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 1.6-4.3 1789=86, 2.1/1928=85, 3.1/753=70, 2.1/1936=61...(25) QD2 LEU 73 - H LEU 373 far 0 100 0 - 5.6-8.9 Violated in 2 structures by 0.01 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 3.3-3.6 3.6=100 HA ARG 48 - H GLU 367 poor 11 73 40 39 3.5-20.4 2001/963=31, 3.4/1988=4, 2.5/1994=3, 4.3/1982=3 HA GLU 81 - H GLU 367 far 0 76 0 - 5.4-17.0 HA LEU 62 - H GLU 67 far 0 60 0 - 5.6-6.8 HA GLU 81 - H GLU 67 far 0 76 0 - 6.3-16.1 HA LYS 80 - H GLU 367 far 0 83 0 - 7.5-16.2 HA ARG 66 - H GLU 367 far 0 97 0 - 7.6-11.0 HA GLU 113 - H GLU 67 far 0 96 0 - 7.8-15.1 HD3 PRO 112 - H GLU 367 far 0 100 0 - 8.1-16.1 HD3 PRO 112 - H GLU 67 far 0 100 0 - 8.3-13.1 HA LYS 80 - H GLU 67 far 0 83 0 - 8.3-13.9 HA ARG 48 - H GLU 67 far 0 73 0 - 8.7-10.6 HA GLU 113 - H GLU 367 far 0 96 0 - 9.0-16.1 HA LEU 62 - H GLU 367 far 0 60 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 2.9-3.4 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 6 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 404 far 0 72 0 - 6.8-24.3 HA ALA 95 - H VAL 404 far 0 66 0 - 8.1-17.6 HA PRO 109 - H VAL 104 far 0 72 0 - 8.3-11.8 HA LEU 87 - H GLU 41 far 0 89 0 - 9.8-14.8 HA ALA 95 - H VAL 104 far 0 66 0 - 9.9-12.8 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 = 0.90: H ARG 44 + H ALA 43 OK 90 92 100 98 2.2-2.9 123=66, 716/2.9=60, 160/129=30, 579/4.6=28...(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 2.4-3.1 124=91, 4.6/710=40, 125/127=34, 130/128=34...(19) H GLN 64 - H ARG 344 far 0 100 0 - 9.9-22.4 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 2.2-2.9 121=91, 1654/722=56, 129/128=30, 4.6/579=24...(17) H ALA 42 + H ARG 44 OK 39 97 45 89 3.8-4.4 579=42, 3.6/128=42, 4.6/121=31, 5.8/722=23...(7) HE21 GLN 71 - H ARG 344 far 0 100 0 - 5.8-22.3 HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.2-9.1 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 2.4-3.1 122=78, 715/4.6=35, 160/130=32, 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 1 assignment used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.2-2.9 126=98, 665/685=46, 664/684=35, 667/687=34...(17) 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 2.2-2.9 125=86, 685/665=42, 684/664=32, 687/667=31...(16) H GLN 64 - H ARG 346 far 0 78 0 - 9.4-22.7 Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.92: H ARG 44 + H ARG 46 OK 92 92 100 100 3.7-4.5 3.0/663=65, 4.6/126=61, 3.6/1576=45, 3.6/1653=38...(19) Violated in 0 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.89: HA GLU 41 + H ARG 44 OK 89 99 100 90 3.0-4.0 130/124=40, 3.6/579=39, 129/121=39, 52/647=28...(7) HA LEU 87 - H ARG 44 far 0 78 0 - 6.7-11.6 HA ALA 95 - H GLU 354 far 0 53 0 - 7.1-17.7 HA ALA 95 - H GLU 54 far 0 53 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.7-4.9 160/121=65, 5.0/698=57, 5.3/740=43, 6.9=30...(9) HA LEU 87 - H ALA 43 far 0 93 0 - 9.1-14.1 Violated in 6 structures by 0.03 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 = 0.86: HA GLU 41 + H LEU 45 OK 86 100 100 86 2.4-4.7 160/124=66, 5.4/680=25, 650/7.8=20, 129/8.0=18...(6) HA LEU 87 - H LEU 45 far 0 65 0 - 7.6-12.1 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 1 assignment used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 2.1-3.8 4.6=82, 2.4/674=81, 2.4/675=80, 101/3.0=75...(13) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 100 2.1-2.7 136=91, 4.1/674=44, 4.1/675=43, 4.3/131=36...(12) H ARG 74 - H PHE 47 far 0 63 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 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 7 assignments used, quality = 0.87: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 33 80 43 97 4.2-5.0 3.6/121=56, 2.9/579=49, 5.0/716=39, 5.4/160=31...(11) HA LEU 96 - H GLU 54 far 0 95 0 - 5.3-7.6 HA LEU 68 - H ARG 44 far 0 72 0 - 5.9-7.9 HA2 GLY 39 - H ARG 44 far 0 78 0 - 6.5-7.4 HA LEU 68 - H ARG 344 far 0 72 0 - 8.0-20.5 HA LEU 96 - H GLU 354 far 0 95 0 - 8.2-14.9 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, 763/747=37, 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 2.1-2.7 132=99, 674/4.1=47, 675/4.1=46, 131/4.3=38...(12) HE21 GLN 64 - H ARG 348 far 0 100 0 - 7.7-22.9 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 1.6-3.5 4.3=100 QD PHE 47 - H ARG 348 far 0 99 0 - 8.6-16.7 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, 747/763=33, 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 2.1-3.0 141=100, 4.4/761=32, 773/760=31, 770/3.6=30...(10) HE22 GLN 64 - H CYS 349 far 0 78 0 - 6.0-23.5 HE22 GLN 64 - H CYS 49 far 0 78 0 - 8.1-12.1 QD PHE 92 - H CYS 49 far 0 71 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A): 1 out of 5 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.5-4.6 4.5=100 H ALA 63 - H PHE 350 far 10 100 10 - 4.0-19.9 H ALA 63 - H PHE 50 far 0 100 0 - 8.6-10.8 H GLU 90 - H PHE 50 far 0 76 0 - 8.8-11.9 H HIS 51 - H PHE 350 far 0 100 0 - 9.9-21.2 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 2.1-3.0 139=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 5 assignments used, quality = 0.99: QD PHE 50 + H HIS 51 OK 97 97 100 100 1.5-3.2 75=87, 81/796=71, 2.5/781=57, 278/787=31...(11) HD2 HIS 51 + H HIS 51 OK 51 100 55 94 3.5-5.1 4.0/782=49, 4.0/784=48, 320=42, 69/6.3=22...(9) QE PHE 92 - H HIS 351 far 0 92 0 - 5.8-14.0 QE PHE 92 - H HIS 51 far 0 92 0 - 6.9-11.2 QD PHE 50 - H HIS 351 far 0 97 0 - 9.0-16.4 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 4.5-4.6 4.5=100 HE22 GLN 64 - H HIS 351 far 4 78 5 - 5.1-20.3 HE22 GLN 64 - H HIS 51 far 2 78 3 - 5.1-7.2 HE22 GLN 59 - H HIS 351 far 0 81 0 - 5.5-19.5 QD PHE 92 - H HIS 51 far 0 71 0 - 6.9-10.3 HZ PHE 92 - H HIS 351 far 0 100 0 - 7.3-17.0 QD PHE 92 - H HIS 351 far 0 71 0 - 7.4-12.7 HE22 GLN 59 - H HIS 51 far 0 81 0 - 8.4-16.1 HZ PHE 92 - H HIS 51 far 0 100 0 - 9.2-13.1 H PHE 50 - H HIS 351 far 0 100 0 - 9.9-21.2 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 - 9.0-19.5 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 2.9-3.3 3.6=100 HA CYS 49 - H PHE 350 far 0 100 0 - 9.2-23.9 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 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 - 8.7-18.4 HA ALA 61 + H ARG 48 far 0 99 0 - 8.9-11.0 Violated in 20 structures by 4.44 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 3.3-4.4 4.6=100 H THR 56 - H TYR 352 far 0 95 0 - 5.5-17.4 H ALA 63 - H TYR 352 far 0 100 0 - 5.9-17.5 H THR 56 - H TYR 52 far 0 95 0 - 6.9-8.1 H ALA 63 - H TYR 52 far 0 100 0 - 8.2-10.5 H HIS 51 - H TYR 352 far 0 100 0 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.6-4.1 2.1/791=90, 62=80, 41/2.9=73, 150/4.6=39...(12) QD TYR 52 - H TYR 352 far 0 92 0 - 5.3-11.9 Violated in 0 structures by 0.00 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.9-3.0 41/2073=80, 4.8=77, 2088/801=49, 62/4.6=46...(13) QD TYR 52 - H GLU 353 far 0 99 0 - 6.6-12.4 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 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 99 100 100 99 2.0-4.5 69/2.9=74, 4.6/151=66, 5.9=51, 320/4.6=44...(8) QD PHE 50 + H TYR 52 OK 92 92 100 100 3.0-5.0 278/1727=74, 75/4.6=51, ~2071=49, 5.9/151=45...(13) QE PHE 92 - H TYR 352 far 5 97 5 - 5.0-10.7 QE PHE 92 - H TYR 52 far 0 97 0 - 6.1-9.0 QD PHE 50 - H TYR 352 far 0 92 0 - 7.7-14.8 HD2 HIS 51 - H TYR 352 far 0 100 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: H THR 56 + H ALA 55 OK 100 100 100 100 2.1-2.7 154=96, 1707/2.9=65, 813/3.6=37, 4.0/812=35...(13) H THR 56 - H ALA 355 far 0 100 0 - 8.4-18.3 H HIS 51 - H ALA 55 far 0 100 0 - 9.0-10.7 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 2.1-2.7 153=100, 2.9/1707=66, 3.6/813=38, 812/4.0=36...(13) H ASP 120 - H THR 356 far 0 97 0 - 7.1-17.2 H ALA 55 - H THR 356 far 0 100 0 - 8.4-18.3 H ASP 120 - H THR 56 far 0 97 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 5 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 95 100 100 95 3.4-3.5 3.6=61, 2.1/1707=50, 2.9/153=35, ~2106=17...(9) HB THR 56 + H THR 56 OK 92 97 100 95 2.4-2.9 110/3.0=52, 2.1/818=44, 2119=44, ~704=20...(10) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 HA THR 56 - H THR 356 far 0 65 0 - 7.9-17.9 HA ALA 55 - H THR 356 far 0 100 0 - 8.9-18.4 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 2.8-2.9 2.9=100 HA GLU 53 + H ALA 55 OK 50 60 95 88 3.4-4.3 3.0/810=33, 721/4.6=26, 5.3/808=22, 3905=19...(10) HB THR 56 - H ALA 55 far 0 63 0 - 4.2-4.9 HA THR 56 - H ALA 55 far 0 98 0 - 4.9-5.3 HA ALA 117 - H ALA 355 far 0 81 0 - 5.9-18.1 HA ALA 55 - H ALA 355 far 0 89 0 - 6.7-18.4 HA THR 56 - H ALA 355 far 0 98 0 - 6.9-18.4 HA GLU 53 - H ALA 355 far 0 60 0 - 6.9-18.5 HB THR 56 - H ALA 355 far 0 63 0 - 9.3-19.6 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 2.3-2.4 2.9=100 HA3 GLY 57 - H GLY 357 far 0 92 0 - 8.7-11.6 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 = 1.00: H GLU 54 + H GLY 57 OK 99 100 100 99 4.1-5.1 3.0/821=81, 4.4/825=43, 5.8/826=38, 4.8/823=34...(11) H GLU 53 + H GLY 57 OK 94 98 100 95 3.1-4.8 5.6/821=45, 4.4/823=37, 2120/4.4=30, 6.6/400=30...(10) H GLU 54 - H GLY 357 far 2 100 3 - 5.2-15.3 H GLU 53 - H GLY 357 far 0 98 0 - 6.5-15.5 Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 4.03 A increased from 3.80 A): 1 out of 4 assignments used, quality = 0.72: HA GLU 41 + H ARG 44 OK 72 79 100 92 3.0-4.0 3.6/579=46, 129/121=43, 130/124=42, 52/54=27...(7) HA LEU 87 - H ARG 44 far 0 60 0 - 6.7-11.6 HA ALA 95 - H GLU 354 far 0 76 0 - 7.1-17.7 HA ALA 95 - H GLU 54 far 0 76 0 - 8.5-10.6 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 4.4-5.3 877/2.9=75, 173/162=72, 884/839=70, 883/838=62...(20) H LEU 93 + H GLN 359 OK 28 100 38 75 4.1-16.3 1173/8218=32, 2215/3.0=13, 440/164=12, 1661/8135=12...(15) H LEU 62 - H GLN 359 far 5 97 5 - 5.5-9.3 H LEU 93 - H GLN 59 far 0 100 0 - 6.5-10.8 H GLN 64 - H GLN 59 far 0 100 0 - 8.0-9.1 HE1 HIS 51 - H GLN 359 far 0 65 0 - 9.2-18.0 H GLN 64 - H GLN 359 far 0 100 0 - 9.8-13.0 Violated in 1 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.49 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.97: H ALA 61 + H GLN 59 OK 97 98 100 99 3.8-4.6 172/4.7=59, 872/3.5=58, 173/161=35, 6.5/837=33...(17) H GLY 94 - H GLN 359 poor 7 76 38 23 2.9-17.3 4.5/161=9, 4.7/163=4, 7.8/164=3, 1181/3358=3...(7) H ALA 61 - H GLN 359 far 0 98 0 - 5.1-9.5 H GLY 94 - H GLN 59 far 0 76 0 - 7.9-11.6 H ARG 123 - H GLN 59 far 0 99 0 - 8.4-11.9 Violated in 2 structures by 0.01 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 11 assignments used, quality = 0.99: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.6-4.6 165=82, 3.5/835=76, 3.9/837=76, 1.7/167=52...(21) HE21 GLN 59 + H GLN 359 OK 31 98 38 85 3.6-7.7 850/8135=37, 1.7/167=19, 165=15, 848/3.9=15...(19) H ALA 95 - H GLN 359 poor 13 95 40 35 1.2-15.6 439/161=7, 4.6/164=5, 7.2/3365=4, 6.3/3367=4...(11) HE21 GLN 101 - H GLN 359 poor 12 99 35 35 4.1-18.1 1198/3365=7, 481=6, 1.7/482=4, 1202/3352=3...(12) H GLY 57 - H GLN 59 far 0 97 0 - 5.4-7.6 H LEU 122 - H GLN 59 far 0 87 0 - 7.2-11.1 H GLY 57 - H GLN 359 far 0 97 0 - 7.4-11.8 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.6-9.3 H ALA 95 - H GLN 59 far 0 95 0 - 7.6-9.8 HE21 GLN 101 - H GLN 59 far 0 99 0 - 9.0-12.1 HE21 GLN 64 - H GLN 359 far 0 71 0 - 9.2-13.1 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 8 assignments used, quality = 0.99: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.5-4.1 3.5/835=78, 3.9/837=78, 1.7/165=74, 167=61...(21) HE22 GLN 59 + H GLN 359 OK 41 97 45 93 3.0-8.5 856/8135=46, 8254/3.9=33, 167=22, 1.7/163=16...(23) QD PHE 92 + H GLN 359 OK 39 99 45 87 1.9-11.0 2308/8218=43, 1656/8135=15, 2.2/133=15, 8254/3.9=14...(25) H LEU 96 + H GLN 359 OK 24 97 43 59 1.3-15.9 8254/3.9=20, 1183/3.9=10, 2162/2164=10, 3.8/3365=9...(12) QD PHE 92 + H GLN 59 OK 20 99 23 90 4.7-6.6 2.2/133=28, 2298/839=25, 186/161=21, 147/8218=19...(16) H LEU 96 - H GLN 59 far 0 97 0 - 6.6-9.7 H PHE 50 - H GLN 359 far 0 60 0 - 8.9-20.0 HE22 GLN 107 - H GLN 59 far 0 73 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 1 out of 7 assignments used, quality = 0.99: H GLN 59 + HE21 GLN 59 OK 99 100 100 100 1.6-4.6 835/3.5=68, 837/3.9=68, 163=50, 167/1.7=46...(19) H GLN 59 - HE21 GLN 359 poor 18 100 25 74 3.6-7.7 167/1.7=17, 163=16, 3.9/848=13, 8308/852=11...(17) H ALA 116 - HE21 GLN 59 far 5 97 5 - 4.2-7.8 H ALA 116 - HE21 GLN 359 far 0 97 0 - 5.0-12.3 H GLN 101 - HE21 GLN 359 far 0 100 0 - 5.9-18.8 H LEU 89 - HE21 GLN 359 far 0 95 0 - 8.7-17.6 H GLN 101 - HE21 GLN 59 far 0 100 0 - 9.8-14.1 Violated in 1 structures by 0.01 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 H ALA 95 - HE22 GLN 359 far 0 99 0 - 3.9-17.6 H GLY 57 - HE22 GLN 59 far 0 100 0 - 4.1-11.3 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 5.1-8.4 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 5.3-20.0 H GLY 57 - HE22 GLN 359 far 0 100 0 - 7.1-12.7 H LEU 122 - HE22 GLN 59 far 0 71 0 - 7.2-11.9 H ALA 95 - HE22 GLN 59 far 0 99 0 - 8.1-13.0 H LEU 122 - HE22 GLN 359 far 0 71 0 - 8.6-17.1 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 3 out of 7 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.5-4.1 835/3.5=72, 837/3.9=72, 165/1.7=69, 2219/3.5=46...(21) H GLN 59 + HE22 GLN 359 OK 36 100 43 84 3.0-8.5 3.9/8254=28, 164=15, 163/1.7=15, 2.9/867=14...(23) H ALA 116 + HE22 GLN 359 OK 23 97 30 78 3.8-13.8 2.9/856=21, ~2206=14, ~1622=13, ~850=13...