 372 far 0 97 0 - 8.8-16.5 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 9.0-11.8 HA ALA 43 - HZ2 TRP 372 far 0 92 0 - 9.1-20.8 HA LEU 68 - HZ2 TRP 72 far 0 100 0 - 9.3-11.4 Violated in 17 structures by 1.26 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QD PHE 92 poor 18 92 20 - 4.0-7.3 QE TYR 52 + QD PHE 392 far 0 92 0 - 5.5-9.6 Violated in 18 structures by 1.29 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.6 2.4=100 HB2 PHE 92 - QD PHE 392 far 2 83 3 - 3.9-9.7 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.2-10.2 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 6.4-12.9 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 88 + QD PHE 92 far 0 100 0 - 5.5-7.7 HG3 GLU 60 + QD PHE 392 far 0 63 0 - 6.0-14.5 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 6.3-9.6 QB GLN 107 + QD PHE 92 far 0 65 0 - 7.2-9.9 HB VAL 88 + QD PHE 392 far 0 100 0 - 7.4-9.9 HB2 LEU 87 + QD PHE 392 far 0 100 0 - 7.8-14.5 HB2 LEU 87 + QD PHE 92 far 0 100 0 - 8.4-11.0 QG GLU 99 + QD PHE 392 far 0 96 0 - 9.5-14.1 QG GLU 99 + QD PHE 92 far 0 96 0 - 9.8-11.5 Violated in 20 structures by 1.21 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 4.18 A increased from 3.52 A): 3 out of 13 assignments used, quality = 1.00: HB3 PRO 112 + QD PHE 92 OK 96 100 98 98 1.7-4.4 4266/4215=55, 3796/2760=40, 2.3/108=35, 3751/147=26...(17) QB ALA 61 + QD PHE 92 OK 78 89 90 97 1.6-4.8 158/2.2=42, 171/3.8=35, 1598/2395=34, 1597/2402=33...(16) HB2 LEU 93 + QD PHE 92 OK 72 83 88 99 3.0-5.1 3.1/3289=43, 4.0/440=37, 3.1/3296=33, ~164=32...(18) HB2 LEU 93 - QD PHE 392 poor 16 83 38 52 3.7-13.8 158/2.2=18, 171/3.8=17, 3.1/3296=6, ~3290=6...(12) QB ALA 61 - QD PHE 392 far 16 89 18 - 3.6-8.2 HB3 GLU 113 - QD PHE 392 far 15 99 15 - 3.1-13.9 HB3 PRO 109 - QD PHE 92 far 2 73 3 - 4.5-7.5 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 5.0-8.6 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.7-7.8 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 6.7-9.0 HG LEU 118 - QD PHE 392 far 0 73 0 - 7.8-13.7 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 8.5-14.4 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.70 A increased from 3.29 A): 3 out of 5 assignments used, quality = 0.98: QB ALA 115 + QD PHE 92 OK 88 99 90 99 1.9-4.2 1688/2.2=66, 1687=63, 178/3.8=39, 1680/3200=28...(17) HG LEU 62 + QD PHE 92 OK 75 83 93 99 1.6-4.5 2.1/147=46, ~2309=26, ~4212=24, 4.3/1852=23...(25) HG LEU 62 + QD PHE 392 OK 24 83 30 97 2.7-8.6 2.1/4215=74, ~4216=39, 2280/4289=18, 7.0/4145=15...(22) QB ALA 115 - QD PHE 392 far 0 99 0 - 5.7-9.9 QB ALA 55 - QD PHE 392 far 0 83 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 1.3-3.9 2308=67, 2309/2.2=42, 4212/2.4=41, 2374/2402=38...(32) QD2 LEU 62 + QD PHE 392 OK 45 100 45 100 2.1-6.2 4215=97, 4216/2.2=66, 2361/4289=36, 4209/4145=33...(29) Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 4.63 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 2.2-4.9 165/2.2=88, 2.1/153=77, 182/3.8=58, 3319/151=52...(28) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 5.8-9.6 Violated in 3 structures by 0.04 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.93 A increased from 3.14 A): 2 out of 4 assignments used, quality = 0.91: QD1 LEU 65 + QD PHE 92 OK 72 83 88 100 1.8-4.6 2.1/2402=60, 2395=60, 4285/2.4=51, 3230/3.7=46...(26) QD2 LEU 93 + QD PHE 92 OK 69 73 95 99 2.3-4.5 164/2.2=62, 3289=50, 3318/148=39, 2.1/3296=32...(16) QD1 LEU 65 - QD PHE 392 far 2 83 3 - 4.1-6.8 QD2 LEU 93 - QD PHE 392 far 0 73 0 - 4.5-12.1 Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 2 out of 16 assignments used, quality = 0.66: QG1 VAL 88 + QD PHE 92 OK 49 100 53 94 2.9-4.8 2760=42, 2262/147=31, 1169/4.5=25, 5.8/3192=19...(16) QD1 LEU 93 + QD PHE 92 OK 33 63 55 96 2.0-4.9 2.1/3289=44, ~164=34, 766/4.6=29, ~3290=28...(16) HB3 LEU 96 - QD PHE 92 far 5 95 5 - 3.9-7.5 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 4.4-7.6 QD1 LEU 93 - QD PHE 392 far 0 63 0 - 4.6-12.9 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 5.2-7.8 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 5.4-7.7 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 5.5-7.6 HB3 LEU 96 - QD PHE 392 far 0 95 0 - 6.1-11.8 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 6.7-10.4 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 7.5-12.6 QD1 LEU 118 - QD PHE 392 far 0 71 0 - 7.8-12.6 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.0-10.4 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 8.1-9.5 QD2 LEU 86 - QD PHE 392 far 0 89 0 - 8.2-13.3 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 9.3-12.6 Violated in 4 structures by 0.04 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.30: QG1 VAL 119 + QD PHE 92 OK 30 65 48 95 3.4-5.3 3973/2.2=54, ~3977=39, 3319/148=37, 3972/3.8=36...(11) QG1 VAL 119 - QD PHE 392 far 0 65 0 - 5.6-9.6 QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.6-9.9 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 9.0-12.1 Violated in 15 structures by 0.43 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.75 A increased from 4.22 A): 5 out of 16 assignments used, quality = 0.99: HB2 PRO 112 + QD PHE 92 OK 92 93 100 99 1.6-4.8 3794/2760=48, 2266/147=46, 4264/4215=45, 2.3/108=39...(17) HB3 PRO 58 + QD PHE 92 OK 68 98 70 100 2.3-6.2 170/3.8=62, ~110=50, 2175/2.2=49, ~2170=46...(19) HB2 PRO 112 + QD PHE 392 OK 27 93 33 89 3.9-9.6 2266/4215=70, 4264/2308=33, 3793/4289=24, 4265/2301=14...(6) QB GLN 59 + QD PHE 392 OK 26 68 53 74 1.6-11.1 7.0/4145=30, 3.2/164=13, 2.5/2217=10, 2.5/2221=9...(16) HB3 PRO 58 + QD PHE 392 OK 26 98 35 75 1.5-9.0 4258/6.6=32, 2175/2.2=17, 4257/1656=15, 3.9/164=11...(14) QB GLN 59 - QD PHE 92 far 10 68 15 - 4.5-7.8 QB GLU 114 - QD PHE 92 far 1 57 3 - 5.0-7.8 HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.4-7.8 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 6.2-10.0 QB GLU 114 - QD PHE 392 far 0 57 0 - 6.2-12.6 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 7.9-13.7 QB GLN 105 - QD PHE 92 far 0 97 0 - 8.2-10.9 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 8.5-10.5 HG2 PRO 109 - QD PHE 392 far 0 78 0 - 8.6-15.4 HB2 GLN 101 - QD PHE 392 far 0 65 0 - 8.7-13.8 QB GLN 105 - QD PHE 392 far 0 97 0 - 9.3-17.2 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.71: QD2 LEU 96 + QD PHE 92 OK 71 99 73 100 3.5-6.6 2.1/148=72, 167/2.2=71, 183/3.8=59, ~165=58...(19) QD2 LEU 96 - QD PHE 392 far 2 99 3 - 4.9-8.9 Violated in 8 structures by 0.42 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.4=100 HB2 PHE 92 - QE PHE 392 poor 17 83 20 - 3.5-10.0 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 7.3-11.4 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 8.1-13.3 Violated in 2 structures by 0.00 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 97 + QE PHE 92 far 2 65 3 - 4.8-7.3 HD3 PRO 97 + QE PHE 392 far 0 65 0 - 6.1-10.8 Violated in 20 structures by 2.43 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.46 A increased from 4.20 A): 1 out of 11 assignments used, quality = 0.97: HB2 PRO 58 + QE PHE 92 OK 97 100 98 100 1.0-4.9 168/2.2=76, 2.3/110=66, 2170=64, ~170=55...(27) HG2 GLN 101 - QE PHE 92 poor 19 92 25 82 4.2-7.9 3503/165=49, 3596/3580=38, 3505/167=31, 3269/3290=18 HB2 PRO 58 - QE PHE 392 poor 17 100 23 77 2.4-7.5 4262/1657=27, 4259/3893=25, 1.8/2175=16, 2132/162=11...(13) HG2 GLU 60 - QE PHE 392 far 2 89 3 - 4.8-13.7 QG GLN 105 - QE PHE 92 far 0 97 0 - 5.1-9.4 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 5.7-8.1 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 5.8-13.9 QG GLN 105 - QE PHE 392 far 0 97 0 - 5.8-16.4 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 6.7-9.9 HB2 PRO 98 - QE PHE 392 far 0 97 0 - 8.0-17.6 HG2 GLU 114 - QE PHE 392 far 0 100 0 - 8.2-14.7 Violated in 4 structures by 0.06 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 16 assignments used, quality = 0.57: HG2 PRO 58 + QE PHE 92 OK 41 87 48 100 2.2-6.4 169/2.2=77, 2.3/156=44, 3.8/110=41, ~170=40...(23) HB VAL 119 + QE PHE 92 OK 27 98 28 100 3.0-6.3 2.1/163=82, 3966/2.2=55, 2.1/3977=54, ~174=50...(9) HG2 PRO 58 - QE PHE 392 poor 17 87 20 - 1.6-9.3 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 5.1-7.8 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.2-8.5 HB2 LEU 89 - QE PHE 392 far 0 95 0 - 6.7-14.0 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.8-9.3 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 6.9-9.1 HB VAL 119 - QE PHE 392 far 0 98 0 - 7.3-10.7 HG2 PRO 97 - QE PHE 392 far 0 100 0 - 7.4-12.5 QG GLU 54 - QE PHE 92 far 0 92 0 - 7.6-10.8 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 8.1-11.5 HG3 GLU 114 - QE PHE 392 far 0 98 0 - 8.1-13.8 QG GLU 54 - QE PHE 392 far 0 92 0 - 8.2-13.3 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 8.9-13.6 QB GLN 107 - QE PHE 392 far 0 83 0 - 9.1-14.8 Violated in 15 structures by 0.36 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 14 assignments used, quality = 0.26: QB ALA 61 + QE PHE 92 OK 26 89 35 82 2.2-5.3 171/2.2=30, 1666=22, 1605/110=22, 3.6/187=16...(15) HB2 LEU 93 - QE PHE 92 poor 18 83 25 88 3.0-6.5 3.1/164=36, 2.9/112=17, ~3284=15, ~3289=15...(15) HB3 PRO 112 - QE PHE 92 far 12 100 13 - 3.3-5.8 HB2 LEU 93 - QE PHE 392 poor 11 83 40 32 1.7-13.6 171/2.2=15, 3.1/164=6, 2.9/112=3, 144/2.2=3...(9) HB3 GLU 113 - QE PHE 392 far 7 99 8 - 2.9-13.1 HG LEU 118 - QE PHE 92 far 2 73 3 - 3.7-6.0 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 4.5-6.9 QB ALA 61 - QE PHE 392 far 0 89 0 - 5.0-7.6 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 5.5-8.7 HB3 PRO 112 - QE PHE 392 far 0 100 0 - 6.8-8.9 HG LEU 118 - QE PHE 392 far 0 73 0 - 7.0-12.5 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.2-10.5 HB3 PRO 109 - QE PHE 392 far 0 73 0 - 8.7-13.9 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.9-11.6 Violated in 15 structures by 0.78 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 3 out of 15 assignments used, quality = 0.96: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 0.7-4.3 170/2.2=63, 2.3/110=52, 1.8/156=46, ~168=43...(23) HB2 PRO 112 + QE PHE 92 OK 34 99 40 87 2.7-6.1 2266/2309=33, 4264/4216=32, 2.3/111=23, 152/2.2=20...(12) QB GLN 59 + QE PHE 92 OK 20 83 28 89 3.7-6.7 5.4/110=28, 4137/162=23, 5.4/2170=22, 5.4/2175=19...(16) QB GLN 59 - QE PHE 392 poor 19 83 38 63 1.6-9.9 7.0/4146=15, 2.5/111=10, 4137/162=9, 3.2/133=9...(17) HB3 PRO 58 - QE PHE 392 poor 18 92 28 71 1.1-7.4 4257/1657=24, 4252/3893=23, 2138/162=14, 2175=12...(12) HG2 PRO 109 - QE PHE 92 far 2 90 3 - 4.4-7.2 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 5.2-9.3 QB GLU 114 - QE PHE 92 far 0 73 0 - 5.3-7.2 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 6.1-12.2 QB GLU 114 - QE PHE 392 far 0 73 0 - 6.4-12.3 QB GLN 105 - QE PHE 92 far 0 100 0 - 6.6-9.2 HG2 PRO 109 - QE PHE 392 far 0 90 0 - 7.0-14.5 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 7.1-9.5 QB GLN 105 - QE PHE 392 far 0 100 0 - 7.4-16.4 HG3 PRO 98 - QE PHE 392 far 0 96 0 - 8.4-17.8 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.37: QB ALA 95 + QE PHE 92 OK 37 98 40 94 3.0-6.2 5.7/165=34, 1716/5.6=30, 5.7/167=30, 1721/2.2=24...(18) QB ALA 95 - QE PHE 392 far 10 98 10 - 1.5-8.4 QG ARG 48 - QE PHE 92 far 0 100 0 - 8.8-14.2 QG ARG 48 - QE PHE 392 far 0 100 0 - 9.8-15.9 Violated in 15 structures by 0.68 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 2 out of 6 assignments used, quality = 0.94: QB ALA 116 + QE PHE 92 OK 90 90 100 100 1.2-3.6 176/2.2=53, ~117=45, 4.6/1688=39, 1657=37...(25) QB ALA 116 + QE PHE 392 OK 37 90 48 87 1.6-7.3 1618/4216=42, 4140/3354=40, 176/2.2=16, 1657=16...(17) HG3 GLN 91 - QE PHE 392 far 5 90 5 - 4.0-12.9 QG2 THR 56 - QE PHE 392 far 0 83 0 - 5.6-11.6 QG2 THR 56 - QE PHE 92 far 0 83 0 - 6.2-8.3 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 1.7-3.8 3973=95, 174/2.2=67, 3951/165=47, 2.1/3977=40...(19) QG1 VAL 119 - QE PHE 392 far 0 100 0 - 5.0-8.7 QG2 VAL 88 - QE PHE 92 far 0 90 0 - 6.7-8.6 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 8.1-9.7 Violated in 2 structures by 0.01 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.78 A increased from 3.36 A): 1 out of 6 assignments used, quality = 0.57: QD2 LEU 93 + QE PHE 92 OK 57 60 100 94 1.8-4.3 3318/165=41, 149/2.2=31, 3290=31, ~3284=24...(14) QD2 LEU 93 - QE PHE 392 poor 9 60 40 38 3.2-11.4 3.1/158=12, ~171=9, 3290=6, ~3296=4...(10) QD1 LEU 65 - QE PHE 92 far 7 92 8 - 3.4-6.3 QD1 LEU 65 - QE PHE 392 far 0 92 0 - 4.4-8.1 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.4-11.3 QD1 LEU 87 - QE PHE 392 far 0 60 0 - 9.8-11.9 Violated in 5 structures by 0.06 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + QE PHE 92 OK 97 100 98 100 1.5-3.3 3354=64, 3951/163=59, 182/2.2=55, 2.1/167=51...(28) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 4.5-9.1 Violated in 1 structures by 0.04 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.38 A increased from 3.90 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 1.8-4.6 2309=70, 147/2.2=59, 1678/1688=54, 1618/162=41...(28) QD2 LEU 62 + QE PHE 392 OK 50 100 50 100 3.9-6.2 4215/2.2=91, 4216=88, ~4306=56, 4209/4146=35...(23) Violated in 2 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.61 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + QE PHE 92 OK 90 100 90 100 1.9-5.4 2.1/165=90, 3349=89, 183/2.2=74, 153/2.2=74...(23) QD2 LEU 96 - QE PHE 392 far 10 100 10 - 4.8-7.3 Violated in 3 structures by 0.13 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 4.31 A increased from 3.63 A): 1 out of 11 assignments used, quality = 0.95: HB2 PRO 58 + HZ PHE 92 OK 95 100 95 100 2.1-5.0 2.3/169=82, 1.8/170=78, 2.3/116=69, 2136/117=55...(18) HB2 PRO 58 - HZ PHE 392 far 7 100 8 - 3.8-8.9 QG GLN 105 - HZ PHE 92 far 2 97 3 - 4.7-11.0 HG2 GLN 101 - HZ PHE 392 far 0 92 0 - 5.1-15.9 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 5.1-9.4 QG GLN 105 - HZ PHE 392 far 0 97 0 - 5.1-18.7 HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 5.9-15.7 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 6.8-9.4 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 8.1-12.0 HB2 PRO 98 - HZ PHE 392 far 0 97 0 - 8.4-19.6 HG2 GLU 114 - HZ PHE 392 far 0 100 0 - 9.5-17.0 Violated in 5 structures by 0.06 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 1 out of 14 assignments used, quality = 0.47: HG2 PRO 58 + HZ PHE 92 OK 47 87 55 99 2.8-6.6 2.3/170=54, 2.3/168=53, 3.8/116=38, 157/2.2=36...(14) HG2 PRO 58 - HZ PHE 392 far 13 87 15 - 3.1-10.4 HB VAL 119 - HZ PHE 92 far 10 98 10 - 3.7-6.1 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 6.1-9.0 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 7.0-10.6 QB GLN 107 - HZ PHE 92 far 0 83 0 - 7.3-8.9 HG2 PRO 97 - HZ PHE 392 far 0 100 0 - 7.7-13.8 HB VAL 119 - HZ PHE 392 far 0 98 0 - 8.0-11.5 QG GLU 54 - HZ PHE 392 far 0 92 0 - 8.2-14.1 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 8.6-11.4 HB2 LEU 89 - HZ PHE 392 far 0 95 0 - 8.6-16.7 QG GLU 54 - HZ PHE 92 far 0 92 0 - 8.8-12.3 HG3 GLU 114 - HZ PHE 392 far 0 98 0 - 9.2-15.8 QB GLN 107 - HZ PHE 392 far 0 83 0 - 9.4-16.4 Violated in 19 structures by 1.20 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 4.28 A increased from 3.61 A): 1 out of 15 assignments used, quality = 0.90: HB3 PRO 58 + HZ PHE 92 OK 90 92 98 100 1.8-4.8 2.3/169=81, 1.8/168=76, 2.3/116=68, 2138/176=42...(18) HB3 PRO 58 - HZ PHE 392 poor 18 92 20 - 2.5-8.4 QB GLN 59 - HZ PHE 92 poor 17 83 20 - 4.0-8.1 QB GLN 59 - HZ PHE 392 far 10 83 13 - 1.5-11.1 HB2 PRO 112 - HZ PHE 92 far 10 99 10 - 4.0-8.0 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 5.3-8.4 QB GLU 114 - HZ PHE 92 far 0 73 0 - 5.8-8.3 QB GLN 105 - HZ PHE 92 far 0 100 0 - 6.2-11.2 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 6.6-13.6 QB GLN 105 - HZ PHE 392 far 0 100 0 - 7.1-18.7 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 7.3-10.7 QB GLU 114 - HZ PHE 392 far 0 73 0 - 7.7-14.3 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 7.8-16.5 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 7.9-11.0 HG3 PRO 98 - HZ PHE 392 far 0 96 0 - 8.7-20.0 Violated in 3 structures by 0.06 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 14 assignments used, quality = 0.20: QB ALA 61 + HZ PHE 92 OK 20 89 28 84 3.2-6.7 1605/116=45, 158/2.2=41, 144/3.8=15, ~869=12...(10) HB2 LEU 93 - HZ PHE 92 poor 19 83 23 - 3.2-8.2 HB2 LEU 93 - HZ PHE 392 poor 10 83 38 32 1.7-16.0 158/2.2=17, ~3290=6, ~164=5, 144/3.8=3...(6) HG LEU 118 - HZ PHE 92 far 4 73 5 - 4.6-6.1 HB3 PRO 112 - HZ PHE 92 far 2 100 3 - 4.1-7.9 HB3 GLU 113 - HZ PHE 392 far 2 99 3 - 4.5-14.4 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 6.0-8.4 QB ALA 61 - HZ PHE 392 far 0 89 0 - 6.1-8.9 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 6.4-9.9 HG LEU 122 - HZ PHE 92 far 0 73 0 - 7.6-10.8 HG LEU 118 - HZ PHE 392 far 0 73 0 - 7.6-13.9 HB3 PRO 112 - HZ PHE 392 far 0 100 0 - 8.6-11.1 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 8.9-11.6 HB3 PRO 109 - HZ PHE 392 far 0 73 0 - 9.5-15.8 Violated in 17 structures by 1.01 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.92: QG1 VAL 119 + HZ PHE 92 OK 92 100 93 100 1.7-3.3 3972=83, 163/2.2=64, 2.1/3966=40, 2.1/181=40...(17) QG1 VAL 119 - HZ PHE 392 far 0 100 0 - 5.3-9.6 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 8.7-10.6 QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 9.7-11.8 Violated in 6 structures by 0.21 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.93: QB ALA 116 + HZ PHE 92 OK 90 90 100 99 1.7-3.7 2.1/117=77, 162/2.2=47, 2138/170=38, 4.6/178=34...(18) QB ALA 116 + HZ PHE 392 OK 27 90 45 67 2.0-8.3 4301/4306=49, 162/2.2=20, 4133=9, 1656/3.8=4...(7) HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 5.8-15.4 QG2 THR 56 - HZ PHE 392 far 0 83 0 - 6.5-12.9 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 7.3-9.6 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.7-12.3 Violated in 1 structures by 0.02 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 115 + HZ PHE 92 OK 96 100 98 99 2.1-4.7 1688/2.2=82, 1687/3.8=50, 5.0/117=45, 1679/182=42...(9) HG LEU 62 - HZ PHE 92 far 14 92 15 - 3.6-7.1 QB ALA 115 - HZ PHE 392 far 0 100 0 - 5.4-10.9 HG LEU 62 - HZ PHE 392 far 0 92 0 - 5.6-9.9 Violated in 2 structures by 0.09 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 115 + QE PHE 92 OK 97 100 100 97 1.3-3.3 1688=66, 178/2.2=41, 1687/2.2=39, 1679/165=28...(14) HG LEU 62 + QE PHE 92 OK 28 92 38 81 2.1-5.4 2.1/2309=28, 145/2.2=21, ~147=20, ~2308=20...(15) HG LEU 62 - QE PHE 392 far 0 92 0 - 4.3-8.0 QB ALA 115 - QE PHE 392 far 0 100 0 - 5.1-9.3 QB ALA 55 - QE PHE 392 far 0 71 0 - 9.6-14.8 QB ALA 55 - QE PHE 92 far 0 71 0 - 9.8-12.2 Violated in 1 structures by 0.01 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 4.69 A increased from 3.75 A): 1 out of 4 assignments used, quality = 0.93: QG2 VAL 119 + HZ PHE 92 OK 93 97 95 100 1.9-5.4 2.1/174=96, 2.1/3966=75, 3977/2.2=70, ~163=65...(19) QG2 VAL 119 - HZ PHE 392 far 5 97 5 - 5.0-8.7 HG LEU 65 - HZ PHE 92 far 0 90 0 - 7.5-11.6 HG LEU 65 - HZ PHE 392 far 0 90 0 - 9.0-13.3 Violated in 5 structures by 0.10 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HZ PHE 92 OK 97 100 98 100 1.6-4.1 165/2.2=85, 2.1/183=79, 3951/174=75, 148/3.8=50...(14) QD1 LEU 96 - HZ PHE 392 far 15 100 15 - 4.4-10.4 Violated in 2 structures by 0.10 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.67: QD2 LEU 96 + HZ PHE 92 OK 67 93 73 100 1.7-5.7 2.1/182=67, 3949/174=59, 167/2.2=56, ~165=50...(9) QD2 LEU 96 - HZ PHE 392 far 2 93 3 - 4.4-7.9 Violated in 6 structures by 0.45 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 0 out of 7 assignments used, quality = 0.00: HD2 ARG 70 + HH2 TRP 372 far 9 73 13 - 3.5-20.3 HD2 ARG 44 + HH2 TRP 72 far 8 81 10 - 4.6-6.5 HD3 PRO 75 + HH2 TRP 372 far 5 68 8 - 4.2-18.4 QD ARG 74 + HH2 TRP 372 far 0 98 0 - 7.5-17.1 HD2 ARG 70 + HH2 TRP 72 far 0 73 0 - 7.6-12.2 HD3 PRO 75 + HH2 TRP 72 far 0 68 0 - 7.7-10.8 QD ARG 74 + HH2 TRP 72 far 0 98 0 - 8.1-10.9 Violated in 12 structures by 0.37 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.95 A increased from 4.17 A): 2 out of 7 assignments used, quality = 0.84: HD2 ARG 44 + HZ2 TRP 72 OK 77 83 93 100 3.3-4.8 1.8/186=96, 3.0/199=59, ~253=53, ~1836=46...(11) HD2 ARG 70 + HZ2 TRP 372 OK 32 71 48 94 2.2-22.1 1.8/2602=64, 2601=59, 2593/138=39, 6.1/195=14...(11) HD3 PRO 75 - HZ2 TRP 372 poor 19 71 28 - 2.1-19.7 QD ARG 74 - HZ2 TRP 372 far 0 99 0 - 5.6-18.0 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.7-11.2 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 8.2-10.5 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.06 A increased from 3.82 A): 1 out of 5 assignments used, quality = 0.93: HD3 ARG 44 + HZ2 TRP 72 OK 93 100 98 95 2.0-4.5 1836/2.8=39, 3.0/199=38, 1.8/185=37, 200/2.5=27...(10) HB2 CYS 69 - HZ2 TRP 372 far 12 99 13 - 2.8-14.6 HB2 CYS 69 - HZ2 TRP 72 far 5 99 5 - 3.7-7.5 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 6.1-9.9 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 8.7-17.1 Violated in 2 structures by 0.03 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: HB3 CYS 69 + HZ2 TRP 372 poor 14 68 20 - 2.6-15.5 QB GLU 90 + HZ2 TRP 72 far 2 97 3 - 4.3-8.8 HB3 CYS 69 + HZ2 TRP 72 far 2 68 3 - 4.4-7.9 QB GLU 90 + HZ2 TRP 372 far 0 97 0 - 9.0-17.9 Violated in 16 structures by 0.81 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 76 + HZ2 TRP 372 far 0 99 0 - 6.5-18.6 HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 7.1-8.1 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 7.6-14.6 HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 8.1-13.0 HG2 GLU 41 + HZ2 TRP 72 far 0 71 0 - 8.6-10.9 HB2 GLN 64 + HZ2 TRP 372 far 0 99 0 - 9.6-22.6 Violated in 20 structures by 2.26 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 2 out of 16 assignments used, quality = 0.47: HG LEU 86 + HZ2 TRP 72 OK 30 76 43 93 2.0-7.8 2.1/3081=53, ~3074=25, 2.1/193=23, 203/2.5=23...(15) HG LEU 87 + HZ2 TRP 72 OK 24 68 38 93 2.9-7.1 3.7/121=44, ~3090=33, 203/2.5=27, ~204=26...(14) HB2 LEU 86 - HZ2 TRP 72 far 4 87 5 - 4.1-9.4 QB LEU 84 - HZ2 TRP 372 far 3 65 5 - 4.1-15.0 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 4.7-13.8 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 5.4-9.0 HG LEU 87 - HZ2 TRP 372 far 0 68 0 - 5.5-12.0 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 5.7-9.0 HB3 ARG 74 - HZ2 TRP 372 far 0 92 0 - 5.7-19.5 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 6.0-8.6 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.5-9.2 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 7.9-11.1 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 8.6-11.1 HG LEU 86 - HZ2 TRP 372 far 0 76 0 - 9.1-17.7 HB2 LEU 86 - HZ2 TRP 372 far 0 87 0 - 9.4-19.1 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 9.5-14.2 Violated in 7 structures by 0.14 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 4.40 A increased from 3.91 A): 1 out of 7 assignments used, quality = 0.67: ?HB3 LEU 73 + HZ2 TRP 72 OK 67 84 93 86 3.2-4.4 255/2.8=78, 1781/198=30, 3051/193=4, 853/1935=4 HB3 LEU 86 - HZ2 TRP 72 far 13 100 13 - 3.0-7.8 HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 6.9-17.8 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 8.3-12.9 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 9.0-11.4 HB3 LEU 86 - HZ2 TRP 372 far 0 100 0 - 9.4-18.3 Violated in 0 structures by 0.00 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 4.57 A increased from 3.85 A): 3 out of 6 assignments used, quality = 0.96: ?HB3 LEU 73 + HZ2 TRP 72 OK 78 100 95 82 3.2-4.4 1894/198=40, 215/4.3=29, 204/2.5=20, 1896/1935=18...(8) QD2 LEU 87 + HZ2 TRP 72 OK 69 100 70 99 1.9-6.1 3090/2.5=69, 847/121=64, 2.1/190=39, 3134/198=30...(15) QD2 LEU 87 + HZ2 TRP 372 OK 45 100 48 94 2.9-8.5 4227=58, 4228/5.0=45, 4222/1787=26, 3090/2.5=23...(12) HG LEU 65 - HZ2 TRP 372 far 0 65 0 - 8.9-19.6 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.44 A increased from 4.18 A): 2 out of 10 assignments used, quality = 0.91: ?HB3 LEU 73 + HZ2 TRP 72 OK 82 100 95 86 3.2-4.4 224/5.0=67, 259/2.8=58 QD2 LEU 86 + HZ2 TRP 72 OK 54 99 55 99 1.8-8.1 2.1/3081=68, 2.1/190=47, ~3074=32, 6.3/121=29...(17) QG1 VAL 77 - HZ2 TRP 72 far 2 99 3 - 4.9-10.2 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 5.6-8.6 QG1 VAL 77 - HZ2 TRP 372 far 0 99 0 - 6.3-12.4 QD2 LEU 86 - HZ2 TRP 372 far 0 99 0 - 6.7-13.1 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 6.8-14.8 QG2 VAL 77 - HZ2 TRP 372 far 0 97 0 - 6.9-13.6 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.60 A increased from 4.09 A): 2 out of 4 assignments used, quality = 0.79: ?HB3 LEU 73 + HZ2 TRP 72 OK 63 92 95 72 3.2-4.4 260/2.8=59, 2650/1853=30 QD1 LEU 86 + HZ2 TRP 72 OK 44 71 63 99 1.9-7.3 3081=67, 2.1/190=49, 3068/198=38, ~3074=35...(16) QD1 LEU 86 - HZ2 TRP 372 far 0 71 0 - 7.0-15.4 Violated in 0 structures by 0.00 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 4 out of 8 assignments used, quality = 0.96: HB3 ARG 44 + HZ2 TRP 72 OK 84 100 85 99 3.1-5.8 3.6/186=68, 2.9/199=55, 3.6/185=39, 261/2.8=36...(12) QD1 LEU 73 + HZ2 TRP 72 OK 48 96 50 100 2.0-6.2 3.1/191=69, 2.1/198=65, ~207=53, ~1791=38...(28) QD1 LEU 73 + HZ2 TRP 372 OK 27 96 48 59 2.1-9.8 3110/4227=18, 1926=17, 1930/1787=11, 206/2.5=11...(9) ?HB3 LEU 73 + HZ2 TRP 72 OK 25 41 95 64 3.2-4.4 261/2.8=15, 1777/198=15, 226/5.0=14, 210/5.0=12...(9) HB3 ARG 44 - HZ2 TRP 372 far 0 100 0 - 8.4-18.0 QD2 LEU 62 - HZ2 TRP 372 far 0 99 0 - 9.2-15.1 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 4.74 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.4-4.7 207/2.5=79, 3.1/191=70, 3068/3081=66, 1791/2.8=54...(26) QD2 LEU 73 - HZ2 TRP 372 poor 15 99 25 60 3.6-11.1 3134/4227=26, 2.1/1926=15, 4187/3078=11, ~206=8...(10) Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 5.39 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.95: HG3 ARG 44 + HZ2 TRP 72 OK 95 97 98 100 3.8-5.5 3.0/186=90, 263/2.8=70, 3.0/185=54, ~253=48...(14) Violated in 1 structures by 0.01 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.76 A increased from 4.23 A): 2 out of 6 assignments used, quality = 0.97: HD3 ARG 44 + HH2 TRP 72 OK 87 100 88 99 3.4-5.6 186/2.5=84, 1836/5.0=39, ~199=36, ~185=35...(9) HB2 CYS 69 + HH2 TRP 72 OK 74 99 95 79 3.0-5.7 ~213=45, 2550=40, 1.8/2549=26, 2563/205=10...(6) HB2 CYS 69 - HH2 TRP 372 poor 9 99 35 25 2.9-12.7 2546/3823=6, 2550/2.5=5, 2563/205=3, ~2538=3...(8) HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 6.8-9.8 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 9.5-16.1 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 72 poor 20 100 38 52 2.7-7.1 3204/120=33, 3205=29 HG3 GLN 71 - HH2 TRP 372 far 0 65 0 - 6.3-18.8 QB GLU 90 - HH2 TRP 372 far 0 100 0 - 6.9-15.7 HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 7.4-11.0 Violated in 10 structures by 0.72 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLU 67 + HH2 TRP 372 far 0 93 0 - 5.5-21.2 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 6.4-10.7 HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 6.7-9.8 HG3 GLU 76 + HH2 TRP 72 far 0 90 0 - 8.6-15.5 HG3 GLU 76 + HH2 TRP 372 far 0 90 0 - 8.8-17.5 HB2 GLN 64 + HH2 TRP 372 far 0 92 0 - 8.9-20.5 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 9.2-10.0 HG3 GLU 85 + HH2 TRP 372 far 0 98 0 - 9.4-14.9 HG3 GLU 67 + HH2 TRP 72 far 0 93 0 - 9.7-12.9 HB2 LEU 89 + HH2 TRP 372 far 0 100 0 - 9.9-15.7 Violated in 20 structures by 1.58 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.67 A increased from 4.15 A): 2 out of 15 assignments used, quality = 0.85: HG LEU 87 + HH2 TRP 72 OK 66 68 98 99 1.0-5.2 2.1/3090=73, 3.7/120=68, 2.1/205=40, 190/2.5=38...(15) HG LEU 86 + HH2 TRP 72 OK 56 76 75 99 2.0-6.0 3.0/3074=50, ~3081=48, 190/2.5=47, 3.0/3072=33...(15) QB LEU 84 - HH2 TRP 372 poor 16 65 25 - 3.0-13.2 HB2 LEU 86 - HH2 TRP 72 far 13 87 15 - 4.2-7.8 HG LEU 87 - HH2 TRP 372 far 5 68 8 - 4.6-9.8 QB LEU 84 - HH2 TRP 72 far 5 65 8 - 3.2-7.9 QB ARG 48 - HH2 TRP 72 far 3 100 3 - 5.0-8.9 QE MET 83 - HH2 TRP 72 far 0 98 0 - 6.2-8.9 QE MET 83 - HH2 TRP 372 far 0 98 0 - 6.2-13.0 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 7.5-12.0 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 7.9-10.8 HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 8.1-16.7 HB3 ARG 74 - HH2 TRP 372 far 0 92 0 - 8.2-18.0 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 8.2-12.4 HG LEU 86 - HH2 TRP 372 far 0 76 0 - 8.3-15.4 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 2 out of 6 assignments used, quality = 0.63: QD2 LEU 87 + HH2 TRP 72 OK 52 100 55 95 1.4-5.1 3090=69, 847/120=36, 2.1/205=18, 3134/207=18...(15) QD2 LEU 87 + HH2 TRP 372 OK 22 100 30 74 2.3-6.6 4227/2.5=43, 4228/4.3=25, 3090=23, 2.1/205=7...(9) ?HB3 LEU 73 - HH2 TRP 72 poor 18 100 30 61 2.9-4.9 1894/207=26, 215/2.4=22, 192/2.5=22, 1895/206=8...(6) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.0-11.1 HG LEU 65 - HH2 TRP 372 far 0 65 0 - 7.7-17.3 Violated in 10 structures by 0.14 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 4.40 A increased from 3.91 A): 3 out of 10 assignments used, quality = 0.98: QD1 LEU 87 + HH2 TRP 72 OK 95 100 95 100 1.4-5.0 2.1/3090=70, 4.0/120=57, 3094/4.3=48, 3133/207=44...(21) ?HB3 LEU 73 + HH2 TRP 72 OK 54 95 93 61 2.9-4.9 216/2.4=25, 209/4.3=21, 1932/207=19, 1918/206=7...(7) QD1 LEU 87 + HH2 TRP 372 OK 34 100 40 85 3.4-9.2 ~4227=50, 2.1/3090=24, 3116/3090=23, 3095=14...(11) QD1 LEU 84 - HH2 TRP 72 far 10 100 10 - 3.5-6.7 QD1 LEU 84 - HH2 TRP 372 poor 9 100 28 31 3.2-11.9 3067/1787=12, 2997/206=7, 4312/1926=5, 3109/3090=5...(6) QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 6.2-12.7 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 6.5-8.6 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 8.0-11.9 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.75 A increased from 4.47 A): 4 out of 8 assignments used, quality = 0.94: HB3 ARG 44 + HH2 TRP 72 OK 68 100 73 93 3.2-7.0 ~199=36, 195/2.5=33, 3.6/200=30, 210/4.3=27...(11) QD1 LEU 73 + HH2 TRP 72 OK 67 96 70 100 1.9-6.2 2.1/207=84, ~218=51, ~198=43, ~191=42...(25) QD1 LEU 73 + HH2 TRP 372 OK 29 96 43 71 2.9-9.2 4280/3090=47, 1926/2.5=13, 3115/205=11, 3110/3090=9...(9) ?HB3 LEU 73 + HH2 TRP 72 OK 22 41 93 58 2.9-4.9 1777/207=18, 210/4.3=13, 195/2.5=13, 261/5.0=12...(8) QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 7.6-13.1 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 8.1-10.9 HB3 ARG 44 - HH2 TRP 372 far 0 100 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.33 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 1.7-4.3 218/2.4=63, 198/2.5=53, 211/4.3=37, ~191=34...(27) QD2 LEU 73 - HH2 TRP 372 far 12 99 13 - 3.2-10.2 Violated in 1 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.62 A increased from 4.11 A): 1 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HE3 TRP 72 OK 100 100 100 100 2.3-4.6 2555/123=75, 991/136=69, 1894/211=58, 753/6.3=53...(11) QD2 LEU 68 - HE3 TRP 72 far 7 90 8 - 2.7-7.3 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 7.1-10.8 QD2 LEU 68 - HE3 TRP 372 far 0 90 0 - 7.7-15.1 HG LEU 65 - HE3 TRP 372 far 0 71 0 - 9.7-16.2 Violated in 1 structures by 0.00 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.64 A increased from 4.12 A): 4 out of 10 assignments used, quality = 0.98: ?HB3 LEU 73 + HE3 TRP 72 OK 92 96 100 95 2.3-4.6 2636/122=44, 2634/124=38, 216/2.5=38, 2556/123=32...(12) QD1 LEU 87 + HE3 TRP 72 OK 40 76 55 96 3.2-6.3 3094=43, 3115/1925=30, 216/2.5=29, 2.1/3089=29...(14) HG LEU 73 + HE3 TRP 72 OK 30 60 50 100 3.5-6.9 3.0/208=65, 2.1/211=59, ~218=48, 2.1/1925=46...(16) QD1 LEU 84 + HE3 TRP 72 OK 27 76 45 79 2.6-7.0 3067/211=31, 2997/1925=24, 4321/136=23, 1933/208=20...(9) QD1 LEU 84 - HE3 TRP 372 far 0 76 0 - 5.9-11.2 QD1 LEU 87 - HE3 TRP 372 far 0 76 0 - 6.0-8.8 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 6.9-9.3 HG LEU 73 - HE3 TRP 372 far 0 60 0 - 8.0-12.1 QD1 LEU 65 - HE3 TRP 372 far 0 98 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 3 out of 8 assignments used, quality = 0.91: HB3 ARG 44 + HE3 TRP 72 OK 72 99 95 77 1.9-6.6 1825/125=29, 217/2.5=20, 226/5.1=18, 261/5.3=17...(8) QD1 LEU 73 + HE3 TRP 72 OK 57 99 58 100 2.5-5.8 3.1/208=53, 1925=52, 2.1/211=47, 4280/4228=41...(22) ?HB3 LEU 73 + HE3 TRP 72 OK 24 40 95 63 2.3-4.6 1777/211=13, 283/5.7=12, 755/6.3=10, 217/2.5=10...(11) QD1 LEU 73 - HE3 TRP 372 far 0 99 0 - 6.0-8.6 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 8.6-15.8 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.2-11.8 QD2 LEU 62 - HE3 TRP 372 far 0 100 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 5.33 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.2-5.3 218/2.5=85, 3.1/208=79, 207/4.3=69, 2.1/1925=51...(21) QD2 LEU 73 - HE3 TRP 372 far 0 99 0 - 6.3-9.6 Violated in 1 structures by 0.00 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 5.00 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.99: HB2 TRP 72 + HZ3 TRP 72 OK 99 100 100 99 4.8-5.1 122/2.5=80, ~124=66, 2638/213=54, 6.4=47...(10) HB2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 9.8-14.4 Violated in 2 structures by 0.01 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.84: HA CYS 69 + HZ3 TRP 72 OK 84 90 100 93 1.6-4.1 123/2.5=73, 2638/212=34, 2637/6.4=22, ~200=14...(10) HA CYS 69 - HZ3 TRP 372 far 0 90 0 - 7.5-14.0 Violated in 0 structures by 0.00 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + HZ3 TRP 72 far 0 100 0 - 5.8-6.4 QB PRO 40 + HZ3 TRP 72 far 0 57 0 - 7.0-8.0 HD3 ARG 78 + HZ3 TRP 72 far 0 99 0 - 9.9-15.8 Violated in 20 structures by 1.83 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 4.40 A increased from 3.92 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + HZ3 TRP 72 OK 99 100 100 99 2.0-4.3 3090/2.4=67, ~3094=45, 3089=40, 3134/218=34...(12) ?HB3 LEU 73 + HZ3 TRP 72 OK 76 100 88 87 2.5-5.3 1894/218=53, 192/4.3=29, 1895/1925=25, 204/2.4=20...(8) QD2 LEU 87 + HZ3 TRP 372 OK 24 100 25 95 3.8-6.4 4228/2.5=73, 4227/4.3=53, 4223/1925=23, 3090/2.4=23...(8) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 5.7-9.6 HG LEU 65 - HZ3 TRP 372 far 0 76 0 - 7.6-15.5 Violated in 0 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.30 A increased from 4.04 A): 3 out of 11 assignments used, quality = 0.94: ?HB3 LEU 73 + HZ3 TRP 72 OK 74 96 88 88 2.5-5.3 209/2.5=41, 2636/212=33, 2556/213=26, 2634/6.4=22...(9) QD1 LEU 87 + HZ3 TRP 72 OK 70 76 95 97 1.5-5.0 3094/2.5=50, ~3090=41, 2.1/215=35, ~204=31...(13) HG LEU 73 + HZ3 TRP 72 OK 24 60 40 99 2.3-7.2 2.1/218=67, ~207=44, ~211=34, ~208=33...(21) QD1 LEU 84 - HZ3 TRP 72 poor 17 76 38 58 2.1-6.7 3067/218=33, 2997/1925=17, 209/2.5=9, 2556/213=8...(6) QD1 LEU 87 - HZ3 TRP 372 far 2 76 3 - 4.8-8.2 QD1 LEU 84 - HZ3 TRP 372 far 0 76 0 - 5.1-11.0 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 5.7-7.9 QD1 LEU 65 - HZ3 TRP 372 far 0 98 0 - 6.8-11.6 HG LEU 73 - HZ3 TRP 372 far 0 60 0 - 6.8-11.8 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.95 A increased from 4.40 A): 3 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HZ3 TRP 72 OK 95 100 95 100 2.3-5.7 2.1/218=85, ~207=58, 1925/2.5=47, ~211=47...(26) HB3 ARG 44 + HZ3 TRP 72 OK 73 97 93 81 3.2-7.4 210/2.5=40, 206/2.4=27, 195/4.3=25, 261/5.9=21...(6) ?HB3 LEU 73 + HZ3 TRP 72 OK 25 40 95 65 2.5-5.3 1777/218=18, 210/2.5=16, 206/2.4=11, 195/4.3=11...(10) QD1 LEU 73 - HZ3 TRP 372 far 5 100 5 - 5.0-8.8 QD2 LEU 62 - HZ3 TRP 372 far 0 100 0 - 7.6-12.3 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 7.9-10.2 HB3 ARG 44 - HZ3 TRP 372 far 0 97 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.54 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 1.8-4.8 207/2.4=72, 211/2.5=53, 198/4.3=40, ~208=36...(24) QD2 LEU 73 - HZ3 TRP 372 far 3 100 3 - 5.1-8.8 Violated in 5 structures by 0.04 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 3.7-3.9 3.9=100 HB2 TRP 72 - HD1 TRP 372 far 0 92 0 - 8.5-16.8 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 5 assignments used, quality = 0.98: HB3 TRP 72 + HD1 TRP 72 OK 90 97 100 92 2.6-3.1 3.9=59, 3.0/50=44, 2633/1651=22, 251/2.6=15...(10) QB PRO 40 + HD1 TRP 72 OK 82 89 100 93 1.7-2.0 2.2/221=49, 2.2/51=45, 2.2/222=34, 1567=31...(10) HA ARG 44 - HD1 TRP 72 far 2 83 3 - 3.8-6.8 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 6.6-15.4 HB3 TRP 72 - HD1 TRP 372 far 0 97 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.87 A increased from 3.44 A): 1 out of 5 assignments used, quality = 0.70: HG2 PRO 40 + HD1 TRP 72 OK 70 76 100 92 3.2-3.8 1.8/222=55, 2.2/1567=52, 3.8/51=45, 6.4/52=20 HG3 GLU 76 - HD1 TRP 72 far 5 99 5 - 3.6-12.5 HG3 GLU 76 - HD1 TRP 372 far 5 99 5 - 3.9-18.8 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.4-7.3 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.61 A increased from 4.10 A): 1 out of 5 assignments used, quality = 0.99: HG3 PRO 40 + HD1 TRP 72 OK 99 99 100 100 4.1-4.4 1.8/221=93, 2.2/1567=73, 3.8/51=62, 6.4/52=31 QB GLU 67 - HD1 TRP 372 far 9 89 10 - 3.6-21.6 QB PRO 75 - HD1 TRP 372 far 0 90 0 - 5.5-19.8 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 7.6-10.4 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 43 + HD1 TRP 72 far 2 95 3 - 3.5-4.8 ?HB3 LEU 73 + HD1 TRP 72 far 1 45 3 - 3.4-5.3 HG LEU 45 + HD1 TRP 72 far 0 99 0 - 7.5-10.3 QG ARG 48 + HD1 TRP 72 far 0 100 0 - 7.5-11.9 QB ALA 43 + HD1 TRP 372 far 0 95 0 - 7.5-15.6 HG2 LYS 80 + HD1 TRP 372 far 0 100 0 - 8.7-23.9 QG ARG 46 + HD1 TRP 72 far 0 71 0 - 9.1-11.2 Violated in 20 structures by 0.67 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.21: ?HB3 LEU 73 + HD1 TRP 72 OK 21 100 30 68 3.4-5.3 259/2.6=53, 193/5.0=33 QG1 VAL 77 - HD1 TRP 72 far 2 100 3 - 4.2-8.8 QG2 VAL 77 - HD1 TRP 72 far 2 87 3 - 4.7-7.8 QG1 VAL 77 - HD1 TRP 372 far 0 100 0 - 5.4-11.6 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 5.6-10.8 QG2 VAL 77 - HD1 TRP 372 far 0 87 0 - 7.1-13.3 Violated in 19 structures by 0.78 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HD1 TRP 72 far 9 91 10 - 3.4-5.3 QD1 LEU 86 + HD1 TRP 72 far 0 97 0 - 5.1-10.4 QD1 LEU 86 + HD1 TRP 372 far 0 97 0 - 8.6-14.9 Violated in 19 structures by 0.81 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.92 A increased from 4.14 A): 2 out of 5 assignments used, quality = 0.90: HB3 ARG 44 + HD1 TRP 72 OK 87 97 90 99 2.7-5.6 3.8/647=60, 1825/1651=44, 5.0/648=39, ~263=38...(15) ?HB3 LEU 73 + HD1 TRP 72 OK 26 43 98 62 3.4-5.3 283/5.4=18, 261/2.6=15, 210/5.1=10, 195/5.0=9...(11) QD1 LEU 73 - HD1 TRP 72 poor 15 73 20 - 3.5-6.5 QD1 LEU 73 - HD1 TRP 372 far 0 73 0 - 5.7-10.7 Violated in 0 structures by 0.00 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HD1 TRP 72 far 2 99 3 - 4.7-6.6 QD2 LEU 73 + HD1 TRP 372 far 0 99 0 - 7.8-11.7 Violated in 20 structures by 1.82 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 1.2-4.1 241/2.2=72, 2728/3485=59, 1.8/3423=54, 2.3/3429=53...(19) HD3 PRO 97 - QE TYR 352 far 5 96 5 - 4.0-9.7 QD ARG 103 - QE TYR 52 far 0 100 0 - 5.6-11.3 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 8.5-11.2 QD ARG 124 - QE TYR 52 far 0 65 0 - 8.7-12.7 QD ARG 103 - QE TYR 352 far 0 100 0 - 9.2-15.8 HB2 PHE 50 - QE TYR 352 far 0 97 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QB TYR 52 - QE TYR 352 far 15 100 15 - 3.6-7.9 HB2 ASP 120 - QE TYR 52 poor 14 71 33 61 2.6-7.7 3957/238=40, 6.7/3975=18, 1749/240=11, 1489/2179=9 HB2 ASP 120 - QE TYR 352 far 12 71 18 - 3.0-13.4 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 4.29 A increased from 3.81 A): 1 out of 8 assignments used, quality = 0.92: HB2 PRO 58 + QE TYR 52 OK 92 95 98 100 1.3-4.2 2.3/46=81, 3.0/48=64, 2131/238=55, ~42=49...(15) HB2 PRO 58 - QE TYR 352 far 17 95 18 - 3.9-7.8 HG2 GLU 60 - QE TYR 52 far 3 100 3 - 4.7-9.1 HG2 GLU 60 - QE TYR 352 far 0 100 0 - 4.9-14.2 HB2 PRO 98 - QE TYR 352 far 0 99 0 - 5.2-16.8 QG GLN 105 - QE TYR 352 far 0 99 0 - 6.8-16.5 QG GLN 105 - QE TYR 52 far 0 99 0 - 8.0-11.4 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.81 A increased from 3.21 A): 4 out of 14 assignments used, quality = 0.99: QG GLU 54 + QE TYR 52 OK 91 93 98 100 1.8-3.8 2190=86, 243/2.2=78, 3.4/2183=53, 2.1/232=44...(17) HG2 PRO 97 + QE TYR 52 OK 79 99 80 99 2.8-5.0 2.3/228=58, 3429=43, 2.3/3423=40, ~241=36...(17) HG2 PRO 58 + QE TYR 52 OK 46 89 53 99 3.5-5.7 2.3/48=62, 2.3/230=56, 3.8/46=47, 2.3/232=34...(12) HB VAL 119 + QE TYR 52 OK 21 99 23 93 2.6-5.9 2.1/238=76, ~250=41, 2.1/3975=38, 2726/3485=14 HG2 PRO 58 - QE TYR 352 poor 18 89 30 67 2.1-10.3 4188/4189=23, ~2161=14, 2.3/2160=13, 2.3/48=12...(10) HG2 PRO 97 - QE TYR 352 far 0 99 0 - 5.1-11.0 QG GLU 54 - QE TYR 352 far 0 93 0 - 5.2-10.0 HB VAL 119 - QE TYR 352 far 0 99 0 - 6.9-10.5 QG GLU 125 - QE TYR 52 far 0 68 0 - 7.7-13.3 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 8.1-12.6 QG GLU 125 - QE TYR 352 far 0 68 0 - 9.3-16.7 QB GLN 107 - QE TYR 52 far 0 81 0 - 9.4-11.3 HG3 GLU 114 - QE TYR 352 far 0 99 0 - 9.7-15.9 HG3 GLU 114 - QE TYR 52 far 0 99 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 2 out of 15 assignments used, quality = 0.57: QB GLU 54 + QE TYR 52 OK 38 60 65 97 3.4-4.3 2.1/2190=53, 2.5/2183=52, ~243=36, ~2191=23...(13) HB3 PRO 58 + QE TYR 52 OK 30 63 50 97 1.3-5.6 2.3/46=55, 1.8/230=47, 3.0/48=43, ~42=29...(14) HB3 PRO 97 - QE TYR 52 far 10 96 10 - 3.8-5.7 HG3 GLN 101 - QE TYR 352 far 5 99 5 - 3.4-14.2 HB3 PRO 97 - QE TYR 352 far 2 96 3 - 3.0-11.9 HB3 PRO 58 - QE TYR 352 far 2 63 3 - 3.9-9.0 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 4.3-8.9 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 4.4-12.2 QB GLU 54 - QE TYR 352 far 0 60 0 - 4.6-10.3 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 5.1-6.9 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.0-7.9 QB GLU 99 - QE TYR 352 far 0 100 0 - 6.9-12.6 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 7.6-14.3 HB2 GLU 113 - QE TYR 352 far 0 57 0 - 8.8-17.0 QG PRO 126 - QE TYR 52 far 0 81 0 - 8.8-15.9 Violated in 11 structures by 0.14 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 15 assignments used, quality = 0.00: QB ALA 61 + QE TYR 52 far 5 96 5 - 3.1-5.8 QB ALA 61 + QE TYR 352 far 0 96 0 - 5.0-8.6 HB2 LEU 93 + QE TYR 352 far 0 71 0 - 5.7-14.6 HG LEU 118 + QE TYR 52 far 0 60 0 - 5.8-9.6 HB2 LEU 93 + QE TYR 52 far 0 71 0 - 6.4-10.7 HG LEU 122 + QE TYR 52 far 0 60 0 - 6.6-10.2 HG LEU 118 + QE TYR 352 far 0 60 0 - 7.1-13.1 HB3 ARG 103 + QE TYR 52 far 0 97 0 - 8.1-10.9 HB3 GLU 113 + QE TYR 352 far 0 95 0 - 8.5-17.0 HB3 PRO 112 + QE TYR 52 far 0 100 0 - 8.5-12.0 HB2 ARG 124 + QE TYR 52 far 0 99 0 - 8.5-12.9 HG LEU 122 + QE TYR 352 far 0 60 0 - 9.1-14.9 HB3 PRO 109 + QE TYR 52 far 0 85 0 - 9.3-13.2 HB3 ARG 103 + QE TYR 352 far 0 97 0 - 9.6-16.4 HB3 PRO 112 + QE TYR 352 far 0 100 0 - 9.7-13.7 Violated in 20 structures by 1.34 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 5.02 A increased from 4.23 A): 3 out of 4 assignments used, quality = 0.97: QB ALA 95 + QE TYR 52 OK 83 98 85 100 3.1-5.4 246/2.2=63, 1713/3.9=54, 5.7/240=51, 160/109=46...(17) HG12 ILE 100 + QE TYR 52 OK 66 68 98 100 2.3-5.4 2.1/3485=94, ~3486=56, ~249=42, 3469/240=41...(11) QB ALA 95 + QE TYR 352 OK 47 98 48 100 2.7-8.2 4176=98, 4175/2.2=96, 5.7/4182=46, 2059/3.9=21...(9) HG12 ILE 100 - QE TYR 352 far 2 68 3 - 5.6-10.2 Violated in 0 structures by 0.00 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 55 + QE TYR 352 far 2 100 3 - 3.8-12.7 QB ALA 55 + QE TYR 52 far 2 100 3 - 4.9-7.1 QB ALA 115 + QE TYR 52 far 0 73 0 - 5.3-8.4 QB ALA 115 + QE TYR 352 far 0 73 0 - 7.7-10.6 QB ALA 102 + QE TYR 352 far 0 89 0 - 7.7-14.3 QB ALA 102 + QE TYR 52 far 0 89 0 - 8.3-9.6 Violated in 20 structures by 0.86 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.64 A increased from 4.13 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 56 + QE TYR 52 OK 92 100 93 100 3.1-5.7 1769=92, 248/2.2=75, 827/400=47, 2078/2087=42...(16) QG2 THR 56 - QE TYR 352 far 2 100 3 - 3.2-10.9 HG3 GLN 91 - QE TYR 352 far 0 100 0 - 5.5-14.7 HG3 GLN 91 - QE TYR 52 far 0 100 0 - 8.7-12.1 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 = 0.97: QD1 ILE 100 + QE TYR 52 OK 93 97 100 96 1.5-3.2 3485=61, 3472/240=42, 249/2.2=36, 2728/228=34...(10) QG2 ILE 100 + QE TYR 52 OK 44 98 50 90 3.4-4.7 3465/240=45, 3.0/3485=44, 1614/228=29, ~3486=20...(10) HB3 LEU 96 + QE TYR 52 OK 30 60 55 92 0.8-5.3 3.1/240=48, 3.1/239=34, 249/2.2=26, 4.8/228=25...(10) HB3 LEU 96 - QE TYR 352 far 2 60 3 - 3.0-10.8 QD1 ILE 100 - QE TYR 352 far 0 97 0 - 4.6-6.7 QQG VAL 104 - QE TYR 52 far 0 85 0 - 4.8-6.4 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.4-9.7 QQG VAL 104 - QE TYR 352 far 0 85 0 - 5.5-10.0 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.8-8.5 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 6.7-9.7 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 7.1-8.6 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 7.3-12.7 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 8.2-10.5 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 8.2-13.2 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 8.7-11.8 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 119 + QE TYR 52 OK 97 98 100 99 1.5-3.6 250/2.2=59, 3974=58, 1753/240=44, 2.1/3975=30...(14) QG2 VAL 119 - QE TYR 352 far 2 98 3 - 4.0-7.6 HG LEU 65 - QE TYR 52 far 0 100 0 - 7.6-10.9 Violated in 2 structures by 0.01 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 2.0-4.7 2.1/240=92, 1754/238=65, 251/2.2=61, 165/109=58...(17) QD1 LEU 96 - QE TYR 352 far 7 100 8 - 2.3-8.7 Violated in 3 structures by 0.01 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QE TYR 52 OK 99 100 100 100 1.2-3.4 252/2.2=54, 3346=54, 1753/238=50, 2.1/239=46...(23) QD2 LEU 96 - QE TYR 352 far 10 100 10 - 2.6-6.6 Violated in 1 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 4.16 A increased from 3.70 A): 1 out of 5 assignments used, quality = 0.97: HD3 PRO 97 + QD TYR 52 OK 97 99 98 100 2.8-4.2 228/2.2=68, 3421=61, 1.8/3426=49, 3327/252=47...(18) HD3 PRO 97 - QD TYR 352 far 0 99 0 - 5.1-10.3 QD ARG 103 - QD TYR 52 far 0 100 0 - 7.4-12.1 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.4-9.3 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 7.6-13.4 Violated in 1 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.3 2.1=100 HB2 ASP 120 - QD TYR 352 far 7 71 10 - 2.9-14.2 QB TYR 52 - QD TYR 352 far 0 100 0 - 3.7-8.3 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 4.9-9.2 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 1 out of 12 assignments used, quality = 0.35: QG GLU 54 + QD TYR 52 OK 35 83 45 93 1.8-5.1 2190/2.2=41, 3.4/2184=30, 2191=23, ~2193=22...(16) HG2 PRO 58 - QD TYR 352 poor 17 76 23 - 1.5-11.0 HB VAL 119 - QD TYR 52 far 0 93 0 - 4.4-8.0 HG2 PRO 97 - QD TYR 52 far 0 100 0 - 4.6-5.8 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 4.8-7.2 QG GLU 54 - QD TYR 352 far 0 83 0 - 4.8-11.3 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 6.1-11.8 HB VAL 119 - QD TYR 352 far 0 93 0 - 6.3-11.1 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 8.1-11.7 HB2 GLN 64 - QD TYR 352 far 0 100 0 - 8.3-14.8 QG GLU 125 - QD TYR 52 far 0 83 0 - 8.9-15.1 HG3 GLU 114 - QD TYR 352 far 0 93 0 - 9.4-16.7 Violated in 18 structures by 1.06 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 13 assignments used, quality = 0.40: QB ALA 61 + QD TYR 52 OK 40 96 55 76 1.7-4.8 1665=48, 1605/42=24, 1768/248=19, 1602/2.1=17...(6) QB ALA 61 - QD TYR 352 far 0 96 0 - 3.6-8.4 HB2 LEU 93 - QD TYR 352 far 0 71 0 - 6.2-14.0 HG LEU 118 - QD TYR 352 far 0 60 0 - 7.0-14.1 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 7.0-9.3 HG LEU 118 - QD TYR 52 far 0 60 0 - 7.0-11.2 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 7.3-12.2 HB3 GLU 113 - QD TYR 352 far 0 95 0 - 7.6-17.1 HG LEU 122 - QD TYR 52 far 0 60 0 - 8.3-12.2 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 8.8-13.5 HB3 PRO 109 - QD TYR 52 far 0 85 0 - 9.1-13.5 HG LEU 122 - QD TYR 352 far 0 60 0 - 9.6-16.4 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 9.7-12.0 Violated in 9 structures by 0.29 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 17 assignments used, quality = 0.48: HG3 PRO 97 + QD TYR 52 OK 32 99 33 98 3.3-5.1 2.3/241=51, 2.3/40=33, ~228=30, 3432=30...(17) HB3 PRO 58 + QD TYR 52 OK 24 89 28 97 2.3-6.1 2.3/42=58, ~230=34, ~46=34, 2140/250=32...(14) HB3 PRO 58 - QD TYR 352 far 9 89 10 - 2.1-9.3 QB GLN 59 - QD TYR 352 lone 2 87 45 5 1.2-12.2 2153/2161=4 QB GLN 59 - QD TYR 52 far 0 87 0 - 5.7-8.9 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 6.1-11.4 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 6.2-17.4 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 7.6-11.5 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 7.7-13.9 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 8.5-10.5 QB GLU 114 - QD TYR 352 far 0 78 0 - 8.5-15.2 HG2 PRO 109 - QD TYR 52 far 0 93 0 - 8.9-13.0 QB GLU 114 - QD TYR 52 far 0 78 0 - 9.1-13.4 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 9.3-12.9 HB2 LEU 118 - QD TYR 352 far 0 60 0 - 9.5-15.7 QB GLN 105 - QD TYR 352 far 0 100 0 - 9.6-16.4 QG PRO 126 - QD TYR 52 far 0 73 0 - 9.9-17.5 Violated in 17 structures by 0.40 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 4.01 A increased from 3.77 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 95 + QD TYR 52 OK 97 100 98 99 1.8-3.6 1713/2.1=56, 1727/4.5=44, 5.7/252=28, 4166/3.7=25...(20) QB ALA 95 + QD TYR 352 OK 45 100 45 100 1.4-7.8 4175=97, 4176/2.2=62, 5.7/4183=28, 1713/2.1=21...(8) QG ARG 48 - QD TYR 52 far 0 98 0 - 9.2-12.5 QG ARG 48 - QD TYR 352 far 0 98 0 - 9.5-16.6 QG ARG 66 - QD TYR 52 far 0 87 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 55 + QD TYR 52 far 11 90 13 - 4.8-6.6 QB ALA 55 + QD TYR 352 far 2 90 3 - 2.3-12.8 HB3 LEU 118 + QD TYR 52 far 0 89 0 - 8.1-12.5 QB ALA 102 + QD TYR 52 far 0 100 0 - 8.7-10.4 QB ALA 102 + QD TYR 352 far 0 100 0 - 8.8-14.4 HB3 LEU 118 + QD TYR 352 far 0 89 0 - 9.1-15.8 Violated in 20 structures by 0.92 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.94: QG2 THR 56 + QD TYR 52 OK 94 100 95 100 1.5-5.7 1768/244=77, 236/2.2=67, 2078/2088=50, 818/63=41...(16) QG2 THR 56 - QD TYR 352 lone 3 100 35 9 2.5-10.7 7.4/2161=9 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 5.6-10.9 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 6.1-13.4 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 6.3-13.4 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 7.2-10.9 Violated in 2 structures by 0.06 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.62: QD1 ILE 100 + QD TYR 52 OK 45 87 58 90 3.2-5.0 3485/2.2=47, 2728/241=34, 3472/252=33, 3486=33...(9) HB3 LEU 96 + QD TYR 52 OK 32 78 43 96 1.8-5.1 3.1/252=42, 3.1/251=29, 4.8/241=27, ~240=25...(13) QG2 ILE 100 - QD TYR 52 far 0 100 0 - 4.6-6.5 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 5.0-10.4 QD1 ILE 100 - QD TYR 352 far 0 87 0 - 5.1-7.4 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.5-6.9 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 6.8-9.5 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 7.0-10.3 QQG VAL 104 - QD TYR 352 far 0 68 0 - 7.1-10.2 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 7.2-13.6 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 7.4-11.1 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 7.8-10.2 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 8.6-12.2 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 8.6-11.5 Violated in 5 structures by 0.03 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.38: QG2 VAL 119 + QD TYR 52 OK 38 98 40 97 3.0-5.3 238/2.2=74, 1753/252=44, ~3975=29, 1754/251=28...