(17) H ALA 116 - HE22 GLN 59 far 0 97 0 - 5.4-7.7 H GLN 101 - HE22 GLN 359 far 0 100 0 - 6.3-19.5 H LEU 89 - HE22 GLN 359 far 0 95 0 - 7.1-18.8 H GLN 101 - HE22 GLN 59 far 0 100 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 359 far 5 92 5 - 1.7-12.2 H LEU 96 - HE21 GLN 359 far 0 100 0 - 3.8-17.2 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 5.1-8.4 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 5.3-8.7 H LEU 96 - HE21 GLN 59 far 0 100 0 - 7.8-11.7 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 2 out of 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 34 100 53 64 3.3-9.8 1625/8135=45, 2.3/2176=13, 2.3/2172=9, 110/133=7...(7) 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 3.2-5.8 3.7/834=83, 3.7/832=80, 1.8/831=68, 5.6/836=64...(8) HA3 GLY 57 - H GLN 359 far 0 92 0 - 6.5-10.4 Violated in 3 structures by 0.02 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 4.1-4.7 175=93, 177/172=74, 877/3.6=57, 882/1671=51...(16) H LEU 93 - H GLU 360 far 0 65 0 - 5.5-17.5 H GLN 64 - H GLU 60 far 0 78 0 - 5.9-7.2 H LEU 62 - H GLU 360 far 0 95 0 - 6.2-9.4 H LEU 93 - H GLU 60 far 0 65 0 - 7.5-12.2 H GLN 64 - H GLU 360 far 0 78 0 - 9.0-12.1 Violated in 4 structures by 0.08 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 2.7-3.1 174=87, 4.1/862=33, 4.1/2250=30, 173/175=26...(13) H GLY 94 - H GLU 360 far 0 78 0 - 4.0-18.3 H ALA 61 - H GLU 360 far 0 99 0 - 5.3-9.7 H GLY 94 - H GLU 60 far 0 78 0 - 9.0-11.9 H ARG 123 - H GLU 60 far 0 99 0 - 9.7-14.7 Violated in 3 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 2.3-2.8 177=91, 882/2.9=55, 176/178=35, 175/172=29...(20) H GLN 64 - H ALA 61 far 0 100 0 - 4.7-5.4 H LEU 93 - H ALA 361 far 0 98 0 - 5.0-15.2 H LEU 93 - H ALA 61 far 0 98 0 - 5.7-9.5 H LEU 62 - H ALA 361 far 0 100 0 - 6.6-9.5 H GLN 64 - H ALA 361 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.7-3.1 172=99, 862/4.1=36, 2250/4.1=34, 175/173=29...(13) H GLU 60 - H ALA 361 far 0 100 0 - 5.3-9.7 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 4.1-4.7 171=91, 172/173=81, 3.6/877=60, 1671/882=56...(16) H GLU 60 - H LEU 362 far 0 98 0 - 6.2-9.4 H CYS 69 - H LEU 62 far 0 100 0 - 9.5-10.8 Violated in 4 structures by 0.08 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 9 assignments used, quality = 0.96: H ALA 63 + H LEU 62 OK 96 100 100 96 2.2-2.9 179=50, 899/883=40, 178/173=32, 901/885=28...(16) H HIS 51 - H LEU 362 far 0 99 0 - 5.5-17.2 H HIS 51 - H LEU 62 far 0 99 0 - 5.6-10.5 H ALA 117 - H LEU 62 far 0 60 0 - 6.2-10.3 H GLU 90 - H LEU 362 far 0 90 0 - 6.3-15.9 H ALA 63 - H LEU 362 far 0 100 0 - 6.6-9.6 H GLU 90 - H LEU 62 far 0 90 0 - 7.7-11.4 H ALA 117 - H LEU 362 far 0 60 0 - 7.9-12.9 H THR 56 - H LEU 62 far 0 92 0 - 9.2-10.9 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 2.3-2.8 173=84, 2.9/882=50, 178/176=31, 172/175=25...(19) H GLY 94 - H LEU 362 poor 9 92 35 28 1.8-15.7 8217/4.8=18, 422=5, 432/186=3, 435/3242=2 H ALA 61 - H LEU 362 far 0 100 0 - 6.6-9.5 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; 4.14 A increased from 3.31 A): 1 out of 4 assignments used, quality = 0.95: H ALA 61 + H ALA 63 OK 95 99 100 96 3.7-4.1 173/176=72, 3.6/389=54, 6.7/899=23, 6.7/901=22...(9) H GLY 94 - H ALA 363 far 14 78 18 - 4.0-18.0 H ALA 61 - H ALA 363 far 0 99 0 - 7.3-10.7 H GLY 94 - H ALA 63 far 0 78 0 - 8.7-10.7 Violated in 0 structures by 0.00 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 2.2-2.9 176=72, 883/899=31, 173/178=25, 885/901=21...(16) H GLN 64 + H ALA 63 OK 95 99 100 95 2.0-2.8 180=69, 911/900=43, 201/202=18, 907/895=18...(18) H LEU 93 - H ALA 363 far 0 97 0 - 5.4-16.7 H LEU 62 - H ALA 363 far 0 100 0 - 6.6-9.6 H LEU 93 - H ALA 63 far 0 97 0 - 6.6-10.3 H GLN 64 - H ALA 363 far 0 99 0 - 8.5-11.7 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 8 assignments used, quality = 0.95: H ALA 63 + H GLN 64 OK 95 99 100 96 2.0-2.8 900/911=54, 179=49, 202/201=28, 895/907=24...(18) H HIS 51 - H GLN 364 far 0 97 0 - 6.4-19.2 H HIS 51 - H GLN 64 far 0 97 0 - 6.5-9.3 H GLU 90 - H GLN 364 far 0 97 0 - 7.3-18.1 H ALA 117 - H GLN 364 far 0 73 0 - 8.3-16.8 H ALA 63 - H GLN 364 far 0 99 0 - 8.5-11.7 H ALA 117 - H GLN 64 far 0 73 0 - 9.2-15.1 H GLU 90 - H GLN 64 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 5 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.0-3.3 201=75, 931/909=33, 4.3/910=31, 2352/908=29...(19) H ARG 66 - H GLN 64 far 3 65 5 - 3.5-5.0 H LEU 65 - H GLN 364 far 0 83 0 - 8.0-13.0 H ARG 66 - H GLN 364 far 0 65 0 - 8.3-12.3 HE ARG 44 - H GLN 364 far 0 90 0 - 9.8-24.0 Violated in 3 structures by 0.01 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 H PHE 50 - HE21 GLN 364 far 0 68 0 - 4.2-21.1 H PHE 50 - HE21 GLN 64 far 0 68 0 - 6.9-10.0 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 8.4-16.0 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 9.1-12.5 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 2 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H PHE 47 - HE22 GLN 364 far 0 99 0 - 9.5-23.2 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: HB THR 56 + HE22 GLN 64 far 7 97 8 - 4.8-6.5 HA THR 56 + HE22 GLN 64 far 0 65 0 - 6.1-7.8 HB2 SER 111 + HE22 GLN 364 far 0 60 0 - 6.4-22.1 Violated in 20 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 4 assignments used, quality = 0.61: HA ALA 61 + HE21 GLN 64 OK 61 63 98 100 1.9-5.2 2349/3.5=68, 2329/912=66, 2330/4.6=48, 5.9/916=41...(11) HB THR 56 - HE21 GLN 64 far 7 100 8 - 5.1-6.4 HB2 SER 111 - HE21 GLN 364 far 0 81 0 - 6.6-20.5 HA ALA 61 - HE21 GLN 364 far 0 63 0 - 7.6-14.6 Violated in 1 structures by 0.03 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.85 A increased from 4.57 A): 2 out of 6 assignments used, quality = 0.97: QD PHE 92 + H LEU 62 OK 95 96 100 99 1.0-5.0 2.2/187=54, 1852/3.0=52, 147/4.4=43, 2395/887=42...(20) QD PHE 92 + H LEU 362 OK 39 96 50 82 3.0-8.8 147/4.8=17, 2395/887=16, 1852/3.0=14, 106=14...(21) HE22 GLN 59 - H LEU 62 poor 18 90 20 - 4.4-7.7 HE22 GLN 59 - H LEU 362 far 11 90 13 - 3.1-11.0 H LEU 96 - H LEU 362 far 2 100 3 - 5.1-15.6 H LEU 96 - H LEU 62 far 2 100 3 - 5.4-8.6 Violated in 1 structures by 0.01 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 5.24 A increased from 4.66 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 92 + H LEU 62 OK 96 99 98 100 1.8-5.6 158/3.6=77, 166/4.4=67, 2.2/186=59, 110/875=48...(22) QE PHE 92 + H LEU 362 OK 22 99 28 82 4.2-8.0 2.2/186=25, 2302/4.8=16, 111/2215=15, 166/888=15...(19) HD2 HIS 51 - H LEU 362 far 0 83 0 - 7.6-18.1 HD2 HIS 51 - H LEU 62 far 0 83 0 - 8.7-12.2 Violated in 1 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 = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.1-4.0 2339/912=77, 908/3.5=74, 1697/917=61, 909/4.6=59...(16) H LEU 62 - HE21 GLN 64 far 7 97 8 - 4.6-6.8 HE1 HIS 51 - HE21 GLN 364 far 0 65 0 - 8.4-22.1 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 9.1-11.6 H LEU 93 - HE21 GLN 364 far 0 100 0 - 9.2-20.1 H LEU 62 - HE21 GLN 364 far 0 97 0 - 9.9-12.8 H LEU 93 - HE21 GLN 64 far 0 100 0 - 10.0-13.6 Violated in 1 structures by 0.02 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 7 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.9-10.0 H GLN 82 - HE22 GLN 371 far 0 81 0 - 8.0-22.6 H ALA 42 - HE22 GLN 71 far 0 100 0 - 8.1-12.3 H ALA 42 - HE22 GLN 371 far 0 100 0 - 8.3-25.9 H ALA 43 - HE22 GLN 371 far 0 96 0 - 8.6-23.6 H GLU 85 - HE22 GLN 371 far 0 100 0 - 8.7-19.8 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 7.4-12.5 HB3 SER 79 + HE22 GLN 371 far 0 87 0 - 9.2-24.2 Violated in 20 structures by 7.10 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 - 4.6-7.6 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 7.5-11.2 HB3 SER 79 + HE21 GLN 371 far 0 81 0 - 8.7-22.5 HA ALA 43 + HE21 GLN 371 far 0 57 0 - 8.9-21.9 HD2 PRO 75 + HE21 GLN 371 far 0 87 0 - 9.8-19.7 Violated in 20 structures by 1.87 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 2.7-3.1 225=99, 3.9/275=44, 2622/271=28, 5.1/272=25...(12) HZ2 TRP 72 - H GLN 371 far 12 93 13 - 2.5-18.7 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 6.5-9.9 QE PHE 47 - H GLN 371 far 0 87 0 - 6.6-15.6 QE PHE 47 - H GLN 71 far 0 87 0 - 6.8-8.0 H TRP 72 - H GLN 371 far 0 100 0 - 8.1-14.9 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 99 2.5-3.2 198=84, 986/2544=34, 984/4.7=32, 6.0/989=22...(15) H LEU 65 - H ARG 70 far 0 63 0 - 7.0-8.8 H CYS 69 - H ARG 370 far 0 96 0 - 8.8-12.7 H GLY 39 - H ARG 70 far 0 78 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 5.36 A increased from 4.29 A): 3 out of 8 assignments used, quality = 1.00: H GLU 67 + H ARG 70 OK 98 99 100 98 4.2-5.4 3.0/196=85, 199/194=39, 217/7.9=31, 2531/7.8=26...(11) QE PHE 47 + H ARG 70 OK 73 95 78 100 4.9-6.0 2.2/97=74, 91/194=73, 311/4.7=63, 312/4.7=39...(12) HZ2 TRP 72 + H ARG 370 OK 32 89 48 75 1.6-17.0 2602/2597=53, 2601/6.0=45, 186/4.7=2 HH2 TRP 72 - H ARG 70 far 11 90 13 - 5.1-7.4 QE PHE 47 - H ARG 370 far 5 95 5 - 5.2-13.7 HH2 TRP 72 - H ARG 370 lone 4 90 48 10 3.0-16.0 205/8321=5, 205/990=2, 200/4.7=2 HZ2 TRP 72 - H ARG 70 far 2 89 3 - 5.5-8.8 H GLU 67 - H ARG 370 far 0 99 0 - 7.9-13.3 Violated in 0 structures by 0.00 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.40 A increased from 4.14 A): 1 out of 5 assignments used, quality = 0.91: HA GLU 67 + H ARG 70 OK 91 97 100 93 3.5-4.9 220/222=46, 2591/2597=35, 2596/4.9=30, 2593/6.1=28...(10) HA GLU 67 - H ARG 370 far 0 97 0 - 6.8-14.1 HA LEU 86 - H ARG 70 far 0 96 0 - 8.9-10.9 HA LEU 86 - H ARG 370 far 0 96 0 - 9.4-16.9 HA GLU 76 - H ARG 370 far 0 98 0 - 9.8-15.3 Violated in 3 structures by 0.06 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 2.5-2.7 3.0=100 HA ARG 70 - H ARG 370 far 0 99 0 - 6.3-11.7 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 2.5-3.2 194=90, 4.7/986=37, 4.7/984=35, 989/6.0=22...(15) H LEU 73 - H CYS 69 far 0 89 0 - 5.4-6.4 H ARG 70 - H CYS 369 far 0 95 0 - 8.8-12.7 H LEU 73 - H CYS 369 far 0 89 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.13 A increased from 3.89 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + H CYS 69 OK 97 99 100 97 3.0-4.3 963/959=60, 3.6/8158=46, 2531/4.7=33, 951/6.6=24...(13) QE PHE 47 + H CYS 69 OK 94 95 100 100 3.2-4.2 91=85, 2.2/200=67, 311/986=49, 316/8235=42...(12) HZ2 TRP 72 - H CYS 369 far 11 89 13 - 3.4-16.5 HH2 TRP 72 - H CYS 369 far 9 90 10 - 4.4-15.2 HZ2 TRP 72 - H CYS 69 far 4 89 5 - 4.2-8.9 QE PHE 47 - H CYS 369 far 0 95 0 - 4.9-12.3 HH2 TRP 72 - H CYS 69 far 0 90 0 - 5.4-7.4 H GLU 67 - H CYS 369 far 0 99 0 - 6.7-14.4 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 1.7-3.4 2.2/91=72, 96=68, 301/4.1=51, 2511/4.7=44...(11) QD PHE 47 - H CYS 369 far 0 90 0 - 6.5-12.7 Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.0-3.3 181=83, 909/931=43, 908/2352=34, 180/202=34...(19) H LEU 62 - H LEU 65 far 0 93 0 - 4.2-5.8 H LEU 93 - H LEU 65 far 0 100 0 - 7.4-10.5 H LEU 62 - H LEU 365 far 0 93 0 - 7.8-11.8 H GLN 64 - H LEU 365 far 0 100 0 - 8.0-13.0 H LEU 93 - H LEU 365 far 0 100 0 - 8.2-16.0 H LEU 45 - H LEU 365 far 0 76 0 - 9.5-21.5 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 7 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.3-4.5 180/201=78, 2.9/934=58, 895/2340=39, 5.1/2315=37...(14) H HIS 51 - H LEU 65 far 0 89 0 - 6.3-9.2 H ALA 63 - H LEU 365 far 0 93 0 - 6.8-13.6 H GLU 90 - H LEU 365 far 0 100 0 - 7.4-16.1 H GLU 90 - H LEU 65 far 0 100 0 - 8.1-10.3 H HIS 51 - H LEU 365 far 0 89 0 - 8.5-17.9 H ALA 117 - H LEU 65 far 0 87 0 - 9.9-15.0 Violated in 1 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.92 A increased from 3.93 A): 2 out of 10 assignments used, quality = 0.95: HA LEU 62 + H LEU 65 OK 92 92 100 100 2.7-5.0 3.6/202=66, 779/2315=61, 2368/936=54, 2369/937=51...(15) HA ARG 66 + H LEU 65 OK 42 100 43 98 5.1-5.6 6.4=46, 6.1/930=45, 6.1/933=44, 6.3/937=40...(12) HA GLU 113 - H LEU 65 far 0 100 0 - 6.0-13.2 HA GLU 113 - H LEU 365 far 0 100 0 - 6.3-15.3 HA LEU 62 - H LEU 365 far 0 92 0 - 7.7-10.9 HA3 GLY 94 - H LEU 365 far 0 99 0 - 7.8-19.2 HD3 PRO 112 - H LEU 65 far 0 97 0 - 8.6-11.3 HD3 PRO 112 - H LEU 365 far 0 97 0 - 8.9-14.9 HA ARG 66 - H LEU 365 far 0 100 0 - 9.2-12.0 HA3 GLY 94 - H LEU 65 far 0 99 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 9 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.2-3.5 3.6=100 HA ALA 63 + H LEU 65 OK 57 97 60 99 3.5-5.4 3.6/201=60, 3.0/202=50, 2.1/934=50, 213/4.6=40...(16) HA PHE 50 - H LEU 65 far 0 60 0 - 4.9-8.7 HA ALA 63 - H LEU 365 far 0 97 0 - 5.1-15.3 HA TYR 52 - H LEU 65 far 0 97 0 - 7.7-9.8 HA PHE 50 - H LEU 365 far 0 60 0 - 7.8-18.4 HD2 PRO 112 - H LEU 365 far 0 81 0 - 7.8-16.0 HD2 PRO 112 - H LEU 65 far 0 81 0 - 8.1-12.5 HA GLN 64 - H LEU 365 far 0 99 0 - 8.9-14.1 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 2.6-2.8 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 7.1-9.7 HA LEU 65 - H LEU 365 far 0 99 0 - 7.4-13.4 HA LEU 89 - H LEU 365 far 0 97 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.86: HA ALA 61 + H LEU 65 OK 86 90 95 100 3.0-5.0 3665=80, 2349/2352=57, 2330/931=55, 2329/2340=48...(11) HB2 SER 111 - H LEU 365 far 0 98 0 - 8.7-17.9 HB2 SER 111 - H LEU 65 far 0 98 0 - 9.0-14.5 HA ALA 61 - H LEU 365 far 0 90 0 - 9.7-12.9 Violated in 2 structures by 0.11 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 5.12 A increased from 4.31 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + H ARG 66 OK 100 100 100 100 3.5-5.0 3.6/213=82, 181/4.6=72, 2390/943=37, 2389/4.2=30...