(9) QG2 VAL 119 - QD TYR 352 far 7 98 8 - 3.7-8.6 HG LEU 65 - QD TYR 52 far 0 100 0 - 7.5-9.7 HG LEU 65 - QD TYR 352 far 0 100 0 - 9.6-12.2 Violated in 14 structures by 0.54 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 5.13 A increased from 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD TYR 52 OK 100 100 100 100 3.7-5.0 2.1/252=94, 239/2.2=87, ~240=74, 1754/250=72...(13) QD1 LEU 96 - QD TYR 352 far 5 100 5 - 4.1-8.5 Violated in 0 structures by 0.00 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 4.18 A increased from 3.35 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QD TYR 52 OK 100 100 100 100 1.6-4.5 240/2.2=83, 1753/250=60, 2.1/251=51, 2060/2.1=49...(17) QD2 LEU 96 - QD TYR 352 far 2 100 3 - 4.0-6.6 Violated in 3 structures by 0.05 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 120 + HE1 HIS 351 far 0 60 0 - 8.6-20.2 HA ASP 120 + HE1 HIS 51 far 0 60 0 - 9.0-13.8 Violated in 20 structures by 5.88 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 12 assignments used, quality = 0.00: HD2 PRO 97 - HE1 HIS 51 poor 14 97 50 30 3.3-7.9 789/7.9=21, 2085/2092=10 HD3 PRO 58 - HE1 HIS 351 far 10 99 10 - 4.7-18.8 HD2 PRO 97 - HE1 HIS 351 far 2 97 3 - 5.2-17.9 HA GLU 54 - HE1 HIS 351 far 2 73 3 - 5.2-17.7 HA GLU 54 - HE1 HIS 51 far 2 73 3 - 5.9-7.8 HD3 PRO 98 - HE1 HIS 51 lone 0 63 48 1 2.4-11.3 HD3 PRO 98 - HE1 HIS 351 far 0 63 0 - 6.7-22.8 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 7.1-13.9 HA LEU 62 - HE1 HIS 351 far 0 68 0 - 7.7-19.9 HA3 GLY 94 - HE1 HIS 351 far 0 85 0 - 9.5-21.4 HA GLU 113 - HE1 HIS 351 far 0 98 0 - 9.6-22.9 HD3 PRO 58 - HE1 HIS 51 far 0 99 0 - 9.6-12.9 Violated in 4 structures by 0.12 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: HB2 PHE 92 + HE1 HIS 351 far 0 99 0 - 9.2-18.9 Violated in 20 structures by 11.83 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.84 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.68: HB3 HIS 51 + HE1 HIS 51 OK 68 81 100 84 4.7-4.8 5.3=75, 784/7.4=26, 8.8/64=13 HB3 HIS 51 - HE1 HIS 351 far 0 81 0 - 7.9-22.3 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 7 assignments used, quality = 0.24: QG GLU 53 + HE1 HIS 51 OK 24 90 30 89 4.1-5.1 2.5/259=42, 2092=37, 3.3/64=37, 2089/4.2=35...(6) QG GLU 53 - HE1 HIS 351 far 2 90 3 - 3.9-19.4 HG2 PRO 98 - HE1 HIS 51 far 2 85 3 - 4.4-13.5 HG3 PRO 58 - HE1 HIS 351 far 0 65 0 - 5.7-17.0 HB3 GLN 64 - HE1 HIS 351 far 0 63 0 - 7.7-23.7 HG2 PRO 98 - HE1 HIS 351 far 0 85 0 - 7.9-24.5 HG3 PRO 58 - HE1 HIS 51 far 0 65 0 - 8.9-14.1 Violated in 20 structures by 0.69 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 5.00 A increased from 4.21 A): 1 out of 8 assignments used, quality = 0.74: HB2 GLU 53 + HE1 HIS 51 OK 74 78 98 97 3.7-4.9 2.5/258=91, 3.0/64=63 HB3 GLU 60 - HE1 HIS 351 far 12 98 13 - 3.3-21.2 QB GLU 54 - HE1 HIS 51 far 6 78 8 - 4.9-7.6 HB2 GLU 53 - HE1 HIS 351 far 2 78 3 - 2.5-22.3 HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 5.7-15.3 QB GLU 54 - HE1 HIS 351 far 0 78 0 - 6.9-17.2 QB ARG 123 - HE1 HIS 51 far 0 78 0 - 8.6-13.5 HB3 PRO 98 - HE1 HIS 351 far 0 99 0 - 9.1-25.4 Violated in 0 structures by 0.00 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 53 + HE1 HIS 351 far 2 99 3 - 3.6-21.2 HB3 GLU 53 + HE1 HIS 51 far 2 99 3 - 4.9-6.3 HB3 ARG 124 + HE1 HIS 51 far 0 90 0 - 9.8-18.8 Violated in 20 structures by 1.14 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.69 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.4=100 HB2 PHE 50 - QE PHE 350 far 2 63 3 - 5.2-12.5 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 5.7-9.5 HB2 PHE 47 - QE PHE 350 far 0 93 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.30 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.84: QB TYR 52 + QE PHE 50 OK 84 87 98 99 2.5-4.9 2.5/2071=71, 2065=51, 2059/4164=48, 1602/266=43...(11) QB TYR 52 - QE PHE 350 far 2 87 3 - 4.4-9.9 Violated in 1 structures by 0.03 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.48 A increased from 4.22 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 HB3 PHE 50 - QE PHE 350 far 0 100 0 - 5.2-13.8 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 4.34 A increased from 3.86 A): 1 out of 11 assignments used, quality = 0.89: HB2 GLN 64 + QE PHE 50 OK 89 99 93 97 1.9-4.6 275/2.2=71, 1.8/265=44, 2330/71=43, ~276=32...(9) HB2 GLN 64 - QE PHE 350 far 0 99 0 - 6.0-14.0 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 6.7-10.2 QG GLU 54 - QE PHE 50 far 0 68 0 - 6.8-10.0 HG2 PRO 58 - QE PHE 350 far 0 60 0 - 6.8-13.4 HB2 LEU 89 - QE PHE 350 far 0 73 0 - 8.8-16.4 HG3 GLU 114 - QE PHE 50 far 0 83 0 - 8.8-15.1 HB VAL 119 - QE PHE 50 far 0 83 0 - 8.8-11.5 QG GLU 54 - QE PHE 350 far 0 68 0 - 9.4-15.0 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 9.4-11.0 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 9.5-13.5 Violated in 3 structures by 0.02 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 2 out of 12 assignments used, quality = 0.55: HB3 GLN 64 + QE PHE 50 OK 40 98 45 91 2.5-5.5 1.8/264=60, ~275=39, 276/2.2=33, 7.0/272=16...(8) QG GLU 53 + QE PHE 50 OK 25 100 33 77 2.7-5.7 2084/2071=39, 2093/797=29, 2090=25, 6.5/262=19...(6) HB2 GLU 60 - QE PHE 350 poor 15 73 40 52 2.0-14.3 3.0/4131=38, 276/2.2=18, 5.7/84=5 HB2 GLU 60 - QE PHE 50 poor 15 73 20 - 3.8-6.9 HB3 GLN 64 - QE PHE 350 far 0 98 0 - 5.4-14.1 QG GLU 53 - QE PHE 350 far 0 100 0 - 5.6-14.5 QB GLU 67 - QE PHE 50 far 0 63 0 - 5.9-9.1 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 6.4-8.6 QG GLU 90 - QE PHE 350 far 0 97 0 - 6.8-16.9 QB GLU 67 - QE PHE 350 far 0 63 0 - 8.7-14.7 QB GLU 85 - QE PHE 350 far 0 65 0 - 8.8-16.3 QG GLU 90 - QE PHE 50 far 0 97 0 - 9.1-12.5 Violated in 11 structures by 0.13 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 9 assignments used, quality = 0.93: QB ALA 61 + QE PHE 50 OK 93 96 100 97 1.5-3.3 2.1/71=57, 1667=56, 277/2.2=45, 1597/272=22...(13) HB3 GLU 113 - QE PHE 350 far 0 95 0 - 4.2-17.4 QB ALA 61 - QE PHE 350 far 0 96 0 - 4.4-8.9 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 5.0-10.5 HB3 GLU 113 - QE PHE 50 far 0 95 0 - 6.1-15.3 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 6.5-13.2 QB ARG 46 - QE PHE 50 far 0 85 0 - 8.1-10.2 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 8.3-9.9 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 8.3-14.7 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 4.11 A increased from 3.87 A): 2 out of 6 assignments used, quality = 0.97: QB ALA 95 + QE PHE 50 OK 95 100 95 100 1.7-4.2 278/2.2=91, 1723=69, 1711/272=46, 1712/271=42...(16) QB ALA 95 + QE PHE 350 OK 42 100 43 99 2.7-7.8 4165/2.2=92, 4164=92, 2059/2065=11, 4166/2071=9 QG ARG 48 - QE PHE 350 far 10 100 10 - 4.0-16.2 QG ARG 66 - QE PHE 50 far 0 71 0 - 5.6-9.1 QG ARG 66 - QE PHE 350 far 0 71 0 - 5.7-14.2 QG ARG 48 - QE PHE 50 far 0 100 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QE PHE 350 far 0 98 0 - 6.7-15.8 QB ALA 55 + QE PHE 50 far 0 98 0 - 7.0-8.7 Violated in 20 structures by 3.56 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QE PHE 50 far 5 100 5 - 4.3-5.9 QD1 LEU 68 + QE PHE 350 far 0 100 0 - 8.3-11.8 Violated in 20 structures by 1.22 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.55: HG LEU 65 + QE PHE 50 OK 55 100 55 100 2.9-6.5 283/2.2=82, 2.1/272=70, 2.1/271=55, ~281=52...(10) QD2 LEU 68 - QE PHE 50 far 0 99 0 - 6.5-8.1 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 6.9-9.2 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 7.0-11.7 HG LEU 65 - QE PHE 350 far 0 100 0 - 7.1-10.5 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 8.1-11.5 QD2 LEU 87 - QE PHE 350 far 0 68 0 - 8.6-13.2 Violated in 15 structures by 0.62 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 4.74 A increased from 3.99 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 1.7-4.8 2.1/270=88, 2.1/272=88, 284/2.2=80, ~281=69...(14) QD1 LEU 65 - QE PHE 350 far 10 100 10 - 4.6-8.5 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 5.4-13.3 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 7.1-12.6 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 7.2-10.6 QD2 LEU 45 - QE PHE 350 far 0 65 0 - 7.9-18.2 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 8.6-11.4 Violated in 4 structures by 0.05 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 65 + QE PHE 50 OK 90 100 90 100 1.7-4.5 281/2.2=87, 2.1/270=73, 2.1/271=58, ~283=51...(19) QD2 LEU 65 - QE PHE 350 far 0 100 0 - 4.8-8.7 Violated in 1 structures by 0.02 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 5 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.5=100 HB2 PHE 47 - QD PHE 50 far 2 99 3 - 3.6-7.8 HB2 PHE 50 - QD PHE 350 far 0 81 0 - 6.9-13.6 QD ARG 46 - QD PHE 50 far 0 68 0 - 8.2-10.5 HB2 PHE 47 - QD PHE 350 far 0 99 0 - 9.8-15.1 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 2.3-2.5 2.5=100 HB3 PHE 50 - QD PHE 350 far 0 89 0 - 6.2-14.8 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.36 A increased from 4.10 A): 1 out of 10 assignments used, quality = 0.91: HB2 GLN 64 + QD PHE 50 OK 91 100 95 96 2.5-4.8 264/2.2=71, 1.8/276=50, ~265=29, 7.0/281=24...(8) HB2 GLN 64 - QD PHE 350 far 7 100 8 - 4.1-14.0 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 6.2-9.5 QG GLU 54 - QD PHE 50 far 0 83 0 - 7.9-10.8 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 8.1-15.0 HG3 GLU 67 - QD PHE 350 far 0 57 0 - 8.3-17.6 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 8.8-11.5 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.5-13.2 QG GLU 54 - QD PHE 350 far 0 83 0 - 9.6-16.1 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 10.0-12.4 Violated in 3 structures by 0.08 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 1 out of 17 assignments used, quality = 0.35: HB3 GLN 64 + QD PHE 50 OK 35 100 38 94 2.8-6.1 1.8/275=63, ~264=41, 265/2.2=31, 2464/279=19...(9) HB2 GLU 60 - QD PHE 350 poor 19 97 38 54 2.5-16.2 ~4131=31, 2253/6.9=17, 265/2.2=12, 2048/6.7=5 QB GLN 59 - QD PHE 350 poor 7 65 33 34 2.4-15.2 ~77=27, ~84=7, 6.5/869=2 HB3 GLN 64 - QD PHE 350 far 5 100 5 - 3.6-15.4 QG GLU 53 - QD PHE 50 far 0 90 0 - 4.7-6.9 QG GLU 53 - QD PHE 350 far 0 90 0 - 5.0-15.3 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 5.3-7.0 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 5.8-8.8 QB GLU 67 - QD PHE 50 far 0 92 0 - 5.9-8.7 QG GLU 90 - QD PHE 350 far 0 100 0 - 6.0-16.1 QB GLU 67 - QD PHE 350 far 0 92 0 - 7.2-15.6 QB GLN 59 - QD PHE 50 far 0 65 0 - 7.6-9.8 QG GLU 90 - QD PHE 50 far 0 100 0 - 8.4-11.7 HB2 LEU 68 - QD PHE 350 far 0 68 0 - 8.8-16.4 QB GLU 85 - QD PHE 350 far 0 93 0 - 9.6-16.4 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.6-12.4 QB GLU 114 - QD PHE 350 far 0 76 0 - 9.8-17.1 Violated in 11 structures by 0.51 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 4.12 A increased from 3.66 A): 1 out of 9 assignments used, quality = 0.96: QB ALA 61 + QD PHE 50 OK 96 96 100 100 2.0-4.3 266/2.2=88, ~71=50, ~2258=46, ~3663=44...(16) QB ALA 61 - QD PHE 350 far 5 96 5 - 3.9-9.8 HB3 GLU 113 - QD PHE 350 far 0 95 0 - 6.2-18.6 QB ARG 46 - QD PHE 50 far 0 85 0 - 6.6-8.3 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 6.7-10.5 HB3 GLU 113 - QD PHE 50 far 0 95 0 - 7.5-15.8 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.6-10.5 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 7.6-13.6 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 9.3-14.9 Violated in 4 structures by 0.04 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.55: QB ALA 95 + QD PHE 50 OK 55 97 60 94 1.7-4.5 1722=36, 1711/281=28, 1723/2.2=28, 1714/2.5=25...(16) QG ARG 48 - QD PHE 350 far 0 100 0 - 4.4-15.0 QB ALA 95 - QD PHE 350 far 0 97 0 - 4.5-8.8 QG ARG 48 - QD PHE 50 far 0 100 0 - 6.4-7.8 QG ARG 46 - QD PHE 50 far 0 71 0 - 6.4-9.5 QB ALA 43 - QD PHE 50 far 0 95 0 - 9.3-10.3 HG LEU 45 - QD PHE 350 far 0 99 0 - 10.0-20.7 Violated in 7 structures by 0.21 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.33: QD1 LEU 68 + QD PHE 50 OK 33 100 45 74 3.1-4.6 2510=38, 2013/2.5=26, 2009/2.5=24, 778/4.5=16...(6) QD1 LEU 68 - QD PHE 350 far 0 100 0 - 6.7-12.1 Violated in 19 structures by 0.78 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + QD PHE 50 OK 97 100 98 100 1.6-3.2 2403=65, 2.1/283=61, 2370/2.5=49, 272/2.2=46...(18) QD2 LEU 65 - QD PHE 350 far 0 100 0 - 4.4-8.6 HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.50: HG LEU 65 + QD PHE 50 OK 50 100 50 99 2.2-5.7 2.1/281=70, 270/2.2=52, 2.1/284=44, ~272=31...(13) QD2 LEU 68 - QD PHE 50 far 0 99 0 - 5.3-6.8 HG LEU 65 - QD PHE 350 far 0 100 0 - 5.9-10.8 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 7.3-10.8 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 7.7-9.8 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 7.8-13.0 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 8.4-12.1 QD2 LEU 68 - QD PHE 350 far 0 99 0 - 8.4-12.6 Violated in 18 structures by 0.56 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 4.46 A increased from 3.56 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.4-4.5 2.1/281=95, 2.1/283=92, 2396=77, 1712/278=71...(19) QD1 LEU 65 - QD PHE 350 far 7 100 8 - 3.8-8.3 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 6.8-13.5 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 7.3-12.0 QD2 LEU 45 - QD PHE 350 far 0 65 0 - 7.4-17.2 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 7.8-10.6 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.2-10.2 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.6-9.5 QD1 LEU 84 - QD PHE 350 far 0 89 0 - 9.9-14.3 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 10.0-12.5 Violated in 1 structures by 0.00 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 1 out of 7 assignments used, quality = 0.56: HA CYS 69 + HZ PHE 47 OK 56 98 58 99 3.4-6.5 2.9/86=69, ~91=48, ~311=47, ~312=36...(11) HD2 ARG 66 - HZ PHE 347 poor 20 87 48 48 1.7-17.3 ~308=16, 2436/2.2=12, ~2432=11, ~2434=10...(7) HB2 PHE 92 - HZ PHE 47 far 2 100 3 - 5.3-8.2 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 6.5-10.7 HB2 PHE 92 - HZ PHE 347 far 0 100 0 - 7.5-14.5 HA CYS 69 - HZ PHE 347 far 0 98 0 - 7.6-14.5 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.4-11.3 Violated in 14 structures by 0.47 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 - 5.8-11.5 HG2 PRO 112 + HZ PHE 347 far 0 100 0 - 7.5-16.3 Violated in 20 structures by 3.83 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.91: QB GLN 91 + HZ PHE 47 OK 83 93 98 91 1.7-3.5 2.5/87=46, 3.3/85=39, 314/2.2=31, 2.5/295=31...(9) HB3 LEU 87 + HZ PHE 47 OK 49 98 58 87 1.7-6.0 4.2/321=27, 1.8/290=25, 5.8/88=21, 3.1/4274=20...(11) HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 4.6-12.0 QB GLN 91 - HZ PHE 347 far 0 93 0 - 4.7-13.6 Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.79 A increased from 4.03 A): 2 out of 5 assignments used, quality = 0.93: HB2 LEU 87 + HZ PHE 47 OK 84 92 93 99 1.5-6.0 4.2/321=49, 5.8/88=41, 3.1/4274=38, 1.8/3103=37...(11) HB VAL 88 + HZ PHE 47 OK 57 85 68 100 3.3-6.1 2.1/294=94, 2.1/293=94, 3.0/88=75, ~316=56...(14) HB VAL 88 - HZ PHE 347 poor 19 85 23 - 4.9-13.1 HB2 LEU 87 - HZ PHE 347 far 0 92 0 - 5.7-12.0 HG3 GLU 60 - HZ PHE 347 far 0 96 0 - 9.5-21.5 Violated in 0 structures by 0.00 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 5.21 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 65 + HZ PHE 47 OK 97 100 98 100 2.1-5.7 2405/2.2=93, 303/3.8=74, ~2397=70, ~317=64...(16) QD2 LEU 65 - HZ PHE 347 far 17 100 18 - 4.8-10.9 HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 6.2-9.4 Violated in 5 structures by 0.08 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 5.04 A increased from 4.03 A): 3 out of 11 assignments used, quality = 0.99: QD1 LEU 65 + HZ PHE 47 OK 96 98 98 100 2.2-5.4 2397/2.2=91, 2.1/291=73, 304/3.8=73, ~2405=64...(15) QD1 LEU 87 + HZ PHE 47 OK 70 76 93 99 2.6-6.0 5.0/321=47, 3.1/290=42, 6.3/88=41, 6.6/294=39...(15) QD1 LEU 65 + HZ PHE 347 OK 26 98 35 76 3.5-10.6 4282/4203=73, 1154/1150=7, 8.8/285=5 QD1 LEU 87 - HZ PHE 347 far 8 76 10 - 4.6-8.6 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 5.6-9.4 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 6.4-8.4 HG LEU 73 - HZ PHE 47 far 0 60 0 - 7.0-10.2 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 7.2-12.4 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 8.1-12.2 HG LEU 73 - HZ PHE 347 far 0 60 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.23: QG1 VAL 88 + HZ PHE 47 OK 23 76 30 100 3.7-6.1 2.1/294=70, 4203=62, 3.2/88=47, ~316=35...(16) QG1 VAL 88 - HZ PHE 347 far 0 76 0 - 4.5-11.6 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.1-12.5 QG1 VAL 77 - HZ PHE 47 far 0 65 0 - 9.5-13.4 Violated in 18 structures by 0.88 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.50: QG2 VAL 88 + HZ PHE 47 OK 50 92 55 99 3.2-5.5 2.1/293=68, 3.2/88=46, 3165/3.8=38, 3164/2.2=30...(14) QG2 VAL 88 - HZ PHE 347 far 9 92 10 - 3.5-10.6 Violated in 16 structures by 0.51 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 5.30 A increased from 4.24 A): 1 out of 8 assignments used, quality = 0.62: HG3 GLN 91 + HZ PHE 47 OK 62 63 100 98 1.4-5.7 3.9/87=72, 2.5/288=61, 5.2/85=56, ~314=42...(6) HB3 LEU 89 - HZ PHE 47 far 9 68 13 - 5.3-9.9 HB3 LEU 62 - HZ PHE 347 far 5 99 5 - 4.2-16.6 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 6.3-11.1 HG3 GLN 91 - HZ PHE 347 far 0 63 0 - 6.3-14.0 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 9.1-13.6 QG2 THR 56 - HZ PHE 347 far 0 73 0 - 9.6-18.6 Violated in 2 structures by 0.04 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 0 out of 13 assignments used, quality = 0.00: HG LEU 87 + HZ PHE 47 poor 20 99 20 - 2.2-6.6 QB ARG 48 + HZ PHE 47 far 0 85 0 - 4.4-6.1 HG LEU 86 + HZ PHE 47 far 0 100 0 - 4.7-9.7 HG LEU 87 + HZ PHE 347 far 0 99 0 - 6.0-10.2 HG LEU 84 + HZ PHE 47 far 0 89 0 - 6.5-10.7 HG3 PRO 112 + HZ PHE 47 far 0 83 0 - 6.6-11.6 HG LEU 84 + HZ PHE 347 far 0 89 0 - 7.7-16.2 HG LEU 86 + HZ PHE 347 far 0 100 0 - 8.0-16.7 HG3 PRO 112 + HZ PHE 347 far 0 83 0 - 8.1-15.9 QE MET 83 + HZ PHE 47 far 0 63 0 - 8.6-11.3 QB ARG 48 + HZ PHE 347 far 0 85 0 - 8.8-17.1 QE MET 83 + HZ PHE 347 far 0 63 0 - 9.8-14.4 HB3 ARG 74 + HZ PHE 47 far 0 100 0 - 9.9-14.8 Violated in 18 structures by 0.52 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.5 2.4=100 HB2 PHE 50 - QD PHE 47 far 6 81 8 - 4.0-6.0 QD ARG 46 - QD PHE 47 far 0 68 0 - 5.6-7.2 HB2 PHE 47 - QD PHE 347 far 0 99 0 - 7.1-14.7 HB2 PHE 50 - QD PHE 347 far 0 81 0 - 8.6-14.9 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.8 2.4=100 HD3 ARG 66 - QD PHE 347 poor 19 97 20 - 2.9-16.6 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 5.1-9.5 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.6-8.7 HB3 PHE 47 - QD PHE 347 far 0 93 0 - 7.9-15.9 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + QD PHE 47 far 0 93 0 - 8.7-10.7 QB TYR 52 + QD PHE 347 far 0 93 0 - 9.6-13.6 Violated in 20 structures by 5.18 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 - 7.8-11.3 HG2 PRO 112 + QD PHE 347 far 0 100 0 - 9.9-15.9 Violated in 20 structures by 5.18 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 11 assignments used, quality = 0.94: HB2 LEU 68 + QD PHE 47 OK 94 99 95 99 1.5-3.9 3.1/306=55, 1.8/2523=49, 2519=47, 3.1/2530=38...(16) HB3 GLN 64 - QD PHE 347 far 6 63 10 - 3.3-16.1 QG GLU 90 - QD PHE 347 far 2 60 3 - 4.0-14.8 QG GLU 90 - QD PHE 47 far 2 60 3 - 4.1-10.6 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 4.6-7.2 HB2 LEU 68 - QD PHE 347 far 0 99 0 - 4.8-15.3 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.5-8.6 QB GLN 71 - QD PHE 347 far 0 63 0 - 6.3-15.2 HG3 MET 83 - QD PHE 47 far 0 85 0 - 8.8-12.9 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.0-11.3 QG GLU 53 - QD PHE 47 far 0 90 0 - 9.2-12.8 Violated in 3 structures by 0.11 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 9 assignments used, quality = 0.95: HB3 LEU 65 + QD PHE 47 OK 95 97 98 100 1.6-4.6 315/2.2=77, 3.1/304=65, 3.0/102=64, 3.1/303=60...(18) HB3 LEU 62 - QD PHE 347 far 0 71 0 - 6.0-14.5 HB3 LEU 65 - QD PHE 347 far 0 97 0 - 6.7-12.6 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.0-10.3 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 7.3-11.4 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.1-10.4 HB3 LEU 86 - QD PHE 347 far 0 100 0 - 8.9-16.0 Violated in 3 structures by 0.03 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 4.21 A increased from 3.54 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.8-4.2 2404=88, 2.1/304=78, 2405/2.2=71, 3.1/302=59...(18) HG2 ARG 44 - QD PHE 47 far 17 100 18 - 3.8-6.5 QD2 LEU 65 - QD PHE 347 far 0 100 0 - 5.9-9.5 HG2 ARG 44 - QD PHE 347 far 0 100 0 - 8.5-17.4 Violated in 7 structures by 0.08 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 1 out of 12 assignments used, quality = 0.45: QD1 LEU 65 + QD PHE 47 OK 45 100 45 100 3.0-5.5 2397/2.2=67, 2.1/303=65, 3.1/302=52, 4.0/102=45...(17) QD1 LEU 87 - QD PHE 47 far 7 89 8 - 3.9-7.2 QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.1-6.5 QD1 LEU 87 - QD PHE 347 far 0 89 0 - 5.5-8.9 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.8-8.5 QD1 LEU 65 - QD PHE 347 far 0 100 0 - 5.8-9.1 QD2 LEU 45 - QD PHE 347 far 0 65 0 - 7.5-17.7 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 7.6-11.7 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 7.8-9.9 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 9.3-13.4 Violated in 18 structures by 0.78 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.70 A increased from 3.76 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 2.4-5.0 2.1/306=93, 2530=92, 3.1/301=79, 2508/2.4=76...(21) HG LEU 65 + QD PHE 47 OK 83 98 85 100 2.5-4.8 2.1/304=89, 2.1/303=85, 3.0/302=73, 317/2.2=70...(15) QD2 LEU 68 - QD PHE 347 far 3 100 3 - 4.6-12.4 HG LEU 65 - QD PHE 347 far 0 98 0 - 6.4-11.5 Violated in 0 structures by 0.00 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.6-3.8 3.1/301=55, 2511=47, 2.1/2530=44, 3.1/2523=40...(18) QD1 LEU 68 - QD PHE 347 far 2 78 3 - 3.8-11.8 Violated in 1 structures by 0.01 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 8 assignments used, quality = 0.00: QG ARG 66 - QD PHE 347 poor 15 93 38 43 2.9-14.0 2432/2.2=8, ~308=8, 4283/2398=8, ~2437=7...(9) QB ALA 63 - QD PHE 347 poor 13 63 20 - 2.5-15.0 QG ARG 66 - QD PHE 47 far 0 93 0 - 4.8-6.9 QB ALA 63 - QD PHE 47 far 0 63 0 - 6.8-8.8 QG ARG 74 - QD PHE 47 far 0 98 0 - 7.0-10.0 QG ARG 74 - QD PHE 347 far 0 98 0 - 9.2-15.2 Violated in 7 structures by 0.48 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.72 A increased from 4.44 A): 2 out of 7 assignments used, quality = 0.88: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HD3 ARG 66 + QE PHE 347 OK 33 89 48 78 1.5-15.9 ~307=57, ~285=14, 2.5/2432=13, 3.2/2437=11...(9) HD3 ARG 66 - QE PHE 47 far 2 89 3 - 4.2-9.4 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 5.5-7.4 HB3 PHE 47 - QE PHE 347 far 0 83 0 - 6.6-14.3 HB3 PHE 92 - QE PHE 347 far 0 100 0 - 6.6-11.7 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.67 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.93: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.4 4.4=100 HB2 PHE 50 - QE PHE 47 poor 13 63 20 - 4.1-7.4 HB2 PHE 47 - QE PHE 347 far 0 93 0 - 5.6-13.1 HB2 PHE 50 - QE PHE 347 far 0 63 0 - 7.3-13.4 Violated in 0 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + QE PHE 47 far 0 65 0 - 8.4-10.3 QB TYR 52 + QE PHE 347 far 0 65 0 - 9.0-13.2 Violated in 20 structures by 4.47 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 4.43 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.93: HB3 CYS 69 + QE PHE 47 OK 93 93 100 99 1.9-4.7 1.8/312=59, 986/91=58, 2542/2.2=48, 2549=46...(13) HB3 CYS 69 - QE PHE 347 far 0 93 0 - 6.1-11.7 HG2 PRO 112 - QE PHE 47 far 0 93 0 - 6.1-9.9 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 7.9-14.5 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 8.1-19.6 Violated in 4 structures by 0.03 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.54 A increased from 4.04 A): 2 out of 7 assignments used, quality = 0.92: HB2 CYS 69 + QE PHE 47 OK 90 100 90 100 3.6-5.6 1.8/311=81, 984/91=57, 2547/2.2=53, ~2542=43...(14) HD3 ARG 44 + QE PHE 47 OK 24 98 35 68 4.5-6.7 ~1837=41, 5.2/1843=22, 1.8/1838=16, 1833=11 HB3 PHE 50 - QE PHE 47 far 9 92 10 - 4.5-6.5 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 5.9-10.6 HB3 PHE 50 - QE PHE 347 far 0 92 0 - 7.8-13.7 HD3 ARG 44 - QE PHE 347 far 0 98 0 - 7.8-15.7 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.2-12.5 Violated in 1 structures by 0.03 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 61 + QE PHE 47 far 0 87 0 - 5.2-8.1 QB ARG 46 + QE PHE 47 far 0 95 0 - 5.7-7.7 QB ALA 61 + QE PHE 347 far 0 87 0 - 6.4-11.6 HB3 PRO 112 + QE PHE 47 far 0 100 0 - 6.5-8.3 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 6.6-11.4 HB2 ARG 74 + QE PHE 47 far 0 97 0 - 7.9-12.4 HB3 PRO 112 + QE PHE 347 far 0 100 0 - 8.0-12.8 QB ARG 46 + QE PHE 347 far 0 95 0 - 8.9-15.6 HB3 GLU 113 + QE PHE 47 far 0 99 0 - 9.2-14.2 HB3 GLU 81 + QE PHE 47 far 0 63 0 - 9.6-14.1 Violated in 20 structures by 1.61 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 4.08 A increased from 3.84 A): 2 out of 7 assignments used, quality = 0.99: QB GLN 91 + QE PHE 47 OK 99 100 100 99 2.0-4.3 3.3/98=48, 288/2.2=45, ~87=37, 4.0/425=32...(13) HB3 LEU 87 + QE PHE 47 OK 56 100 63 90 1.7-5.8 5.8/95=29, ~4274=27, 3103/2.2=26, ~290=24...(11) QB GLN 91 - QE PHE 347 far 17 100 18 - 4.1-11.7 HB3 LEU 87 - QE PHE 347 far 2 100 3 - 3.9-10.6 HB3 MET 83 - QE PHE 47 far 0 78 0 - 7.3-11.4 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 10 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.5-3.4 302/2.2=63, 3.1/2397=56, 3.1/2405=53, 3.0/317=51...(21) HB3 LEU 65 - QE PHE 347 far 2 97 3 - 4.5-11.2 HB3 LEU 62 - QE PHE 347 far 0 71 0 - 4.6-14.2 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 5.1-9.4 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 5.9-9.7 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 6.0-8.7 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 6.9-14.7 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 4.37 A increased from 3.88 A): 1 out of 4 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.0-4.4 3165/2.2=74, 3.2/95=67, 3164=56, ~293=55...(27) QG2 VAL 88 - QE PHE 347 far 10 97 10 - 3.8-9.0 Violated in 1 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.46 A increased from 3.76 A): 1 out of 7 assignments used, quality = 0.76: HG LEU 65 + QE PHE 47 OK 76 78 98 100 1.3-5.0 2.1/2397=82, 2.1/2405=79, 3.0/315=72, ~304=54...(17) QD2 LEU 68 - QE PHE 47 far 5 95 5 - 2.9-6.7 HG LEU 65 - QE PHE 347 far 4 78 5 - 4.5-11.8 QD2 LEU 68 - QE PHE 347 far 2 95 3 - 4.3-12.7 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 6.9-11.6 Violated in 4 structures by 0.07 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 4.09 A increased from 3.85 A): 2 out of 12 assignments used, quality = 0.98: QD1 LEU 65 + QE PHE 47 OK 96 98 98 100 1.7-4.5 2397=98, 304/2.2=72, 2.1/2405=69, 2.1/317=63...(22) QD1 LEU 87 + QE PHE 47 OK 44 76 63 94 2.7-6.0 4274/2.2=27, 6.3/95=25, 6.6/316=22, 3.1/314=21...(17) QD1 LEU 65 - QE PHE 347 far 5 98 5 - 4.1-8.6 QD1 LEU 87 - QE PHE 347 far 2 76 3 - 4.7-7.5 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.7-7.5 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.8-9.5 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.1-8.5 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 6.4-10.8 HG LEU 73 - QE PHE 347 far 0 60 0 - 7.5-11.9 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 4.09 A increased from 3.64 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.3-4.3 2405=91, 2.1/2397=73, 303/2.2=68, 2.1/317=63...(21) HG2 ARG 44 - QE PHE 47 poor 12 100 23 54 4.1-7.1 ~1837=26, 4.0/1843=22, 3.0/312=11, 3.0/1838=10 QD2 LEU 65 - QE PHE 347 far 2 100 3 - 4.3-9.4 HG2 ARG 44 - QE PHE 347 far 0 100 0 - 9.2-17.3 Violated in 3 structures by 0.02 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.94: H HIS 51 + HD2 HIS 51 OK 94 100 98 97 3.3-4.3 782/4.0=60, 784/4.0=56, 142=48, 4.6/152=20...(10) H THR 56 - HD2 HIS 351 far 2 100 3 - 4.9-19.7 H THR 56 - HD2 HIS 51 far 0 100 0 - 6.3-8.1 H ALA 63 - HD2 HIS 351 far 0 99 0 - 7.2-20.3 H HIS 51 - HD2 HIS 351 far 0 100 0 - 8.2-21.3 H ALA 63 - HD2 HIS 51 far 0 99 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 5.09 A increased from 4.52 A): 1 out of 4 assignments used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 2.5-5.1 3.0/88=82, 4.0/294=76, 4.0/293=76, ~95=57...(14) H VAL 88 - HZ PHE 347 far 0 99 0 - 6.4-13.1 H GLU 113 - HZ PHE 47 far 0 73 0 - 9.2-13.0 H GLU 113 - HZ PHE 347 far 0 73 0 - 9.3-18.1 Violated in 0 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 1.7-3.4 4.3=100 H ARG 48 - QD PHE 347 far 0 87 0 - 8.0-17.3 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 HE3 TRP 72 - HH2 TRP 372 far 0 97 0 - 6.3-14.4 HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 6.6-13.1 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 372 far 0 96 0 - 3.8-17.0 HH2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 6.6-13.1 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 4.37 A increased from 3.50 A): 1 out of 8 assignments used, quality = 0.97: HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100 QE PHE 47 - HE3 TRP 72 lone 7 87 53 15 3.4-6.5 2538/123=13, 318/209=3 H GLU 67 - HE3 TRP 372 far 2 100 3 - 5.0-17.6 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 HZ2 TRP 72 - HE3 TRP 372 far 0 78 0 - 5.3-15.0 HH2 TRP 72 - HE3 TRP 372 far 0 97 0 - 6.3-14.4 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.2-8.5 QE PHE 47 - HE3 TRP 372 far 0 87 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 24 from fc12no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 29 from fc12no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 55 from fc12no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 92 from fc12no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 98 from fc12no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 111 from fc12no.peaks (1.28, 4.25, 63.14 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 3 100 3 - 3.8-14.1 HG3 GLN 91 - HA THR 356 far 0 100 0 - 8.9-22.6 Violated in 0 structures by 0.00 A. Peak 120 from fc12no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 131 from fc12no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 133 from fc12no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 87 87 - 100 Peak 134 from fc12no.peaks (2.12, 4.22, 59.32 ppm; 4.10 A): 3 out of 30 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-3.0 3.0=100 QB GLU 67 + HA GLU 67 OK 92 92 100 100 2.1-2.2 2.5=100 QB GLN 59 + HA GLU 60 OK 88 90 100 98 3.5-4.7 2212/3.0=64, 5.1=52, ~2220=29, ~2224=28...(11) QB GLN 71 - HA GLU 67 poor 15 81 25 74 3.6-7.2 3.1/2481=28, 6.3/2596=22, 5.9/196=22, 7.4/2593=17...(7) HB2 PRO 112 - HA GLU 360 far 3 63 5 - 1.9-14.6 HB2 GLU 60 - HA GLU 360 far 2 100 3 - 4.5-11.2 QG GLU 53 - HA GLU 360 far 2 65 3 - 4.2-17.1 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 5.0-7.5 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.5-9.3 QB GLN 59 - HA GLU 360 far 0 90 0 - 5.7-10.8 QB GLU 85 - HA GLU 367 far 0 92 0 - 5.8-16.1 QB GLU 114 - HA GLU 360 far 0 96 0 - 5.9-16.9 QB GLU 85 - HA GLU 67 far 0 92 0 - 6.5-13.4 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 6.6-8.4 QG GLU 90 - HA GLU 367 far 0 82 0 - 7.2-20.3 QG GLU 90 - HA GLU 360 far 0 93 0 - 7.5-21.8 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.7-10.7 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 7.8-11.1 QB GLN 71 - HA GLU 367 far 0 81 0 - 8.1-16.0 QB GLU 67 - HA GLU 367 far 0 92 0 - 8.2-12.2 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 8.3-14.6 QB GLU 114 - HA GLU 60 far 0 96 0 - 8.4-15.5 HG3 PRO 40 - HA GLU 367 far 0 81 0 - 8.6-26.0 HG3 MET 83 - HA GLU 67 far 0 62 0 - 8.9-14.3 HB2 PRO 112 - HA GLU 67 far 0 53 0 - 8.9-13.9 HG3 MET 83 - HA GLU 367 far 0 62 0 - 9.3-20.8 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 9.4-21.8 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.7-19.3 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.8-19.2 QB GLU 67 - HA GLU 360 far 0 100 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 135 from fc12no.peaks (2.41, 4.22, 59.32 ppm; 4.01 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.0-3.4 3.7=100 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 4.9-13.6 HB2 PRO 58 - HA GLU 360 far 0 94 0 - 5.1-13.8 HG2 GLU 81 - HA GLU 67 far 0 86 0 - 5.4-18.0 HG2 GLU 85 - HA GLU 367 far 0 79 0 - 5.7-18.9 HG2 GLU 81 - HA GLU 367 far 0 86 0 - 7.1-19.1 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 7.2-8.8 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 7.7-20.7 HG2 GLU 85 - HA GLU 67 far 0 79 0 - 7.8-15.1 HG2 GLU 76 - HA GLU 367 far 0 73 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 137 from fc12no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 206 from fc12no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 210 from fc12no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 248 from fc12no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 269 from fc12no.peaks (0.88, 2.19, 34.56 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QG1 VAL 77 - HB VAL 377 far 7 89 8 - 3.6-7.1 ?HB3 LEU 73 - HB VAL 77 far 5 100 5 - 4.2-10.0 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 5.4-9.3 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 5.5-11.3 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 281 from fc12no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 296 from fc12no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from fc12no.peaks (1.94, 2.01, 29.28 ppm; 3.87 A): 2 out of 24 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 GLU 413 far 8 63 13 - 2.9-20.7 HB3 GLU 113 - HB3 GLU 360 far 4 75 5 - 3.7-16.5 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.2-14.1 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 6.3-19.2 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 6.4-17.1 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 6.6-23.7 QB ARG 46 - HB2 GLU 381 far 0 92 0 - 7.0-23.6 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.1-18.3 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 7.3-19.9 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 7.4-14.7 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 7.6-17.8 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 7.6-19.4 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 7.8-21.1 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.8-15.1 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.1-9.3 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 8.7-16.9 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.7-11.9 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 8.9-21.3 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 9.0-22.7 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 9.1-18.9 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.7-13.3 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 300 from fc12no.peaks (2.01, 1.94, 29.28 ppm; 3.89 A): 2 out of 27 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QG PRO 75 - HB2 ARG 74 poor 13 50 25 - 3.5-5.8 QB GLU 76 - HB2 ARG 74 far 7 59 13 - 3.3-6.7 QB GLN 82 - HB3 GLU 81 far 7 92 8 - 4.1-6.0 HG LEU 93 - HB3 GLU 413 far 5 37 13 - 3.3-21.5 QB GLU 76 - HB2 ARG 374 far 4 59 8 - 2.5-9.5 QG PRO 75 - HB2 ARG 374 far 3 50 5 - 3.7-13.3 QB GLN 82 - HB3 GLU 381 far 2 92 3 - 4.1-18.7 HB3 GLU 60 - HB3 GLU 413 far 2 44 5 - 3.7-16.5 HB2 PRO 109 - HB3 GLU 413 far 1 30 3 - 4.3-19.8 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.2-14.1 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 5.9-11.3 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 6.4-17.1 HG LEU 68 - HB3 GLU 381 far 0 68 0 - 7.2-23.5 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 7.6-17.8 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.8-9.5 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 7.8-21.1 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 7.8-15.1 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.8-11.5 HB3 PRO 97 - HB3 GLU 413 far 0 32 0 - 8.0-23.8 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 8.5-14.4 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 8.7-14.3 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.7-16.9 HG LEU 68 - HB2 ARG 74 far 0 52 0 - 9.4-15.0 QB GLU 76 - HB3 GLU 381 far 0 76 0 - 9.4-16.8 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 318 from fc12no.peaks (0.74, 3.76, 59.70 ppm; 4.45 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 100 100 100 100 1.1-2.8 3123=100, 2.1/3128=72, 3097/3.0=59, 3.1/3131=54...(21) * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.7-2.8 4.0=100 ?HB3 LEU 73 + HA LEU 84 OK 40 95 80 53 3.4-5.9 1918/1923=17, 1932/2941=12, 2968/6.1=11, 2954/6.3=10...(8) QD1 LEU 87 + HA LEU 384 OK 30 100 35 85 3.7-7.0 4270/1923=47, 2.1/3124=22, ~3114=19, 3117/2.5=19...(9) QD1 LEU 84 - HA LEU 384 far 0 100 0 - 5.2-7.7 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.0-8.4 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 7.9-9.5 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 8.6-11.2 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 320 from fc12no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 359 from fc12no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 383 from fc12no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 401 from fc12no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 408 from fc12no.peaks (1.99, 2.40, 32.61 ppm; 5.50 A): 1 out of 15 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 54 - HB2 PRO 398 far 11 60 18 - 4.7-20.1 HB VAL 104 - HB2 PRO 398 far 4 76 5 - 5.7-22.8 QB ARG 123 - HB2 PRO 398 lone 0 92 33 1 2.6-22.8 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 6.3-24.1 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.0-20.2 HB2 PRO 109 - HB2 PRO 398 far 0 100 0 - 7.4-23.9 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 7.5-11.0 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 8.0-16.9 HB3 PRO 98 - HB2 PRO 398 far 0 100 0 - 8.5-28.4 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.8-12.6 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 9.2-12.9 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 9.6-28.8 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.6-12.2 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 412 from fc12no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 440 from fc12no.peaks (4.13, 1.45, 18.62 ppm; 3.69 A): 3 out of 6 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 + QB ALA 102 OK 47 85 80 69 3.7-4.4 2033/2.9=33, 5.4/3448=23, 2032/5.3=19, 5.5/1796=11...(6) HA PRO 98 + QB ALA 102 OK 34 60 73 78 1.8-4.3 3448=27, 484/2.9=25, 2.3/1796=19, 3438/5.3=16...(11) HA GLU 99 - QB ALA 402 far 0 85 0 - 7.8-20.8 HA PRO 98 - QB ALA 402 far 0 60 0 - 9.4-22.1 HA ARG 74 - QB ALA 342 far 0 67 0 - 9.8-20.5 Violated in 0 structures by 0.00 A. Peak 441 from fc12no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 455 from fc12no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 476 from fc12no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 487 from fc12no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB2 PRO 112 + HB2 PRO 112 OK 97 97 - 100 HB3 PRO 38 + HB3 PRO 38 OK 43 43 - 100 Peak 516 from fc12no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 548 from fc12no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 555 from fc12no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 559 from fc12no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 584 from fc12no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 606 from fc12no.peaks (2.27, 1.09, 24.72 ppm; 3.80 A): 2 out of 14 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 51 98 53 100 1.8-6.6 169/174=51, 2.3/2133=48, ~1758=40, ~2131=37...(17) HG2 PRO 58 - QG1 VAL 419 far 17 98 18 - 2.0-10.5 QB GLN 107 - QG1 VAL 119 far 8 60 13 - 4.2-5.9 HG2 PRO 97 - QG1 VAL 119 far 2 93 3 - 4.2-6.9 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 4.5-7.2 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.5-9.3 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 6.0-11.5 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 6.4-12.8 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 7.3-10.4 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 7.5-15.0 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 7.6-14.5 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.7-11.7 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 9.4-16.5 Violated in 0 structures by 0.00 A. Peak 608 from fc12no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 615 from fc12no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 623 from fc12no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from fc12no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 638 from fc12no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from fc12no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 655 from fc12no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 665 from fc12no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 667 from fc12no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from fc12no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 701 from fc12no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from fc12no.peaks (4.25, 1.28, 22.46 ppm; 3.91 A): 2 out of 8 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 3.1-3.2 3.2=100 HA GLU 53 + QG2 THR 56 OK 75 83 93 98 3.4-4.9 3.3/2078=53, 3.0/2081=50, 3.0/2082=34, ~2120=28...(14) HA ALA 117 - QG2 THR 356 far 5 96 5 - 3.8-13.9 HA GLU 53 - QG2 THR 356 far 4 83 5 - 3.6-14.1 HA THR 56 - QG2 THR 356 far 3 100 3 - 3.8-14.1 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.6-5.4 HA ALA 117 - QG2 THR 56 far 0 96 0 - 6.8-12.3 HA ALA 55 - QG2 THR 356 far 0 68 0 - 7.2-15.1 Violated in 0 structures by 0.00 A. Peak 722 from fc12no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from fc12no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from fc12no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 756 from fc12no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 759 from fc12no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 772 from fc12no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from fc12no.peaks (0.28, 0.28, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 62 + QD2 LEU 62 OK 99 99 - 100 Peak 788 from fc12no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from fc12no.peaks (0.59, 0.59, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 801 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 815 from fc12no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 842 from fc12no.peaks (0.73, 0.73, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 87 + QD1 LEU 87 OK 98 98 - 100 Peak 845 from fc12no.peaks (0.99, 0.99, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 87 + QD2 LEU 87 OK 98 98 - 100 Peak 857 from fc12no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 872 from fc12no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 899 from fc12no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 926 from fc12no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 929 from fc12no.peaks (-0.09, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 96 + QD2 LEU 96 OK 91 91 - 100 Peak 982 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 990 from fc12no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 997 from fc12no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 1040 from fc12no.peaks (1.92, 1.92, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HB3 PRO 112 + HB3 PRO 112 OK 96 96 - 100 Peak 1062 from fc12no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1077 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1169 from fc12no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1196 from fc12no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1221 from fc12no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1233 from fc12no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1243 from fc12no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1246 from fc12no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1255 from fc12no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1257 from fc12no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from fc12no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from fc12no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1268 from fc12no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1317 from fc12no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from fc12no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from fc12no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from fc12no.peaks (2.00, 4.22, 59.32 ppm; 4.21 A): 2 out of 19 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-2.8 3.0=100 QB ARG 70 + HA GLU 67 OK 56 58 100 97 1.8-4.1 3.2/2593=56, 2.5/2596=52, 989/196=42, 3.2/2591=38...(9) HB2 GLU 113 - HA GLU 360 far 5 96 5 - 4.5-16.2 HB2 GLU 81 - HA GLU 67 far 2 88 3 - 3.3-17.3 HB2 GLU 81 - HA GLU 367 far 2 88 3 - 4.8-17.6 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 5.7-15.3 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 6.0-12.2 QG PRO 75 - HA GLU 367 far 0 75 0 - 6.4-13.8 QG PRO 75 - HA GLU 67 far 0 75 0 - 6.7-9.7 QB ARG 70 - HA GLU 367 far 0 58 0 - 7.1-11.8 QB GLN 82 - HA GLU 367 far 0 91 0 - 7.7-19.4 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 8.4-20.7 QB GLU 76 - HA GLU 67 far 0 82 0 - 8.7-12.9 QB GLU 76 - HA GLU 367 far 0 82 0 - 8.8-15.2 QB GLN 82 - HA GLU 67 far 0 91 0 - 8.9-15.4 HG LEU 93 - HA GLU 360 far 0 99 0 - 9.3-21.5 HB2 GLU 113 - HA GLU 67 far 0 85 0 - 9.3-18.3 HG LEU 93 - HA GLU 60 far 0 99 0 - 9.7-16.0 QB GLU 54 - HA GLU 360 far 0 94 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 1324 from fc12no.peaks (2.35, 4.22, 59.32 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.2-4.1 3.7=100 HG2 GLU 67 + HA GLU 67 OK 71 71 100 100 3.6-4.2 4.1=94, 1.8/191=79, 950/3.0=50, ~951=36...(11) HB2 LEU 87 - HA GLU 367 far 3 55 5 - 4.5-17.6 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 4.7-13.4 HB2 LEU 87 - HA GLU 67 far 0 55 0 - 6.8-10.3 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1333 from fc12no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1376 from fc12no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from fc12no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1387 from fc12no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from fc12no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1417 from fc12no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1422 from fc12no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1427 from fc12no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from fc12no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1441 from fc12no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from fc12no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1634 from fc12no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1678 from fc12no.peaks (0.28, 1.41, 18.89 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.47: QD2 LEU 62 + QB ALA 115 OK 47 100 48 100 4.2-5.7 1618/4.6=57, 977/982=45, ~4310=43, 147/1687=40...(18) QD2 LEU 62 - QB ALA 415 far 10 100 10 - 5.0-8.4 Violated in 19 structures by 0.99 A. Peak 1679 from fc12no.peaks (0.52, 1.41, 18.89 ppm; 5.37 A increased from 4.52 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 96 + QB ALA 115 OK 78 81 98 99 1.6-5.5 165/1688=74, 182/178=61, 148/1687=51, 3320=51...(13) QD1 LEU 96 - QB ALA 415 far 10 81 13 - 5.4-11.0 Violated in 2 structures by 0.01 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.57: QD2 LEU 89 + QB ALA 115 OK 57 65 93 94 2.2-5.0 1287/2.9=67, 3744/3742=43, 3200/1687=26, 1279/5.7=26...(9) QD2 LEU 89 - QB ALA 415 far 2 65 3 - 4.5-12.1 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.3-8.1 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 8.0-11.1 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 8.2-9.5 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 9.7-12.1 Violated in 2 structures by 0.11 A. Peak 1681 from fc12no.peaks (0.89, 1.41, 18.89 ppm; 4.36 A): 2 out of 18 assignments used, quality = 0.91: QD2 LEU 118 + QB ALA 115 OK 81 81 100 100 1.8-4.4 3937/2.1=68, ~3942=61, 3917/2.9=51, 3882/4.9=43...(28) QQG VAL 104 + QB ALA 115 OK 54 78 100 69 1.8-3.7 3580/1688=36, 3591/3320=33, 3579/1687=13, 1.9/1684=8...(6) QD1 LEU 122 - QB ALA 115 poor 14 71 20 - 4.6-8.5 QD1 ILE 100 - QB ALA 115 far 9 93 10 - 4.5-8.3 HB3 LEU 96 - QB ALA 115 far 3 68 5 - 4.8-8.1 QD2 LEU 118 - QB ALA 415 far 2 81 3 - 4.1-13.6 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.3-7.1 QQG VAL 104 - QB ALA 415 far 0 78 0 - 5.5-11.5 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 5.9-9.3 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 6.2-12.7 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.2-9.8 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 6.9-9.7 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.9-9.5 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.1-13.4 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 7.6-11.5 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.7-14.2 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 9.0-11.2 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 9.1-15.3 Violated in 0 structures by 0.00 A. Peak 1682 from fc12no.peaks (1.75, 1.41, 18.89 ppm; 5.50 A): 3 out of 13 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.7-2.9 2.3/3686=97, 3887/2.1=97, 2.3/1686=90, 2.3/3671=86...(18) HG LEU 89 + QB ALA 115 OK 53 89 60 100 4.2-7.8 2.1/1680=100, ~1287=69 HB2 LEU 62 + QB ALA 115 OK 42 100 43 98 4.8-8.0 3.1/1678=85, ~4310=50, ~1288=42, 2295/982=32...(8) HB2 LEU 62 - QB ALA 415 far 2 100 3 - 5.6-11.5 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 6.5-8.6 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 6.7-17.0 HG LEU 89 - QB ALA 415 far 0 89 0 - 6.9-16.2 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 7.1-12.0 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 8.9-22.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.9-12.6 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.1-12.4 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 9.5-19.4 QB LEU 84 - QB ALA 115 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1683 from fc12no.peaks (1.91, 1.41, 18.89 ppm; 4.86 A): 4 out of 15 assignments used, quality = 1.00: HB3 PRO 112 + QB ALA 115 OK 84 100 85 99 3.9-5.7 2.3/3742=68, ~3804=48, 3751/1678=44, 3795/1680=41...(12) HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.7-3.2 2.3/1682=94, 1283/2.9=86, 3686=73, 2.3/1685=70...(16) HG LEU 118 + QB ALA 115 OK 73 73 100 100 2.7-4.1 ~3942=72, 3888/2.1=66, ~3937=66, 2.1/1681=58...(14) HB2 LEU 93 + QB ALA 115 OK 64 83 85 91 3.5-5.7 6.9/1687=31, 3.1/3253=27, 158/1688=27, 3.0/1684=26...(9) QB ALA 61 - QB ALA 115 far 16 89 18 - 4.6-7.6 HB2 LEU 93 - QB ALA 415 poor 14 83 38 45 3.1-16.2 171/178=20, 158/180=13, ~3299=9, 3258/3320=2...(8) HB3 GLU 113 - QB ALA 415 lone 5 99 48 10 1.5-13.8 3.0/3840=7, 3827/1270=1, 1.8/1684=1 HG LEU 118 - QB ALA 415 far 4 73 5 - 4.9-14.