(15) H LEU 62 - H ARG 66 far 7 93 8 - 5.3-6.9 H LEU 93 - H ARG 66 far 0 100 0 - 7.8-10.9 H LEU 93 - H ARG 366 far 0 100 0 - 8.1-16.4 H GLN 64 - H ARG 366 far 0 100 0 - 8.3-12.3 H LEU 62 - H ARG 366 far 0 93 0 - 8.5-11.1 H LEU 45 - H ARG 366 far 0 76 0 - 8.8-21.7 Violated in 3 structures by 0.03 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.56 A increased from 3.35 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.5-3.4 210=96, 952/941=56, 953/942=39, 954/943=23...(18) QE PHE 47 + H ARG 66 OK 49 83 65 91 3.3-4.7 315/943=30, 316/944=30, 2397/946=28, 319/4.9=23...(11) QE PHE 47 - H ARG 366 poor 8 83 40 26 2.4-13.1 2437/3.1=8, 2432/4.3=6, 308/2439=5, 2436/2441=4...(6) HH2 TRP 72 - H ARG 366 far 0 98 0 - 4.2-16.2 HZ2 TRP 72 - H ARG 366 far 0 73 0 - 5.2-17.7 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 6.9-11.8 HH2 TRP 72 - H ARG 66 far 0 98 0 - 7.1-9.6 H GLU 67 - H ARG 366 far 0 100 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.60 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.98: H ARG 66 + H GLU 67 OK 98 99 100 99 2.5-3.4 209=63, 941/952=56, 942/953=39, 943/954=23...(18) H ARG 66 - H GLU 367 far 0 99 0 - 8.9-12.0 Violated in 3 structures by 0.00 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 39 92 48 88 3.3-4.5 4.8/213=28, 2368/946=26, 3.9/948=22, 2369/4.9=19...(13) HA GLU 113 - H ARG 66 far 0 100 0 - 6.3-12.1 HA ARG 66 - H ARG 366 far 0 100 0 - 6.3-9.7 HD3 PRO 112 - H ARG 66 far 0 97 0 - 6.5-9.8 HA LEU 62 - H ARG 366 far 0 92 0 - 7.0-10.1 HA GLU 113 - H ARG 366 far 0 100 0 - 8.0-13.9 HD3 PRO 112 - H ARG 366 far 0 97 0 - 8.2-13.6 HA LYS 80 - H ARG 66 far 0 99 0 - 8.6-13.6 HA3 GLY 94 - H ARG 366 far 0 99 0 - 8.8-20.2 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.5-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 5.9-8.8 HA LEU 65 - H ARG 366 far 0 93 0 - 6.8-13.7 HA LEU 89 - H ARG 366 far 0 100 0 - 7.8-13.5 HA GLN 59 - H ARG 66 far 0 73 0 - 8.1-9.0 HA GLN 59 - H ARG 366 far 0 73 0 - 8.8-13.1 HA GLN 82 - H ARG 66 far 0 81 0 - 9.6-14.8 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 7 assignments used, quality = 0.27: HA ALA 63 + H ARG 66 OK 27 100 30 90 3.5-4.9 2319=40, 3.6/208=31, 2418/942=20, 2422/2441=19...(12) HA GLN 64 - H ARG 66 far 2 90 3 - 4.1-5.2 HA ALA 63 - H ARG 366 far 0 100 0 - 5.3-13.6 HD2 PRO 112 - H ARG 66 far 0 60 0 - 6.0-10.7 HD2 PRO 112 - H ARG 366 far 0 60 0 - 7.7-14.6 HA ARG 74 - H ARG 66 far 0 63 0 - 9.2-12.2 HA GLN 64 - H ARG 366 far 0 90 0 - 9.4-13.4 Violated in 18 structures by 0.75 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 4.40 A increased from 3.70 A): 2 out of 8 assignments used, quality = 0.95: HA GLN 64 + H GLU 67 OK 93 99 100 94 3.3-4.5 2454/2472=39, 2453/2468=36, 2466/951=34, 6.8/210=26...(12) HA ALA 63 + H GLU 67 OK 29 97 35 85 4.1-5.5 213/210=63, 2422/949=25, 2418/4.5=23, 2421/6.0=22...(6) HA ALA 63 - H GLU 367 far 0 97 0 - 6.8-14.8 HD2 PRO 112 - H GLU 67 far 0 81 0 - 7.2-13.9 HD2 PRO 112 - H GLU 367 far 0 81 0 - 7.2-16.8 HA ARG 74 - H GLU 67 far 0 83 0 - 8.7-11.1 HA PHE 50 - H GLU 67 far 0 60 0 - 9.1-11.6 HA PHE 50 - H GLU 367 far 0 60 0 - 9.2-21.5 Violated in 2 structures by 0.01 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.7-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.3-10.4 HA LEU 86 - H GLU 367 far 0 100 0 - 8.7-18.3 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.83: H LEU 68 + H GLU 67 OK 83 85 100 98 2.1-3.0 963=80, 4.0/951=45, 2477/2472=27, 2476/2468=21...(14) H LEU 89 - H GLU 67 far 0 73 0 - 7.2-10.5 H LEU 89 - H GLU 367 far 0 73 0 - 7.2-14.6 H LEU 68 - H GLU 367 far 0 85 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.9 2.9=100 HA CYS 69 - H CYS 369 far 0 97 0 - 8.3-13.1 HB2 PHE 92 - H CYS 69 far 0 73 0 - 8.9-12.0 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 2.6-2.8 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 4.6-7.1 HD2 PRO 75 - H GLN 371 far 0 99 0 - 5.9-16.3 HA ARG 46 - H GLN 71 far 0 97 0 - 9.1-12.2 HB3 SER 79 - H GLN 371 far 0 100 0 - 9.3-18.6 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.95 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 99 3.3-4.6 2481=65, 196/222=65, 5.4/2516=45, 2591/273=41...(10) HA3 GLY 39 - H GLN 71 far 0 90 0 - 7.1-11.7 HA GLU 76 - H GLN 371 far 0 100 0 - 7.4-15.8 HA GLU 76 - H GLN 71 far 0 100 0 - 8.3-12.6 HA GLU 67 - H GLN 371 far 0 89 0 - 8.4-15.5 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 - 7.7-12.7 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 96 2.5-3.5 3.3/276=51, 4.6=44, 4.9/285=23, 196/220=22...(16) H LEU 73 - H GLN 71 far 0 89 0 - 4.3-4.9 H LEU 73 - H GLN 371 far 0 89 0 - 6.8-15.2 H GLU 41 - H GLN 371 far 0 96 0 - 7.5-23.2 H GLU 41 - H GLN 71 far 0 96 0 - 7.9-11.0 H ARG 70 - H GLN 371 far 0 95 0 - 8.5-13.1 Violated in 2 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.0-3.0 224=100, 3453/3.2=60, 243/4.3=49, 454/453=47...(20) H ARG 103 - H GLU 99 far 0 98 0 - 5.2-6.6 H ARG 103 - H GLU 399 far 0 98 0 - 6.8-21.9 H ILE 100 - H GLU 399 far 0 100 0 - 7.7-19.1 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 2.0-3.0 223=74, 3.2/3453=50, 1192/243=40, 453/454=37...(19) H GLU 99 - H ARG 103 far 0 99 0 - 5.2-6.6 H GLU 99 - H ARG 403 far 0 99 0 - 6.8-21.9 H GLU 99 - H ILE 400 far 0 100 0 - 7.7-19.1 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 4 assignments used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.7-3.1 193=94, 275/3.9=42, 271/2622=26, 272/5.1=24...(12) H TYR 52 - H ILE 100 far 0 73 0 - 7.5-12.0 H GLN 71 - H TRP 372 far 0 99 0 - 8.1-14.9 H TYR 52 - H ARG 103 far 0 78 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 17 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 88 93 100 95 1.5-2.4 315=66, 750/228=30, 289/291=23, 2646/3.9=18...(15) H VAL 104 + H ARG 103 OK 85 88 100 97 2.3-2.6 486=70, 3.6/239=29, 3569/3568=26, 4.7/3566=21...(17) H ARG 70 - H TRP 72 far 0 90 0 - 3.8-4.4 H GLY 121 - H ILE 400 far 0 83 0 - 5.1-18.9 H GLY 121 - H ARG 403 far 0 88 0 - 5.4-21.9 H ARG 124 - H ILE 100 far 0 60 0 - 5.4-9.9 H VAL 104 - H ILE 100 far 0 83 0 - 5.4-6.0 H ARG 124 - H ARG 103 far 0 65 0 - 5.5-11.9 H GLU 41 - H TRP 72 far 0 92 0 - 6.7-8.6 H VAL 104 - H ILE 400 far 0 83 0 - 7.5-19.3 H GLY 121 - H ILE 100 far 0 83 0 - 7.9-11.6 H ARG 124 - H ILE 400 far 0 60 0 - 8.3-19.4 H GLY 121 - H ARG 103 far 0 88 0 - 8.3-10.9 H ARG 70 - H TRP 372 far 0 90 0 - 8.3-14.1 H LEU 73 - H TRP 372 far 0 93 0 - 8.5-12.8 H ARG 124 - H ARG 403 far 0 65 0 - 8.8-23.3 H GLU 41 - H TRP 372 far 0 92 0 - 9.1-20.8 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 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 - 9.2-15.3 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.97: HB3 TRP 72 + H TRP 72 OK 97 100 100 97 2.3-3.6 2640=69, 750/315=42, 2633/1652=29, 2553/247=24...(17) HD3 ARG 78 - H TRP 72 far 0 100 0 - 6.6-11.7 HB2 ASP 37 - H TRP 72 far 0 71 0 - 7.2-10.1 HB3 TRP 72 - H TRP 372 far 0 100 0 - 7.7-15.2 QB TYR 52 - H ILE 100 far 0 75 0 - 7.7-8.7 QB TYR 52 - H ARG 103 far 0 80 0 - 9.9-11.7 Violated in 1 structures by 0.01 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.99 A increased from 3.36 A): 1 out of 6 assignments used, quality = 1.00: HB2 TRP 72 + H TRP 72 OK 100 100 100 100 2.4-3.9 3.9=100 QD ARG 123 - H ILE 100 poor 12 90 28 47 3.3-9.3 2729/4.9=37, 4028/3419=7, ~3549=5, ~3548=4 QD ARG 123 - H ARG 403 far 2 94 3 - 4.6-19.2 QD ARG 123 - H ILE 400 far 0 90 0 - 4.9-15.6 QD ARG 123 - H ARG 103 far 0 94 0 - 5.2-10.5 HB2 TRP 72 - H TRP 372 far 0 100 0 - 6.8-16.5 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 8 assignments used, quality = 0.96: H ALA 102 + H ARG 103 OK 96 98 100 98 2.1-2.9 458=81, 2.9/242=48, ~3558=14, 3.6/244=14...(18) H ALA 102 - H ILE 100 far 0 96 0 - 3.8-4.7 H GLY 106 - H ARG 103 far 0 99 0 - 4.8-5.2 H LEU 84 - H TRP 72 far 0 63 0 - 6.6-9.7 H GLY 106 - H ILE 400 far 0 97 0 - 8.4-22.9 H LEU 84 - H TRP 372 far 0 63 0 - 8.8-14.0 H ALA 102 - H ILE 400 far 0 96 0 - 9.0-21.0 H GLY 106 - H ILE 100 far 0 97 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 13 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 99 1.8-2.2 454=84, 474/3.0=34, 3494/3495=21, 3493/3492=20...(20) H GLN 101 - H ARG 103 far 2 92 3 - 3.4-4.0 H LEU 68 - H TRP 72 far 0 90 0 - 6.6-7.8 H GLY 127 - H ARG 103 far 0 79 0 - 7.0-16.8 H GLY 127 - H ILE 100 far 0 83 0 - 7.3-17.1 H GLN 59 - H ILE 400 far 0 83 0 - 8.4-16.4 H GLN 101 - H ARG 403 far 0 92 0 - 8.8-21.4 H GLY 127 - H ILE 400 far 0 83 0 - 8.8-23.7 H ALA 116 - H ILE 400 far 0 100 0 - 9.0-16.6 H ALA 116 - H ARG 403 far 0 98 0 - 9.4-18.7 H GLN 59 - H ILE 100 far 0 83 0 - 9.4-13.2 H GLN 101 - H ILE 400 far 0 95 0 - 9.4-18.4 H ALA 116 - H ARG 103 far 0 98 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.32 A increased from 2.95 A): 4 out of 37 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 1.8-3.1 1674=60, 1617/3.0=54, 2.1/3495=51, 3.2/233=46...(20) QD1 ILE 100 + H ILE 100 OK 87 97 90 100 1.2-3.7 2.1/233=61, 2.1/3492=52, 3488=50, 3.0/1674=41...(23) QQG VAL 104 + H ARG 103 OK 80 81 100 99 3.0-3.7 3.2/486=50, 1586/3.6=28, 1211/458=27, 4.5/239=26...(22) QD1 LEU 122 + H ARG 103 OK 34 75 55 83 3.2-4.8 3994=25, 726/486=19, 3559/3.0=19, 3543/3568=18...(15) QD2 LEU 122 - H ARG 103 poor 18 73 25 - 3.2-6.5 QD1 LEU 122 - H ILE 400 far 4 78 5 - 2.7-14.3 QD2 LEU 118 - H ARG 403 far 4 70 5 - 3.0-17.8 QD2 LEU 122 - H ILE 400 far 2 76 3 - 3.3-13.9 QD2 LEU 122 - H ILE 100 far 2 76 3 - 3.4-8.2 HB3 LEU 96 - H ILE 100 far 2 60 3 - 3.9-7.1 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.0-5.3 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.1-6.7 QD2 LEU 118 - H ILE 400 far 0 73 0 - 4.2-15.9 QD1 ILE 100 - H ARG 103 far 0 94 0 - 4.2-6.6 QG2 VAL 77 - H TRP 72 far 0 89 0 - 4.2-6.4 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.4-5.7 QG1 VAL 77 - H TRP 72 far 0 83 0 - 5.1-6.6 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.3-9.2 QG2 ILE 100 - H ILE 400 far 0 98 0 - 5.5-12.4 QD1 ILE 100 - H ILE 400 far 0 97 0 - 5.6-11.6 QD2 LEU 86 - H TRP 72 far 0 90 0 - 5.6-9.5 QQG VAL 104 - H ILE 400 far 0 85 0 - 5.6-13.9 QD2 LEU 118 - H ARG 103 far 0 70 0 - 6.5-9.3 QD1 LEU 122 - H ARG 403 far 0 75 0 - 6.6-17.7 QG1 VAL 77 - H TRP 372 far 0 83 0 - 6.9-10.3 QD2 LEU 122 - H ARG 403 far 0 73 0 - 6.9-17.3 QG2 ILE 100 - H ARG 403 far 0 96 0 - 7.0-15.5 QD1 ILE 100 - H ARG 403 far 0 94 0 - 7.2-13.9 QQG VAL 104 - H ARG 403 far 0 81 0 - 7.7-16.7 QG2 VAL 77 - H TRP 372 far 0 89 0 - 8.0-11.5 QD2 LEU 86 - H TRP 372 far 0 90 0 - 8.4-12.6 HB3 LEU 96 - H ILE 400 far 0 60 0 - 8.5-15.8 QD2 LEU 118 - H ILE 100 far 0 73 0 - 8.6-11.1 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.2-10.6 HB3 LEU 96 - H ARG 403 far 0 57 0 - 9.5-18.7 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 1.5-2.8 3490=70, 1.8/3492=62, 2.1/3488=49, 2.9/3495=48...(19) ?HB3 LEU 73 - H TRP 72 far 9 85 10 - 4.0-4.7 HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.4-6.3 HG3 LYS 80 - H TRP 372 far 0 89 0 - 6.1-18.3 HG3 LYS 80 - H TRP 72 far 0 89 0 - 6.5-11.1 HG13 ILE 100 - H ILE 400 far 0 100 0 - 8.4-15.8 HG13 ILE 100 - H ARG 403 far 0 98 0 - 9.3-18.8 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.25: QD1 LEU 96 + H ILE 100 OK 25 92 28 100 4.5-6.3 1140/454=48, 3468/3492=46, 3463/3495=43, 2.1/284=40...(22) QD1 LEU 96 - H ARG 103 far 2 89 3 - 5.1-6.1 QD1 LEU 96 - H ILE 400 far 0 92 0 - 7.3-14.5 QD1 LEU 96 - H ARG 403 far 0 89 0 - 9.6-17.2 Violated in 20 structures by 1.30 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 1 out of 25 assignments used, quality = 0.54: HG2 ARG 103 + H ARG 103 OK 54 87 65 96 1.9-3.9 2.9/3566=34, 2.9/3568=32, 1.8/3562=26, 3564=25...(16) HB3 ARG 74 - H TRP 72 far 4 71 5 - 3.5-6.2 HB ILE 100 - H ILE 100 far 2 100 3 - 3.4-3.7 HG2 ARG 123 - H ILE 100 far 0 100 0 - 3.8-11.1 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.0-7.3 HB ILE 100 - H ARG 103 far 0 99 0 - 4.2-5.4 HG LEU 84 - H TRP 72 far 0 90 0 - 4.9-9.0 HB ILE 100 - H ILE 400 far 0 100 0 - 5.8-15.9 HG LEU 84 - H TRP 372 far 0 90 0 - 6.2-14.8 HG2 ARG 123 - H ARG 403 far 0 98 0 - 6.3-21.4 HG LEU 87 - H TRP 72 far 0 87 0 - 6.7-8.2 HG2 ARG 123 - H ARG 103 far 0 98 0 - 6.7-11.4 HB3 ARG 124 - H ARG 103 far 0 83 0 - 7.3-15.0 HG2 ARG 123 - H ILE 400 far 0 100 0 - 7.3-17.6 HG LEU 87 - H TRP 372 far 0 87 0 - 7.3-12.8 HB3 ARG 124 - H ILE 100 far 0 87 0 - 7.6-12.4 HB3 ARG 124 - H ARG 403 far 0 83 0 - 8.0-26.2 HG LEU 86 - H TRP 72 far 0 84 0 - 8.1-12.5 HB3 GLU 41 - H TRP 372 far 0 67 0 - 8.2-23.0 HB3 GLU 53 - H ILE 100 far 0 68 0 - 8.4-13.3 HB3 ARG 74 - H TRP 372 far 0 71 0 - 8.4-15.6 HB ILE 100 - H ARG 403 far 0 99 0 - 8.8-18.9 HG2 ARG 103 - H ILE 400 far 0 90 0 - 8.9-20.0 HG LEU 86 - H TRP 372 far 0 84 0 - 9.0-17.2 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.6-11.2 Violated in 10 structures by 0.35 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.73 A increased from 3.14 A): 3 out of 16 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 1.6-3.7 3492=94, 1.8/233=80, 2.1/3488=55, 2.9/3495=55...(21) QG ARG 74 + H TRP 72 OK 54 89 70 86 2.8-5.1 286/193=41, 4.3/291=33, 1265/2671=29, 2655/6.8=16...(10) QB ALA 43 + H TRP 72 OK 43 51 95 88 2.6-4.4 1652=41, 1632/3.0=37, 1628/3.9=27, 2633/3.9=19...(8) ?HB3 LEU 73 - H TRP 72 lone 3 41 60 12 4.0-4.7 997/291=10, 2633/3.9=1, 125/5.7=1 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.5-8.1 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.1-6.4 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.2-9.9 HB3 LEU 122 - H ILE 400 far 0 96 0 - 5.6-17.7 QG ARG 66 - H TRP 372 far 0 85 0 - 6.0-16.3 QG ARG 66 - H TRP 72 far 0 85 0 - 7.1-9.7 QG ARG 74 - H TRP 372 far 0 89 0 - 7.4-15.3 HG12 ILE 100 - H ILE 400 far 0 100 0 - 7.9-15.9 QB ALA 43 - H TRP 372 far 0 51 0 - 9.5-14.3 HB3 LEU 122 - H ARG 403 far 0 93 0 - 9.5-21.4 HG12 ILE 100 - H ARG 403 far 0 98 0 - 9.6-19.1 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 5 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 80 98 93 88 2.7-3.6 3548/235=28, 3496=27, 3455/4.0=25, 737/486=20...