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.2-9.7 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.3-7.3 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 6.5-16.4 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 6.6-11.7 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.5-9.8 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.9-10.5 HG LEU 122 - QB ALA 415 far 0 73 0 - 8.7-15.3 Violated in 0 structures by 0.00 A. Peak 1684 from fc12no.peaks (1.99, 1.41, 18.89 ppm; 4.86 A): 3 out of 15 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 1.9-3.8 1.8/3686=95, 2.3/1682=94, 3704/2.9=79, 2.3/1685=70...(17) HG LEU 93 + QB ALA 115 OK 88 100 98 90 2.1-5.4 3284/1687=34, 3265/3320=34, 2.1/3253=30, 2.1/3252=28...(8) HB VAL 104 + QB ALA 115 OK 29 60 85 56 2.8-6.0 1.9/1681=42, 3589/3320=24 HB3 GLU 60 - QB ALA 415 far 5 97 5 - 4.8-15.7 HG LEU 93 - QB ALA 415 lone 4 100 25 15 3.0-17.2 ~3299=12, 3.0/1683=3 HB2 GLU 113 - QB ALA 415 lone 3 78 38 10 2.6-14.2 3.0/3840=7, 1.8/1683=1, 4.0/1270=1 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.9-6.9 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.4-16.7 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 6.8-18.4 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.2-10.3 HB VAL 104 - QB ALA 415 far 0 60 0 - 7.2-16.2 QB ARG 123 - QB ALA 415 far 0 81 0 - 9.1-14.8 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.2-11.5 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.3-12.9 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1685 from fc12no.peaks (2.12, 1.41, 18.89 ppm; 4.49 A): 3 out of 22 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 100 100 100 100 3.6-4.4 1282/2.9=80, 5.0=70, 3857/1263=47, 3860/982=46...(18) HG2 PRO 109 + QB ALA 115 OK 97 97 100 100 1.7-3.6 1.8/1682=95, 2.3/3686=80, 2.3/1686=67, 2.3/3671=61...(17) HB2 PRO 112 + QB ALA 115 OK 31 85 38 98 4.2-6.0 2.3/3742=63, 4210/1678=56, ~3804=41, 3793/1680=31...(13) HB2 LEU 118 - QB ALA 115 far 15 100 15 - 4.2-6.3 QB GLN 59 - QB ALA 415 far 7 99 8 - 4.2-11.2 QG GLU 90 - QB ALA 415 far 6 76 8 - 4.5-16.9 QB GLN 59 - QB ALA 115 far 5 99 5 - 4.8-9.2 HB2 GLU 60 - QB ALA 415 far 2 98 3 - 4.6-14.7 QB GLU 114 - QB ALA 415 lone 1 100 23 5 4.1-14.3 6.7/3840=3 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 5.4-11.3 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 5.5-14.1 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.6-7.8 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 5.9-17.1 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.3-9.3 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.4-17.9 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.6-16.7 QB GLU 85 - QB ALA 115 far 0 99 0 - 7.1-9.7 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 7.7-18.3 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.8-12.3 QB GLU 85 - QB ALA 415 far 0 99 0 - 8.8-15.9 HB3 GLN 64 - QB ALA 115 far 0 73 0 - 9.5-13.8 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1690 from fc12no.peaks (7.96, 1.41, 18.89 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.2 2.9=100 H ALA 115 - QB ALA 415 far 2 99 3 - 4.4-14.0 H GLY 121 - QB ALA 415 far 0 97 0 - 5.0-14.9 H VAL 104 - QB ALA 115 far 0 97 0 - 5.3-8.1 H GLY 121 - QB ALA 115 far 0 97 0 - 6.4-8.8 H VAL 104 - QB ALA 415 far 0 97 0 - 8.8-17.0 Violated in 0 structures by 0.00 A. Peak 1691 from fc12no.peaks (8.50, 1.41, 18.89 ppm; 4.51 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.3-2.8 3.6=100 H ALA 116 - QB ALA 415 poor 20 100 20 - 3.1-12.1 H GLN 59 - QB ALA 415 far 2 95 3 - 4.7-11.7 H GLN 59 - QB ALA 115 far 0 95 0 - 6.0-8.7 H LEU 89 - QB ALA 115 far 0 100 0 - 6.4-8.3 H GLN 101 - QB ALA 115 far 0 99 0 - 6.6-10.0 H GLN 101 - QB ALA 415 far 0 99 0 - 7.9-15.1 H LEU 89 - QB ALA 415 far 0 100 0 - 8.5-14.3 Violated in 0 structures by 0.00 A. Peak 1762 from fc12no.peaks (-0.63, -0.63, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD2 LEU 73 + QD2 LEU 73 OK 93 93 - 100 Peak 1794 from fc12no.peaks (7.37, 1.45, 18.62 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.2-3.1 3.7=100 H ILE 100 - QB ALA 102 far 7 100 8 - 4.5-5.3 H ILE 100 - QB ALA 402 far 0 100 0 - 6.8-18.7 H TRP 72 - QB ALA 42 far 0 47 0 - 7.1-8.8 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.9-10.6 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.8-10.7 H ARG 103 - QB ALA 402 far 0 97 0 - 9.2-21.3 Violated in 0 structures by 0.00 A. Peak 1795 from fc12no.peaks (8.09, 1.45, 18.62 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 8 47 18 - 4.4-5.2 H GLY 106 - QB ALA 102 far 0 76 0 - 4.7-6.0 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 5.10 A increased from 4.80 A): 2 out of 11 assignments used, quality = 0.92: HB2 PRO 98 + QB ALA 102 OK 72 81 95 94 3.0-5.2 2.3/3448=80, ~3437=49, ~484=25, 5.5/440=14 QG GLN 105 + QB ALA 102 OK 70 78 90 100 3.1-5.8 1588/2.1=86, ~1587=73, ~496=57, 2.3/1223=56...(10) HG2 GLN 101 - QB ALA 102 far 5 100 5 - 3.7-6.2 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 8.2-22.5 HB2 PRO 98 - QB ALA 402 far 0 81 0 - 8.3-23.2 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 8.3-15.7 HG2 GLU 114 - QB ALA 402 far 0 96 0 - 8.4-21.4 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.5-16.3 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.1-12.6 QG GLN 105 - QB ALA 402 far 0 78 0 - 9.3-22.4 HG2 GLU 76 - QB ALA 342 far 0 63 0 - 9.8-19.1 Violated in 0 structures by 0.00 A. Peak 1930 from fc12no.peaks (-0.65, 0.27, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 95 95 100 100 1.9-2.1 2.1=100 QD2 LEU 73 + QD1 LEU 373 OK 89 95 95 99 2.6-4.9 4186/3115=62, 3067/4312=59, 3133/4270=55, 3134/4223=36...(23) Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.53 A): 1 out of 11 assignments used, quality = 0.95: QB ALA 63 + HA GLU 60 OK 95 97 100 98 1.7-4.0 900/389=72, 2234/3.0=71, 863/3.0=52, 911/2247=27...(6) QG ARG 74 - HA GLU 67 far 4 55 8 - 4.4-8.8 ?HB3 LEU 73 - HA GLU 367 far 2 45 5 - 4.4-18.9 QB ALA 63 - HA GLU 360 far 0 97 0 - 6.3-10.1 QB ALA 63 - HA GLU 67 far 0 87 0 - 6.5-8.5 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 7.0-18.8 QB ALA 63 - HA GLU 367 far 0 87 0 - 7.5-14.0 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 9.4-13.1 QG ARG 74 - HA GLU 367 far 0 55 0 - 9.8-15.9 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-2.9 3.0=100 H CYS 69 + HA GLU 67 OK 66 84 83 95 3.5-5.1 959/3.6=56, 198/196=33, 199/3.0=24, 987/6.5=22...(15) H GLU 60 - HA GLU 360 far 0 100 0 - 4.8-11.0 H CYS 69 - HA GLU 367 far 0 84 0 - 6.0-15.8 H CYS 69 - HA GLU 360 far 0 94 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 3015 from fc12no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.95: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.5-5.4 3020/2.5=83, 3045/5.3=50, 364/3011=46, 362/3009=43...(14) H VAL 88 + QB LEU 384 OK 29 93 35 90 5.0-10.0 6.9/3008=42, 7.8/2999=34, 5.0/3114=24, 364/3011=22...(11) Violated in 1 structures by 0.01 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 4.17 A increased from 3.71 A): 1 out of 5 assignments used, quality = 0.91: HZ PHE 47 + HA VAL 88 OK 91 96 95 100 1.8-4.1 88=89, 2.2/3154=73, 4203/3.2=64, 294/3.2=63...(15) HZ PHE 47 - HA VAL 388 far 0 96 0 - 6.0-12.6 H LEU 86 - HA VAL 88 far 0 100 0 - 6.1-7.3 H LEU 86 - HA VAL 388 far 0 100 0 - 8.0-13.8 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3154 from fc12no.peaks (7.37, 3.72, 67.96 ppm; 4.06 A): 1 out of 9 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 1.4-3.6 95=96, 2.2/3153=68, 316/3.2=52, 2405/3140=35...(20) HH2 TRP 72 - HA VAL 88 far 2 63 3 - 4.7-7.2 H GLU 67 - HA VAL 388 far 0 87 0 - 4.9-14.8 H GLU 67 - HA VAL 88 far 0 87 0 - 5.1-7.7 QE PHE 47 - HA VAL 388 far 0 100 0 - 5.9-10.6 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 6.2-13.6 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 7.0-15.8 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 7.0-9.6 H TRP 72 - HA VAL 88 far 0 73 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 3.96 A): 2 out of 24 assignments used, quality = 0.98: QD2 LEU 118 + HG3 GLU 114 OK 97 98 100 99 1.5-3.1 3879/1.8=78, 3880/2.5=59, 3882/502=44, 3917/3865=37...(11) QD1 LEU 118 + HG3 GLU 114 OK 49 68 80 89 2.7-5.4 ~3879=50, ~3880=37, 3924/3862=23, 3942/3890=18...(9) QG2 ILE 100 - QG GLU 54 poor 19 98 75 26 2.2-6.0 237/2190=13, 1614/3380=10, 1612/2.1=3, 3412/2188=2 QD1 ILE 100 - QG GLU 54 poor 18 66 40 69 3.4-6.6 249/243=33, 3485/2190=32, 2729/4028=21, 2728/3380=8...(7) QD1 LEU 93 - HG3 GLU 414 far 8 60 13 - 3.1-19.5 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 4.9-8.7 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 5.6-10.0 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 5.6-8.2 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.9-14.6 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.4-10.7 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 6.6-10.2 QD1 ILE 100 - HG3 GLU 414 far 0 68 0 - 6.6-13.6 HB3 LEU 96 - HG3 GLU 414 far 0 93 0 - 7.1-19.3 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 7.1-18.6 QG2 ILE 100 - HG3 GLU 414 far 0 99 0 - 7.6-15.5 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 7.6-12.7 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 8.1-18.9 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 8.2-17.4 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 8.5-12.5 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 9.1-15.3 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.3-12.6 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 9.3-16.1 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 9.5-20.0 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 4110 from fc12no.peaks (-0.09, 6.84, 91.10 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 4111 from fc12no.peaks (0.94, 6.84, 91.10 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 4118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.75 A): 2 out of 20 assignments used, quality = 0.57: HB2 LEU 118 + HA ALA 115 OK 38 87 45 97 2.8-5.6 3.1/3942=56, 3.1/3937=42, 3.0/3888=39, 1303/586=22...(15) QB GLN 59 + HA ALA 116 OK 30 65 48 98 3.5-7.5 4137/2.1=61, 1292/3.6=43, 5.4/2136=26, ~1622=25...(18) QB GLU 114 - HA ALA 115 poor 16 72 23 - 3.8-4.7 QB GLN 59 - HA ALA 416 far 5 65 8 - 2.6-10.4 HB2 GLU 60 - HA ALA 416 far 2 96 3 - 3.8-13.3 QB GLN 59 - HA ALA 115 far 0 62 0 - 5.4-11.6 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 5.5-7.7 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 5.8-17.7 QB GLU 114 - HA ALA 415 far 0 72 0 - 6.1-18.6 QB GLN 59 - HA ALA 415 far 0 62 0 - 6.2-13.7 QG GLU 90 - HA ALA 416 far 0 100 0 - 6.6-19.0 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.8-7.5 QG GLU 90 - HA ALA 415 far 0 98 0 - 7.4-21.7 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 7.8-10.7 QB GLU 114 - HA ALA 416 far 0 75 0 - 8.1-14.7 QG GLU 53 - HA ALA 116 far 0 90 0 - 8.8-12.4 HB2 LEU 118 - HA ALA 415 far 0 87 0 - 9.1-20.8 QG GLU 53 - HA ALA 416 far 0 90 0 - 9.5-15.8 QG GLU 90 - HA ALA 115 far 0 98 0 - 9.6-13.1 HB2 LEU 118 - HA ALA 416 far 0 90 0 - 9.7-16.0 Violated in 12 structures by 0.23 A. Peak 4119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.78 A): 0 out of 10 assignments used, quality = 0.00: HG2 GLN 101 + HA ALA 416 far 10 67 15 - 3.5-16.9 HG2 GLN 101 + HA ALA 415 far 2 65 3 - 4.2-18.8 HG2 GLN 101 + HA ALA 116 far 0 67 0 - 5.7-9.4 HG3 GLU 60 + HA ALA 416 far 0 99 0 - 5.8-14.9 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 6.0-10.0 QG GLU 99 + HA ALA 415 far 0 94 0 - 6.5-16.0 QG GLU 99 + HA ALA 416 far 0 97 0 - 7.1-14.3 HG3 GLU 60 + HA ALA 415 far 0 97 0 - 7.2-19.4 HG3 GLU 60 + HA ALA 116 far 0 99 0 - 8.2-11.7 QG GLU 99 + HA ALA 116 far 0 97 0 - 8.8-11.3 Violated in 20 structures by 2.86 A. Peak 4120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 13 assignments used, quality = 0.99: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.7-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.1-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 62 100 63 99 3.0-6.6 840/2.1=50, 3.9/2136=46, ~4137=39, 3.2/4118=28...(22) H GLN 59 - HA ALA 416 far 7 100 8 - 3.3-10.1 H ALA 116 - HA ALA 415 far 0 83 0 - 5.9-15.8 H GLN 101 - HA ALA 416 far 0 98 0 - 6.0-16.0 H ALA 116 - HA ALA 416 far 0 86 0 - 6.3-11.1 H GLN 59 - HA ALA 415 far 0 98 0 - 7.1-14.2 H GLN 59 - HA ALA 115 far 0 98 0 - 7.2-11.2 H GLN 101 - HA ALA 116 far 0 98 0 - 7.2-10.8 H GLN 101 - HA ALA 415 far 0 95 0 - 7.2-18.0 H GLN 101 - HA ALA 115 far 0 95 0 - 8.1-12.2 H LEU 89 - HA ALA 416 far 0 82 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 4121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.31 A): 3 out of 8 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 96 97 100 99 2.8-4.3 3921/3942=61, 586=56, 3916/3937=49, 3912/3888=40...(13) H LEU 118 + HA ALA 116 OK 76 99 78 99 3.3-5.5 574/3.6=75, 1694/4.9=50, 4239/3959=38, 586=36...(12) H GLU 114 + HA ALA 115 OK 38 94 40 99 4.4-5.1 534/3.0=85, 1689/2.1=41, 1277/5.6=41, 6.3=32...(12) H GLU 114 - HA ALA 116 far 0 97 0 - 5.4-6.9 H LEU 118 - HA ALA 415 far 0 97 0 - 6.0-18.3 H GLU 114 - HA ALA 415 far 0 94 0 - 6.7-18.3 H LEU 118 - HA ALA 416 far 0 99 0 - 7.3-13.4 H GLU 114 - HA ALA 416 far 0 97 0 - 7.6-14.1 Violated in 0 structures by 0.00 A. Peak 4122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 1 out of 5 assignments used, quality = 0.43: HG LEU 73 + QE MET 83 OK 43 95 53 86 1.6-4.2 3.0/4123=31, 2.1/1635=28, 1912=28, 2.1/2937=23...(12) ?HB3 LEU 73 - QE MET 83 far 7 97 8 - 2.8-5.5 HG LEU 73 - QE MET 383 far 0 95 0 - 5.4-9.5 QD1 LEU 65 - QE MET 83 far 0 71 0 - 9.5-11.2 Violated in 12 structures by 0.46 A. Peak 4123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.57 A): 0 out of 4 assignments used, quality = 0.00: HG3 LYS 80 - QE MET 383 far 10 100 10 - 3.4-14.9 HG3 LYS 80 - QE MET 83 far 5 100 5 - 3.5-6.7 Violated in 15 structures by 0.54 A. Peak 4124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.49 A): 2 out of 6 assignments used, quality = 0.98: HB2 MET 83 + QE MET 83 OK 97 98 100 99 1.6-2.6 2977=85, 3004/1636=55, 3.0/1640=42, 3.8/1648=37...(13) HB VAL 77 + QE MET 83 OK 33 83 45 89 1.9-5.5 2.1/1730=36, 2776/1645=34, 2775=31, 4.0/1018=26...(13) HB VAL 77 - QE MET 383 far 0 83 0 - 5.5-10.9 HG3 GLU 81 - QE MET 83 far 0 98 0 - 5.5-8.1 HG3 GLU 81 - QE MET 383 far 0 98 0 - 6.0-14.1 HB2 MET 83 - QE MET 383 far 0 98 0 - 6.9-10.4 Violated in 0 structures by 0.00 A. Peak 4125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.2-3.4 3.3=100 HB2 CYS 69 - QE MET 83 far 0 90 0 - 5.1-8.7 HG2 MET 83 - QE MET 383 far 0 78 0 - 5.6-12.4 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.8-10.5 HD3 ARG 44 - QE MET 383 far 0 98 0 - 8.0-16.3 HB2 CYS 69 - QE MET 383 far 0 90 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 4126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.72 A): 0 out of 5 assignments used, quality = 0.00: HE3 LYS 80 + QE MET 83 far 5 63 8 - 4.0-7.3 HE3 LYS 80 + QE MET 383 far 3 63 5 - 3.4-14.0 HD3 ARG 66 + QE MET 383 far 0 68 0 - 7.5-16.6 HD3 ARG 66 + QE MET 83 far 0 68 0 - 8.0-12.9 HB3 PHE 47 + QE MET 83 far 0 76 0 - 8.6-12.4 Violated in 19 structures by 1.16 A. Peak 4127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.85 A increased from 3.08 A): 1 out of 6 assignments used, quality = 0.90: HA LYS 80 + QE MET 83 OK 90 100 93 97 1.9-4.0 2861/1636=50, 3.6/1649=39, 2.9/1650=38, 2903/1648=34...(18) HA LEU 84 - QE MET 83 far 4 71 5 - 4.2-5.8 HA LYS 80 - QE MET 383 far 0 100 0 - 5.0-11.5 HA ARG 66 - QE MET 83 far 0 96 0 - 7.1-9.6 HA LEU 84 - QE MET 383 far 0 71 0 - 7.7-10.6 HA ARG 66 - QE MET 383 far 0 96 0 - 8.2-12.8 Violated in 1 structures by 0.01 A. Peak 4128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.22: H LEU 73 + QE MET 83 OK 22 81 28 98 4.3-5.6 4.0/4123=55, 5.2/4122=45, 3.0/2648=43, 4.7/2937=38...(10) H ARG 70 - QE MET 83 far 0 98 0 - 5.3-7.8 H ARG 70 - QE MET 383 far 0 98 0 - 6.9-12.4 H LEU 73 - QE MET 383 far 0 81 0 - 8.1-11.6 H GLU 41 - QE MET 83 far 0 99 0 - 8.5-11.5 H GLU 41 - QE MET 383 far 0 99 0 - 9.5-18.2 Violated in 20 structures by 0.84 A. Peak 4129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 4130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.24 A increased from 3.77 A): 1 out of 2 assignments used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 3.8-4.3 3.0/2977=71, 2971/3.3=67, 3.0/1648=66, 5.2=53...(14) HA MET 83 - QE MET 383 far 0 100 0 - 6.2-12.7 Violated in 5 structures by 0.01 A. Peak 4131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 50 - HA GLU 60 far 13 76 18 - 4.3-6.6 QE PHE 50 - HA GLU 360 poor 9 76 45 27 1.4-14.8 ~276=12, 265/3.0=10, 84/4.9=6, 76/389=2 QE PHE 50 - HA GLU 67 far 0 65 0 - 8.4-11.0 Violated in 16 structures by 0.93 A. Peak 4132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 10 assignments used, quality = 0.00: H ARG 44 + HA GLU 367 far 0 91 0 - 4.7-22.3 H GLU 53 + HA GLU 360 far 0 60 0 - 4.7-17.5 H GLU 53 + HA GLU 60 far 0 60 0 - 7.0-9.2 H GLU 54 + HA GLU 360 far 0 87 0 - 8.1-19.7 H ASP 120 + HA GLU 360 far 0 60 0 - 8.1-17.5 H ASP 120 + HA GLU 60 far 0 60 0 - 8.2-13.9 H ALA 55 + HA GLU 60 far 0 85 0 - 9.1-11.3 H ARG 44 + HA GLU 67 far 0 91 0 - 9.3-11.7 H ALA 55 + HA GLU 360 far 0 85 0 - 9.6-18.2 H GLU 54 + HA GLU 60 far 0 87 0 - 9.9-12.5 Violated in 20 structures by 2.97 A. Peak 4133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.82 A): 6 out of 10 assignments used, quality = 1.00: HZ PHE 92 + QB ALA 116 OK 93 93 100 100 1.7-3.7 117/2.1=72, 176=65, 2.2/162=43, 170/2138=36...(17) HE22 GLN 59 + QB ALA 116 OK 76 99 78 99 1.5-4.6 3.9/4137=53, 1.7/850=51, 856=37, 3.5/1622=35...(21) QD PHE 92 + QB ALA 116 OK 71 96 78 96 2.3-5.2 2.2/162=43, 2308/1618=35, 3.8/176=33, 1687/4.6=30...(18) HZ PHE 92 + QB ALA 416 OK 36 93 45 85 2.0-8.3 182/4140=43, 170/4257=36, 168/4262=33, 176=20...(9) QD PHE 92 + QB ALA 416 OK 32 96 45 76 1.7-8.4 148/4140=39, 2.2/162=18, 3.8/176=10, 152/4257=9...(15) HE22 GLN 59 + QB ALA 416 OK 30 99 40 76 1.1-9.2 1.7/850=20, 3.5/1622=19, 3.5/2206=17, 856=15...(14) H LEU 96 - QB ALA 416 poor 17 60 28 - 2.1-12.3 H LEU 96 - QB ALA 116 far 0 60 0 - 5.2-9.2 HE22 GLN 107 - QB ALA 416 far 0 99 0 - 7.6-15.6 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 4134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 4137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.13 A): 1 out of 25 assignments used, quality = 0.47: QB GLN 59 + QB ALA 116 OK 47 98 50 95 1.1-5.7 1292/1294=34, 2.5/1622=31, 837/840=23, 3.9/850=20...(19) QB GLN 59 - QB ALA 416 far 17 98 18 - 1.3-7.0 HB2 GLU 60 - QB ALA 416 far 5 99 5 - 1.4-10.0 HG2 PRO 109 - QB ALA 416 far 2 95 3 - 3.5-13.7 HB2 PRO 112 - QB ALA 116 far 2 81 3 - 3.6-5.3 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 4.1-12.9 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 4.8-8.4 QG GLU 90 - QB ALA 416 far 0 81 0 - 5.0-15.6 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.0-7.4 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 5.1-8.9 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.1-5.9 QB GLN 105 - QB ALA 416 far 0 73 0 - 5.5-16.2 QB GLU 114 - QB ALA 416 far 0 100 0 - 5.5-11.5 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 5.9-8.1 QB GLU 85 - QB ALA 416 far 0 100 0 - 7.3-14.1 HB2 LEU 118 - QB ALA 416 far 0 100 0 - 7.3-12.9 QG GLU 90 - QB ALA 116 far 0 81 0 - 7.7-12.2 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 7.8-11.1 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 8.2-13.5 QB GLN 105 - QB ALA 116 far 0 73 0 - 8.3-11.6 HG3 PRO 98 - QB ALA 416 far 0 89 0 - 8.4-18.6 QB GLU 85 - QB ALA 116 far 0 100 0 - 8.6-11.0 QB GLU 67 - QB ALA 116 far 0 100 0 - 8.8-12.7 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 9.3-12.1 QB GLU 67 - QB ALA 416 far 0 100 0 - 9.5-13.4 Violated in 16 structures by 1.63 A. Peak 4138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.31 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 101 - QB ALA 416 poor 6 93 23 28 2.8-14.3 3503/4140=23, 3.5/1658=6 HG3 GLU 60 - QB ALA 416 far 2 99 3 - 3.0-11.3 QG GLU 99 - QB ALA 416 far 0 78 0 - 5.3-13.1 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 6.1-9.8 HG3 GLU 60 - QB ALA 116 far 0 99 0 - 6.6-9.9 QG GLU 99 - QB ALA 116 far 0 78 0 - 8.8-11.2 Violated in 19 structures by 3.28 A. Peak 4139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.66 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 62 + QB ALA 116 poor 19 76 25 - 3.5-5.2 HB3 LEU 62 + QB ALA 416 far 0 76 0 - 5.0-8.4 HB3 LEU 89 + QB ALA 416 far 0 100 0 - 5.1-13.1 HB3 LEU 89 + QB ALA 116 far 0 100 0 - 5.4-9.1 HB3 LEU 65 + QB ALA 116 far 0 96 0 - 6.8-10.0 HB3 LEU 65 + QB ALA 416 far 0 96 0 - 8.4-12.3 Violated in 20 structures by 1.10 A. Peak 4140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 3.00 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - QB ALA 116 far 16 93 18 - 2.4-5.7 QD1 LEU 96 - QB ALA 416 poor 11 93 33 35 1.4-9.3 3324/4138=15, 165/162=7, 182/176=5, 3324/4262=4...(9) Violated in 20 structures by 1.56 A. Peak 4141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 4142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.14 A): 1 out of 15 assignments used, quality = 0.34: HB2 LEU 65 + QB ALA 61 OK 34 89 43 91 4.0-6.4 3.1/1598=52, 3.1/1597=51, 3.0/1599=27, 2356/4.9=22...(7) HB2 GLU 53 - QB ALA 61 far 0 97 0 - 4.7-8.9 HB3 GLN 101 - QB ALA 61 far 0 95 0 - 5.4-11.9 HB VAL 104 - QB ALA 61 far 0 100 0 - 6.7-10.3 HG LEU 118 - QB ALA 61 far 0 60 0 - 6.8-10.3 HB2 LEU 65 - QB ALA 361 far 0 89 0 - 7.1-10.6 HB2 GLU 53 - QB ALA 361 far 0 97 0 - 7.6-15.2 HG LEU 122 - QB ALA 61 far 0 60 0 - 8.4-13.1 QB ARG 123 - QB ALA 61 far 0 97 0 - 8.5-12.1 HB2 PRO 109 - QB ALA 61 far 0 65 0 - 8.5-11.9 HB3 GLN 101 - QB ALA 361 far 0 95 0 - 8.7-14.8 HB3 PRO 98 - QB ALA 361 far 0 71 0 - 9.0-18.5 HB3 PRO 98 - QB ALA 61 far 0 71 0 - 9.8-15.0 QB ARG 70 - QB ALA 61 far 0 92 0 - 9.8-12.7 QB ARG 123 - QB ALA 361 far 0 97 0 - 10.0-14.7 Violated in 17 structures by 1.40 A. Peak 4143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 100 + QB ALA 61 far 0 85 0 - 5.4-10.2 HG13 ILE 100 + QB ALA 361 far 0 85 0 - 9.4-12.7 Violated in 20 structures by 2.63 A. Peak 4144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 5.31 A increased from 4.25 A): 2 out of 8 assignments used, quality = 0.96: HG LEU 65 + QB ALA 61 OK 92 99 93 100 2.3-5.4 2.1/1598=91, 2.1/1597=90, 3.0/4142=87, 270/266=79...(9) QG2 VAL 119 + QB ALA 61 OK 48 100 50 97 3.3-6.9 250/244=87, 181/171=38, 3977/158=31, 1753/1746=19...(7) HG LEU 65 - QB ALA 361 far 0 99 0 - 6.5-10.2 QG2 VAL 119 - QB ALA 361 far 0 100 0 - 7.2-8.9 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.3-10.9 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.5-9.7 QD2 LEU 87 - QB ALA 361 far 0 90 0 - 7.9-11.7 QD2 LEU 68 - QB ALA 361 far 0 90 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 4147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.96 A): 0 out of 1 assignment used, quality = 0.00: H ALA 102 + QB ALA 61 far 0 99 0 - 8.3-13.3 Violated in 20 structures by 6.12 A. Peak 4148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 1 out of 7 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.3 2.9=100 H ALA 61 - QB ALA 361 far 4 83 5 - 3.3-9.9 H GLU 114 - QB ALA 61 far 0 83 0 - 6.7-10.9 H LEU 118 - QB ALA 61 far 0 73 0 - 6.8-10.8 H GLU 114 - QB ALA 361 far 0 83 0 - 7.6-13.3 H LEU 118 - QB ALA 361 far 0 73 0 - 9.6-13.4 H ARG 123 - QB ALA 61 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.78: HB THR 56 + QB ALA 55 OK 78 83 100 94 3.6-4.2 3.0/2106=52, 4.1/1707=50, 4.4/826=33, ~812=30...(7) HB THR 56 - QB ALA 355 far 0 83 0 - 4.7-18.4 HA ARG 123 - QB ALA 55 far 0 90 0 - 7.7-14.1 HA ARG 123 - QB ALA 355 far 0 90 0 - 7.8-19.2 HA LEU 122 - QB ALA 355 far 0 100 0 - 8.1-21.5 HA ALA 61 - QB ALA 55 far 0 99 0 - 8.3-10.8 HA ALA 61 - QB ALA 355 far 0 99 0 - 10.0-16.8 Violated in 5 structures by 0.04 A. Peak 4151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.86 A increased from 4.57 A): 1 out of 6 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.1-4.8 826=90, 3.6/2106=69, 4.6/1707=64, 2124/2.1=63...(13) H GLY 57 - QB ALA 355 far 0 90 0 - 5.6-15.4 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 7.2-12.0 HE21 GLN 59 - QB ALA 355 far 0 87 0 - 7.9-14.9 HE21 GLN 101 - QB ALA 355 far 0 81 0 - 8.4-19.7 H ALA 95 - QB ALA 355 far 0 93 0 - 8.5-18.4 Violated in 1 structures by 0.00 A. Peak 4152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 4153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 4154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.25 A): 0 out of 3 assignments used, quality = 0.00: QD ARG 48 + HA ARG 366 far 1 42 3 - 5.7-17.6 HB2 ASP 120 + HA GLU 113 far 0 86 0 - 7.1-11.1 QD ARG 48 + HA ARG 66 far 0 42 0 - 8.1-12.5 Violated in 20 structures by 3.35 A. Peak 4155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 + HA GLU 413 far 2 100 3 - 4.0-13.0 QD1 LEU 96 + HA GLU 113 far 0 100 0 - 6.0-9.4 Violated in 20 structures by 2.88 A. Peak 4156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.95 A increased from 4.17 A): 2 out of 8 assignments used, quality = 0.99: QD2 LEU 62 + HA GLU 113 OK 99 99 100 100 3.5-5.1 2.1/3837=94, 1618/3842=76, 1275/2.9=69, 2266/4.9=60...(25) QD2 LEU 62 + HA GLU 413 OK 27 99 40 67 4.4-8.1 2269/4304=15, 3833/1429=15, 3834/1431=13, 3751/5.2=12...(14) QD2 LEU 62 - HA ARG 66 poor 14 55 25 - 5.0-6.8 QD1 LEU 73 - HA ARG 66 far 9 51 18 - 4.5-7.9 QD1 LEU 73 - HA ARG 366 far 6 51 13 - 4.2-10.3 HB3 ARG 44 - HA ARG 366 far 0 56 0 - 6.0-17.0 HB3 ARG 44 - HA ARG 66 far 0 56 0 - 6.3-11.9 QD2 LEU 62 - HA ARG 366 far 0 55 0 - 6.5-8.2 Violated in 1 structures by 0.00 A. Peak 4158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.40 A): 1 out of 11 assignments used, quality = 0.46: H CYS 69 + HA ARG 66 OK 46 47 100 97 2.9-4.3 4235/4234=75, 4.0/2546=43, 986/2541=43, 959/6.5=29...(9) H GLU 60 - HA GLU 413 far 3 70 5 - 4.1-12.6 H LEU 65 - HA ARG 66 far 3 33 10 - 4.4-5.7 H GLU 60 - HA GLU 113 far 2 70 3 - 5.0-11.8 H LEU 65 - HA GLU 113 far 0 70 0 - 6.0-12.7 H CYS 69 - HA ARG 366 far 0 47 0 - 6.7-12.1 H LEU 65 - HA GLU 413 far 0 70 0 - 6.9-15.3 H LEU 65 - HA ARG 366 far 0 33 0 - 7.2-11.2 H GLN 105 - HA GLU 413 far 0 67 0 - 7.5-21.4 HE ARG 44 - HA ARG 366 far 0 27 0 - 8.0-21.2 HE ARG 44 - HA ARG 66 far 0 27 0 - 8.3-14.6 Violated in 1 structures by 0.01 A. Peak 4159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 4.71 A increased from 3.97 A): 1 out of 5 assignments used, quality = 0.84: HG3 GLU 76 + QG2 VAL 77 OK 84 89 95 100 3.0-4.9 5.0/1737=59, ~2779=57, 2.5/1731=44, ~2754=42...(14) HG3 GLU 76 - QG2 VAL 377 poor 17 89 28 70 4.0-10.1 2.5/1731=34, ~2779=13, 3.9/1736=11, ~3146=10...(10) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 5.6-9.0 HG2 PRO 40 - QG2 VAL 377 far 0 100 0 - 6.7-15.2 HG3 GLU 85 - QG2 VAL 77 far 0 99 0 - 6.7-11.4 Violated in 6 structures by 0.15 A. Peak 4160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.6-2.8 4.0=100 H VAL 77 - QG2 VAL 377 far 2 100 3 - 4.0-9.4 Violated in 0 structures by 0.00 A. Peak 4161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.6 2.9=100 HE21 GLN 59 - QB ALA 395 poor 17 87 20 - 2.9-13.4 H ALA 95 - QB ALA 395 poor 12 93 30 42 3.7-10.4 1114/2059=20, 1112/3311=8, 1114/2059=5, 1112/5.5=5...(10) H GLY 57 - QB ALA 395 lone 4 90 38 12 3.5-13.0 400/234=6, 4.8/1715=4, 4.8/4166=3 HE21 GLN 101 - QB ALA 95 far 0 81 0 - 4.7-6.4 H GLY 57 - QB ALA 95 far 0 90 0 - 5.2-9.6 HE21 GLN 101 - QB ALA 395 far 0 81 0 - 5.8-13.0 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 6.2-10.7 Violated in 0 structures by 0.00 A. Peak 4166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 4.94 A increased from 3.96 A): 2 out of 12 assignments used, quality = 0.98: HA TYR 52 + QB ALA 95 OK 97 100 98 100 2.2-5.5 2.9/1727=88, 2.5/1713=67, 3.7/246=49, 5.3/1718=48...(11) HA TYR 52 + QB ALA 395 OK 37 100 40 93 2.7-10.2 2.5/2059=85, 3.7/246=23, 2071/267=20, ~1114=11 HD2 PRO 58 - QB ALA 395 poor 13 97 35 40 3.6-11.7 48/234=12, 1.8/1715=9, 41/246=5, 2180/234=5...(9) HA ALA 63 - QB ALA 395 far 7 100 8 - 5.1-14.2 HA GLU 114 - QB ALA 395 far 2 92 3 - 5.2-15.9 HD2 PRO 58 - QB ALA 95 far 0 97 0 - 5.6-8.1 HA ALA 63 - QB ALA 95 far 0 100 0 - 5.8-12.0 HA GLN 64 - QB ALA 95 far 0 87 0 - 6.3-11.8 HA GLN 64 - QB ALA 395 far 0 87 0 - 6.5-14.2 HA GLU 114 - QB ALA 95 far 0 92 0 - 8.9-13.7 HA GLU 85 - QB ALA 395 far 0 60 0 - 9.3-14.7 HA ALA 102 - QB ALA 95 far 0 57 0 - 9.3-12.3 Violated in 1 structures by 0.02 A. Peak 4167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.66 A increased from 4.39 A): 3 out of 14 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.6-5.0 3.4/1111=87, 4.9=86, 2.9/1177=61, ~431=45...(16) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.0-4.7 3.4/1111=87, 4.9=86, 2.9/1177=61, ~431=45...(15) HA LEU 62 + QB ALA 95 OK 27 100 30 92 2.4-8.8 2369/1711=54, 2368/1712=53, 4.9/3310=25, 428/1728=17...(10) HA LEU 62 - QB ALA 395 far 12 100 13 - 3.5-10.3 HA3 GLY 94 - QB ALA 395 poor 11 100 38 30 2.3-12.8 3.4/4163=8, 8.4/3311=6, 2.9/1177=5, 112/160=5...(10) HA2 GLY 94 - QB ALA 395 poor 6 65 40 23 1.8-12.9 3.4/4163=8, 8.4/3311=6, 2.9/1177=5, 112/160=3 HA GLU 113 - QB ALA 395 far 2 93 3 - 1.9-13.8 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 5.5-13.0 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 5.7-13.8 HA GLU 113 - QB ALA 95 far 0 93 0 - 7.0-11.7 HA ARG 66 - QB ALA 95 far 0 90 0 - 7.9-12.4 HA ARG 66 - QB ALA 395 far 0 90 0 - 8.4-13.1 HA VAL 104 - QB ALA 395 far 0 94 0 - 9.5-14.6 HA VAL 104 - QB ALA 95 far 0 94 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 4168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.55: QD1 LEU 65 + QB ALA 95 OK 55 97 58 98 2.9-5.5 2.1/1711=70, 284/278=50, 3230/3232=44, 1170/1728=27...(14) QD1 LEU 65 - QB ALA 395 far 12 97 13 - 3.8-7.6 QD2 LEU 89 - QB ALA 395 far 0 65 0 - 5.7-10.4 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.5-9.3 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 7.4-11.4 QD1 LEU 87 - QB ALA 395 far 0 71 0 - 7.7-11.3 Violated in 9 structures by 0.19 A. Peak 4169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 5.50 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 65 + QB ALA 95 OK 89 99 90 100 1.8-5.8 2.1/1712=99, 281/278=93, 4295=76, 2370/2008=70...(18) QD2 LEU 65 - QB ALA 395 poor 16 99 48 34 4.6-7.5 272/267=23, 1597/3310=9, 2369/1715=2, 2407/1726=1 Violated in 2 structures by 0.02 A. Peak 4170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QB ALA 95 far 0 92 0 - 5.1-8.7 QD1 LEU 68 + QB ALA 395 far 0 92 0 - 7.2-11.1 Violated in 20 structures by 1.99 A. Peak 4171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 0 out of 17 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 95 far 15 100 15 - 4.2-8.8 HB2 GLU 53 + QB ALA 395 far 0 73 0 - 5.1-14.0 HB2 LEU 93 + QB ALA 95 far 0 85 0 - 5.8-7.4 HB3 GLN 101 + QB ALA 95 far 0 100 0 - 5.8-9.5 HG LEU 118 + QB ALA 395 far 0 92 0 - 6.3-14.1 HB2 LEU 93 + QB ALA 395 far 0 85 0 - 6.3-12.7 HB2 GLU 53 + QB ALA 95 far 0 73 0 - 6.9-8.8 HB2 LEU 65 + QB ALA 395 far 0 100 0 - 7.2-11.0 HB VAL 104 + QB ALA 95 far 0 90 0 - 7.6-11.3 HG LEU 118 + QB ALA 95 far 0 92 0 - 7.8-12.2 HB VAL 104 + QB ALA 395 far 0 90 0 - 7.9-13.0 QB ARG 123 + QB ALA 395 far 0 73 0 - 8.2-15.2 HB3 GLN 101 + QB ALA 395 far 0 100 0 - 8.4-14.2 QB ARG 123 + QB ALA 95 far 0 73 0 - 8.5-12.1 HG LEU 122 + QB ALA 395 far 0 92 0 - 8.9-17.7 QB ARG 46 + QB ALA 95 far 0 71 0 - 9.3-12.3 HG LEU 122 + QB ALA 95 far 0 92 0 - 9.8-13.9 Violated in 18 structures by 0.46 A. Peak 4172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 95 poor 6 68 35 25 2.6-10.0 1606/3310=16, 5.0/1725=8, 8.3/1726=3 HG3 GLU 60 - QB ALA 395 lone 3 68 38 13 1.3-13.4 1606/3310=6, 5.0/1725=4, 8.3/1726=2 HB VAL 88 - QB ALA 95 far 0 100 0 - 6.0-10.7 HB VAL 88 - QB ALA 395 far 0 100 0 - 6.7-11.8 QG GLU 99 - QB ALA 95 far 0 97 0 - 7.8-9.1 QG GLU 99 - QB ALA 395 far 0 97 0 - 8.0-12.6 QB GLN 107 - QB ALA 395 far 0 60 0 - 8.9-14.8 HB2 LEU 87 - QB ALA 395 far 0 100 0 - 9.5-14.7 HB2 LEU 87 - QB ALA 95 far 0 100 0 - 9.5-12.2 QB GLN 107 - QB ALA 95 far 0 60 0 - 9.5-13.7 Violated in 6 structures by 0.53 A. Peak 4173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 64 + QB ALA 95 far 12 99 13 - 3.7-9.3 HG2 GLN 64 + QB ALA 395 far 7 99 8 - 4.0-12.3 HB3 ASP 120 + QB ALA 395 far 0 100 0 - 5.9-14.8 HB3 ASP 120 + QB ALA 95 far 0 100 0 - 8.5-11.4 Violated in 19 structures by 1.46 A. Peak 4174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.77 A): 0 out of 6 assignments used, quality = 0.00: HB3 HIS 51 + QB ALA 95 far 0 99 0 - 4.9-5.7 HB3 HIS 51 + QB ALA 395 far 0 99 0 - 5.0-13.1 QD ARG 48 + QB ALA 95 far 0 71 0 - 5.2-9.5 QD ARG 48 + QB ALA 395 far 0 71 0 - 6.3-14.5 HB3 CYS 49 + QB ALA 95 far 0 89 0 - 7.3-10.3 HB3 CYS 49 + QB ALA 395 far 0 89 0 - 9.4-15.8 Violated in 20 structures by 1.40 A. Peak 4177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.43 A): 1 out of 8 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 2.0-3.2 3.1=100 QD1 LEU 118 - QD2 LEU 96 far 15 99 15 - 3.2-7.4 HB3 LEU 96 - QD2 LEU 396 far 11 84 13 - 3.3-9.5 QD1 LEU 93 - QD2 LEU 396 far 10 100 10 - 4.0-12.2 QD1 LEU 93 - QD2 LEU 96 far 7 100 8 - 4.7-7.3 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 5.1-8.8 QD2 LEU 118 - QD2 LEU 396 far 0 73 0 - 6.0-11.0 QD1 LEU 118 - QD2 LEU 396 far 0 99 0 - 6.6-11.1 Violated in 0 structures by 0.00 A. Peak 4178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 5.16 A increased from 4.34 A): 3 out of 19 assignments used, quality = 1.00: HG3 PRO 97 + QD2 LEU 96 OK 95 95 100 100 3.2-5.4 2.3/3327=94, 2.3/3413=90, 3410=81, 1.8/3411=79...(16) HB3 PRO 58 + QD2 LEU 96 OK 89 94 95 100 1.0-5.7 2140/1753=71, 170/183=65, 2139/3949=50, 2175/167=37...(23) HB3 PRO 58 + QD2 LEU 396 OK 46 94 53 92 2.9-7.9 ~4242=45, 3.0/1751=21, 2173/240=16, 2175/167=13...(23) QB GLN 59 - QD2 LEU 396 poor 19 78 45 54 1.7-10.6 3.2/3352=11, 3.9/3347=10, ~3358=9, 7.1/1751=8...(10) QB GLN 59 - QD2 LEU 96 poor 16 78 20 - 5.1-8.0 HG3 PRO 98 - QD2 LEU 96 far 12 93 13 - 5.4-9.7 HG3 PRO 97 - QD2 LEU 396 far 2 95 3 - 5.3-9.6 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 5.8-10.1 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 5.9-11.9 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 6.1-9.1 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 6.4-12.7 HG3 PRO 98 - QD2 LEU 396 far 0 93 0 - 6.4-15.3 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 7.0-11.7 QB GLN 105 - QD2 LEU 396 far 0 99 0 - 7.1-15.4 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 7.1-11.8 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 7.4-13.0 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 9.5-14.9 QG PRO 126 - QD2 LEU 396 far 0 82 0 - 9.6-17.1 HG2 PRO 109 - QD2 LEU 396 far 0 86 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 4180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.5-3.3 3.7=100 HA LEU 96 - QD2 LEU 396 far 10 98 10 - 4.2-8.8 HA GLU 114 - QD2 LEU 396 far 0 57 0 - 5.4-13.8 HA GLU 90 - QD2 LEU 396 far 0 82 0 - 6.7-15.6 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 7.4-11.9 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 4181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.49 A): 3 out of 21 assignments used, quality = 0.99: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.1-4.1 3413=95, 1.8/3327=89, 2731/3472=61, 2.3/3411=56...(22) HD3 PRO 58 + QD2 LEU 396 OK 50 98 53 96 1.7-10.2 4242/3.1=66, 2161/252=20, 3341/4.1=16, 2160/240=15...(29) HD3 PRO 58 + QD2 LEU 96 OK 44 98 48 94 3.6-6.6 1758/1753=53, 2160/240=29, 2161/252=23, 3.0/4178=19...(21) HA3 GLY 94 - QD2 LEU 396 poor 15 84 40 45 1.5-12.9 4.9/3311=16, 3.4/1112=10, 6.5/1189=4, ~1181=4...(13) HD3 PRO 98 - QD2 LEU 96 poor 14 62 23 - 4.3-7.9 HA GLU 54 - QD2 LEU 96 far 5 73 8 - 4.7-6.9 HA GLU 54 - QD2 LEU 396 far 4 73 5 - 3.6-11.3 HA GLU 113 - QD2 LEU 396 far 2 98 3 - 4.0-12.2 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 5.3-11.2 HD2 PRO 97 - QD2 LEU 396 far 0 96 0 - 5.5-8.8 HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 5.5-7.6 HD3 PRO 98 - QD2 LEU 396 far 0 62 0 - 6.0-13.0 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.3-7.8 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 6.6-11.3 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 7.3-13.6 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 7.9-10.8 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 9.0-14.7 HA2 GLY 110 - QD2 LEU 96 far 0 95 0 - 9.2-13.9 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.4-14.3 HD2 PRO 126 - QD2 LEU 96 far 0 91 0 - 9.9-15.4 HA VAL 104 - QD2 LEU 396 far 0 97 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 4184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 5 out of 14 assignments used, quality = 1.00: HG LEU 84 + QD2 LEU 73 OK 92 97 95 100 2.0-5.0 2.1/3067=71, ~2997=55, 2993/2.1=51, 2.5/2938=41...(25) HG LEU 87 + QD2 LEU 73 OK 90 90 100 100 1.5-4.1 ~3115=68, 2.1/3133=65, 3132=65, 2.1/3134=52...(26) HG LEU 86 + QD2 LEU 73 OK 81 85 95 100 2.5-5.0 2.1/3068=91, 3066=44, 3075/1101=42, 3076/1102=41...(16) HG LEU 84 + QD2 LEU 373 OK 38 97 40 99 1.9-10.4 2.1/3067=80, ~4312=71, 2993/2.1=35, 2.5/2938=16...(14) HG LEU 87 + QD2 LEU 373 OK 22 90 25 100 4.1-6.9 2.1/4222=75, ~4270=67, ~4229=65, ~4280=61...(15) HG LEU 86 - QD2 LEU 373 poor 12 85 30 48 3.7-11.1 7.9/4222=18, 3066=17, 7.9/4271=14, 321/2938=6...(8) HB3 ARG 74 - QD2 LEU 73 far 7 68 10 - 3.9-7.0 HB3 ARG 74 - QD2 LEU 373 far 2 68 3 - 4.8-11.8 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 5.9-11.4 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 7.0-12.7 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 7.9-10.7 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 8.2-10.5 HB3 GLU 41 - QD2 LEU 373 far 0 63 0 - 8.5-15.2 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 4185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.55 A): 1 out of 8 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 2.0-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 373 poor 19 63 30 - 1.8-14.1 HD2 ARG 70 - QD2 LEU 73 far 3 63 5 - 4.4-8.5 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 5.3-10.3 HA LEU 73 - QD2 LEU 373 far 0 80 0 - 7.0-9.0 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 8.1-13.3 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 8.8-11.5 HB2 PHE 50 - QD2 LEU 73 far 0 96 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 4188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.24 A): 2 out of 14 assignments used, quality = 0.99: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 69 83 85 98 2.0-4.6 2.3/1758=48, 2.3/2131=42, 2.3/2140=38, 2.3/2145=34...(16) HG2 PRO 58 - QG2 VAL 419 far 14 83 18 - 2.8-8.5 HG2 PRO 97 - QG2 VAL 119 far 12 100 13 - 3.3-5.7 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 4.2-11.2 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 4.6-7.5 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 4.7-10.9 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 5.9-9.6 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.1-7.7 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 6.3-9.4 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 7.0-10.8 QB GLN 107 - QG2 VAL 419 far 0 87 0 - 7.8-13.3 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 8.6-15.6 HG3 GLU 114 - QG2 VAL 419 far 0 97 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 4190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 4191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 5.50 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.92: H LEU 118 + QG2 VAL 119 OK 92 92 100 100 3.2-5.8 4239/2.1=95, 531/3979=87, 6.5=62, 3916/6.2=55...(13) H LEU 118 - QG2 VAL 419 far 0 92 0 - 6.2-10.3 H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.7-9.4 H GLU 114 - QG2 VAL 419 far 0 85 0 - 7.8-12.1 Violated in 2 structures by 0.02 A. Peak 4192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.3-3.3 4.1=100 H ASP 120 - QG2 VAL 419 far 0 100 0 - 6.0-10.1 H ALA 55 - QG2 VAL 419 far 0 98 0 - 7.0-14.2 H ALA 55 - QG2 VAL 119 far 0 98 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 4193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.31 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 + QG1 VAL 77 far 5 73 8 - 3.0-7.4 QD1 LEU 96 + QG1 VAL 88 far 0 87 0 - 6.2-9.2 QD1 LEU 96 + QG1 VAL 388 far 0 87 0 - 7.9-10.2 Violated in 19 structures by 2.25 A. Peak 4194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.0-2.7 3.2=100 HA VAL 77 - QG1 VAL 377 far 2 99 3 - 4.3-6.4 HA SER 79 - QG1 VAL 377 far 0 94 0 - 4.8-12.8 HA SER 79 - QG1 VAL 77 far 0 94 0 - 5.9-8.0 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 6.7-13.3 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.0-9.4 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 7.2-9.3 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 9.1-14.4 HA3 GLY 57 - QG1 VAL 388 far 0 98 0 - 9.4-14.8 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 4195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.76 A): 0 out of 8 assignments used, quality = 0.00: H CYS 69 + QG1 VAL 88 far 0 99 0 - 5.0-7.4 H GLU 60 + QG1 VAL 388 far 0 90 0 - 6.4-13.2 H GLU 60 + QG1 VAL 88 far 0 90 0 - 7.6-9.8 H CYS 69 + QG1 VAL 388 far 0 99 0 - 8.0-11.0 H CYS 69 + QG1 VAL 377 far 0 99 0 - 8.9-14.2 H CYS 69 + QG1 VAL 77 far 0 99 0 - 9.0-11.0 H GLY 39 + QG1 VAL 377 far 0 90 0 - 9.1-17.4 H GLY 39 + QG1 VAL 77 far 0 90 0 - 9.4-13.1 Violated in 20 structures by 2.09 A. Peak 4197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 4.35 A increased from 3.66 A): 2 out of 12 assignments used, quality = 0.93: HB3 LEU 62 + QG1 VAL 88 OK 82 99 85 98 1.9-5.6 3.1/2262=67, 3.0/2288=58, 3.1/2270=40, 4.0/886=35...(12) HB3 LEU 89 + QG1 VAL 88 OK 58 67 98 89 2.8-4.4 3.9/3166=58, 6.4=32, 4.6/4205=23, 7.5/2768=20...(9) HB3 LEU 62 - QG1 VAL 388 poor 20 99 20 - 3.2-8.8 HG3 GLN 91 - QG1 VAL 88 poor 18 62 38 78 2.8-6.7 295/4203=40, 5.4/1169=28, 5.2/1159=26, 7.8/2760=16...(6) HG3 GLN 91 - QG1 VAL 388 poor 10 62 43 39 1.4-10.8 3215/4282=20, 5.2/1159=12, 5.4/2769=10, 7.6/4205=2 HB3 LEU 89 - QG1 VAL 388 far 3 67 5 - 4.2-9.2 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 8.0-12.4 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 4198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.73 A): 1 out of 15 assignments used, quality = 0.50: QG ARG 66 + QG1 VAL 88 OK 50 84 60 100 2.9-5.2 2.1/3147=81, 4230/2.1=44, 3.4/2430=43, 942/945=40...(21) ?HB3 LEU 73 - QG1 VAL 77 poor 12 52 23 - 3.0-7.4 QB ALA 63 - QG1 VAL 388 far 11 75 15 - 1.7-10.5 QG ARG 74 - QG1 VAL 77 poor 11 93 53 23 2.7-6.8 4.3/1004=11, 7.7/2770=8, 6.3/2694=6 QG ARG 66 - QG1 VAL 388 far 11 84 13 - 3.1-9.4 QG ARG 74 - QG1 VAL 377 lone 2 93 30 7 3.3-10.9 7.7/2770=3, 6.3/2694=2, 5.8/3146=1 QB ALA 63 - QG1 VAL 88 far 2 75 3 - 4.3-6.0 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 6.1-11.8 QG ARG 66 - QG1 VAL 377 far 0 85 0 - 7.3-14.9 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.4-11.7 HB2 LEU 96 - QG1 VAL 388 far 0 62 0 - 8.9-13.4 QG ARG 66 - QG1 VAL 77 far 0 85 0 - 9.5-12.3 Violated in 16 structures by 0.73 A. Peak 4199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 4.20 A increased from 3.36 A): 1 out of 12 assignments used, quality = 0.91: QB ARG 66 + QG1 VAL 88 OK 91 91 100 100 1.6-4.5 2426=72, 2.1/4198=66, 2.5/2430=64, 941/945=63...(25) QB ALA 61 - QG1 VAL 88 poor 18 88 20 - 4.3-7.0 QB ARG 66 - QG1 VAL 388 poor 15 91 23 73 3.8-7.8 6.3/4282=27, 2425/2.1=13, 2.1/2412=11, 2426=11...(13) HB2 LYS 80 - QG1 VAL 377 far 7 100 8 - 2.8-13.3 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 6.1-8.8 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 6.2-9.2 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.0-12.3 QB ARG 66 - QG1 VAL 377 far 0 92 0 - 7.2-14.3 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.7-10.2 HG LEU 96 - QG1 VAL 388 far 0 100 0 - 8.1-13.4 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 8.5-12.3 QB ARG 66 - QG1 VAL 77 far 0 92 0 - 9.1-12.0 Violated in 5 structures by 0.08 A. Peak 4200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 3 out of 15 assignments used, quality = 0.89: HG3 GLU 76 + QG1 VAL 77 OK 67 98 78 88 2.2-4.8 1.8/2754=37, 2755/4.0=28, 2.5/3146=22, 2753/2.1=18...(11) HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HB2 LEU 89 + QG1 VAL 88 OK 21 65 43 75 2.9-5.2 3.9/3166=37, 1.8/4197=17, 6.4=16, 4.6/4205=14...(9) HG3 GLU 76 - QG1 VAL 377 poor 17 98 43 41 1.8-8.2 ~1731=12, 2.5/3146=11, 1.8/2754=8, 1011/2770=7...(7) HB2 LEU 89 - QG1 VAL 388 far 3 65 5 - 2.8-10.4 HG2 PRO 40 - QG1 VAL 377 far 0 68 0 - 4.7-13.5 HB VAL 88 - QG1 VAL 388 far 0 57 0 - 5.2-7.4 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 5.3-10.0 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.7-8.3 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 6.4-10.7 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 6.9-11.9 HG2 GLU 41 - QG1 VAL 377 far 0 76 0 - 7.8-16.5 HG2 GLU 41 - QG1 VAL 77 far 0 76 0 - 9.0-13.5 HB2 PRO 38 - QG1 VAL 377 far 0 68 0 - 9.9-19.7 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 4201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: HD3 ARG 70 - QG1 VAL 377 poor 16 76 33 64 3.0-13.7 3.0/3646=64 HA CYS 69 - QG1 VAL 88 far 0 70 0 - 5.8-8.3 HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 5.9-9.5 HA CYS 69 - QG1 VAL 77 far 0 71 0 - 7.2-10.3 HD3 ARG 70 - QG1 VAL 88 far 0 75 0 - 7.6-10.9 HD3 ARG 70 - QG1 VAL 388 far 0 75 0 - 7.6-14.7 HA CYS 69 - QG1 VAL 388 far 0 70 0 - 8.3-12.4 HA CYS 69 - QG1 VAL 377 far 0 71 0 - 8.9-12.2 Violated in 14 structures by 1.01 A. Peak 4202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.66 A increased from 3.25 A): 3 out of 20 assignments used, quality = 0.97: HA ARG 66 + QG1 VAL 88 OK 85 100 85 100 2.7-5.2 4234/2.1=82, 2.5/3147=71, 2430=60, 3.0/2767=50...(26) HA LEU 62 + QG1 VAL 88 OK 74 86 93 93 1.7-4.4 779/2262=45, 4.3/2288=31, 3.0/886=27, 3.9/2270=24...(13) HD3 PRO 112 + QG1 VAL 88 OK 34 99 35 99 3.1-5.1 2.3/3789=52, 3.0/3796=51, 3.0/3794=51, 2.3/3777=46...(15) HA LYS 80 - QG1 VAL 377 far 2 98 3 - 4.2-11.9 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 4.6-7.5 HA LEU 62 - QG1 VAL 388 far 0 86 0 - 4.8-8.6 HA3 GLY 94 - QG1 VAL 388 far 0 96 0 - 5.6-14.6 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 5.7-9.2 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 5.9-7.7 HA ARG 66 - QG1 VAL 388 far 0 100 0 - 5.9-8.1 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 6.3-10.8 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 8.2-11.1 HA ARG 66 - QG1 VAL 377 far 0 100 0 - 8.4-14.6 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.4-9.9 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 8.6-11.0 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 8.9-13.9 HA ARG 66 - QG1 VAL 77 far 0 100 0 - 9.1-12.3 HD2 PRO 97 - QG1 VAL 388 far 0 84 0 - 9.7-14.7 HA2 GLY 110 - QG1 VAL 388 far 0 82 0 - 9.7-15.1 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 4203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 1 out of 9 assignments used, quality = 0.29: HZ PHE 47 + QG1 VAL 88 OK 29 97 30 100 3.7-6.1 294/2.1=69, 293=64, 3153/3.2=49, 2.2/2762=36...(17) HD1 TRP 72 - QG1 VAL 77 far 2 95 3 - 4.2-8.8 HZ PHE 47 - QG1 VAL 388 far 0 97 0 - 4.5-11.6 H LEU 86 - QG1 VAL 88 far 0 100 0 - 5.2-7.1 H LEU 86 - QG1 VAL 388 far 0 100 0 - 5.2-11.6 HD1 TRP 72 - QG1 VAL 377 far 0 95 0 - 5.4-11.6 H LEU 86 - QG1 VAL 77 far 0 100 0 - 7.6-11.6 HZ PHE 47 - QG1 VAL 77 far 0 97 0 - 9.5-13.4 H LEU 86 - QG1 VAL 377 far 0 100 0 - 9.6-13.6 Violated in 17 structures by 0.84 A. Peak 4205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.65 A increased from 4.14 A): 2 out of 8 assignments used, quality = 0.97: H GLU 90 + QG1 VAL 88 OK 93 94 100 100 3.4-4.9 404/4.1=61, 405/4.0=50, 403/1159=38, 407/5.7=35...(17) H ALA 63 + QG1 VAL 88 OK 59 99 63 95 3.9-6.3 176/886=47, 5.1/2262=46, 6.0/2288=34, 5.1/2270=31...(9) H GLU 90 - QG1 VAL 388 poor 17 94 43 42 2.0-10.9 403/1159=17, 406/2769=11, 2311/2262=8, 2299/2288=7...(6) H ALA 63 - QG1 VAL 388 far 12 99 13 - 3.1-10.7 H ALA 117 - QG1 VAL 88 far 0 67 0 - 7.9-10.2 H HIS 51 - QG1 VAL 88 far 0 98 0 - 8.0-10.8 H HIS 51 - QG1 VAL 388 far 0 98 0 - 8.2-14.8 H ALA 117 - QG1 VAL 388 far 0 67 0 - 9.9-12.6 Violated in 1 structures by 0.00 A. Peak 4206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 + QG1 VAL 77 far 0 63 0 - 5.8-8.8 H LEU 84 + QG1 VAL 377 far 0 63 0 - 6.3-11.5 H LEU 84 + QG1 VAL 88 far 0 62 0 - 6.6-8.2 H LEU 84 + QG1 VAL 388 far 0 62 0 - 8.1-11.4 Violated in 20 structures by 2.41 A. Peak 4207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.06 A): 1 out of 14 assignments used, quality = 0.76: QG1 VAL 88 + QD2 LEU 62 OK 76 79 100 95 1.5-3.4 2288/2.1=24, 3794/2266=23, 2.1/3148=20, 4.1/2314=17...(23) QG1 VAL 88 - QD2 LEU 362 poor 16 79 20 - 3.1-5.4 QD1 LEU 93 - QD2 LEU 362 far 2 98 3 - 3.6-10.5 QD1 LEU 93 - QD2 LEU 62 far 2 98 3 - 3.7-8.2 HB3 LEU 96 - QD2 LEU 362 far 0 98 0 - 6.2-12.0 HB3 LEU 96 - QD2 LEU 62 far 0 98 0 - 6.7-10.5 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.0-8.5 QD2 LEU 118 - QD2 LEU 62 far 0 93 0 - 7.1-8.6 QD1 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.1-11.1 QD2 LEU 118 - QD2 LEU 362 far 0 93 0 - 8.7-11.3 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 9.1-11.3 QG2 ILE 100 - QD2 LEU 362 far 0 62 0 - 9.4-11.8 Violated in 2 structures by 0.03 A. Peak 4208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.42 A): 1 out of 10 assignments used, quality = 0.37: QB ALA 116 + QD2 LEU 62 OK 37 64 58 99 3.0-4.5 1618=64, 1619/2.1=44, ~3885=27, 4.6/1678=25...(22) HG3 GLN 91 - QD2 LEU 362 poor 6 99 23 28 1.3-10.2 5.4/2317=8, 3215/2361=6, 5.2/2312=5, 3215/4281=5...(6) HG3 GLN 91 - QD2 LEU 62 far 5 99 5 - 3.6-7.9 QB ALA 116 - QD2 LEU 362 far 3 64 5 - 3.6-6.1 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 6.3-10.2 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 7.0-8.6 HB2 LEU 73 - QD2 LEU 62 far 0 87 0 - 9.5-13.1 HB2 LEU 73 - QD2 LEU 362 far 0 87 0 - 9.7-14.6 Violated in 18 structures by 0.82 A. Peak 4209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.62 A): 2 out of 8 assignments used, quality = 0.55: QB ALA 61 + QD2 LEU 62 OK 44 86 53 98 2.9-5.4 4145/4215=48, 4146/4216=43, 1670/4.4=35, 4.9/779=33...(20) QB ARG 66 + QD2 LEU 62 OK 20 92 25 88 3.7-6.0 3147/2262=42, 941/948=29, 6.0/2315=19, 6.3/2374=18...(11) QB ALA 61 - QD2 LEU 362 far 2 86 3 - 3.5-7.3 QB ARG 66 - QD2 LEU 362 far 0 92 0 - 4.7-7.1 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 5.4-9.8 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 5.5-11.1 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 7.3-8.6 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 8.0-12.2 Violated in 16 structures by 0.37 A. Peak 4210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.51 A): 1 out of 17 assignments used, quality = 0.96: HB2 PRO 112 + QD2 LEU 62 OK 96 96 100 100 1.5-3.1 3752=54, 3792/2.1=53, 2.3/3747=49, 1.8/2265=41...(32) QB GLN 59 - QD2 LEU 362 far 10 100 10 - 2.4-8.1 HB2 PRO 112 - QD2 LEU 362 far 5 96 5 - 4.0-6.3 QB GLN 59 - QD2 LEU 62 far 2 100 3 - 3.2-6.1 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 5.3-8.5 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 5.3-10.4 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.5-8.8 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 5.9-10.5 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 6.0-10.5 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 6.2-7.9 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.0-8.8 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 7.6-10.9 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 7.7-13.2 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.9-9.5 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 9.1-11.7 QB GLN 105 - QD2 LEU 362 far 0 93 0 - 9.6-15.5 HG3 PRO 97 - QD2 LEU 362 far 0 98 0 - 10.0-13.7 Violated in 1 structures by 0.00 A. Peak 4211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.84 A increased from 4.08 A): 5 out of 8 assignments used, quality = 0.99: HG2 GLU 113 + QD2 LEU 62 OK 96 96 100 100 2.9-5.0 3833=58, 3832/2.1=52, 3840/2.1=48, 3818/1275=46...