(14) HD2 PRO 75 - H TRP 72 far 0 78 0 - 4.5-6.7 HD2 PRO 75 - H TRP 372 far 0 78 0 - 5.5-17.2 HA ILE 100 - H ILE 400 far 0 100 0 - 7.3-17.5 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 16 assignments used, quality = 0.94: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.7-2.9 3.0=97, 3.0/3566=35, 3.6/486=34, 3.0/3568=33...(13) HA GLU 99 + H ILE 100 OK 23 87 28 95 3.4-3.6 3.6=55, 2.5/3453=36, 3.0/224=34, 3.4/243=31...(15) HA PRO 98 - H ILE 100 far 0 97 0 - 3.6-4.9 HA GLU 99 - H ARG 103 far 0 90 0 - 4.2-5.6 HA LEU 118 - H ILE 400 far 0 68 0 - 4.6-18.7 HA LEU 118 - H ARG 403 far 0 71 0 - 4.8-21.1 HA PRO 98 - H ARG 103 far 0 99 0 - 4.8-6.2 HA PRO 98 - H ARG 403 far 0 99 0 - 6.0-24.4 HA GLU 76 - H TRP 72 far 0 60 0 - 6.1-11.3 HA PRO 98 - H ILE 400 far 0 97 0 - 6.1-21.6 HA ARG 103 - H ILE 100 far 0 89 0 - 6.9-7.6 HA GLU 76 - H TRP 372 far 0 60 0 - 7.0-16.2 HA LEU 118 - H ARG 103 far 0 71 0 - 8.7-10.4 HA ARG 103 - H ILE 400 far 0 89 0 - 9.0-21.7 HA LEU 118 - H ILE 100 far 0 68 0 - 9.3-12.1 HA GLU 99 - H ARG 403 far 0 90 0 - 9.3-23.3 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 2 out of 17 assignments used, quality = 0.82: QD ARG 103 + H ARG 103 OK 62 99 63 100 1.9-4.6 2.5/235=68, 3552/3.0=47, 3.3/3566=44, 3.3/3568=42...(19) HD3 PRO 97 + H ILE 100 OK 53 99 55 98 3.3-5.1 2.3/3418=41, 3.0/246=41, 2728/3488=34, 3478/233=27...(17) HD2 ARG 70 - H TRP 72 poor 19 90 33 65 3.2-6.2 274/193=30, 2606/291=19, 2592/3.6=15, 2578/6.8=12...(7) QD ARG 103 - H ILE 100 far 2 97 3 - 3.9-6.9 HA LEU 73 - H TRP 72 far 0 95 0 - 4.1-4.7 HD2 ARG 70 - H TRP 372 far 0 90 0 - 5.4-16.8 QD ARG 124 - H ARG 403 far 0 89 0 - 6.1-24.5 QD ARG 46 - H TRP 72 far 0 82 0 - 6.4-10.0 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.7-8.5 QD ARG 103 - H ILE 400 far 0 97 0 - 6.9-17.1 HA LEU 73 - H TRP 372 far 0 95 0 - 8.0-14.2 HD3 PRO 97 - H ILE 400 far 0 99 0 - 8.2-15.3 QD ARG 124 - H ARG 103 far 0 89 0 - 8.3-14.8 QD ARG 124 - H ILE 100 far 0 85 0 - 9.1-13.4 HD3 PRO 97 - H ARG 403 far 0 100 0 - 9.1-18.1 QD ARG 124 - H ILE 400 far 0 85 0 - 9.8-21.3 QD ARG 103 - H ARG 403 far 0 99 0 - 10.0-20.8 Violated in 3 structures by 0.02 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 33 assignments used, quality = 0.00: HG LEU 122 + H ILE 400 far 2 83 3 - 2.7-16.5 QB ARG 70 + H TRP 72 far 0 60 0 - 3.9-4.3 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.2-5.7 HB3 GLU 125 + H ARG 103 far 0 89 0 - 4.2-13.1 HB3 GLN 101 + H ILE 100 far 0 99 0 - 4.3-5.7 HB VAL 104 + H ARG 103 far 0 95 0 - 4.6-5.9 HG LEU 122 + H ILE 100 far 0 83 0 - 4.7-9.1 QB ARG 123 + H ARG 403 far 0 81 0 - 5.2-20.8 HB3 GLU 125 + H ILE 100 far 0 85 0 - 5.3-12.5 QB ARG 123 + H ILE 100 far 0 77 0 - 5.3-9.0 HG LEU 122 + H ARG 103 far 0 87 0 - 5.5-8.1 QB ARG 70 + H TRP 372 far 0 60 0 - 5.5-14.4 HG LEU 118 + H ARG 403 far 0 87 0 - 5.9-20.6 HG LEU 118 + H ILE 400 far 0 83 0 - 6.2-16.7 HB VAL 104 + H ILE 100 far 0 92 0 - 6.2-8.4 QB ARG 46 + H TRP 72 far 0 55 0 - 6.5-9.5 HB3 GLN 101 + H ILE 400 far 0 99 0 - 6.6-20.4 QB ARG 123 + H ILE 400 far 0 77 0 - 6.7-17.2 HB3 GLU 125 + H ARG 403 far 0 89 0 - 6.8-22.8 HB VAL 104 + H ILE 400 far 0 92 0 - 7.2-17.8 QB ARG 123 + H ARG 103 far 0 81 0 - 7.3-10.4 HG LEU 122 + H ARG 403 far 0 87 0 - 7.3-19.8 HG LEU 118 + H ARG 103 far 0 87 0 - 7.4-9.6 HB3 PRO 126 + H ILE 100 far 0 57 0 - 7.4-17.7 HB3 GLN 101 + H ARG 403 far 0 100 0 - 8.1-23.2 HB2 GLU 53 + H ILE 100 far 0 77 0 - 8.1-13.0 HB2 LEU 93 + H ARG 103 far 0 78 0 - 8.5-11.7 HG LEU 118 + H ILE 100 far 0 83 0 - 8.6-11.9 HB VAL 104 + H ARG 403 far 0 95 0 - 8.7-21.5 HB3 GLU 125 + H ILE 400 far 0 85 0 - 8.8-18.7 HB3 PRO 126 + H ARG 103 far 0 60 0 - 9.4-17.3 HB2 LEU 93 + H ILE 400 far 0 75 0 - 9.8-22.9 HB2 LEU 93 + H ILE 100 far 0 75 0 - 9.9-12.3 Violated in 19 structures by 0.66 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.20 A increased from 3.01 A): 1 out of 13 assignments used, quality = 1.00: QB ALA 102 + H ARG 103 OK 100 100 100 100 2.3-3.1 1794=95, 2.9/230=52, 3558/3.0=40, 5.6/3566=17...(18) HB3 LEU 118 - H ILE 400 far 0 73 0 - 4.5-17.0 QB ALA 102 - H ILE 100 far 0 98 0 - 4.5-5.4 HB3 LEU 118 - H ARG 403 far 0 76 0 - 5.5-21.0 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.5-9.2 QB ALA 42 - H TRP 72 far 0 95 0 - 7.0-8.6 QB ALA 102 - H ILE 400 far 0 98 0 - 7.7-19.6 HB3 LEU 118 - H ILE 100 far 0 73 0 - 7.7-10.9 QB ALA 55 - H ILE 400 far 0 95 0 - 8.7-18.6 QB ALA 102 - H ARG 403 far 0 100 0 - 9.3-22.1 QB ALA 55 - H ILE 100 far 0 95 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 13 assignments used, quality = 0.93: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.7-2.1 2.1/3453=62, 3450=55, 416/3.6=46, 1192/224=37...(20) HG2 GLN 101 - H ILE 100 far 0 78 0 - 4.4-6.3 QG GLU 99 - H ARG 103 far 0 90 0 - 5.2-6.2 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.4-6.8 HB2 LEU 87 - H TRP 72 far 0 58 0 - 5.5-8.1 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.1-9.3 HG2 GLN 101 - H ILE 400 far 0 78 0 - 7.7-19.2 QG GLU 99 - H ILE 400 far 0 93 0 - 8.0-15.1 HG2 GLN 101 - H ARG 403 far 0 75 0 - 8.2-21.9 QG GLU 99 - H ARG 403 far 0 90 0 - 9.1-17.6 HB VAL 88 - H TRP 72 far 0 49 0 - 9.1-11.8 HB2 LEU 87 - H TRP 372 far 0 58 0 - 9.7-13.3 HG2 GLU 67 - H TRP 372 far 0 65 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.28 A increased from 3.80 A): 2 out of 7 assignments used, quality = 0.99: HA GLN 101 + H ILE 100 OK 91 94 98 100 4.4-4.8 2.9/231=84, 3.0/3532=45, 3522=44, 3331/234=43...(21) HA GLN 101 + H ARG 103 OK 89 97 93 100 3.8-4.3 3.6/230=72, 738/486=63, 5.0/242=47, 3522=44...(18) HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.2-11.3 HA GLN 101 - H ILE 400 far 0 94 0 - 8.9-18.7 HD3 PRO 109 - H ARG 403 far 0 65 0 - 8.9-27.0 HD3 PRO 109 - H ILE 400 far 0 62 0 - 9.8-23.3 HA GLN 101 - H ARG 403 far 0 97 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 5.02 A increased from 4.01 A): 3 out of 32 assignments used, quality = 0.99: HD3 PRO 98 + H ILE 100 OK 93 94 100 100 4.4-4.9 3.8/246=71, 5.6/224=50, 5.4/3418=48, 5.4/3419=39...(14) HD2 PRO 97 + H ILE 100 OK 66 97 68 100 4.6-6.0 2.3/3418=85, 3.0/246=81, 2.3/3419=66, 2731/3488=61...(15) HA VAL 104 + H ARG 103 OK 65 65 100 100 5.0-5.2 3.0/486=93, 6.0=58, 3.6/495=55, 5.3/239=50...(13) HD3 PRO 98 - H ARG 403 far 5 97 5 - 4.5-21.9 HD3 PRO 98 - H ILE 400 far 2 94 3 - 4.9-19.6 QA GLY 128 - H ARG 103 far 2 93 3 - 3.7-17.1 HA VAL 104 - H ILE 400 far 0 62 0 - 5.8-19.2 HD3 PRO 58 - H ILE 400 far 0 96 0 - 6.1-16.2 HA GLU 54 - H ILE 100 far 0 97 0 - 6.4-8.4 HA ARG 66 - H TRP 72 far 0 65 0 - 6.6-8.6 HD2 PRO 97 - H ILE 400 far 0 97 0 - 6.7-15.1 HD2 PRO 40 - H TRP 72 far 0 72 0 - 6.7-9.4 QA GLY 128 - H ILE 100 far 0 90 0 - 6.8-16.5 HA GLU 54 - H ILE 400 far 0 97 0 - 7.0-17.2 HA VAL 104 - H ILE 100 far 0 62 0 - 7.6-8.3 HD3 PRO 98 - H ARG 103 far 0 97 0 - 7.6-9.0 HD3 PRO 58 - H ILE 100 far 0 96 0 - 7.9-11.4 HA VAL 104 - H ARG 403 far 0 65 0 - 7.9-23.1 QA GLY 128 - H ARG 403 far 0 93 0 - 8.0-23.5 HD2 PRO 97 - H ARG 403 far 0 99 0 - 8.2-17.6 HD2 PRO 97 - H ARG 103 far 0 99 0 - 8.3-9.9 HD3 PRO 58 - H ARG 403 far 0 98 0 - 8.4-19.6 QA GLY 128 - H ILE 400 far 0 90 0 - 8.4-21.6 HD2 PRO 126 - H ILE 100 far 0 99 0 - 8.6-15.5 HD2 PRO 126 - H ARG 103 far 0 100 0 - 8.8-15.0 HA GLU 113 - H ARG 403 far 0 68 0 - 9.0-21.7 HA ARG 66 - H TRP 372 far 0 65 0 - 9.0-14.9 HD3 PRO 58 - H ARG 103 far 0 98 0 - 9.1-13.7 HA GLU 81 - H TRP 72 far 0 91 0 - 9.1-13.9 HA GLU 113 - H ILE 400 far 0 65 0 - 9.4-20.0 HD2 PRO 126 - H ARG 403 far 0 100 0 - 9.4-25.7 HA GLU 81 - H TRP 372 far 0 91 0 - 9.5-17.7 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 10 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 100 3.1-3.6 2.3/3418=63, 3416=45, 2.3/3419=44, 3395/233=36...(17) HB2 CYS 69 - H TRP 72 far 5 95 5 - 4.7-5.8 HD3 ARG 44 - H TRP 72 far 0 94 0 - 4.9-8.8 HD3 ARG 44 - H TRP 372 far 0 94 0 - 5.2-19.2 HB2 PRO 97 - H ILE 400 far 0 77 0 - 5.9-17.9 HB2 PRO 97 - H ARG 403 far 0 81 0 - 6.3-20.3 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.0-8.2 HG2 MET 83 - H TRP 72 far 0 92 0 - 7.5-9.6 HB2 CYS 69 - H TRP 372 far 0 95 0 - 9.0-12.6 HG2 MET 83 - H TRP 372 far 0 92 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.57 A increased from 4.06 A): 1 out of 4 assignments used, quality = 0.97: HA CYS 69 + H TRP 72 OK 97 100 100 97 3.4-4.6 2553/228=57, 2538=47, 123/5.7=37, 2638/3.9=35...(8) HD2 ARG 66 - H TRP 372 far 0 76 0 - 7.1-19.7 HD2 ARG 66 - H TRP 72 far 0 76 0 - 8.6-12.7 HA CYS 69 - H TRP 372 far 0 100 0 - 9.9-13.9 Violated in 3 structures by 0.01 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 10 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 H TRP 72 - HE1 TRP 72 far 4 73 5 - 3.9-6.9 QE PHE 47 - HE1 TRP 72 far 2 100 3 - 4.4-7.9 H TRP 72 - HE1 TRP 372 far 2 73 3 - 4.6-16.8 H GLU 67 - HE1 TRP 372 far 0 87 0 - 4.7-20.4 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 QE PHE 47 - HE1 TRP 372 far 0 100 0 - 7.8-15.1 H GLU 67 - HE1 TRP 72 far 0 87 0 - 8.0-13.3 HZ2 TRP 72 - HE1 TRP 372 far 0 100 0 - 9.3-18.2 HH2 TRP 72 - HE1 TRP 372 far 0 63 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 5.4-9.5 H LEU 86 - HE1 TRP 72 far 0 95 0 - 6.1-11.1 HD1 TRP 72 - HE1 TRP 372 far 0 100 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 87 + HE1 TRP 72 far 13 85 15 - 4.8-9.5 HA LEU 87 + HE1 TRP 372 far 0 85 0 - 10.0-16.1 Violated in 18 structures by 1.08 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 2 out of 8 assignments used, quality = 0.99: HB3 TRP 72 + HE1 TRP 72 OK 92 93 100 99 4.8-5.3 5.3=71, ~50=44, 124/5.3=37, 2633/258=35...(14) QB PRO 40 + HE1 TRP 72 OK 92 95 100 98 3.2-4.0 220/2.6=69, ~51=53, ~221=50, ~222=47...(10) HA ARG 44 - HE1 TRP 72 far 16 90 18 - 4.1-6.5 HD3 ARG 78 - HE1 TRP 72 far 9 76 13 - 4.5-11.5 HB3 TRP 72 - HE1 TRP 372 far 0 93 0 - 6.6-16.7 QB PRO 40 - HE1 TRP 372 far 0 95 0 - 8.9-17.0 HD3 ARG 78 - HE1 TRP 372 far 0 76 0 - 9.4-18.2 HA ARG 44 - HE1 TRP 372 far 0 90 0 - 9.5-19.2 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 9 assignments used, quality = 0.00: HB2 LEU 87 + HE1 TRP 72 poor 19 57 33 - 4.5-8.5 HG3 GLU 76 + HE1 TRP 372 far 2 95 3 - 4.9-18.3 HG3 GLU 76 + HE1 TRP 72 far 0 95 0 - 5.6-12.9 HG2 GLU 41 + HE1 TRP 72 far 0 85 0 - 7.0-9.0 HB VAL 88 + HE1 TRP 72 far 0 68 0 - 7.9-14.0 HB VAL 88 + HE1 TRP 372 far 0 68 0 - 8.3-18.2 HB2 LEU 87 + HE1 TRP 372 far 0 57 0 - 8.3-14.4 HB2 GLN 64 + HE1 TRP 72 far 0 93 0 - 8.9-16.1 HB2 GLN 64 + HE1 TRP 372 far 0 93 0 - 9.8-21.2 Violated in 16 structures by 0.46 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 100 1.5-4.9 ~185=55, 3.0/263=54, 186/2.8=52, 1836=51...(12) HB2 CYS 69 - HE1 TRP 72 far 9 92 10 - 4.1-8.1 HG2 MET 83 - HE1 TRP 72 far 7 98 8 - 5.0-9.0 HB2 CYS 69 - HE1 TRP 372 far 0 92 0 - 5.7-14.1 HG2 MET 83 - HE1 TRP 372 far 0 98 0 - 9.3-17.4 HB3 PHE 50 - HE1 TRP 72 far 0 63 0 - 9.3-15.1 Violated in 3 structures by 0.03 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 6 assignments used, quality = 0.79: ?HB3 LEU 73 + HE1 TRP 72 OK 79 83 98 97 2.6-4.4 191/2.8=97, 3051/259=3 HB3 LEU 86 - HE1 TRP 72 far 2 99 3 - 5.1-12.5 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 7.2-12.7 HB3 LEU 65 - HE1 TRP 372 far 0 100 0 - 8.7-17.0 HB3 LEU 89 - HE1 TRP 72 far 0 97 0 - 9.2-15.6 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 = 0.82: HB2 ARG 44 + HE1 TRP 72 OK 73 89 83 99 3.7-5.5 3.6/253=68, 2.9/263=65, ~199=48, 1.8/261=43...(11) HG3 ARG 70 + HE1 TRP 372 OK 33 98 45 74 1.4-21.2 ~2601=44, ~2602=42, 1799/1836=18, 2603/7.6=2 HB3 LEU 68 - HE1 TRP 72 far 5 100 5 - 3.8-11.0 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 6.6-10.2 HB3 LYS 80 - HE1 TRP 372 far 0 81 0 - 6.7-21.3 HB3 LEU 68 - HE1 TRP 372 far 0 100 0 - 7.3-18.6 HB3 ARG 78 - HE1 TRP 372 far 0 98 0 - 8.4-17.0 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 8.7-12.2 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 11 assignments used, quality = 0.27: QB ALA 43 + HE1 TRP 72 OK 27 99 28 100 2.1-6.4 1651/2.6=79, 2633/5.3=53, 2635/5.3=49, 125/5.3=44...(11) QG ARG 66 - HE1 TRP 372 poor 18 73 25 - 3.5-18.7 ?HB3 LEU 73 - HE1 TRP 72 lone 4 46 98 9 2.6-4.4 125/5.3=5, 2633/5.3=2 QG ARG 74 - HE1 TRP 372 lone 2 60 43 6 3.4-17.9 6.4/261=3, ~2671=2 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 6.1-10.2 QB ALA 43 - HE1 TRP 372 far 0 99 0 - 6.4-15.1 HG2 LYS 80 - HE1 TRP 372 far 0 99 0 - 6.6-22.2 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 7.1-11.5 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.8-11.1 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 8.4-12.9 Violated in 20 structures by 0.68 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 = 0.97: ?HB3 LEU 73 + HE1 TRP 72 OK 96 100 98 98 2.6-4.4 224/2.6=96, 193/2.8=56 QD2 LEU 86 + HE1 TRP 72 OK 42 100 43 99 2.7-9.6 2.1/264=71, ~3081=47, ~3072=36, ~3074=35...(11) QG2 VAL 77 - HE1 TRP 72 far 17 99 18 - 4.6-6.7 QG1 VAL 77 - HE1 TRP 72 far 7 98 8 - 4.0-8.4 QG1 VAL 77 - HE1 TRP 372 far 2 98 3 - 5.1-11.9 QG2 VAL 77 - HE1 TRP 372 far 0 99 0 - 6.0-13.2 QD2 LEU 86 - HE1 TRP 372 far 0 100 0 - 7.5-13.7 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 8.2-11.4 QG1 VAL 88 - HE1 TRP 372 far 0 95 0 - 8.5-14.3 Violated in 0 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 = 0.93: ?HB3 LEU 73 + HE1 TRP 72 OK 89 91 98 99 2.6-4.4 225/2.6=98, 194/2.8=63, 2650/8.8=31 QD1 LEU 86 + HE1 TRP 72 OK 41 92 45 99 2.1-7.4 2.1/264=73, 3081/2.8=65, 3068/1791=51, ~3072=37...