(21) HG2 GLU 113 + QD2 LEU 362 OK 35 96 40 90 2.6-8.3 7.0/4266=30, 7.0/4264=24, 8.2/4268=20, 3833=20...(16) QB GLU 90 + QD2 LEU 362 OK 32 89 40 91 2.8-11.1 ~4305=61, 4.0/2312=15, 6.4/2317=14, 3.3/2311=11...(21) HG3 GLN 59 + QD2 LEU 362 OK 26 99 35 76 2.9-9.7 ~2208=24, 2205/1618=22, 1316/2195=18, 2207/2.1=17...(13) QB GLU 90 + QD2 LEU 62 OK 25 89 30 92 4.9-8.8 5.4/3177=29, 6.0/2314=28, 7.6/4207=26, 6.4/2317=20...(14) HG3 GLN 59 - QD2 LEU 62 far 17 99 18 - 3.3-7.4 HG3 GLN 64 - QD2 LEU 362 far 3 64 5 - 5.0-10.1 HG3 GLN 64 - QD2 LEU 62 far 2 64 3 - 4.8-7.5 Violated in 0 structures by 0.00 A. Peak 4212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.73: HB3 PHE 92 + QD2 LEU 62 OK 63 64 100 98 1.3-4.5 2.4/147=50, 4285/2361=33, 1.8/3238=31, 4.4/2309=30...(18) HB3 PHE 92 + QD2 LEU 362 OK 26 64 48 86 1.7-6.9 2.4/147=22, 7.0/4217=18, 4.0/2317=16, 1.8/3238=15...(17) HD3 ARG 66 - QD2 LEU 362 far 9 92 10 - 2.7-9.1 HD3 ARG 66 - QD2 LEU 62 far 7 92 8 - 3.4-7.8 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.5-11.2 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 8.5-13.3 Violated in 3 structures by 0.05 A. Peak 4213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 0 out of 17 assignments used, quality = 0.00: HA GLU 113 + QD2 LEU 62 far 11 62 18 - 3.5-5.1 HD3 PRO 112 + QD2 LEU 62 far 4 81 5 - 3.9-5.7 HA GLU 113 + QD2 LEU 362 far 0 62 0 - 4.4-8.1 HD3 PRO 112 + QD2 LEU 362 far 0 81 0 - 4.7-8.4 HA ARG 66 + QD2 LEU 62 far 0 67 0 - 5.0-6.8 HA ARG 48 + QD2 LEU 362 far 0 98 0 - 6.3-12.8 HA ARG 66 + QD2 LEU 362 far 0 67 0 - 6.5-8.2 HD3 PRO 58 + QD2 LEU 362 far 0 96 0 - 7.2-10.4 HD3 PRO 58 + QD2 LEU 62 far 0 96 0 - 7.2-9.1 HA ARG 48 + QD2 LEU 62 far 0 98 0 - 7.5-10.3 HA GLU 81 + QD2 LEU 62 far 0 98 0 - 7.9-12.3 HD2 PRO 97 + QD2 LEU 362 far 0 98 0 - 8.1-12.3 HA2 GLY 110 + QD2 LEU 62 far 0 98 0 - 8.8-10.9 HA2 GLY 110 + QD2 LEU 362 far 0 98 0 - 8.9-14.1 HD2 PRO 97 + QD2 LEU 62 far 0 98 0 - 9.0-11.3 HA GLU 81 + QD2 LEU 362 far 0 98 0 - 9.1-12.6 HA GLU 54 + QD2 LEU 362 far 0 99 0 - 10.0-14.1 Violated in 17 structures by 0.29 A. Peak 4217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.39 A): 0 out of 6 assignments used, quality = 0.00: H ALA 61 - QD2 LEU 62 far 17 95 18 - 3.3-6.3 H GLY 94 - QD2 LEU 362 poor 16 67 43 55 2.4-11.1 4.5/1173=18, 430/2317=11, 437/3238=7, 7.0/4212=7...(14) H ALA 61 - QD2 LEU 362 far 7 95 8 - 4.8-8.2 H GLY 94 - QD2 LEU 62 far 5 67 8 - 4.4-9.0 H GLU 114 - QD2 LEU 62 far 3 62 5 - 5.0-6.4 H GLU 114 - QD2 LEU 362 far 0 62 0 - 6.5-9.8 Violated in 12 structures by 0.34 A. Peak 4219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 4224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.83 A): 5 out of 14 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 86 90 100 95 2.0-4.2 3127=39, 2.1/3116=32, 3125/4280=25, ~3116=19...(21) HG LEU 84 + QD2 LEU 87 OK 36 99 40 92 2.4-7.2 2.5/3114=38, 3.7/3124=27, ~3117=22, ~4272=20...(15) HG LEU 86 + QD2 LEU 87 OK 34 85 43 95 1.4-6.8 ~3049=57, 3076/4.7=28, ~3052=25, 347/847=20...(18) HG LEU 84 + QD2 LEU 387 OK 30 99 43 73 1.9-9.2 2993/4280=29, 2.5/3114=25, 3.7/3124=12, ~3117=9...(13) HG LEU 86 - QD2 LEU 387 poor 10 85 28 41 2.6-9.2 3076/1106=11, 3066/3134=9, 3075/1097=8, 3121/3116=5...(11) HG2 GLN 91 - QD2 LEU 87 far 5 92 5 - 3.7-8.8 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 4.9-9.2 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 6.1-12.5 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 6.4-9.3 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 6.9-10.8 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 7.4-10.0 HB3 GLU 41 - QD2 LEU 387 far 0 61 0 - 8.0-13.9 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 4225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 85 + QD2 LEU 387 far 3 66 5 - 4.9-9.5 HG2 GLU 67 + QD2 LEU 387 far 2 96 3 - 5.0-13.7 HG2 GLU 85 + QD2 LEU 87 far 0 66 0 - 5.9-8.0 HG2 GLU 67 + QD2 LEU 87 far 0 96 0 - 6.5-11.6 HG2 GLU 76 + QD2 LEU 87 far 0 74 0 - 7.9-12.3 HG2 GLU 76 + QD2 LEU 387 far 0 74 0 - 7.9-11.9 Violated in 20 structures by 1.03 A. Peak 4226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 1 out of 10 assignments used, quality = 0.38: HA ARG 66 + QD2 LEU 87 OK 38 98 53 74 1.8-6.9 2431/2.1=38, 4234/6.6=25, 2430/6.6=22, ~2427=9...(10) HA ARG 66 - QD2 LEU 387 poor 19 98 50 39 1.6-9.5 2431/2.1=18, 2431/3116=11, 3131/3.1=5, ~2413=4...(6) HA LYS 80 - QD2 LEU 387 far 0 99 0 - 4.8-10.6 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 4.9-8.5 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 6.4-12.1 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 6.5-12.0 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 6.7-9.9 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 7.5-10.4 HA GLU 113 - QD2 LEU 387 far 0 99 0 - 9.0-15.6 HA3 GLY 94 - QD2 LEU 87 far 0 99 0 - 9.8-13.3 Violated in 8 structures by 0.59 A. Peak 4230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 4.22 A increased from 3.75 A): 2 out of 8 assignments used, quality = 0.88: QG ARG 66 + QG2 VAL 88 OK 84 93 90 100 3.1-5.3 3.4/4234=76, 2.1/3145=74, 4198/2.1=65, 2411=59...(18) QG ARG 66 + QG2 VAL 388 OK 24 93 43 61 1.5-9.3 2411=19, 2.5/3150=15, 2.1/2425=14, 2412/2.1=11...(10) QB ALA 63 - QG2 VAL 388 far 11 63 18 - 3.3-11.3 QG ARG 74 - QG2 VAL 88 far 2 98 3 - 4.6-9.5 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 5.0-7.7 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 9.0-11.7 Violated in 1 structures by 0.06 A. Peak 4231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.57 A increased from 3.36 A): 3 out of 10 assignments used, quality = 0.81: QB ARG 66 + QG2 VAL 88 OK 67 71 95 100 1.5-4.2 2.5/4234=73, 3147/2.1=63, 2425=50, 2.1/4230=41...(18) HG LEU 87 + QG2 VAL 88 OK 24 65 53 70 1.5-5.9 5.5/1121=26, 5.3/1107=18, 6.7/676=15, 3.0/3142=13...(9) HG3 PRO 112 + QG2 VAL 88 OK 23 93 25 99 2.8-6.1 1.8/3149=73, 3778=54, 3777/2.1=42, ~3789=36...(11) HG LEU 84 - QG2 VAL 88 far 16 89 18 - 3.4-6.2 HG2 GLN 91 - QG2 VAL 388 far 10 100 10 - 2.1-10.6 QB ARG 66 - QG2 VAL 388 poor 10 71 35 39 2.4-7.6 2.1/4230=12, 2425=11, 3.2/3150=9, ~2412=6...(7) HG LEU 87 - QG2 VAL 388 lone 3 65 35 11 2.5-9.4 3127/6.2=5, ~3113=3, 5.3/1107=2, 3.0/3142=1 HG2 GLN 91 - QG2 VAL 88 far 2 100 3 - 3.5-7.6 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 5.9-9.1 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 4232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 4.41 A increased from 3.71 A): 2 out of 4 assignments used, quality = 0.89: HB3 CYS 69 + QG2 VAL 88 OK 70 71 100 99 2.7-4.6 4.0/4235=60, 2557=51, 1.8/2561=48, 311/316=44...(10) HG2 PRO 112 + QG2 VAL 88 OK 62 100 63 100 2.3-6.1 1.8/3778=80, 3789/2.1=76, 3788=57, ~3796=52...(11) HB3 CYS 69 - QG2 VAL 388 far 0 71 0 - 5.3-10.4 HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 5.9-9.6 Violated in 0 structures by 0.00 A. Peak 4233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 + QG2 VAL 88 far 2 95 3 - 4.3-6.4 HB2 PHE 92 + QG2 VAL 88 far 0 65 0 - 4.8-6.4 HB2 PHE 92 + QG2 VAL 388 far 0 65 0 - 6.6-10.3 HA CYS 69 + QG2 VAL 388 far 0 95 0 - 6.9-11.4 Violated in 20 structures by 0.88 A. Peak 4234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.02 A): 1 out of 13 assignments used, quality = 0.91: HA ARG 66 + QG2 VAL 88 OK 91 99 93 99 1.4-3.9 2429=69, 2.5/3145=37, 2430/2.1=32, 3.0/944=29...(22) HA LEU 62 - QG2 VAL 88 far 2 96 3 - 3.0-6.4 HD3 PRO 112 - QG2 VAL 88 far 2 95 3 - 3.6-6.9 HA ARG 66 - QG2 VAL 388 far 0 99 0 - 4.5-7.9 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 5.4-9.1 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 6.0-9.4 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 6.9-9.1 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 6.9-9.5 HA3 GLY 94 - QG2 VAL 388 far 0 100 0 - 7.3-15.2 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 7.5-11.7 HA LYS 80 - QG2 VAL 388 far 0 100 0 - 9.0-11.2 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 9.3-12.6 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 9.9-11.3 Violated in 4 structures by 0.09 A. Peak 4235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.68 A): 1 out of 8 assignments used, quality = 0.21: H CYS 69 + QG2 VAL 88 OK 21 87 28 90 3.8-5.9 4158/4234=44, 91/316=31, 4.0/2557=26, 96/3165=22...(9) H LEU 65 - QG2 VAL 88 far 10 78 13 - 4.0-6.9 H LEU 65 - QG2 VAL 388 far 0 78 0 - 5.5-10.2 H CYS 69 - QG2 VAL 388 far 0 87 0 - 6.6-9.5 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 7.6-11.9 HE ARG 44 - QG2 VAL 388 far 0 68 0 - 8.3-16.9 H GLU 60 - QG2 VAL 388 far 0 63 0 - 8.5-14.3 H GLU 60 - QG2 VAL 88 far 0 63 0 - 9.0-11.7 Violated in 20 structures by 1.32 A. Peak 4236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.66 A): 0 out of 2 assignments used, quality = 0.00: H TRP 72 + QG2 VAL 88 far 0 81 0 - 7.2-8.4 H TRP 72 + QG2 VAL 388 far 0 81 0 - 9.7-12.2 Violated in 20 structures by 4.23 A. Peak 4237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.59 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG2 VAL 88 far 10 81 13 - 3.5-5.9 QD PHE 47 + QG2 VAL 388 far 0 81 0 - 5.5-9.9 Violated in 19 structures by 1.53 A. Peak 4238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.5-2.5 3319=100, 1754/2.1=83, 2.1/3949=82, 2.1/3952=68...(17) QD1 LEU 96 - QG1 VAL 419 far 5 100 5 - 3.9-9.8 Violated in 0 structures by 0.00 A. Peak 4239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.33 A increased from 4.07 A): 1 out of 4 assignments used, quality = 0.96: H LEU 118 + QG1 VAL 119 OK 96 99 98 100 2.7-4.6 531/3969=82, 4191/2.1=46, 574/1298=38, 3916/6.2=32...(13) H LEU 118 - QG1 VAL 419 far 0 99 0 - 5.4-12.5 H GLU 114 - QG1 VAL 119 far 0 96 0 - 5.6-8.0 H GLU 114 - QG1 VAL 419 far 0 96 0 - 6.7-13.5 Violated in 2 structures by 0.10 A. Peak 4240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 5.26 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.65: QE TYR 52 + QG1 VAL 119 OK 65 65 100 99 1.9-5.2 ~250=75, 238/2.1=65, 240/3949=55, 239/3951=51...(11) QE TYR 52 - QG1 VAL 419 far 2 65 3 - 5.3-9.1 Violated in 0 structures by 0.00 A. Peak 4241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 4242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.30: HB3 LEU 96 + HD3 PRO 358 OK 30 97 38 83 1.8-15.7 3.0/3341=17, 3.1/1751=15, 3336=14, 903/1.8=13...(24) QD1 LEU 93 - HD3 PRO 358 far 2 100 3 - 4.3-16.5 HB3 LEU 96 - HD3 PRO 58 far 2 97 3 - 4.8-11.4 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 6.0-13.4 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 6.5-13.8 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 6.6-12.0 QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 6.7-14.3 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 7.0-11.1 QG1 VAL 88 - HD3 PRO 358 far 0 73 0 - 8.9-13.9 QG1 VAL 88 - HD3 PRO 58 far 0 73 0 - 10.0-12.1 Violated in 16 structures by 8.38 A. Peak 4243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 113 + HB3 ASP 120 far 0 100 0 - 8.7-15.6 HG3 GLU 113 + HB3 ASP 420 far 0 100 0 - 9.5-18.0 Violated in 20 structures by 7.18 A. Peak 4244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 113 + HB2 ASP 120 far 0 100 0 - 8.4-14.2 HG3 GLU 113 + HB2 ASP 420 far 0 100 0 - 9.1-17.0 Violated in 20 structures by 6.50 A. Peak 4245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 4246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.4-3.6 4.0=100 H ASP 120 - HB3 ASP 420 far 0 68 0 - 6.5-14.4 Violated in 0 structures by 0.00 A. Peak 4247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + QB LEU 84 far 12 99 13 - 3.4-7.0 QD1 LEU 89 + QB LEU 84 far 0 89 0 - 5.7-8.6 QD1 LEU 89 + QB LEU 384 far 0 89 0 - 5.9-12.6 Violated in 19 structures by 1.42 A. Peak 4249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.38: H ARG 70 + QB LEU 84 OK 38 89 50 86 2.9-6.3 ~2996=43, 4321/2.3=38, 4.7/3005=32, ~2573=25...(6) H LEU 73 - QB LEU 84 far 9 95 10 - 4.6-7.8 H ARG 70 - QB LEU 384 far 4 89 5 - 4.8-10.6 H LEU 73 - QB LEU 384 far 0 95 0 - 7.6-12.8 Violated in 17 structures by 1.02 A. Peak 4250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.24 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HG3 GLU 413 far 2 100 3 - 2.0-14.5 QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 8.2-11.1 Violated in 20 structures by 5.38 A. Peak 4251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HG2 GLU 413 far 2 100 3 - 2.7-14.2 QD1 LEU 96 + HG2 GLU 113 far 0 100 0 - 7.8-11.1 Violated in 20 structures by 4.51 A. Peak 4254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.76 A): 3 out of 8 assignments used, quality = 0.66: HE22 GLN 59 + HB3 PRO 58 OK 37 89 45 92 2.2-6.3 167/3.9=34, ~843=29, 1.7/848=26, 856/2138=22...(15) QD PHE 92 + HB3 PRO 58 OK 31 94 35 94 2.3-6.2 3.8/170=40, 2.2/159=31, ~110=30, ~2170=28...(17) HE22 GLN 59 + HB3 PRO 358 OK 23 89 48 54 1.5-11.0 1.7/848=14, 854=9, 4260/1.8=8, 856/1620=7...(14) QD PHE 92 - HB3 PRO 358 poor 19 94 20 - 1.5-9.0 H LEU 96 - HB3 PRO 358 poor 17 97 40 43 2.4-13.0 2162/3.0=10, 1183/1.8=9, ~3341=6, ~3344=5...(11) H LEU 96 - HB3 PRO 58 far 0 97 0 - 5.0-9.2 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 9.7-13.9 HE22 GLN 107 - HB3 PRO 358 far 0 57 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 4255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 1 out of 10 assignments used, quality = 0.79: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-2.7 2.3=100 HG2 PRO 58 - HB3 PRO 358 poor 14 79 30 58 1.3-7.7 2.3/2141=11, 4261/1.8=10, ~118=9, 836/2176=8...(13) HB VAL 119 - HB3 PRO 58 far 3 57 5 - 3.6-7.2 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 5.8-10.8 HB VAL 119 - HB3 PRO 358 far 0 57 0 - 6.0-11.2 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 6.1-11.5 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 6.2-13.4 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 7.1-13.1 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 7.9-11.3 HB2 LEU 89 - HB3 PRO 58 far 0 68 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 4256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.04 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 101 + HB3 PRO 358 far 4 57 8 - 4.4-14.7 HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 4.9-10.9 HG3 GLU 60 + HB3 PRO 358 far 0 96 0 - 5.0-12.3 HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 6.9-9.1 QG GLU 99 + HB3 PRO 358 far 0 97 0 - 7.7-13.5 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 7.7-10.9 Violated in 20 structures by 2.42 A. Peak 4258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.15 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 93 - HB3 PRO 58 far 8 83 10 - 3.3-11.2 QD1 LEU 93 - HB3 PRO 358 lone 3 83 25 12 1.5-13.4 ~3269=6, 8.3/2175=3, 3296/152=2, 3296/152=1 QD1 LEU 118 - HB3 PRO 58 far 0 77 0 - 5.3-9.2 QD1 LEU 118 - HB3 PRO 358 far 0 77 0 - 6.3-11.4 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 8.2-10.2 HG LEU 65 - HB3 PRO 358 far 0 68 0 - 8.7-13.8 Violated in 17 structures by 2.13 A. Peak 4260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.28 A increased from 4.03 A): 5 out of 10 assignments used, quality = 0.92: HZ PHE 92 + HB2 PRO 58 OK 57 60 95 100 2.1-5.0 168=59, 2.2/2170=51, 169/2.3=49, 170/1.8=46...(17) QD PHE 92 + HB2 PRO 58 OK 47 100 48 98 3.0-6.7 3.8/168=52, 2.2/2170=51, ~110=40, ~2175=30...(16) HE22 GLN 59 + HB2 PRO 58 OK 39 99 40 98 3.6-7.2 167/3.9=48, ~843=39, 4254/1.8=29, 867/4.9=27...(16) HE22 GLN 59 + HB2 PRO 358 OK 28 99 48 59 1.7-12.3 4254/1.8=18, ~848=13, 167/2172=7, ~846=7...(12) H LEU 96 + HB2 PRO 358 OK 24 93 43 61 1.5-12.5 4254/1.8=13, 2162/3.0=12, 1183=10, ~3341=9...(13) QD PHE 92 - HB2 PRO 358 poor 20 100 20 - 3.2-9.3 H LEU 96 - HB2 PRO 58 far 7 93 8 - 4.2-8.6 HZ PHE 92 - HB2 PRO 358 far 5 60 8 - 3.8-8.9 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 9.5-13.2 HE22 GLN 107 - HB2 PRO 358 far 0 81 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 4261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-3.0 2.3=100 HG2 PRO 58 - HB2 PRO 358 poor 15 68 30 74 1.9-8.9 2.3/2155=15, 1621/2132=14, 4255/1.8=13, ~118=12...(14) HG3 GLU 113 - HB2 PRO 358 far 2 97 3 - 5.0-15.1 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 6.1-9.5 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 6.8-12.4 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.6-13.0 Violated in 0 structures by 0.00 A. Peak 4263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 4272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.91 A): 3 out of 18 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 1.7-3.4 2.5/3123=75, 3.1/3097=44, 3114/2.1=42, 322=38...(32) QB LEU 84 + QD1 LEU 387 OK 42 97 48 90 1.9-7.5 3114/2.1=28, 2938/4186=24, 4248/2431=18, 3008/6.8=18...(23) HB2 LEU 86 + QD1 LEU 87 OK 34 99 35 98 3.7-6.1 3.1/3049=79, 3084/1104=35, ~3052=19, 3114/2.1=18...(18) ?HB3 LEU 73 - QD1 LEU 87 poor 15 26 58 - 2.6-5.8 HB2 LEU 86 - QD1 LEU 387 poor 9 99 35 26 2.4-11.5 3084/3096=10, 6.1/843=7, 7.3/3116=6, 6.9/837=4 HG2 ARG 70 - QD1 LEU 387 far 8 83 10 - 3.0-12.5 QE MET 83 - QD1 LEU 87 far 2 96 3 - 4.3-6.4 HG2 ARG 70 - QD1 LEU 87 far 0 83 0 - 5.1-8.0 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 5.3-12.7 QE MET 83 - QD1 LEU 387 far 0 96 0 - 5.7-9.2 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 6.4-8.9 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 6.5-9.0 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 7.0-13.0 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 7.1-11.0 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 7.1-11.9 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 7.8-11.9 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 4273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.31 A): 3 out of 14 assignments used, quality = 0.93: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.1-2.8 3.0/3097=56, 3128/2.1=53, 3131/3.1=48, 2.5/3117=44...(23) HA ARG 66 + QD1 LEU 87 OK 68 94 78 93 2.2-5.4 4226/2.1=51, 2431=42, 4234/6.6=27, 2430/6.6=24...(14) HA ARG 66 + QD1 LEU 387 OK 27 94 48 60 2.0-9.0 4226/2.1=25, 2431=19, 4226/3116=16, 3131/3.1=6...(8) HA LEU 84 - QD1 LEU 387 poor 19 69 28 - 3.7-7.0 HA LYS 80 - QD1 LEU 387 far 2 99 3 - 4.7-10.5 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 5.0-8.9 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 5.3-7.9 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 6.5-9.1 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 6.7-11.1 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 7.6-11.2 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 8.1-11.2 HA3 GLY 94 - QD1 LEU 387 far 0 99 0 - 8.4-15.7 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 8.7-12.1 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 4274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 5.27 A increased from 4.44 A): 1 out of 4 assignments used, quality = 0.59: HZ PHE 47 + QD1 LEU 87 OK 59 66 93 96 2.6-6.0 321/1123=37, 88/6.3=31, 290/3.1=30, 294/6.6=30...(15) HZ PHE 47 - QD1 LEU 387 far 7 66 10 - 4.6-8.6 HD1 TRP 72 - QD1 LEU 87 far 0 74 0 - 6.0-9.1 HD1 TRP 72 - QD1 LEU 387 far 0 74 0 - 8.7-11.5 Violated in 3 structures by 0.09 A. Peak 4275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.85 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HB3 CYS 69 far 15 100 15 - 4.0-6.0 Violated in 20 structures by 1.36 A. Peak 4276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 4.59 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.97: ?HB3 LEU 73 + HB2 CYS 69 OK 97 100 98 100 2.8-4.9 2559/1.8=98, 2555/3.0=93, 991/4.7=72, 1904/6.0=21...(8) Violated in 6 structures by 0.10 A. Peak 4277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.78 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 72 93 100 78 2.0-3.2 754/1928=33, 1931/2.1=32, 236/4.1=17, 1901/3.1=15...(9) HG LEU 73 - QD1 LEU 373 far 2 97 3 - 3.4-6.7 QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 8.1-10.0 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 9.1-11.9 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 9.1-11.3 QD1 LEU 45 - QD1 LEU 373 far 0 53 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 4279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.14 A): 2 out of 11 assignments used, quality = 0.73: HA LEU 84 + QD1 LEU 73 OK 64 66 98 100 2.0-4.5 4.0/2997=51, 3123/3115=47, 2940=41, 3.0/1081=39...(27) HA LYS 80 + QD1 LEU 73 OK 24 97 28 89 3.1-6.8 1639/1635=47, 2861/2997=45, 2903/1073=28, 2904/1081=19...(8) HA LYS 80 - QD1 LEU 373 poor 16 97 28 59 3.9-10.9 2861/4312=53, 812/2993=4, 284/2939=4, 2904/1081=4 HA LEU 84 - QD1 LEU 373 poor 13 66 20 - 3.7-7.3 HA ARG 66 - QD1 LEU 373 far 5 91 5 - 4.2-10.3 HA ARG 66 - QD1 LEU 73 far 2 91 3 - 4.5-7.9 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 8.4-11.8 HA LEU 45 - QD1 LEU 373 far 0 66 0 - 9.0-14.9 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 9.6-12.2 HA LEU 62 - QD1 LEU 373 far 0 95 0 - 9.6-13.4 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 9.9-11.9 Violated in 1 structures by 0.02 A. Peak 4281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.14 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.5-3.6 2374/2.1=78, 2261=65, 779/2368=50, 2315/2400=43...(33) QD2 LEU 62 + QD1 LEU 365 OK 43 99 48 90 1.7-6.0 2261=25, 4215/149=24, 2317/1170=15, 3228/3230=12...(25) HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 6.8-11.2 QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 6.9-9.6 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 7.8-10.7 HB3 ARG 44 - QD1 LEU 365 far 0 92 0 - 8.4-14.9 Violated in 0 structures by 0.00 A. Peak 4283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.13 A): 3 out of 8 assignments used, quality = 0.63: QB ALA 95 + QD1 LEU 65 OK 36 63 60 96 2.9-5.5 4168=63, 1711/2.1=46, 3232/3230=41, 1722/284=22...(14) QG ARG 66 + QD1 LEU 365 OK 25 99 35 71 2.8-10.8 307/304=54, 4295/2.1=11, 2413=10, 2.5/4286=7...(7) QG ARG 66 + QD1 LEU 65 OK 23 99 25 91 2.8-6.4 942/946=46, 6.7=23, 953/957=22, 6.9/936=21...(14) QB ALA 95 - QD1 LEU 365 far 9 63 15 - 3.8-7.6 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.8-10.3 QG ARG 74 - QD1 LEU 65 far 0 100 0 - 8.8-12.1 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 9.4-12.2 Violated in 3 structures by 0.09 A. Peak 4285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.71: HB3 PHE 92 + QD1 LEU 65 OK 71 71 100 100 1.4-3.5 3.0/3230=72, 2.4/2395=65, 1.8/4286=61, 3233=50...(20) HD3 ARG 66 - QD1 LEU 365 poor 19 96 20 - 2.5-12.6 HD3 ARG 66 - QD1 LEU 65 far 14 96 15 - 1.5-7.6 HB3 PHE 92 - QD1 LEU 365 far 0 71 0 - 5.0-7.5 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 5.2-7.7 HB3 PHE 47 - QD1 LEU 365 far 0 98 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 4286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.42 A increased from 4.16 A): 1 out of 6 assignments used, quality = 0.95: HB2 PHE 92 + QD1 LEU 65 OK 95 97 98 100 1.4-4.5 1.8/4285=84, 3.0/3230=79, 2.4/2395=73, 3234=55...(22) HD2 ARG 66 - QD1 LEU 365 poor 12 76 38 43 2.7-11.6 2.5/4283=22, ~4295=12, 3.2/2427=7, 285/292=5...(6) HD2 ARG 66 - QD1 LEU 65 far 11 76 15 - 2.7-7.0 HB2 PHE 92 - QD1 LEU 365 far 0 97 0 - 5.2-8.6 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.1-8.4 HA CYS 69 - QD1 LEU 365 far 0 100 0 - 8.8-11.7 Violated in 1 structures by 0.00 A. Peak 4287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.12 A increased from 3.47 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.3-4.1 4.0=100 HA LEU 89 + QD1 LEU 65 OK 47 97 60 81 2.6-5.8 3168/4286=36, 3.0/1132=23, 2935/1170=20, 3177/2361=20...(10) HA LEU 65 - QD1 LEU 365 far 0 99 0 - 5.6-8.9 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 6.0-10.2 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 6.4-9.4 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 7.8-11.1 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 4288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.89: HA PHE 92 + QD1 LEU 65 OK 89 89 100 100 1.4-3.6 3230=89, 3.0/4285=44, 3.0/1170=42, 3229/2.1=37...(23) HA PHE 92 - QD1 LEU 365 far 4 89 5 - 4.0-8.3 HA GLU 90 - QD1 LEU 365 far 3 63 5 - 3.4-12.5 HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.0-7.5 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 8.4-11.7 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.7-10.9 Violated in 1 structures by 0.00 A. Peak 4290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 4291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 4292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 4 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.1-2.9 3.1=100 QD1 LEU 93 + QD1 LEU 96 OK 68 78 88 100 2.6-5.2 2.1/3318=91, 3.9/3332=53, 2.1/3265=50, 3.1/3258=32...(12) QD1 LEU 118 + QD1 LEU 96 OK 38 85 53 85 1.6-6.3 5.0/1314=29, 3941/3590=27, 6.2/3951=27, 6.2/1754=25...(10) QG2 ILE 100 + QD1 LEU 96 OK 24 95 25 100 3.9-5.5 3465/2.1=83, 3.2/3468=47, ~3472=39, 3.2/3470=39...(31) QD1 LEU 93 - QD1 LEU 396 far 4 78 5 - 3.3-14.2 QD2 LEU 118 - QD1 LEU 96 far 2 100 3 - 3.7-7.1 HB3 LEU 96 - QD1 LEU 396 far 0 99 0 - 5.0-11.9 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 5.2-10.6 QD1 LEU 118 - QD1 LEU 396 far 0 85 0 - 5.8-13.1 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 5.9-12.7 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.2-9.2 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 4293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.62 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 5.2-9.5 QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 6.6-9.8 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 7.2-11.1 QD2 LEU 86 + QD2 LEU 365 far 0 82 0 - 8.0-11.8 QQG VAL 104 + QD2 LEU 365 far 0 100 0 - 9.5-11.3 QG2 VAL 77 + QD2 LEU 65 far 0 90 0 - 9.7-13.8 QD2 LEU 122 + QD2 LEU 65 far 0 100 0 - 9.8-15.9 QD1 ILE 100 + QD2 LEU 365 far 0 97 0 - 9.9-11.9 Violated in 20 structures by 2.81 A. Peak 4295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.89 A): 1 out of 14 assignments used, quality = 0.49: QB ALA 95 + QD2 LEU 65 OK 49 99 50 100 1.8-5.8 1711=85, 1712/2.1=70, 278/281=61, 2008/2370=35...