(11) QD1 LEU 86 - HE1 TRP 372 far 0 92 0 - 8.8-15.9 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 = 0.93: HB3 ARG 44 + HE1 TRP 72 OK 82 100 83 99 3.2-4.4 3.6/253=59, 2.9/263=55, 1.8/256=48, 226/2.6=45...(14) QD1 LEU 73 + HE1 TRP 72 OK 47 98 48 100 1.7-5.8 2.1/1791=61, 3.1/255=60, ~225=44, ~224=43...(22) ?HB3 LEU 73 + HE1 TRP 72 OK 25 41 98 62 2.6-4.4 1777/1791=14, 226/2.6=13, 195/2.8=13, 210/5.3=11...(9) QD1 LEU 73 - HE1 TRP 372 poor 14 98 33 45 3.2-10.1 1930/1791=18, 1926/2.8=15, ~198=7, 206/5.0=6...(7) QD2 LEU 62 - HE1 TRP 372 far 0 100 0 - 9.5-15.7 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 3.6-5.9 1791=99, 3.1/255=77, 198/2.8=74, 211/5.3=60...(22) QD2 LEU 73 - HE1 TRP 372 far 12 100 13 - 4.8-11.1 Violated in 1 structures by 0.02 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 2.8-5.5 199/2.8=88, 3.0/253=80, ~185=53, 2.9/256=51...(14) Violated in 2 structures by 0.02 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 1 out of 14 assignments used, quality = 0.24: HG LEU 86 + HE1 TRP 72 OK 24 90 28 99 2.8-10.5 ~3081=50, 3066/1791=42, 190/2.8=41, ~3072=40...(11) HB3 ARG 74 - HE1 TRP 372 far 17 99 18 - 4.1-18.9 QE MET 83 - HE1 TRP 372 far 7 90 8 - 5.2-13.0 HG LEU 87 - HE1 TRP 72 far 6 85 8 - 4.5-7.3 HG LEU 84 - HE1 TRP 372 far 3 60 5 - 5.0-16.7 QE MET 83 - HE1 TRP 72 far 2 90 3 - 5.5-7.4 HB2 LEU 86 - HE1 TRP 72 far 2 71 3 - 4.9-11.2 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 5.6-10.9 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 6.1-9.7 HB3 GLU 41 - HE1 TRP 72 far 0 99 0 - 6.2-7.9 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 6.6-12.6 HG LEU 87 - HE1 TRP 372 far 0 85 0 - 7.1-13.6 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 7.5-9.6 HG2 ARG 78 - HE1 TRP 372 far 0 81 0 - 9.9-18.0 Violated in 18 structures by 1.33 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 3.4-3.6 3.5=100 HA ARG 44 - HE22 GLN 371 far 0 83 0 - 5.1-21.4 QB PRO 40 - HE22 GLN 371 far 0 76 0 - 7.1-20.3 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 7.1-10.1 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 7.5-11.0 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.5 3.5=100 HA ARG 44 - HE21 GLN 371 far 0 83 0 - 4.4-20.8 QB PRO 40 - HE21 GLN 371 far 0 76 0 - 6.5-19.7 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 6.6-8.7 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 7.1-10.5 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 4.18 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.5-4.1 3.5=100 HG2 GLU 81 - HE22 GLN 371 far 0 99 0 - 7.1-25.0 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 3.1-4.7 270/1.7=93, 2467=88, 1.8/2471=73, ~2473=65...(7) HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 5.5-12.2 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.3-9.9 HG2 PRO 40 - HE22 GLN 371 far 0 96 0 - 7.8-25.3 HG3 GLU 76 - HE22 GLN 71 far 0 60 0 - 9.4-15.5 HG2 PRO 40 - HE22 GLN 71 far 0 96 0 - 9.9-14.2 Violated in 4 structures by 0.03 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.4-3.5 3.5=100 HG2 GLU 81 - HE21 GLN 371 far 0 95 0 - 6.8-23.4 QG GLN 82 - HE21 GLN 371 far 0 92 0 - 9.6-20.7 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 6 assignments used, quality = 0.96: HG3 GLU 67 + HE21 GLN 71 OK 96 100 98 99 2.0-3.7 2469=70, 1.8/2473=67, 268/1.7=56, ~2471=38...(7) HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 6.5-13.0 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 6.7-9.2 HG2 PRO 40 - HE21 GLN 371 far 0 96 0 - 7.3-24.7 HG3 GLU 76 - HE21 GLN 71 far 0 60 0 - 8.5-14.5 HG2 PRO 40 - HE21 GLN 71 far 0 96 0 - 9.7-14.0 Violated in 3 structures by 0.07 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 99 1.6-2.6 2624=78, 2.5/275=66, 1.8/272=65, 2622/193=27...(12) QB PRO 40 - H GLN 371 far 0 76 0 - 5.1-17.8 QB PRO 40 - H GLN 71 far 0 76 0 - 5.1-8.2 HA ARG 44 - H GLN 371 far 0 83 0 - 5.6-19.3 HA ARG 44 - H GLN 71 far 0 83 0 - 5.6-7.8 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 3 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.9-3.6 2628=79, 1.8/271=79, 2.5/275=72, 1348/2.9=34...(8) HG2 GLU 81 - H GLN 371 far 0 85 0 - 8.7-19.8 QG GLN 82 - H GLN 371 far 0 98 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.92: HD3 ARG 70 + H GLN 71 OK 92 97 95 100 1.8-5.2 3.2/276=79, 1.8/274=78, 3.0/285=63, 2597/222=46...(11) HD3 PRO 75 - H GLN 71 poor 14 71 20 - 4.0-6.8 HD2 ARG 44 - H GLN 371 poor 6 57 35 32 3.0-22.5 1819/4.0=30, ~2348=3 HD3 PRO 75 - H GLN 371 far 2 71 3 - 5.0-15.2 HD3 ARG 70 - H GLN 371 far 0 97 0 - 6.0-14.7 HD2 ARG 44 - H GLN 71 far 0 57 0 - 6.2-11.9 Violated in 3 structures by 0.08 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 7 assignments used, quality = 0.72: HD2 ARG 70 + H GLN 71 OK 72 81 90 100 1.7-5.7 3.2/276=79, 1.8/273=73, 3.0/285=63, 2578/3.6=39...(13) HD2 ARG 70 - H GLN 371 far 0 81 0 - 5.5-14.9 QD ARG 46 - H GLN 71 far 0 100 0 - 5.6-9.9 HB2 PHE 47 - H GLN 71 far 0 73 0 - 5.7-8.1 HA LEU 73 - H GLN 371 far 0 93 0 - 6.7-16.8 HA LEU 73 - H GLN 71 far 0 93 0 - 7.0-7.4 HB2 PHE 47 - H GLN 371 far 0 73 0 - 8.3-18.2 Violated in 1 structures by 0.06 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 2.3-2.9 3.1=93, 2.5/271=49, 2.5/272=45, 3.9/225=32...(12) QB GLU 67 - H GLN 71 far 0 98 0 - 4.6-5.8 HG3 PRO 40 - H GLN 371 far 0 83 0 - 6.8-21.6 HG3 PRO 40 - H GLN 71 far 0 83 0 - 7.4-11.1 QB GLU 67 - H GLN 371 far 0 98 0 - 7.7-14.8 QB GLN 71 - H GLN 371 far 0 97 0 - 8.4-12.9 HG3 MET 83 - H GLN 71 far 0 85 0 - 8.5-10.5 QB GLU 85 - H GLN 371 far 0 99 0 - 9.0-15.5 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.3-11.2 HG3 MET 83 - H GLN 371 far 0 85 0 - 9.5-17.1 QG GLU 90 - H GLN 371 far 0 98 0 - 9.6-20.0 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 9 assignments used, quality = 0.69: QB ARG 70 + H GLN 71 OK 69 71 100 98 2.2-2.6 4.0=57, 3.3/222=46, 2.5/285=36, 3.2/274=33...(15) QG PRO 75 - H GLN 371 far 4 89 5 - 3.2-15.4 QG PRO 75 - H GLN 71 far 0 89 0 - 4.3-7.9 QB GLU 76 - H GLN 71 far 0 95 0 - 5.8-10.2 QB GLU 76 - H GLN 371 far 0 95 0 - 6.9-13.2 QB ARG 70 - H GLN 371 far 0 71 0 - 7.1-12.8 HB2 GLU 81 - H GLN 371 far 0 97 0 - 7.6-19.9 QB GLN 82 - H GLN 371 far 0 100 0 - 9.2-17.7 HB2 GLU 81 - H GLN 71 far 0 97 0 - 10.0-16.4 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 = 0.37: QD1 LEU 84 + H GLN 71 OK 37 93 40 98 4.3-6.6 2996/3.6=71, 8321/222=52, 2574/285=48, 2573/4.0=38...(9) QD1 LEU 87 - H GLN 71 poor 9 93 23 45 4.5-8.4 3094/8.7=14, 990/222=12, 2560/8.0=9, 2556/6.9=8...(6) QD1 LEU 87 - H GLN 371 far 9 93 10 - 4.2-12.0 QD1 LEU 84 - H GLN 371 far 5 93 5 - 3.4-10.6 QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.0-10.3 QD2 LEU 45 - H GLN 371 far 0 73 0 - 8.1-22.0 QD2 LEU 45 - H GLN 71 far 0 73 0 - 8.4-12.3 QD1 LEU 65 - H GLN 371 far 0 100 0 - 9.6-14.1 Violated in 20 structures by 1.39 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.22: QD2 LEU 68 + H GLN 71 OK 22 100 23 97 4.2-5.8 809/2516=61, 2507/271=57, 281/6.6=27, 6.5/220=27...(8) QD2 LEU 87 - H GLN 71 far 11 60 18 - 4.1-9.1 QD2 LEU 87 - H GLN 371 far 8 60 13 - 4.2-10.4 HG LEU 65 - H GLN 71 far 0 99 0 - 9.2-11.4 Violated in 20 structures by 1.22 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 8 assignments used, quality = 0.99: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.2-3.6 3.9=100 QB GLU 67 + HE21 GLN 71 OK 55 98 58 98 1.9-4.9 2.5/270=69, 2.5/2473=63, ~268=38, ~2467=36...(6) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.6-8.7 QB GLU 85 - HE21 GLN 371 far 0 99 0 - 7.7-18.1 QB GLN 71 - HE21 GLN 371 far 0 97 0 - 8.5-15.0 HG3 PRO 40 - HE21 GLN 371 far 0 83 0 - 8.6-23.9 QB GLU 67 - HE21 GLN 371 far 0 98 0 - 8.7-16.2 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 9.6-13.8 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 8 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.4-4.0 3.9=100 QB GLU 67 - HE22 GLN 71 far 7 98 8 - 3.1-5.9 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.5-9.2 QB GLU 85 - HE22 GLN 371 far 0 99 0 - 8.8-19.6 HG3 PRO 40 - HE22 GLN 371 far 0 83 0 - 9.1-24.5 QB GLU 67 - HE22 GLN 371 far 0 98 0 - 9.3-17.6 QB GLN 71 - HE22 GLN 371 far 0 97 0 - 9.4-16.4 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 68 + HE22 GLN 71 OK 95 100 98 98 1.9-4.5 282/1.7=71, 2507/3.5=60, 2451/268=45, 2457/2471=44 QD2 LEU 87 - HE22 GLN 371 far 0 60 0 - 7.8-13.2 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 7.9-11.5 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + HE21 GLN 71 OK 100 100 100 100 1.9-3.7 281/1.7=88, 2507/3.5=68, 2451/270=59, 2457/2473=57...(6) QD2 LEU 87 - HE21 GLN 371 far 0 60 0 - 6.4-12.3 QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 6.5-10.6 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 6 assignments used, quality = 0.69: QD1 LEU 73 + H TRP 72 OK 57 85 68 100 2.7-6.3 1928/315=71, 2.1/1341=69, 5.0/291=55, 7.2=36...(17) ?HB3 LEU 73 + H TRP 72 OK 27 42 100 64 4.0-4.7 1777/1341=15, 237/6.3=12, 755/315=11, 210/5.7=11...(11) HB3 ARG 44 - H TRP 72 poor 19 100 23 85 4.6-7.2 1825/1652=53, 226/5.4=32, 210/5.7=17, 1812/3.9=16...(8) QD1 LEU 73 - H TRP 372 far 11 85 13 - 5.4-8.5 HB3 ARG 44 - H TRP 372 far 0 100 0 - 7.7-17.7 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 = 0.95: QD2 LEU 96 + H ILE 100 OK 93 98 95 100 3.3-5.7 2.1/234=90, 3472/3488=75, 3464/4.0=73, 1141/454=66...(22) QD2 LEU 96 + H ARG 103 OK 28 100 30 94 4.9-7.5 3592/5.4=59, 1752/6.9=38, 4060/7.4=27, 4064/7.4=27...(9) QD2 LEU 96 - H ILE 400 far 0 98 0 - 6.9-12.2 QD2 LEU 96 - H ARG 403 far 0 100 0 - 8.8-14.6 Violated in 8 structures by 0.06 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.54 A increased from 4.03 A): 1 out of 14 assignments used, quality = 0.95: HG2 ARG 70 + H GLN 71 OK 95 95 100 100 2.1-4.8 2.5/276=91, 5.0=75, 1193/3.6=65, 3.0/274=65...(14) QB LEU 84 - H GLN 371 far 5 100 5 - 4.9-11.8 QB LEU 84 - H GLN 71 far 0 100 0 - 5.3-8.9 QD LYS 80 - H GLN 371 far 0 90 0 - 5.3-17.1 QD LYS 80 - H GLN 71 far 0 90 0 - 5.6-12.7 QE MET 83 - H GLN 371 far 0 90 0 - 6.0-12.4 HG2 ARG 70 - H GLN 371 far 0 95 0 - 6.0-14.8 QB ARG 48 - H GLN 371 far 0 71 0 - 6.2-20.5 QE MET 83 - H GLN 71 far 0 90 0 - 6.6-8.2 HB2 LEU 45 - H GLN 371 far 0 100 0 - 7.5-25.0 QB ARG 48 - H GLN 71 far 0 71 0 - 9.8-11.3 HB2 LEU 45 - H GLN 71 far 0 100 0 - 9.9-12.9 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 = 0.26: QG ARG 74 + H GLN 71 OK 26 93 50 56 4.3-5.1 2655/3.6=47, 237/193=16 QG ARG 66 - H GLN 71 far 0 85 0 - 5.0-7.7 QG ARG 66 - H GLN 371 far 0 85 0 - 6.7-14.6 QG ARG 74 - H GLN 371 far 0 93 0 - 9.1-14.3 QB ALA 63 - H GLN 371 far 0 76 0 - 9.1-16.3 QB ALA 63 - H GLN 71 far 0 76 0 - 9.2-11.3 Violated in 20 structures by 0.47 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 + H GLY 128 far 0 85 0 - 7.2-18.5 Violated in 20 structures by 10.72 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 1.5-3.0 290=100, 997/4.0=35, 2610/319=33, 291/315=30...(15) H ARG 74 - H LEU 373 far 0 100 0 - 7.7-12.7 H ARG 48 - H LEU 73 far 0 76 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 1.5-3.0 289=98, 4.0/997=35, 319/2610=32, 315/291=29...(15) H ARG 70 - H ARG 74 far 0 60 0 - 4.3-5.4 H LEU 73 - H ARG 374 far 0 100 0 - 7.7-12.7 H ARG 70 - H ARG 374 far 0 60 0 - 8.2-12.7 H GLU 41 - H ARG 74 far 0 63 0 - 8.5-10.3 H GLU 41 - H ARG 374 far 0 63 0 - 9.0-20.6 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + H ARG 74 OK 99 100 100 100 2.3-3.4 315/290=58, 2671/3.0=44, 228/993=42, 3.9/2647=39...(18) HZ2 TRP 72 - H ARG 374 far 9 93 10 - 4.0-16.2 HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.0-7.7 QE PHE 47 - H ARG 74 far 0 87 0 - 8.1-9.3 QE PHE 47 - H ARG 374 far 0 87 0 - 8.6-14.6 H TRP 72 - H ARG 374 far 0 100 0 - 8.8-12.9 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 = 0.87: H GLU 76 + H ARG 74 OK 87 100 88 100 3.0-6.3 305=100, 310/2706=67, 5.6/2704=58, 1012/3.9=51...(11) H GLU 76 - H ARG 374 far 5 100 5 - 5.0-13.0 Violated in 17 structures by 0.35 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.8-2.0 295=100, 1738/1737=34, 296/294=26, 1024/4.0=25...(11) H LEU 84 - H VAL 77 far 0 68 0 - 7.1-9.0 H ARG 78 - H VAL 377 far 0 100 0 - 7.6-10.2 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 = 0.96: H GLU 76 + H VAL 77 OK 96 100 100 96 2.4-2.8 307=77, 296/295=32, 1011/2755=23, 1005/5.0=21...(10) H GLU 76 - H VAL 377 far 0 100 0 - 5.4-10.9 Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 98 1.8-2.0 293=86, 1737/1738=34, 294/296=23, 4.0/2759=22...(11) H VAL 77 - H ARG 378 far 0 100 0 - 7.6-10.2 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 3.8-4.6 306=98, 294/295=86, 3.5/2714=52, 3.0/300=47...(10) H GLU 76 - H ARG 378 far 0 100 0 - 5.4-12.2 Violated in 4 structures by 0.01 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 2.9-4.3 4.6=100 H SER 79 - H ARG 378 far 0 98 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.7-2.9 2.9=100 HA ARG 78 - H ARG 378 far 0 97 0 - 8.1-14.5 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 5.43 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.95: HA GLU 76 + H ARG 78 OK 95 95 100 100 3.7-4.9 3.6/295=96, 3.0/296=85, 3.9/1023=60, 5.7/1738=57...