(18) QG ARG 66 - QD2 LEU 365 poor 15 91 35 48 1.6-12.4 307/303=27, 4283/2.1=11, 2.5/2360=6, 2432/319=5...(7) QG ARG 66 - QD2 LEU 65 far 7 91 8 - 2.9-7.0 QB ALA 95 - QD2 LEU 365 far 0 99 0 - 4.6-7.5 QG ARG 48 - QD2 LEU 65 far 0 95 0 - 5.0-6.8 QG ARG 48 - QD2 LEU 365 far 0 95 0 - 5.3-13.6 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.6-9.5 QG ARG 74 - QD2 LEU 65 far 0 82 0 - 8.6-12.6 HG12 ILE 100 - QD2 LEU 65 far 0 59 0 - 8.7-14.2 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 8.9-11.8 HG2 LYS 80 - QD2 LEU 65 far 0 90 0 - 9.4-17.0 HG LEU 45 - QD2 LEU 365 far 0 98 0 - 9.8-18.4 Violated in 4 structures by 0.31 A. Peak 4296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.53 A): 1 out of 12 assignments used, quality = 0.94: HG2 GLN 91 + QD2 LEU 65 OK 94 100 100 94 1.1-3.5 3214=43, 1.8/3216=30, 3213/2.1=25, 2.5/3217=25...(12) QB ARG 66 - QD2 LEU 365 poor 13 67 20 - 2.2-11.3 HG2 GLN 91 - QD2 LEU 365 far 5 100 5 - 3.3-9.6 QB ARG 66 - QD2 LEU 65 far 2 67 3 - 3.5-6.2 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 4.6-9.4 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 4.8-9.3 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 5.1-12.3 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 6.3-10.9 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 6.6-11.8 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 7.5-11.3 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 8.5-14.3 HG LEU 86 - QD2 LEU 365 far 0 59 0 - 8.9-15.6 Violated in 1 structures by 0.00 A. Peak 4297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.23 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 + QD2 LEU 65 far 0 96 0 - 9.6-13.0 Violated in 20 structures by 8.22 A. Peak 4298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.79 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-3.5 168=100, 3.0/937=55, 3.6/947=36, 2386/303=34...(16) HA LEU 89 - QD2 LEU 65 far 2 82 3 - 4.1-8.0 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 5.2-10.0 HA LEU 89 - QD2 LEU 365 far 0 82 0 - 6.1-11.6 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.1-10.6 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 8.3-13.0 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 9.3-13.1 HD2 PRO 98 - QD2 LEU 65 far 0 86 0 - 9.7-15.1 Violated in 1 structures by 0.01 A. Peak 4299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 + QD2 LEU 65 far 3 62 5 - 4.5-10.1 H LEU 96 + QD2 LEU 365 far 0 62 0 - 7.7-11.7 Violated in 20 structures by 1.91 A. Peak 4301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + QD1 LEU 62 OK 100 100 100 100 1.4-3.3 1619=88, 1618/2.1=57, 3842/3837=32, 2.9/978=30...(25) QB ALA 116 - QD1 LEU 362 poor 11 100 23 51 2.6-5.5 1618/2260=16, 4135/842=15, 1619=11, 1657/2302=6...(10) HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 3.8-11.9 HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 5.0-9.4 Violated in 3 structures by 0.06 A. Peak 4302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 0 out of 9 assignments used, quality = 0.00: HG LEU 96 + QD1 LEU 362 far 7 89 8 - 3.6-10.6 HG2 GLN 91 + QD1 LEU 362 far 6 85 8 - 3.9-11.1 HG LEU 96 + QD1 LEU 62 far 2 89 3 - 4.1-8.8 QB ARG 66 + QD1 LEU 62 far 0 100 0 - 5.1-7.9 QB ARG 66 + QD1 LEU 362 far 0 100 0 - 5.3-8.9 HG2 GLN 91 + QD1 LEU 62 far 0 85 0 - 5.4-8.3 HB3 PRO 109 + QD1 LEU 62 far 0 60 0 - 5.4-8.7 HB3 PRO 109 + QD1 LEU 362 far 0 60 0 - 6.5-11.2 HB2 LEU 122 + QD1 LEU 62 far 0 98 0 - 9.2-13.3 Violated in 20 structures by 1.53 A. Peak 4303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.54 A): 3 out of 22 assignments used, quality = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 97 100 98 100 1.8-3.6 2266/2.1=66, 3792=58, ~3747=31, ~3779=31...(30) QB GLN 59 + QD1 LEU 62 OK 55 95 60 97 3.0-5.1 2.5/2196=37, 4137/1619=31, 3.2/4308=25, ~2198=22...(20) HB3 PRO 58 + QD1 LEU 62 OK 29 78 50 74 2.5-5.2 2138/1619=35, 3.9/4308=22, 4.9/2196=20, 3889/3885=7...(12) QB GLN 59 - QD1 LEU 362 poor 20 95 28 76 1.5-7.7 ~4214=34, ~4218=23, 2.5/2196=13, 2.5/2208=11...(13) HB2 PRO 112 - QD1 LEU 362 far 5 100 5 - 3.6-7.0 HB2 GLU 60 - QD1 LEU 362 far 2 60 3 - 4.1-10.6 HB3 PRO 58 - QD1 LEU 362 far 0 78 0 - 4.2-7.0 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 4.8-7.2 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.4-8.1 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 5.9-12.1 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.9-10.0 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.5-10.0 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 6.7-11.2 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 6.8-11.8 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 6.9-10.9 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 6.9-9.6 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 7.3-15.2 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 7.8-11.0 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.2-13.8 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 8.6-13.3 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.1-11.4 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 4304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.80 A increased from 3.38 A): 2 out of 18 assignments used, quality = 1.00: HA GLU 113 + QD1 LEU 62 OK 95 100 95 100 2.1-3.9 3837=88, 3842/4301=53, 2.9/2307=40, 4156/2.1=34...(25) HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.8-4.0 3.9=89, 779/2.1=78, 3.0/889=52, 145/2.1=40...(21) HA3 GLY 94 - QD1 LEU 362 far 17 99 18 - 2.0-14.0 HA GLU 113 - QD1 LEU 362 far 12 100 13 - 3.4-8.4 HA LEU 62 - QD1 LEU 362 far 9 93 10 - 3.0-8.5 HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 4.4-6.8 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 4.7-9.1 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.5-7.8 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 5.9-9.4 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 6.3-12.5 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 6.9-9.3 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.9-11.0 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 7.1-13.8 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 7.3-10.4 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 7.4-10.1 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 7.8-11.0 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 7.9-11.8 HA VAL 104 - QD1 LEU 362 far 0 100 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 4305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.80 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 90 - QD1 LEU 362 poor 10 92 38 29 3.0-13.4 2.9/4311=7, ~2267=6, 2.5/2276=6, ~2299=5...(6) HA GLU 90 - QD1 LEU 62 far 0 92 0 - 4.7-9.8 HB3 SER 111 - QD1 LEU 62 far 0 60 0 - 6.1-8.7 HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 7.1-10.8 Violated in 16 structures by 2.84 A. Peak 4307 from fc12no.peaks (6.99, 0.48, 25.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 4308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 4.98 A increased from 3.98 A): 1 out of 6 assignments used, quality = 0.81: H GLN 59 + QD1 LEU 62 OK 81 83 98 100 3.1-5.6 2.9/2196=61, 842=51, 838/3.1=47, ~2198=44...(23) H GLN 59 - QD1 LEU 362 poor 19 83 25 94 3.6-7.5 ~4214=62, 2.9/2196=22, 842=18, ~2195=15...(19) H GLU 53 - QD1 LEU 62 far 0 78 0 - 5.6-11.7 H GLU 53 - QD1 LEU 362 far 0 78 0 - 7.0-13.9 H GLN 101 - QD1 LEU 362 far 0 65 0 - 8.2-14.3 H GLN 101 - QD1 LEU 62 far 0 65 0 - 9.1-11.5 Violated in 2 structures by 0.03 A. Peak 4309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 4310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.50: H ALA 115 + QD1 LEU 62 OK 50 100 50 100 3.5-6.2 565/978=56, 1288=50, 1285/4301=50, ~1678=40...(16) H ALA 115 - QD1 LEU 362 far 0 100 0 - 5.7-8.9 H GLY 121 - QD1 LEU 62 far 0 93 0 - 7.5-10.4 H VAL 104 - QD1 LEU 62 far 0 93 0 - 8.7-12.2 H GLY 121 - QD1 LEU 362 far 0 93 0 - 9.1-12.4 H VAL 104 - QD1 LEU 362 far 0 93 0 - 9.2-14.2 Violated in 18 structures by 0.79 A. Peak 4311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 5.25 A increased from 4.42 A): 2 out of 8 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 3.6-5.2 5.1=100 H GLU 90 + QD1 LEU 362 OK 27 76 38 96 3.2-12.3 2.9/4305=91, 411/4.0=18, 2299/2.1=11, 2311/2.1=10...(9) H GLU 90 - QD1 LEU 62 poor 19 76 25 - 5.1-8.9 H ALA 63 - QD1 LEU 362 far 15 100 15 - 1.6-8.3 H HIS 51 - QD1 LEU 62 far 5 100 5 - 5.2-12.5 H HIS 51 - QD1 LEU 362 far 2 100 3 - 5.7-14.6 H THR 56 - QD1 LEU 362 far 0 99 0 - 8.3-13.3 H THR 56 - QD1 LEU 62 far 0 99 0 - 8.5-11.7 Violated in 3 structures by 0.01 A. Peak 4313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 2 out of 16 assignments used, quality = 0.95: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 + QD1 LEU 84 OK 46 60 95 80 1.7-3.2 1636=40, 4.2/3004=18, 1635/2997=10, 1639/2861=9...(13) HB3 ARG 74 - QD1 LEU 84 poor 20 100 20 - 2.1-6.1 HG LEU 87 - QD1 LEU 84 far 10 99 10 - 2.6-5.8 HG LEU 86 - QD1 LEU 384 far 7 100 8 - 2.8-13.1 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 3.5-8.9 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.0-7.2 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 4.3-8.5 QE MET 83 - QD1 LEU 384 far 0 60 0 - 4.8-7.8 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 5.8-9.9 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 7.3-10.8 HB3 GLU 41 - QD1 LEU 384 far 0 99 0 - 8.4-17.6 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 8.9-11.0 QB ARG 48 - QD1 LEU 384 far 0 83 0 - 9.3-15.1 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 9.5-12.6 HB3 GLU 41 - QD1 LEU 84 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 4314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.53 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD1 LEU 84 far 0 93 0 - 7.7-10.5 HG2 PRO 112 + QD1 LEU 384 far 0 93 0 - 9.2-13.0 Violated in 20 structures by 5.36 A. Peak 4315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.09 A): 1 out of 8 assignments used, quality = 0.58: HD3 PRO 75 + QD1 LEU 84 OK 58 100 60 96 1.7-4.5 1.8/3006=54, 2680=37, 2.9/2697=34, 3.6/3007=30...(15) QD ARG 74 - QD1 LEU 84 poor 17 89 33 60 1.4-6.6 5.1/3026=18, 5.9/3006=14, 5.9/2680=13, 7.0/3007=9...(10) HD3 ARG 70 - QD1 LEU 384 far 5 93 5 - 1.2-12.4 HD3 ARG 70 - QD1 LEU 84 far 5 93 5 - 3.6-6.7 HD3 PRO 75 - QD1 LEU 384 far 0 100 0 - 5.3-9.8 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 6.5-15.9 QD ARG 74 - QD1 LEU 384 far 0 89 0 - 6.8-10.7 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 7.5-10.7 Violated in 7 structures by 0.20 A. Peak 4316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 84 far 7 100 8 - 3.6-4.8 HA MET 83 + QD1 LEU 384 far 0 100 0 - 3.9-11.1 Violated in 20 structures by 1.01 A. Peak 4317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 111 + QD1 LEU 84 far 0 100 0 - 9.8-13.3 Violated in 20 structures by 9.02 A. Peak 4318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.52 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 82 + QD1 LEU 84 far 0 100 0 - 5.3-6.8 HA GLN 82 + QD1 LEU 384 far 0 100 0 - 7.4-12.7 HA GLN 91 + QD1 LEU 384 far 0 78 0 - 7.9-15.5 HA LEU 89 + QD1 LEU 84 far 0 96 0 - 8.4-10.2 HA GLN 91 + QD1 LEU 84 far 0 78 0 - 9.7-11.8 HA LEU 89 + QD1 LEU 384 far 0 96 0 - 9.8-12.6 Violated in 20 structures by 2.38 A. Peak 4319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QD1 LEU 84 far 0 87 0 - 5.8-8.5 QD PHE 47 + QD1 LEU 384 far 0 87 0 - 7.6-11.7 Violated in 20 structures by 3.49 A. Peak 4320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 5.46 A increased from 4.37 A): 1 out of 3 assignments used, quality = 0.57: H LEU 87 + QD1 LEU 84 OK 57 60 100 95 4.2-5.6 4.6/3023=58, 1102/3067=40, 1927/2997=36, 7.4/3024=36...(10) H LEU 87 - QD1 LEU 384 poor 8 60 40 33 3.9-10.0 1927/2997=10, 3011/2.3=8, 1102/3067=8, 4.7/3109=7 H ARG 46 - QD1 LEU 84 far 0 100 0 - 9.5-12.3 Violated in 1 structures by 0.01 A. Peak 4321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.47: H ARG 70 + QD1 LEU 84 OK 28 100 30 95 2.9-5.0 3.0/2996=46, 4249/2.3=32, 2607/2574=32, 222/277=28...(14) H LEU 73 + QD1 LEU 84 OK 25 60 48 88 2.3-5.1 4128/1636=41, 4.7/2997=27, 4.6/3026=27, 4.7/3067=25...(11) H ARG 70 - QD1 LEU 384 far 0 100 0 - 4.4-10.0 H LEU 73 - QD1 LEU 384 far 0 60 0 - 5.9-10.8 H GLU 41 - QD1 LEU 384 far 0 100 0 - 9.1-17.5 H GLU 41 - QD1 LEU 84 far 0 100 0 - 9.2-11.4 Violated in 16 structures by 0.64 A. Peak 4322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: H GLN 71 + QD1 LEU 384 far 4 81 5 - 3.3-11.2 H GLN 71 + QD1 LEU 84 far 2 81 3 - 4.5-6.6 Violated in 19 structures by 2.01 A. Peak 4323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: H CYS 69 + QD1 LEU 84 far 2 95 3 - 4.6-7.4 H CYS 69 + QD1 LEU 384 far 0 95 0 - 5.7-11.0 H LEU 65 + QD1 LEU 84 far 0 65 0 - 8.6-11.0 H LEU 65 + QD1 LEU 384 far 0 65 0 - 9.2-13.5 Violated in 20 structures by 2.29 A. Peak 4324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.49 A): 1 out of 10 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 416 far 8 100 8 - 3.6-7.3 HA LEU 89 - QB ALA 416 far 0 97 0 - 4.1-12.0 HA ALA 115 - QB ALA 416 far 0 96 0 - 4.2-10.9 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.7-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.0-7.8 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 6.8-17.0 QA GLY 106 - QB ALA 416 far 0 65 0 - 8.2-17.0 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.3-11.4 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.833 Average number of used assignments : 1.224 Average rank of reference assignment: 1.010 Peaks with increased upper limit : 1287 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.71 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 10 2 8 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 2 0 4 HA PRO 338 4.521 2 0 5 HB2 PRO 338 2.267 2 0 6 HB3 PRO 338 2.079 4 0 6 QG PRO 338 2.045 5 0 6 QD PRO 338 3.927 3 0 9 H GLY 339 8.578 1 0 10 HA2 GLY 339 4.062 1 0 4 HA3 GLY 339 4.211 1 0 4 HA PRO 340 4.693 2 0 7 QB PRO 340 2.736 3 0 10 HG2 PRO 340 2.267 3 0 6 HG3 PRO 340 2.110 2 0 6 HD2 PRO 340 3.845 3 0 7 HD3 PRO 340 3.697 2 0 7 H GLU 341 7.963 9 0 12 HA GLU 341 4.466 2 0 9 HB2 GLU 341 2.051 1 0 6 HB3 GLU 341 1.796 5 0 6 HG2 GLU 341 2.316 0 0 7 HG3 GLU 341 2.194 1 0 7 H ALA 342 7.875 2 0 7 HA ALA 342 4.059 5 0 9 QB ALA 342 1.443 8 0 12 H ALA 343 7.858 4 0 9 HA ALA 343 4.047 7 0 6 QB ALA 343 1.609 10 0 10 H ARG 344 8.426 15 0 12 HA ARG 344 2.733 9 0 11 HB2 ARG 344 1.502 4 0 8 HB3 ARG 344 0.295 5 0 8 HG2 ARG 344 0.604 3 0 15 HG3 ARG 344 -0.750 7 1 15 HD2 ARG 344 3.183 8 0 8 HD3 ARG 344 2.608 9 2 8 HE ARG 344 8.632 6 2 7 H LEU 345 8.111 7 0 9 HA LEU 345 3.763 9 0 9 HB2 LEU 345 1.756 4 0 10 HB3 LEU 345 1.390 3 0 10 HG LEU 345 1.615 2 0 8 QD1 LEU 345 0.818 8 0 11 QD2 LEU 345 0.728 12 0 11 H ARG 346 7.543 8 0 13 HA ARG 346 3.980 6 0 7 QB ARG 346 1.924 3 0 8 QG ARG 346 1.647 1 0 6 QD ARG 346 3.254 3 0 8 H PHE 347 7.650 7 0 11 HA PHE 347 4.429 4 0 10 HB2 PHE 347 3.273 3 0 11 HB3 PHE 347 3.035 9 1 11 QD PHE 347 7.244 18 0 20 QE PHE 347 7.368 18 1 15 HZ PHE 347 7.180 16 1 5 H ARG 348 8.370 11 0 8 HA ARG 348 3.834 9 0 8 QB ARG 348 1.783 5 0 8 QG ARG 348 1.618 6 0 7 QD ARG 348 2.841 8 0 4 HE ARG 348 9.927 6 0 3 H CYS 349 8.028 7 0 8 HA CYS 349 4.529 1 0 5 HB2 CYS 349 3.081 1 0 3 HB3 CYS 349 2.883 1 0 3 H PHE 350 6.894 13 0 6 HA PHE 350 4.141 13 0 5 HB2 PHE 350 3.259 10 0 6 HB3 PHE 350 2.614 11 0 6 QD PHE 350 7.023 17 1 9 QE PHE 350 7.291 20 3 10 H HIS 351 7.725 10 0 5 HA HIS 351 4.724 2 0 5 HD2 HIS 351 7.036 3 0 3 HE1 HIS 351 8.158 8 0 1 H TYR 352 8.296 12 1 6 HA TYR 352 4.101 21 0 7 QE TYR 352 6.541 26 6 24 H GLU 353 8.449 8 0 7 HA GLU 353 4.233 12 0 8 HB2 GLU 353 1.973 9 0 8 HB3 GLU 353 1.791 10 0 8 QG GLU 353 2.152 16 0 8 H GLU 354 8.438 17 0 6 HA GLU 354 3.831 8 0 8 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 12 0 4 H ALA 355 8.401 9 0 9 HA ALA 355 4.279 8 0 3 QB ALA 355 1.433 9 0 6 H THR 356 7.716 8 0 10 HA THR 356 4.253 11 0 4 HB THR 356 4.290 10 0 3 QG2 THR 356 1.283 16 0 13 H GLY 357 7.616 14 0 7 HA2 GLY 357 4.208 3 0 8 HA3 GLY 357 4.423 3 0 8 HA PRO 358 4.609 5 2 9 HG2 PRO 358 2.261 12 2 16 HG3 PRO 358 2.195 7 3 16 HD2 PRO 358 4.091 11 1 16 QB GLN 359 2.109 7 0 9 HG2 GLN 359 2.502 8 1 7 HG3 GLN 359 2.449 8 2 7 H GLU 360 8.578 11 0 11 HA GLU 360 4.223 20 0 12 HB2 GLU 360 2.125 22 0 9 HB3 GLU 360 2.004 10 0 9 HG2 GLU 360 2.406 7 0 11 HG3 GLU 360 2.354 12 0 11 H ALA 361 7.789 12 0 10 HA ALA 361 4.316 19 0 8 HA LEU 362 3.781 17 0 16 HB2 LEU 362 1.753 14 2 14 HB3 LEU 362 1.314 8 3 14 H ALA 363 7.728 14 2 10 HA ALA 363 4.101 4 0 3 QB ALA 363 1.549 12 0 8 H GLN 364 8.129 8 0 9 HA GLN 364 4.120 13 0 10 HB2 GLN 364 2.283 9 0 8 HB3 GLN 364 2.140 27 0 8 HG2 GLN 364 2.726 12 0 14 HG3 GLN 364 2.482 11 0 14 HE21 GLN 364 7.652 13 0 9 HE22 GLN 364 6.870 13 0 9 H LEU 365 8.628 16 0 14 HA LEU 365 3.917 10 0 16 HB2 LEU 365 1.946 11 0 16 HB3 LEU 365 1.349 11 1 16 HG LEU 365 0.976 10 1 9 QD1 LEU 365 0.752 20 4 30 QD2 LEU 365 0.598 23 1 30 H ARG 366 8.675 14 0 13 QB ARG 366 1.861 10 3 10 HD2 ARG 366 3.089 18 1 6 HD3 ARG 366 3.038 18 1 6 H GLU 367 7.387 14 0 10 HA GLU 367 4.212 19 0 7 QB GLU 367 2.121 23 0 7 HG2 GLU 367 2.374 11 0 11 HG3 GLU 367 2.254 10 0 11 H LEU 368 8.514 23 0 13 HA LEU 368 4.067 7 0 13 HB2 LEU 368 2.162 9 0 13 HB3 LEU 368 1.515 9 0 13 HG LEU 368 2.039 8 0 8 QD1 LEU 368 1.047 18 0 18 QD2 LEU 368 0.967 15 0 18 H CYS 369 8.588 7 1 9 HA CYS 369 3.116 9 0 9 HB2 CYS 369 2.601 11 0 11 HB3 CYS 369 2.508 12 0 11 H ARG 370 7.962 9 1 8 HA ARG 370 3.616 7 0 15 QB ARG 370 1.978 13 1 10 HG2 ARG 370 1.745 11 0 8 HG3 ARG 370 1.528 10 1 8 H GLN 371 8.308 15 0 14 HA GLN 371 3.978 10 0 5 QB GLN 371 2.140 10 0 7 HG2 GLN 371 2.706 6 0 8 HG3 GLN 371 2.449 8 0 8 HE21 GLN 371 7.863 6 0 10 HE22 GLN 371 6.725 7 0 10 H TRP 372 7.345 23 1 8 HA TRP 372 4.888 1 0 8 HB2 TRP 372 3.321 6 0 14 HB3 TRP 372 2.763 5 0 14 HD1 TRP 372 7.177 12 0 10 HE3 TRP 372 7.113 9 1 13 HE1 TRP 372 10.324 13 1 4 HZ3 TRP 372 7.099 7 1 12 H LEU 373 7.992 12 0 13 HA LEU 373 3.235 10 0 9 HB2 LEU 373 1.257 10 1 8 HB3 LEU 373 0.972 35 0 8 HG LEU 373 0.790 10 1 9 QD2 LEU 373 -0.640 20 8 35 H ARG 374 8.350 16 1 11 HA ARG 374 4.132 4 0 10 HB2 ARG 374 1.921 10 0 11 HB3 ARG 374 1.798 8 0 11 QG ARG 374 1.586 11 0 10 QD ARG 374 3.195 6 0 6 HA PRO 375 4.349 11 0 6 QB PRO 375 2.088 5 0 9 QG PRO 375 1.986 11 0 8 HD2 PRO 375 3.999 10 0 14 HD3 PRO 375 3.178 13 0 14 H GLU 376 9.829 15 1 12 HA GLU 376 4.193 5 0 5 QB GLU 376 1.990 5 1 6 HG2 GLU 376 2.387 4 0 8 HG3 GLU 376 2.284 7 1 8 H VAL 377 7.781 11 0 11 HA VAL 377 4.425 5 0 7 HB VAL 377 2.191 8 0 5 QG1 VAL 377 0.901 25 1 16 QG2 VAL 377 0.884 16 4 16 H ARG 378 8.027 14 0 10 HA ARG 378 4.631 6 0 8 HB2 ARG 378 1.703 9 0 13 HB3 ARG 378 1.528 8 0 13 HG2 ARG 378 1.769 10 0 6 HG3 ARG 378 1.479 8 0 6 HD2 ARG 378 3.063 22 0 6 HD3 ARG 378 2.772 9 0 6 H SER 379 8.542 15 0 7 HA SER 379 4.445 1 0 6 HB2 SER 379 4.445 1 0 8 HB3 SER 379 3.996 4 0 8 H LYS 380 9.093 10 0 13 HA LYS 380 3.790 13 0 11 HB2 LYS 380 1.873 10 0 11 HB3 LYS 380 1.498 10 0 11 HG2 LYS 380 1.622 4 0 9 HG3 LYS 380 1.168 7 0 9 QD LYS 380 1.742 9 0 9 HE2 LYS 380 3.081 11 0 8 HE3 LYS 380 2.984 10 0 8 H GLU 381 8.707 15 0 12 HA GLU 381 3.833 8 0 9 HB2 GLU 381 2.013 16 0 5 HB3 GLU 381 1.939 15 0 5 HG2 GLU 381 2.417 8 0 6 HG3 GLU 381 2.220 4 0 6 H GLN 382 7.849 13 0 11 HA GLN 382 3.952 17 0 6 QB GLN 382 1.998 2 0 6 QG GLN 382 2.445 12 0 6 H MET 383 8.241 17 0 14 HA MET 383 3.662 11 0 8 HB2 MET 383 2.220 11 0 13 HB3 MET 383 1.664 11 0 13 HG2 MET 383 2.595 12 0 14 HG3 MET 383 2.149 10 0 14 QE MET 383 1.774 25 0 20 H LEU 384 8.048 8 0 14 HA LEU 384 3.763 11 3 15 HG LEU 384 1.819 5 1 4 QD1 LEU 384 0.738 26 1 32 H GLU 385 7.872 16 1 11 HA GLU 385 4.073 6 0 8 QB GLU 385 2.122 5 0 7 HG2 GLU 385 2.390 8 0 7 HG3 GLU 385 2.259 4 0 7 H LEU 386 7.190 20 1 15 HA LEU 386 4.190 17 0 6 HB2 LEU 386 1.765 8 0 7 HB3 LEU 386 1.338 9 1 7 HG LEU 386 1.806 13 1 10 QD1 LEU 386 0.667 15 1 26 QD2 LEU 386 0.888 16 1 26 H LEU 387 7.569 15 3 19 HA LEU 387 4.495 5 2 10 HB2 LEU 387 2.327 10 1 15 HB3 LEU 387 1.690 5 1 15 H VAL 388 8.961 17 2 11 HA VAL 388 3.716 15 2 13 HB VAL 388 2.323 8 0 12 QG1 VAL 388 0.905 33 3 35 QG2 VAL 388 1.112 22 3 35 H LEU 389 8.509 20 1 10 HA LEU 389 3.935 15 1 20 HB2 LEU 389 2.266 8 0 16 HB3 LEU 389 1.333 8 0 16 HG LEU 389 1.732 7 0 8 QD1 LEU 389 0.814 16 0 15 QD2 LEU 389 0.736 16 0 15 H GLU 390 7.747 17 0 8 HA GLU 390 4.037 3 0 4 QB GLU 390 2.471 6 0 5 QG GLU 390 2.139 2 0 3 QB GLN 391 1.685 4 2 10 HE21 GLN 391 6.673 7 0 3 HE22 GLN 391 6.443 4 0 3 HA PHE 392 3.992 11 2 10 HB2 PHE 392 3.102 6 1 12 HB3 PHE 392 3.051 13 1 12 HZ PHE 392 6.891 15 2 15 H LEU 393 8.134 15 1 12 HA LEU 393 3.752 12 0 13 HB2 LEU 393 1.930 9 0 7 HB3 LEU 393 1.369 7 0 7 HG LEU 393 1.996 10 0 5 QD1 LEU 393 0.933 15 2 17 QD2 LEU 393 0.796 16 1 17 H GLY 394 7.775 16 1 8 HA2 GLY 394 3.757 5 0 3 HA3 GLY 394 3.788 5 0 3 HA ALA 395 4.497 1 0 3 H LEU 396 6.934 14 1 11 HG LEU 396 1.874 8 3 13 QD1 LEU 396 0.540 21 6 32 QD2 LEU 396 -0.073 24 8 32 HA PRO 397 4.765 6 0 6 HB2 PRO 397 2.582 11 0 11 HB3 PRO 397 2.034 4 0 11 HG2 PRO 397 2.284 12 0 14 HG3 PRO 397 2.099 9 0 14 HD2 PRO 397 3.818 10 1 19 HD3 PRO 397 3.236 14 0 19 HA PRO 398 4.161 16 0 9 HB2 PRO 398 2.399 6 0 6 HB3 PRO 398 1.988 11 0 6 HG2 PRO 398 2.187 6 0 7 HG3 PRO 398 2.101 14 0 7 HD2 PRO 398 3.897 2 0 10 HD3 PRO 398 3.835 10 0 10 H GLU 399 9.547 8 0 11 HA GLU 399 4.151 7 0 4 QB GLU 399 2.045 9 0 7 QG GLU 399 2.338 12 0 13 H ILE 400 7.361 20 0 15 HA ILE 400 4.010 7 0 14 HB ILE 400 1.815 15 0 12 QG2 ILE 400 0.898 15 0 20 HG12 ILE 400 1.577 10 0 18 HG13 ILE 400 1.165 11 0 18 QD1 ILE 400 0.878 19 0 22 H GLN 401 8.498 20 0 12 HA GLN 401 3.561 13 0 14 HB2 GLN 401 2.056 15 0 9 HB3 GLN 401 1.950 15 0 9 HG2 GLN 401 2.374 15 0 12 HG3 GLN 401 2.052 13 0 12 HE21 GLN 401 7.621 14 2 8 HE22 GLN 401 6.714 12 2 8 H ALA 402 8.082 8 0 8 HA ALA 402 4.132 6 0 4 QB ALA 402 1.446 10 0 3 H ARG 403 7.356 16 0 12 HA ARG 403 4.182 10 0 7 HB2 ARG 403 1.995 4 0 12 HB3 ARG 403 1.916 5 0 12 HG2 ARG 403 1.833 10 0 9 HG3 ARG 403 1.744 9 0 9 QD ARG 403 3.244 5 0 8 H VAL 404 7.966 13 0 11 HA VAL 404 3.797 11 0 15 HB VAL 404 1.965 11 0 13 QQG VAL 404 0.870 16 0 38 H GLN 405 8.577 9 0 10 HA GLN 405 3.973 3 0 7 QB GLN 405 2.094 5 0 9 QG GLN 405 2.400 15 0 5 HE21 GLN 405 7.257 8 0 8 HE22 GLN 405 6.696 7 0 8 H GLY 406 8.067 5 0 5 QA GLY 406 3.951 10 0 4 H GLN 407 7.462 7 0 12 HA GLN 407 4.327 10 0 4 QB GLN 407 2.299 6 0 14 QG GLN 407 2.438 4 0 11 HE21 GLN 407 7.486 10 0 12 HE22 GLN 407 6.899 8 0 12 H ARG 408 8.017 10 0 10 HA ARG 408 4.315 10 0 8 HB2 ARG 408 1.764 2 0 6 HB3 ARG 408 1.710 3 0 6 QG ARG 408 1.528 7 0 6 HD2 ARG 408 3.271 4 0 5 HD3 ARG 408 3.145 4 0 5 HA PRO 409 4.462 7 0 9 HB2 PRO 409 1.990 14 0 17 HB3 PRO 409 1.886 8 0 17 HG2 PRO 409 2.105 7 0 11 HG3 PRO 409 1.749 6 0 11 HD2 PRO 409 3.661 8 0 14 HD3 PRO 409 3.599 8 0 14 H GLY 410 8.920 14 0 11 HA2 GLY 410 3.819 7 0 3 HA3 GLY 410 4.280 4 0 3 H SER 411 7.454 16 0 13 HA SER 411 5.020 5 0 8 HB2 SER 411 4.309 7 0 10 HB3 SER 411 3.993 8 0 10 HA PRO 412 3.979 16 2 13 HB2 PRO 412 2.097 15 1 20 HB3 PRO 412 1.908 9 2 20 HG2 PRO 412 2.536 15 0 17 HG3 PRO 412 1.822 13 0 17 HD2 PRO 412 4.133 11 0 16 HD3 PRO 412 3.806 12 0 16 H GLU 413 8.930 18 0 15 HA GLU 413 3.798 27 2 11 HB2 GLU 413 2.016 15 0 6 HB3 GLU 413 1.918 15 0 6 HG2 GLU 413 2.465 12 2 7 HG3 GLU 413 2.224 10 2 7 H GLU 414 7.829 10 0 9 HA GLU 414 4.087 16 0 9 QB GLU 414 2.113 10 0 12 HG2 GLU 414 2.390 8 0 13 HG3 GLU 414 2.270 13 0 13 H ALA 415 7.947 16 0 11 HA ALA 415 3.936 19 0 13 QB ALA 415 1.405 26 0 21 H ALA 416 8.507 23 0 10 HA ALA 416 3.924 21 2 13 QB ALA 416 1.247 25 7 24 H ALA 417 7.760 17 0 10 HA ALA 417 4.241 12 0 7 QB ALA 417 1.522 10 0 6 H LEU 418 7.833 13 0 12 HA LEU 418 4.192 7 0 10 HB2 LEU 418 2.120 6 0 18 HB3 LEU 418 1.466 6 0 18 HG LEU 418 1.934 8 0 14 QD1 LEU 418 0.930 15 0 34 QD2 LEU 418 0.913 13 0 34 H VAL 419 7.903 16 0 16 HA VAL 419 3.487 10 0 11 HB VAL 419 2.270 7 0 11 QG1 VAL 419 1.094 17 0 43 QG2 VAL 419 0.982 21 0 43 H ASP 420 8.391 11 0 9 HA ASP 420 4.562 2 0 9 HB2 ASP 420 2.804 9 0 13 HB3 ASP 420 2.719 10 0 13 H GLY 421 7.966 13 0 7 QA GLY 421 3.976 11 0 2 H LEU 422 7.645 12 0 10 HA LEU 422 4.310 6 0 7 HB2 LEU 422 1.848 6 0 9 HB3 LEU 422 1.569 5 0 9 HG LEU 422 1.934 8 0 8 QD1 LEU 422 0.867 10 0 33 QD2 LEU 422 0.866 13 0 33 H ARG 423 7.804 12 0 13 HA ARG 423 4.326 5 0 9 QB ARG 423 1.973 5 0 7 HG2 ARG 423 1.822 12 0 7 HG3 ARG 423 1.753 12 0 7 QD ARG 423 3.322 11 0 8 H ARG 424 8.002 5 0 10 HA ARG 424 4.366 2 0 5 HB2 ARG 424 1.897 3 0 6 HB3 ARG 424 1.799 0 0 6 QG ARG 424 1.680 1 0 6 QD ARG 424 3.221 2 0 3 H GLU 425 8.249 4 0 9 HA GLU 425 4.588 3 0 6 HB2 GLU 425 2.058 8 0 6 HB3 GLU 425 1.935 8 0 6 QG GLU 425 2.304 7 0 6 HA PRO 426 4.437 4 0 6 HB2 PRO 426 2.312 3 0 6 HB3 PRO 426 1.981 8 0 6 QG PRO 426 2.067 2 0 6 HD2 PRO 426 3.822 3 0 9 HD3 PRO 426 3.732 0 0 9 H GLY 427 8.491 1 0 6 QA GLY 427 3.967 0 0 3 H GLY 428 7.940 1 0 3 QA GLY 428 3.838 0 0 2 Peaks: selected : 5367 with assignment : 4923 without assignment : 444 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 4331 with unique assignment : 3191 with short-range assignment |i-j|<=1: 2904 with medium-range assignment 1<|i-j|<5 : 710 with long-range assignment |i-j|>=5: 717 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 498 with compatible reference assignment : 644 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 3684