(8) HA GLU 76 - H ARG 378 lone 3 95 25 14 5.3-11.8 1736/1738=13 Violated in 0 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 6 assignments used, quality = 0.00: HB3 SER 79 + H ARG 78 far 5 100 5 - 5.4-7.0 HD2 PRO 75 + H ARG 78 far 0 100 0 - 5.5-6.3 HD2 PRO 75 + H ARG 378 far 0 100 0 - 6.0-14.7 HA GLN 71 + H ARG 378 far 0 90 0 - 7.1-16.3 HA GLN 71 + H ARG 78 far 0 90 0 - 7.6-11.1 HB3 SER 79 + H ARG 378 far 0 100 0 - 9.3-17.5 Violated in 20 structures by 0.41 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 2.9=100 HA VAL 77 - H VAL 377 far 0 95 0 - 5.6-10.7 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 3.0-3.3 3.6=100 HA GLU 76 - H VAL 377 far 2 99 3 - 4.3-10.4 HA3 GLY 39 - H VAL 77 far 0 73 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.50 A increased from 5.12 A): 1 out of 6 assignments used, quality = 0.97: HD2 PRO 75 + H VAL 77 OK 97 100 100 98 4.5-5.4 310/294=81, 1735/1737=50, 2.2/3286=37, 8.3=29...(6) HD2 PRO 75 - H VAL 377 far 12 100 13 - 5.2-13.7 HA GLN 71 - H VAL 77 far 0 90 0 - 6.1-10.1 HA GLN 71 - H VAL 377 far 0 90 0 - 6.6-14.9 HB3 SER 79 - H VAL 77 far 0 100 0 - 7.1-8.6 HB3 SER 79 - H VAL 377 far 0 100 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.50 A increased from 5.24 A): 1 out of 2 assignments used, quality = 0.87: H ARG 74 + H GLU 76 OK 87 100 88 100 3.0-6.3 292=100, 2706/310=67, 2704/2705=59, 3.9/1012=51...(11) H ARG 74 - H GLU 376 far 5 100 5 - 5.0-13.0 Violated in 17 structures by 0.35 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 3.8-4.6 296=100, 295/294=87, 2714/3.5=56, 300/3.0=47...(10) H ARG 78 - H GLU 376 far 0 100 0 - 5.4-12.2 H LEU 84 - H GLU 76 far 0 87 0 - 7.4-9.2 H LEU 84 - H GLU 376 far 0 87 0 - 8.1-13.8 Violated in 2 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.4-2.8 294=100, 295/296=39, 2755/1011=29, 5.0/1005=26...(10) H VAL 77 - H GLU 376 far 0 100 0 - 5.4-10.9 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 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 76 - H GLU 376 far 0 100 0 - 6.3-9.3 HA3 GLY 39 - H GLU 76 far 0 90 0 - 7.9-14.8 HA GLU 67 - H GLU 76 far 0 89 0 - 9.3-12.4 HA GLU 67 - H GLU 376 far 0 89 0 - 9.4-16.2 HA3 GLY 39 - H GLU 376 far 0 90 0 - 9.5-23.0 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.6-3.8 2.2/2719=65, 1.8/2705=52, 5.6=48, 304/294=42...(12) HA GLN 71 - H GLU 76 poor 17 73 23 - 3.5-9.1 HD2 PRO 75 - H GLU 376 far 5 100 5 - 3.7-11.8 HA GLN 71 - H GLU 376 far 2 73 3 - 4.5-15.0 HB3 SER 79 - H GLU 76 far 0 99 0 - 7.7-10.0 HB3 SER 79 - H GLU 376 far 0 99 0 - 8.8-14.7 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.89: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 2.6-4.0 1.8/310=79, 2.2/2719=66, 5.6=50, 8315/1008=37...(11) QD ARG 74 + H GLU 76 OK 40 100 43 94 3.9-6.4 3.2/1012=42, 5.9/310=33, 5.1/305=32, 2653/6.6=27...(11) QD ARG 74 - H GLU 376 far 5 100 5 - 3.8-13.0 HD3 PRO 75 - H GLU 376 far 0 83 0 - 5.1-10.8 HD2 ARG 44 - H GLU 376 far 0 92 0 - 8.4-23.4 Violated in 0 structures by 0.00 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 4.40 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 3.5-4.7 2706=86, 1.8/2704=84, 2684/3.9=60, 2687/314=45...(20) HA GLN 71 + H ARG 74 OK 66 90 75 98 3.9-5.1 3.6/291=55, 5.4/314=41, 6.4/290=30, 5.8/993=27...(14) HD2 PRO 75 - H ARG 374 far 5 100 5 - 3.9-15.0 HB3 SER 79 - H ARG 74 far 0 100 0 - 7.9-11.3 HA GLN 71 - H ARG 374 far 0 90 0 - 8.5-13.8 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 1.8-3.1 2610=97, 319/290=41, 2688/2704=40, 3.9/3659=38...(16) HA ARG 70 - H ARG 374 far 0 100 0 - 6.8-12.2 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 = 0.92: H TRP 72 + H LEU 73 OK 92 97 100 95 1.5-2.4 226=46, 228/750=39, 3.9/2646=29, 291/290=25...(16) H TRP 72 - H LEU 373 far 0 97 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.48: HD1 TRP 72 + H LEU 73 OK 48 63 78 98 2.9-4.6 3.9/750=57, 3.9/2646=49, 5.4/315=40, 50/3.6=38...(10) HD1 TRP 72 - H LEU 373 far 0 63 0 - 8.1-14.9 Violated in 1 structures by 0.02 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 = 0.94: HA ARG 70 + H LEU 73 OK 94 98 100 96 2.8-3.6 2610/290=64, 2688/2703=38, 1904/753=29, 6.8/315=28...(11) HA ARG 70 - H LEU 373 far 0 98 0 - 6.2-14.0 Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 5.25 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + H SER 79 OK 97 97 100 100 3.5-5.3 349=96, 4.3/1031=63, 1070/1034=55, 2903/6.2=34...(6) H MET 83 - H SER 379 far 0 97 0 - 8.9-18.8 Violated in 2 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 2.9-4.3 4.6=82, 2.9/328=77, 4.1/1035=58, 4.3/1036=41...(14) H LEU 73 - H SER 79 far 0 92 0 - 8.3-10.5 H ARG 78 - H SER 379 far 0 83 0 - 8.7-15.7 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 4 assignments used, quality = 0.00: H GLN 82 + H SER 79 far 12 97 13 - 4.0-5.4 H GLU 85 + H SER 79 far 0 96 0 - 6.9-9.4 H GLN 82 + H SER 379 far 0 97 0 - 8.2-20.1 H GLU 85 + H SER 379 far 0 96 0 - 9.9-18.9 Violated in 20 structures by 1.33 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 - 5.6-18.1 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 + H SER 79 far 0 83 0 - 8.6-10.6 Violated in 20 structures by 4.84 A. Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.70 A increased from 3.49 A): 1 out of 5 assignments used, quality = 0.97: HB3 SER 79 + H SER 79 OK 97 97 100 100 2.4-3.6 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 - 6.9-9.6 HD2 PRO 75 - H SER 379 far 0 95 0 - 7.0-16.5 HB3 SER 79 - H SER 379 far 0 97 0 - 8.5-21.0 HA GLN 71 - H SER 379 far 0 99 0 - 9.1-18.2 Violated in 0 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 2.2-3.8 3.7=78, 1.8/326=64, 6.4/328=15, 331/4.6=14...(12) HA VAL 77 - H SER 79 far 0 89 0 - 6.1-7.1 HA SER 79 - H SER 379 far 0 100 0 - 7.0-19.4 HB2 SER 79 - H SER 379 far 0 100 0 - 8.1-20.7 HA VAL 77 - H SER 379 far 0 89 0 - 8.7-15.1 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 - 9.5-18.5 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 2.4-3.0 334=100, 1049/4.0=73, 1048/4.0=64, 1047/1041=44...(16) H GLU 81 - H LYS 380 far 0 100 0 - 8.9-19.1 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 2.2-3.8 3.7=78, 1.8/326=64, 6.4/328=15, 331/4.6=14...(12) HA VAL 77 - H SER 79 far 0 89 0 - 6.1-7.1 HA SER 79 - H SER 379 far 0 100 0 - 7.0-19.4 HB2 SER 79 - H SER 379 far 0 100 0 - 8.1-20.7 HA VAL 77 - H SER 379 far 0 89 0 - 8.7-15.1 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 2.1-2.3 3.6=100 HB2 SER 79 + H LYS 80 OK 97 100 100 97 2.1-4.6 4.5=71, 1.8/332=67, 327/4.6=23, 344/334=17...(10) HA VAL 77 - H LYS 380 far 0 89 0 - 6.2-16.3 HB2 SER 79 - H LYS 380 far 0 100 0 - 7.4-19.3 HA VAL 77 - H LYS 80 far 0 89 0 - 7.6-9.4 HA SER 79 - H LYS 380 far 0 100 0 - 8.5-18.6 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.3-4.3 4.5=89, 326/4.6=50, 1.8/331=42, 2846/334=38...(6) HD2 PRO 75 - H LYS 80 lone 0 100 23 0 3.8-8.1 HA GLN 71 - H LYS 380 far 0 90 0 - 5.6-18.9 HB3 SER 79 - H LYS 380 far 0 100 0 - 6.4-19.9 HA GLN 71 - H LYS 80 far 0 90 0 - 8.3-13.8 HD2 PRO 75 - H LYS 380 far 0 100 0 - 9.5-12.8 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 - 7.4-8.6 HA ARG 66 - H LYS 80 far 0 92 0 - 8.3-13.8 HA LYS 80 - H LYS 380 far 0 100 0 - 8.7-15.7 HA LEU 84 - H LYS 380 far 0 78 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + H GLU 81 OK 100 100 100 100 2.4-3.0 329=69, 4.0/1049=59, 4.0/1048=52, 1041/1047=34...(16) H LYS 80 - H GLU 381 far 0 100 0 - 8.9-19.1 Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.1-3.0 339=82, 4.6/1050=35, 1062/4.0=32, 2914/2913=30...(19) H GLU 85 - H GLU 81 far 0 96 0 - 4.8-6.4 HE21 GLN 71 - H GLU 381 far 0 100 0 - 4.8-21.7 H GLN 82 - H GLU 381 far 0 97 0 - 6.5-19.7 H GLU 85 - H GLU 381 far 0 96 0 - 8.1-17.5 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 3.4-4.6 350=89, 338/335=73, 2918/3.0=59, 2903/3.6=56...(15) H MET 83 - H GLU 381 far 0 95 0 - 5.6-18.1 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=89, 353/336=75, 3025/1046=74, 2904/3.6=50...(8) H ARG 78 - H GLU 381 far 0 97 0 - 6.9-16.5 H LEU 84 - H GLU 381 far 0 97 0 - 7.2-15.9 H ARG 78 - H GLU 81 far 0 97 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + H GLN 82 OK 97 99 100 98 1.9-2.4 347=67, 4.3/1056=36, 3.8/1061=35, 336/335=32...(14) H MET 83 - H GLN 382 far 0 99 0 - 8.0-18.7 Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 2.1-3.0 335=93, 1050/4.6=37, 4.0/1062=37, 2913/1058=33...(19) H GLU 81 - H GLN 382 far 0 97 0 - 6.5-19.7 Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 + H GLN 82 far 12 93 13 - 4.0-5.4 H SER 79 + H GLN 382 far 0 93 0 - 8.2-20.1 Violated in 20 structures by 1.44 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 2.8-2.9 3.0=100 HA GLN 82 - H GLN 382 far 0 96 0 - 7.0-21.4 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.91: HB2 SER 79 + H GLN 82 OK 71 100 100 71 1.8-4.7 344/335=23, 7.3/1060=21, 3034/5.0=18, 6.2/2905=17...(7) HA SER 79 + H GLN 82 OK 70 100 90 78 3.9-5.2 344/335=29, 6.5/1060=26, 4.8/2905=23, 2877/1054=16...(7) HB2 SER 79 - H GLN 382 far 0 100 0 - 8.0-20.9 HA VAL 77 - H GLN 82 far 0 89 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 4.82 A increased from 3.85 A): 2 out of 5 assignments used, quality = 1.00: HA SER 79 + H GLU 81 OK 100 100 100 100 3.5-4.7 3.6/334=71, 3.0/346=55, 6.5/1049=38, 6.5/1048=36...(14) HB2 SER 79 + H GLU 81 OK 79 100 80 99 2.5-5.8 1.8/346=67, 4.5/334=58, 342/335=32, 7.3/1049=29...(12) HB2 SER 79 - H GLU 381 far 0 100 0 - 5.5-20.1 HA VAL 77 - H GLU 381 far 0 89 0 - 7.3-18.1 HA SER 79 - H GLU 381 far 0 100 0 - 8.0-19.7 Violated in 0 structures by 0.00 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.6-2.9 3.0=100 HA GLU 81 - H GLU 381 far 0 100 0 - 8.7-19.3 HD3 PRO 112 - H GLU 81 far 0 68 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.57 A increased from 4.06 A): 2 out of 6 assignments used, quality = 0.89: HB3 SER 79 + H GLU 81 OK 86 89 100 97 2.9-4.6 2846=53, 4.5/334=52, 3.0/344=33, 1.8/344=32...(10) HA GLN 82 + H GLU 81 OK 23 65 35 100 4.8-5.5 3.0/335=83, 3.6/336=55, 6.0/1050=40, 6.3=38...(10) HA GLN 82 - H GLU 381 far 5 65 8 - 4.7-20.9 HD2 PRO 75 - H GLU 81 far 0 83 0 - 5.3-9.8 HB3 SER 79 - H GLU 381 far 0 89 0 - 5.5-20.8 HA GLN 71 - H GLU 381 far 0 100 0 - 6.5-19.5 Violated in 0 structures by 0.00 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 5 assignments used, quality = 0.96: H GLN 82 + H MET 83 OK 93 97 100 97 1.9-2.4 338=74, 1056/4.3=29, 1061/3.8=28, 335/350=26...(13) H GLU 85 + H MET 83 OK 40 96 48 89 3.3-4.8 355/348=43, 385/3.6=35, 356=30, 3024/1074=20...(11) H GLU 85 - H MET 383 far 0 96 0 - 7.8-16.8 H GLN 82 - H MET 383 far 0 97 0 - 8.0-18.7 HE21 GLN 71 - H MET 383 far 0 100 0 - 8.3-19.5 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 100 2.0-3.1 353=85, 1078/3.8=39, 3025/1074=34, 354/356=28...(16) H ARG 78 - H MET 83 far 0 68 0 - 5.5-7.1 H LEU 84 - H MET 383 far 0 100 0 - 7.8-15.2 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 5.24 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.98: H SER 79 + H MET 83 OK 98 98 100 100 3.5-5.3 320=95, 1031/4.3=62, 1034/1070=55, 6.2/2903=40...(6) H LEU 89 - H MET 83 far 0 73 0 - 8.6-10.2 H SER 79 - H MET 383 far 0 98 0 - 8.9-18.8 H LEU 68 - H MET 383 far 0 85 0 - 9.8-17.8 Violated in 2 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 3.4-4.6 336=94, 335/338=76, 3.6/2903=57, 3.0/2918=55...(15) H GLU 81 - H MET 383 far 0 100 0 - 5.6-18.1 Violated in 0 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.7-2.9 3.0=100 HA MET 83 - H MET 383 far 0 99 0 - 6.2-17.3 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.1-3.6 3.6=100 HA GLN 82 - H MET 383 far 0 100 0 - 8.2-20.3 HA GLN 71 - H MET 383 far 0 76 0 - 8.4-17.5 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 2.0-3.1 348=94, 3.8/1078=42, 1074/3025=35, 356/354=32...(16) H MET 83 - H LEU 384 far 0 95 0 - 7.8-15.2 Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.2-3.3 355=90, 1087/3.1=48, 3024/3025=32, 360/361=28...(15) H GLN 82 - H LEU 84 poor 14 68 20 - 2.9-4.5 HE21 GLN 71 - H LEU 384 far 0 96 0 - 7.1-17.8 H GLU 85 - H LEU 384 far 0 100 0 - 7.8-14.1 H GLN 82 - H LEU 384 far 0 68 0 - 9.2-16.3 Violated in 1 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.2-3.3 354=100, 3.1/1087=51, 3025/3024=34, 353/356=30...(16) H LEU 84 - H GLU 385 far 0 100 0 - 7.8-14.1 H ARG 78 - H GLU 85 far 0 68 0 - 8.8-10.9 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 3.3-4.8 353/354=82, 3.6/385=73, 1074/3024=51, 3014/3012=49...(11) H MET 83 - H GLU 385 far 0 95 0 - 7.8-16.8 Violated in 6 structures by 0.05 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 3.5-4.8 363/360=87, 3017/3.6=68, 1105/1090=56, 3011/3012=43...(15) H LEU 87 - H GLU 385 poor 14 100 30 45 4.6-13.1 3011/3012=20, 1108/1088=13, 1105/1090=8, 1104/1091=6...(6) Violated in 0 structures by 0.00 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.1-2.9 360=91, 383/3.6=33, 361/354=32, 3077/1090=29...(19) H LEU 86 - H GLU 385 far 0 95 0 - 5.1-14.9 HZ PHE 47 - H GLU 85 far 0 76 0 - 7.8-9.2 HZ PHE 47 - H GLU 385 far 0 76 0 - 8.6-14.6 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 1.8-2.4 363=94, 1110/1092=39, 1105/3077=33, 1108/1096=33...(19) H LEU 87 - H LEU 386 far 0 100 0 - 6.4-13.8 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 2.1-2.9 358=94, 3.6/383=36, 354/361=35, 1090/3077=30...(18) H GLU 85 - H LEU 386 far 0 100 0 - 5.1-14.9 H GLN 82 - H LEU 86 far 0 68 0 - 5.6-6.8 H GLN 82 - H LEU 386 far 0 68 0 - 7.8-17.6 HE21 GLN 71 - H LEU 386 far 0 96 0 - 9.9-19.5 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 3.3-4.3 354/360=79, 3.0/383=69, 3.6/382=56, 3.1/3009=46...(11) H LEU 84 - H LEU 386 far 0 100 0 - 6.4-14.2 H ARG 78 - H LEU 86 far 0 85 0 - 9.8-11.2 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 3.3-5.2 369/359=85, 372/3.6=74, 4.2/1092=69, 3.6/377=58...(20) H VAL 88 - H LEU 386 far 0 100 0 - 7.5-13.8 Violated in 5 structures by 0.03 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 1.8-2.4 359=100, 1092/1110=40, 3077/1105=35, 1096/1108=34...(20) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.1-5.7 H LEU 86 - H LEU 387 far 0 100 0 - 6.4-13.8 HD1 TRP 72 - H LEU 87 far 0 87 0 - 7.5-11.1 HZ PHE 47 - H LEU 387 far 0 92 0 - 8.0-13.0 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 2.2-3.4 369=88, 4.2/1110=38, 1119/4.0=33, 3161/1107=31...(20) H VAL 88 - H LEU 387 far 0 96 0 - 5.5-12.4 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 5 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 1.9-3.4 401=98, 4.1/1121=45, 3166/4.0=38, 3159/3.9=34...(19) H LEU 68 - H VAL 88 far 0 100 0 - 6.6-9.1 H LEU 89 - H VAL 388 far 0 99 0 - 6.9-12.6 H ALA 116 - H VAL 388 far 0 97 0 - 8.1-16.3 H LEU 68 - H VAL 388 far 0 100 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 5.21 A increased from 4.63 A): 1 out of 5 assignments used, quality = 0.99: H LEU 89 + H LEU 87 OK 99 99 100 100 3.8-5.2 365/369=85, 4.1/1107=65, 3088/3.6=62, 6.4/1110=47...(10) H LEU 89 - H LEU 387 far 0 99 0 - 6.2-13.3 H SER 79 - H LEU 87 far 0 71 0 - 8.6-10.6 H LEU 68 - H LEU 87 far 0 100 0 - 8.7-10.5 H LEU 68 - H LEU 387 far 0 100 0 - 9.0-16.2 Violated in 1 structures by 0.03 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.1-4.8 405=91, 404/401=78, 407/3.6=65, 3092/5.0=45...(15) H GLU 90 - H VAL 388 far 0 100 0 - 6.4-15.2 H ALA 63 - H VAL 388 far 0 90 0 - 7.3-15.0 H ALA 63 - H VAL 88 far 0 90 0 - 8.5-10.3 Violated in 3 structures by 0.03 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.88: H GLN 91 + H VAL 88 OK 80 85 98 96 3.1-5.3 4.6/367=50, 3155/3.0=48, 1150/321=43, 1159/4.0=30...(11) H GLU 85 + H VAL 88 OK 39 65 60 99 4.7-6.2 3.0/372=82, 3.6/3020=55, 4.5/362=50, 1089/1121=38...(10) H GLN 91 - H VAL 388 far 0 85 0 - 5.8-14.1 H GLU 85 - H VAL 388 far 0 65 0 - 7.0-13.1 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 2.2-3.4 364=96, 1110/4.2=40, 4.0/1119=36, 1107/1121=34...(22) H LEU 87 - H VAL 388 far 0 100 0 - 5.5-12.4 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 3.3-5.2 362=98, 359/369=85, 3.6/372=74, 1092/4.2=69...(21) HZ PHE 47 + H VAL 88 OK 90 92 98 100 2.4-4.4 321=91, 3153/3.0=84, 8203/4.0=72, ~95=54...(14) HZ PHE 47 - H VAL 388 far 0 92 0 - 6.5-12.8 H LEU 86 - H VAL 388 far 0 100 0 - 7.5-13.8 HD1 TRP 72 - H VAL 88 far 0 87 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.1-3.6 3.6=100 HA LEU 87 - H VAL 388 poor 18 100 45 39 3.4-12.4 4.0/3093=14, 847/5.1=13, 4.0/3098=6, 843/5.1=6...(6) Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.49: HA GLU 85 + H VAL 88 OK 49 98 50 100 3.5-5.6 3045=97, 3151/1121=53, 3032/4.0=50, 3.6/362=40...(15) HA GLU 90 - H VAL 88 far 0 65 0 - 5.8-7.4 HA GLU 90 - H VAL 388 far 0 65 0 - 5.9-17.4 HA GLU 85 - H VAL 388 far 0 98 0 - 5.9-12.7 HA LEU 68 - H VAL 88 far 0 100 0 - 7.8-10.4 Violated in 20 structures by 0.79 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 - 7.0-10.7 HA LEU 93 - H VAL 88 far 0 60 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.7-2.9 2.9=100 HA LEU 87 - H LEU 387 far 0 100 0 - 5.3-12.2 Violated in 0 structures by 0.00 A. Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.3-3.6 3.6=100 HA GLU 67 - H LEU 387 far 0 71 0 - 6.2-17.0 HA LEU 86 - H LEU 387 far 0 100 0 - 6.6-15.4 HA GLU 67 - H LEU 87 far 0 71 0 - 9.6-11.2 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 - 4.9-5.7 HA VAL 88 + H LEU 387 far 0 92 0 - 6.4-11.4 HA2 GLY 94 + H LEU 387 far 0 68 0 - 10.0-19.3 Violated in 20 structures by 1.31 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.5-5.1 2.9/359=95, 3.0/1092=89, 3.7/3099=72, 3.6/362=64...(12) HA LEU 87 - H LEU 386 far 5 99 5 - 5.6-13.3 Violated in 0 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.9-2.9 3.0=100 HA GLU 67 - H LEU 386 far 0 89 0 - 6.2-17.5 HA LEU 86 - H LEU 386 far 0 100 0 - 6.2-16.9 HA GLU 67 - H LEU 86 far 0 89 0 - 9.7-12.6 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 3.3-3.4 3.6=100 HA GLU 85 - H LEU 386 far 0 93 0 - 5.2-15.0 HA ALA 63 - H LEU 386 far 0 93 0 - 7.7-18.5 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 5.50 A increased from 4.68 A): 1 out of 8 assignments used, quality = 0.97: HA GLN 82 + H LEU 86 OK 97 100 100 97 3.6-5.6 385/360=74, 4.7/382=63, 6.7/361=42, 8.2/383=29...(7) HA GLN 91 - H LEU 386 far 0 93 0 - 6.8-16.8 HA LEU 89 - H LEU 86 far 0 83 0 - 6.8-8.3 HA GLN 91 - H LEU 86 far 0 93 0 - 7.3-10.9 HA GLN 82 - H LEU 386 far 0 100 0 - 7.5-18.9 HA PRO 112 - H LEU 386 far 0 73 0 - 8.4-17.5 HA PRO 112 - H LEU 86 far 0 73 0 - 8.7-10.5 HA LEU 89 - H LEU 386 far 0 83 0 - 9.2-16.5 Violated in 2 structures by 0.01 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 4.70 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 3.3-4.8 3062/3080=67, 2975/1098=66, 1784/1101=61, 3.6/361=60...(12) HA MET 83 - H LEU 386 far 0 99 0 - 7.9-16.8 Violated in 1 structures by 0.01 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 11 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.1-3.7 3.6/360=68, 3.0/361=59, 3016=56, 3131/1092=48...(18) HA ARG 66 - H LEU 86 far 0 78 0 - 5.7-8.7 HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.9-7.8 HA LYS 80 - H LEU 86 far 0 96 0 - 5.9-8.8 HD3 PRO 112 - H LEU 386 far 0 63 0 - 6.1-17.0 HA LEU 84 - H LEU 386 far 0 92 0 - 6.3-12.3 HA LYS 80 - H LEU 386 far 0 96 0 - 6.9-14.8 HA ARG 66 - H LEU 386 far 0 78 0 - 6.9-13.2 HA GLU 113 - H LEU 386 far 0 83 0 - 7.9-18.2 HA LEU 62 - H LEU 86 far 0 100 0 - 8.9-11.8 HA LEU 62 - H LEU 386 far 0 100 0 - 9.0-14.5 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 2.6-2.7 3.0=100 HA ALA 63 - H GLU 385 far 0 78 0 - 7.2-16.3 HA GLU 85 - H GLU 385 far 0 99 0 - 8.0-15.1 HA LEU 68 - H GLU 385 far 0 96 0 - 8.1-17.7 HA ALA 63 - H GLU 85 far 0 78 0 - 9.2-13.7 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 = 0.40: HA GLN 82 + H GLU 85 OK 40 96 50 83 3.6-4.7 3.6/356=37, 2930=33, 381/360=23, 6.7/354=17...(9) HA GLN 91 - H GLU 385 far 0 60 0 - 6.5-18.0 HA GLN 82 - H GLU 385 far 0 96 0 - 7.3-19.1 HA LEU 89 - H GLU 85 far 0 100 0 - 7.6-9.2 HA LEU 65 - H GLU 85 far 0 76 0 - 9.0-12.5 HA LEU 65 - H GLU 385 far 0 76 0 - 9.1-15.6 HA LEU 89 - H GLU 385 far 0 100 0 - 9.7-16.0 HA GLN 91 - H GLU 85 far 0 60 0 - 9.9-13.1 Violated in 17 structures by 0.39 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 3.3-3.6 3.6=100 HA LYS 80 - H GLU 85 far 5 96 5 - 4.3-6.3 HA ARG 66 - H GLU 85 far 2 78 3 - 4.3-9.1 HD3 PRO 112 - H GLU 85 far 0 63 0 - 5.3-7.9 HA LEU 84 - H GLU 385 far 0 92 0 - 6.2-12.0 HA ARG 66 - H GLU 385 far 0 78 0 - 7.1-11.0 HA LYS 80 - H GLU 385 far 0 96 0 - 8.0-14.8 HA LEU 62 - H GLU 85 far 0 100 0 - 8.7-11.7 HD3 PRO 112 - H GLU 385 far 0 63 0 - 8.7-16.8 HA GLU 113 - H GLU 385 far 0 83 0 - 9.2-17.8 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 7 assignments used, quality = 0.98: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.6-2.9 3.0=100 HA LYS 80 + H LEU 84 OK 70 96 80 92 2.4-4.5 2861/3025=32, 2903/353=26, 1639/1647=24, 2904=21...(14) HA ARG 66 - H LEU 84 far 0 78 0 - 5.0-9.3 HA LYS 80 - H LEU 384 far 0 96 0 - 6.5-13.0 HA LEU 84 - H LEU 384 far 0 92 0 - 6.7-10.9 HA ARG 66 - H LEU 384 far 0 78 0 - 7.5-12.2 HD3 PRO 112 - H LEU 84 far 0 63 0 - 8.2-10.6 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 2 assignments used, quality = 0.97: H GLN 64 + HE22 GLN 64 OK 97 99 98 100 4.1-5.3 188/1.7=94, 907/3.5=92, 908/3.5=91, 909/4.6=79...(14) H LEU 62 - HE22 GLN 64 far 2 100 3 - 5.1-8.0 Violated in 5 structures by 0.06 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 4.08 A increased from 3.44 A): 1 out of 7 assignments used, quality = 0.93: HA GLU 60 + H ALA 63 OK 93 97 100 96 3.1-4.5 2225/900=76, 3.6/178=52, 2247/176=24, ~863=21...(8) HA ALA 117 - H ALA 63 far 0 99 0 - 6.9-14.0 HA GLU 67 - H ALA 63 far 0 78 0 - 8.4-9.5 HA GLU 60 - H ALA 363 far 0 97 0 - 8.5-12.3 HA2 GLY 57 - H ALA 63 far 0 68 0 - 8.5-9.7 HA THR 56 - H ALA 63 far 0 85 0 - 8.8-10.5 HA ALA 117 - H ALA 363 far 0 99 0 - 9.4-15.3 Violated in 6 structures by 0.07 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 - 4.7-5.3 HA GLU 114 - H ALA 63 far 0 92 0 - 7.3-15.0 HA TYR 52 - H ALA 63 far 0 100 0 - 7.4-9.0 HA TYR 52 - H ALA 363 far 0 100 0 - 7.4-16.7 HA ALA 63 - H ALA 363 far 0 100 0 - 7.5-11.8 HA GLU 85 - H ALA 363 far 0 60 0 - 7.6-15.3 HA GLU 114 - H ALA 363 far 0 92 0 - 8.4-17.1 HA GLU 85 - H ALA 63 far 0 60 0 - 8.8-12.9 HD2 PRO 58 - H ALA 63 far 0 97 0 - 9.3-10.5 HA GLN 64 - H ALA 363 far 0 87 0 - 10.0-13.9 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 3.2-3.5 3.6=100 HA GLU 113 + H ALA 63 OK 25 83 48 64 3.2-11.7 3.9/896=22, 3837/5.1=22, 8156/5.1=17, 769/901=9...(7) HA GLU 113 - H ALA 363 far 4 83 5 - 3.8-12.8 HA2 GLY 94 - H ALA 363 far 4 81 5 - 4.0-19.3 HA3 GLY 94 - H ALA 363 far 0 97 0 - 5.6-19.9 HA LEU 62 - H ALA 363 far 0 100 0 - 5.9-9.2 HA ARG 66 - H ALA 63 far 0 78 0 - 6.5-8.4 HA LEU 93 - H ALA 363 far 0 68 0 - 6.7-17.2 HD3 PRO 112 - H ALA 363 far 0 63 0 - 6.8-14.6 HA ARG 66 - H ALA 363 far 0 78 0 - 7.9-12.0 HD3 PRO 112 - H ALA 63 far 0 63 0 - 8.1-11.7 HA LEU 93 - H ALA 63 far 0 68 0 - 8.2-11.1 HA2 GLY 94 - H ALA 63 far 0 81 0 - 9.6-12.8 HA LEU 45 - H ALA 363 far 0 92 0 - 9.7-23.7 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 8.7-10.5 HA ALA 117 + H GLN 64 far 0 73 0 - 9.2-16.5 HA THR 56 + H GLN 64 far 0 96 0 - 9.2-11.0 HA ALA 117 + H GLN 364 far 0 73 0 - 10.0-17.2 Violated in 20 structures by 4.75 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 9 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 3.1-3.6 3.6=66, 2.1/1697=65, 3.0/180=48, ~2062=11...(12) HA PHE 50 - H GLN 64 far 0 90 0 - 5.3-9.3 HA PHE 50 - H GLN 364 far 0 90 0 - 5.6-19.6 HD2 PRO 112 - H GLN 364 far 0 99 0 - 5.7-16.5 HA ALA 63 - H GLN 364 far 0 73 0 - 6.9-13.8 HA TYR 52 - H GLN 64 far 0 73 0 - 7.4-9.5 HA TYR 52 - H GLN 364 far 0 73 0 - 8.3-16.9 HD2 PRO 112 - H GLN 64 far 0 99 0 - 8.6-14.2 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 = 0.89: HA GLN 64 + HE22 GLN 64 OK 89 95 95 99 5.5-6.0 5.5=99 HA PHE 50 - HE22 GLN 64 far 10 99 10 - 5.5-8.3 HA PHE 50 - HE22 GLN 364 lone 0 99 33 1 5.0-21.2 HD2 PRO 112 - HE22 GLN 364 far 0 100 0 - 7.5-20.7 Violated in 19 structures by 0.21 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 1 out of 8 assignments used, quality = 0.99: HA GLN 64 + HE21 GLN 64 OK 99 100 100 99 4.4-5.3 5.5=99 HA ALA 63 - HE21 GLN 64 far 6 73 8 - 6.0-7.1 HA PHE 50 - HE21 GLN 64 far 5 90 5 - 4.8-8.5 HA PHE 50 - HE21 GLN 364 lone 0 90 35 1 4.9-20.6 HA TYR 52 - HE21 GLN 64 lone 0 73 50 1 5.2-7.8 HA TYR 52 - HE21 GLN 364 far 0 73 0 - 6.3-17.2 HD2 PRO 112 - HE21 GLN 364 far 0 99 0 - 7.3-19.0 HA ALA 63 - HE21 GLN 364 far 0 73 0 - 9.2-15.8 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 2.0-2.6 3.4/677=43, 4.6=38, 1961/4.3=29, 662/675=29...(19) H LEU 87 - H PHE 47 far 0 87 0 - 9.9-11.7 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 = 0.80: H GLU 60 + H GLY 57 OK 80 98 83 99 5.2-6.3 1776/827=74, 859/4.8=58, 2239/824=54, 6.6/399=43...(8) H GLU 60 - H GLY 357 far 0 98 0 - 7.5-12.6 Violated in 13 structures by 0.34 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 6 assignments used, quality = 0.00: HE22 GLN 59 - H GLY 57 poor 17 96 23 78 4.1-11.3 6.6/398=26, 866/4.8=25, ~845=15, ~2128=14...(10) HE22 GLN 59 - H GLY 357 far 0 96 0 - 7.1-12.7 QD PHE 92 - H GLY 357 far 0 90 0 - 7.5-14.4 HZ PHE 92 - H GLY 357 far 0 97 0 - 7.6-14.6 HZ PHE 92 - H GLY 57 far 0 97 0 - 8.2-10.8 QD PHE 92 - H GLY 57 far 0 90 0 - 8.6-11.0 Violated in 19 structures by 2.47 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + H GLY 57 OK 96 96 100 100 2.3-3.7 2183/821=74, 236/827=67, 48/4.8=64, 46/5.8=50...(16) QE TYR 52 - H GLY 357 far 14 96 15 - 4.4-11.4 Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 1.9-3.4 365=95, 1121/4.1=44, 2768/4.1=34, 3160/4.5=33...(19) H VAL 88 - H LEU 389 far 0 100 0 - 6.9-12.6 Violated in 1 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 1 out of 7 assignments used, quality = 0.45: QE PHE 47 + H GLU 90 OK 45 99 50 91 3.6-5.8 425/406=32, 95/6.5=31, 98/403=31, 316/6.9=27...(11) HH2 TRP 72 - H GLU 90 poor 15 76 20 - 4.4-8.5 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 5.5-10.8 QE PHE 47 - H GLU 390 far 0 99 0 - 7.5-13.4 H GLU 67 - H GLU 390 far 0 95 0 - 8.0-17.9 H GLU 67 - H GLU 90 far 0 95 0 - 9.6-11.8 HH2 TRP 72 - H GLU 390 far 0 76 0 - 9.9-17.0 Violated in 5 structures by 0.16 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.92: H GLN 91 + H GLU 90 OK 92 98 100 94 2.0-3.3 1157/3.3=54, 4.6=51, 413/406=31, 3155/6.5=16...(13) H ALA 115 - H GLU 390 far 0 83 0 - 5.6-19.3 H GLN 91 - H GLU 390 far 0 98 0 - 7.5-17.2 H ALA 115 - H GLU 90 far 0 83 0 - 8.8-9.9 H VAL 119 - H GLU 390 far 0 73 0 - 9.9-21.2 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 5 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.4-3.3 412=94, 1131/1146=44, 3.9/1144=36, 401/367=32...(16) H ALA 116 - H GLU 390 far 0 100 0 - 4.9-17.5 H LEU 89 - H GLU 390 far 0 100 0 - 5.2-15.8 H GLN 59 - H GLU 390 far 0 85 0 - 9.1-19.0 H ALA 116 - H GLU 90 far 0 100 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 5.04 A increased from 4.75 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.1-4.8 367=100, 401/404=80, 3.6/407=68, 5.0/3092=48...(15) H VAL 88 - H GLU 390 far 0 100 0 - 6.4-15.2 Violated in 2 structures by 0.01 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 3.7-4.8 413/403=78, 2935/3.6=60, 1164/1143=50, 425/402=42...(14) H PHE 92 - H GLU 390 far 0 95 0 - 7.1-16.1 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 2 assignments used, quality = 0.90: HA LEU 87 + H GLU 90 OK 90 100 93 97 3.3-5.3 3.6/367=53, 3204/1143=53, 4.0/3092=49, 5.4/408=39...(9) HA LEU 87 - H GLU 390 far 0 100 0 - 6.9-15.7 Violated in 3 structures by 0.06 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.94: HA LEU 86 + H GLU 90 OK 94 96 100 98 2.3-4.8 3087=70, 1886/1146=48, 3088/404=46, 5.4/407=41...(8) HA LEU 86 - H GLU 390 far 0 96 0 - 7.8-18.4 Violated in 1 structures by 0.00 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 2 81 3 - 4.0-6.8 HA GLU 85 - H GLU 390 far 0 81 0 - 4.4-15.6 HA GLU 90 - H GLU 390 far 0 92 0 - 6.4-20.5 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 13 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.3-3.6 3.6=100 HA GLN 91 - H GLU 90 far 0 65 0 - 4.7-5.5 HA GLN 91 - H GLU 390 far 0 65 0 - 5.5-18.3 HA LEU 89 - H GLU 390 far 0 99 0 - 5.6-16.9 HA ALA 116 - H GLU 390 far 0 87 0 - 6.2-17.7 HA GLN 59 - H GLU 390 far 0 95 0 - 7.3-17.8 HA LEU 65 - H GLU 90 far 0 71 0 - 7.5-9.3 HA ALA 115 - H GLU 390 far 0 99 0 - 7.9-21.0 HA LEU 65 - H GLU 390 far 0 71 0 - 8.2-14.7 HA GLN 82 - H GLU 90 far 0 97 0 - 8.4-10.8 HA GLN 82 - H GLU 390 far 0 97 0 - 8.8-20.5 HA GLN 59 - H GLU 90 far 0 95 0 - 9.6-13.2 HA ALA 115 - H GLU 90 far 0 99 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 17 assignments used, quality = 0.21: HD3 PRO 112 + H GLU 90 OK 21 65 38 87 4.4-6.3 470/404=60, 3753/4.8=33, 3758/4.6=33, 3754/1146=25 HA LEU 62 - H GLU 390 poor 14 100 30 47 4.0-14.4 2292=14, 779/2311=11, 4.3/2299=10, 3.9/8311=8...(8) HD3 PRO 112 - H GLU 390 far 5 65 8 - 4.8-17.0 HA GLU 113 - H GLU 390 far 4 85 5 - 4.4-18.0 HA ARG 66 - H GLU 390 far 0 81 0 - 5.6-15.1 HA LEU 62 - H GLU 90 far 0 100 0 - 5.7-9.3 HA2 GLY 94 - H GLU 390 far 0 78 0 - 6.3-20.4 HA LEU 84 - H GLU 90 far 0 90 0 - 6.3-8.0 HA3 GLY 94 - H GLU 390 far 0 98 0 - 6.7-21.3 HA ARG 66 - H GLU 90 far 0 81 0 - 6.9-9.1 HA LEU 93 - H GLU 90 far 0 65 0 - 7.2-8.7 HA LEU 84 - H GLU 390 far 0 90 0 - 7.4-14.4 HA2 GLY 94 - H GLU 90 far 0 78 0 - 7.8-9.4 HA3 GLY 94 - H GLU 90 far 0 98 0 - 8.7-10.1 HA LEU 45 - H GLU 90 far 0 90 0 - 8.9-14.6 HA GLU 113 - H GLU 90 far 0 85 0 - 9.3-11.2 HA LEU 93 - H GLU 390 far 0 65 0 - 9.5-20.2 Violated in 18 structures by 0.68 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 12 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.4-3.3 404=97, 1146/1131=44, 1144/3.9=36, 405/401=30...(16) H ALA 117 - H GLN 401 far 0 87 0 - 4.6-18.5 H GLU 90 - H LEU 389 far 0 97 0 - 5.2-15.8 H GLY 94 - H LEU 389 far 0 87 0 - 5.8-16.8 H ALA 63 - H LEU 89 far 0 60 0 - 7.1-9.9 H ALA 63 - H LEU 389 far 0 60 0 - 7.4-14.6 H GLY 94 - H LEU 89 far 0 87 0 - 7.8-8.9 H GLY 94 - H GLN 101 far 0 70 0 - 8.1-10.1 H ALA 117 - H LEU 389 far 0 100 0 - 8.7-16.9 H ALA 117 - H GLN 101 far 0 87 0 - 9.5-12.9 H ALA 117 - H LEU 89 far 0 100 0 - 9.6-11.7 H GLY 94 - H GLN 401 far 0 70 0 - 9.8-21.5 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 1.9-2.6 420=85, 4.0/1158=29, 427/3.0=28, 406/403=27...(15) H PHE 92 - H GLN 391 far 0 99 0 - 4.6-15.0 Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 5.50 A increased from 4.65 A): 1 out of 10 assignments used, quality = 0.87: HA ARG 48 + HE21 GLN 91 OK 87 97 93 98 2.0-5.4 1996=84, 1995/1.7=80, ~1162=14, 3.4/1064=14 HA ARG 66 - HE21 GLN 391 far 9 76 13 - 5.4-17.6 HD3 PRO 112 - HE21 GLN 391 far 0 89 0 - 7.5-18.2 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 7.6-14.0 HA ARG 48 - HE21 GLN 391 far 0 97 0 - 7.7-17.2 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 7.8-12.1 HA GLU 113 - HE21 GLN 391 far 0 71 0 - 8.6-19.5 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 8.6-19.6 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.1-12.3 HD2 PRO 97 - HE21 GLN 391 far 0 100 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 9 assignments used, quality = 0.98: HA GLN 91 + HE21 GLN 91 OK 95 100 98 97 2.1-5.5 5.5=73, 1858/1.7=70, ~1155=31, 1860/447=28...(6) HA PHE 92 + HE21 GLN 91 OK 68 81 95 89 1.8-5.7 5.4/1859=34, 3232/1064=33, 449/447=29, 380/4.0=24...(8) HA PHE 92 - HE21 GLN 391 far 12 81 15 - 3.3-12.8 HA GLN 91 - HE21 GLN 391 far 7 100 8 - 5.4-16.7 HA GLN 59 - HE21 GLN 391 far 5 90 5 - 3.8-17.8 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 6.4-12.2 HA PRO 112 - HE21 GLN 391 far 0 99 0 - 6.8-17.1 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 7.7-12.6 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.8-11.5 Violated in 1 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 99 3.2-7.2 ~1719=80, 2.1/1064=70, ~446=58, 3.0/447=49...(7) HA CYS 49 - HE21 GLN 91 poor 12 85 28 53 4.2-7.9 5.3/414=48, 5.9/1064=9 HA ALA 95 - HE21 GLN 391 far 7 95 8 - 5.5-14.5 HA LEU 87 - HE21 GLN 91 far 5 92 5 - 5.5-10.5 HA LEU 87 - HE21 GLN 391 far 0 92 0 - 9.3-15.4 HA CYS 49 - HE21 GLN 391 far 0 85 0 - 9.5-20.3 Violated in 3 structures by 0.10 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 0 99 0 - 5.0-13.3 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 7.4-15.0 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 91 - HE21 GLN 391 far 0 99 0 - 5.0-13.3 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.4-3.4 421=99, 444/429=53, 438/430=36, 440/4.5=35...(19) H LEU 62 - H PHE 392 poor 14 81 30 59 2.2-13.3 3.0/428=21, 4.4/1172=8, 3242/3.0=7, 186/4.4=7...(15) H GLN 64 - H PHE 392 far 0 96 0 - 4.4-15.9 H LEU 62 - H PHE 92 far 0 81 0 - 5.4-8.2 H GLN 64 - H PHE 92 far 0 96 0 - 6.8-10.0 H LEU 93 - H PHE 392 far 0 99 0 - 7.3-15.4 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 1.9-2.6 413=99, 1158/4.0=33, 3.0/427=31, 403/406=29...(17) H GLN 91 - H PHE 392 far 0 100 0 - 4.6-15.0 H ALA 115 - H PHE 392 far 0 65 0 - 6.3-16.2 H ALA 115 - H PHE 92 far 0 65 0 - 8.2-10.1 H VAL 119 - H PHE 392 far 0 89 0 - 9.0-18.3 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + H LEU 93 OK 99 100 100 99 2.4-3.4 419=84, 429/444=52, 430/438=34, 4.5/440=34...(19) H PHE 92 - H LEU 393 far 0 100 0 - 7.3-15.4 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 = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.7-3.2 438=93, 765/1178=35, 4.0/1176=31, 421/430=28...(19) H LEU 62 - H GLY 394 poor 11 81 38 36 1.8-15.7 4.4/8217=19, 177=6, 3305/3.0=2, 3309/3.0=2...(10) H LEU 93 - H GLY 394 far 0 99 0 - 4.0-18.1 H GLN 64 - H GLY 394 far 0 96 0 - 6.1-18.6 H LEU 62 - H GLY 94 far 0 81 0 - 6.8-9.3 HE1 HIS 51 - H GLY 94 far 0 89 0 - 8.6-14.8 H GLN 64 - H GLY 94 far 0 96 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 1.8-2.9 431=100, 1177/2.9=31, 2.9/450=25, 434/3.0=22...(17) H ALA 61 - H ALA 395 lone 2 97 33 7 1.8-14.1 1725/2.9=3, ~3310=2, 162/163=1 H GLY 94 - H ALA 395 far 0 100 0 - 4.8-17.5 H ALA 117 - H ALA 395 far 0 85 0 - 5.1-17.5 H ALA 61 - H ALA 95 far 0 97 0 - 6.0-8.0 H ALA 117 - H ALA 95 far 0 85 0 - 9.8-11.9 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 10 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.8-4.2 4.5=100 QD PHE 92 + H PHE 392 OK 29 99 35 83 2.2-10.2 1149/413=55, 129=16, 2760/2769=12, 1852/428=12...(15) HE22 GLN 59 - H PHE 392 far 2 100 3 - 4.4-18.4 HZ PHE 92 - H PHE 392 far 2 87 3 - 5.0-13.5 H PHE 50 - H PHE 92 far 0 92 0 - 6.2-10.9 H LEU 96 - H PHE 92 far 0 71 0 - 6.8-8.7 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.3-7.9 H LEU 96 - H PHE 392 far 0 71 0 - 7.9-15.2 HE22 GLN 59 - H PHE 92 far 0 100 0 - 9.2-13.5 HE22 GLN 107 - H PHE 92 far 0 97 0 - 9.8-17.1 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 = 0.85: QE PHE 47 + H PHE 92 OK 85 100 85 100 3.9-6.5 2397/1170=82, 2405/1171=74, 3154/3158=60, 402/406=55...(12) H GLU 67 - H PHE 392 far 0 81 0 - 7.0-16.6 QE PHE 47 - H PHE 392 far 0 100 0 - 7.2-12.1 H GLU 67 - H PHE 92 far 0 81 0 - 8.2-10.9 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 8.5-13.0 Violated in 1 structures by 0.09 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.50 A increased from 5.06 A): 1 out of 6 assignments used, quality = 0.85: H ALA 95 + H PHE 92 OK 85 100 85 100 4.7-6.1 449/3.0=91, 431/430=79, 1111/1728=69, 1860/3.6=69...(13) H ALA 95 - H PHE 392 far 5 100 5 - 4.4-15.0 HE21 GLN 59 - H PHE 392 far 2 100 3 - 5.2-17.3 HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.3-10.7 HE21 GLN 101 - H PHE 392 far 0 100 0 - 8.8-18.1 HE21 GLN 59 - H PHE 92 far 0 100 0 - 9.7-13.7 Violated in 1 structures by 0.03 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 3.1-3.6 3.6=97, 3.0/413=55, 5.9/429=21, 1860/426=18...(15) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.5-2.8 3.0=100 HA GLN 91 - H PHE 392 far 10 98 10 - 3.8-16.2 HA GLN 59 - H PHE 392 far 4 76 5 - 2.7-15.3 HA PRO 112 - H PHE 392 far 0 100 0 - 4.5-12.9 HA PRO 112 - H PHE 92 far 0 100 0 - 4.8-7.1 HA PHE 92 - H PHE 392 far 0 93 0 - 5.6-12.8 HB3 SER 111 - H PHE 392 far 0 92 0 - 7.1-18.2 HA GLN 59 - H PHE 92 far 0 76 0 - 7.3-9.8 HB3 SER 111 - H PHE 92 far 0 92 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 1 out of 9 assignments used, quality = 0.22: HA LEU 62 + H PHE 92 OK 22 73 40 75 3.6-6.6 3.9/1172=25, 2368/1170=24, 1852/4.5=23, 4.9/1166=15...(10) HA LEU 62 - H PHE 392 poor 17 73 38 63 1.4-12.5 3220/3.6=15, 3.9/1172=12, 3.0/419=9, 3.0/1168=9...(14) HA2 GLY 94 - H PHE 392 far 5 100 5 - 3.8-17.8 HA LEU 93 - H PHE 92 far 0 100 0 - 5.1-5.7 HA2 GLY 94 - H PHE 92 far 0 100 0 - 5.3-6.5 HA LEU 84 - H PHE 92 far 0 99 0 - 7.8-10.7 HA LEU 93 - H PHE 392 far 0 100 0 - 8.3-16.8 HA LEU 45 - H PHE 92 far 0 99 0 - 9.3-15.3 HA LEU 84 - H PHE 392 far 0 99 0 - 9.3-13.3 Violated in 17 structures by 1.26 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.81: HB2 PHE 92 + H PHE 92 OK 81 89 100 91 2.1-2.7 4.0=54, 444/421=37, 2.4/129=23, 8286/1170=19...(12) HD2 ARG 66 - H PHE 392 far 2 100 3 - 3.5-17.0 HB2 PHE 92 - H PHE 392 far 0 89 0 - 5.0-13.3 HD2 ARG 66 - H PHE 92 far 0 100 0 - 8.2-11.0 HB2 CYS 49 - H PHE 92 far 0 100 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.9-4.5 421/438=73, 426/431=50, 3.0/435=45, 3.6/1861=43...(17) H PHE 92 - H GLY 394 far 2 99 3 - 5.3-16.7 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 = 0.97: H ALA 95 + H GLY 94 OK 97 100 98 100 1.8-2.9 423=96, 2.9/1177=31, 450/2.9=25, 3.0/434=22...(17) HE21 GLN 59 - H GLY 394 far 0 100 0 - 4.3-18.7 HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.6-6.8 H ALA 95 - H GLY 394 far 0 100 0 - 4.8-17.5 HE21 GLN 101 - H GLY 394 far 0 100 0 - 7.2-19.9 H GLY 57 - H GLY 394 far 0 100 0 - 7.3-19.8 HE21 GLN 59 - H GLY 94 far 0 100 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 3 out of 6 assignments used, quality = 0.94: QD PHE 92 + H GLY 94 OK 84 93 90 100 1.9-5.3 4.6/438=54, 2.4/437=47, 3289/1180=44, 4.5/430=42...(18) H LEU 96 + H GLY 94 OK 49 100 50 97 3.4-5.7 4.6/431=56, 3.6/1177=51, 3.6/434=44, 461/2.9=32...(8) QD PHE 92 + H GLY 394 OK 25 93 48 57 1.8-12.4 147/8217=24, 2.4/437=6, 107/3.0=6, 2.2/130=6...(15) HE22 GLN 59 - H GLY 394 far 2 87 3 - 4.7-19.6 H LEU 96 - H GLY 394 far 0 100 0 - 5.6-16.8 HE22 GLN 59 - H GLY 94 far 0 87 0 - 8.6-14.2 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 = 0.50: HE21 GLN 91 + H GLY 94 OK 35 60 63 92 2.7-7.2 447/431=60, 1720/1177=39, 1859/1861=30, 6.7/430=28...(8) HE22 GLN 105 + H GLY 94 OK 23 99 28 84 4.6-9.4 1230/1179=45, 1231/1180=38, 521/3.6=36, 521/2.9=11...(6) HE22 GLN 101 - H GLY 94 far 5 96 5 - 5.0-6.7 HE22 GLN 101 - H GLY 394 far 0 96 0 - 6.5-21.3 HE21 GLN 91 - H GLY 394 far 0 60 0 - 7.0-16.7 HE22 GLN 105 - H GLY 394 far 0 99 0 - 8.4-21.3 Violated in 2 structures by 0.12 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 95 + H GLY 94 OK 97 100 98 100 4.5-5.5 3.0/431=97, 2.1/1177=86, 6.3=58, 6.2/1181=33...(12) HA ALA 95 - H GLY 394 far 5 100 5 - 5.0-16.6 HA LEU 87 - H GLY 94 far 0 100 0 - 7.7-10.7 HA LEU 87 - H GLY 394 far 0 100 0 - 10.0-18.7 Violated in 1 structures by 0.01 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.92 A increased from 3.69 A): 2 out of 11 assignments used, quality = 0.96: HA PHE 92 + H GLY 94 OK 90 93 98 99 2.8-4.2 3.6/438=57, 449/431=51, 3.0/430=45, 3232/1177=35...(16) HA GLN 91 + H GLY 94 OK 63 98 68 95 3.2-4.3 3220/2.9=43, 3.6/430=40, 1861=40, 1860/431=36...(11) HA PRO 112 - H GLY 394 far 10 100 10 - 0.7-15.3 HA GLN 59 - H GLY 394 poor 6 76 38 22 1.4-17.1 2289/8217=6, 2215/438=5, 877/177=4, 2.9/162=2...(9) HA PHE 92 - H GLY 394 far 0 93 0 - 4.9-15.6 HB3 SER 111 - H GLY 394 far 0 92 0 - 6.4-20.6 HA GLN 91 - H GLY 394 far 0 98 0 - 6.4-19.6 HA PRO 112 - H GLY 94 far 0 100 0 - 6.6-8.8 HA GLN 59 - H GLY 94 far 0 76 0 - 7.6-11.2 HA GLN 105 - H GLY 94 far 0 100 0 - 7.8-12.9 HA GLN 105 - H GLY 394 far 0 100 0 - 10.0-23.1 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 2.3-2.5 2.9=100 HA LEU 93 + H GLY 94 OK 84 96 90 97 2.8-3.5 3.6=55, 2.9/438=38, 2.9/1178=28, 2.9/1176=27...(17) HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.6-3.0 2.9=100 HA LEU 62 - H GLY 394 far 0 89 0 - 3.6-15.5 HA2 GLY 94 - H GLY 394 far 0 99 0 - 4.3-20.4 HA LEU 93 - H GLY 394 far 0 96 0 - 4.4-19.0 HA3 GLY 94 - H GLY 394 far 0 73 0 - 4.7-20.7 HA LEU 62 - H GLY 94 far 0 89 0 - 6.0-9.0 HA LEU 45 - H GLY 94 far 0 100 0 - 9.1-17.2 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 4 assignments used, quality = 1.00: HB2 PHE 92 + H GLY 94 OK 100 100 100 100 4.3-4.9 444/438=85, 4.0/430=64, 3.0/435=50, 2.4/432=47...(17) HB2 PHE 92 - H GLY 394 poor 13 100 28 47 2.7-16.0 3238/8217=27, 2.4/432=14, 4.4/130=6, ~107=5...(7) HB2 CYS 49 - H GLY 94 far 0 85 0 - 6.9-15.4 HD2 ARG 66 - H GLY 394 far 0 97 0 - 7.6-20.4 Violated in 6 structures by 0.02 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.7-3.2 422=89, 1178/765=36, 1176/4.0=33, 430/421=30...(19) H GLY 94 - H LEU 393 far 2 100 3 - 4.0-18.1 H ALA 117 - H LEU 393 far 0 85 0 - 4.8-17.3 H ALA 61 - H LEU 393 far 0 97 0 - 5.0-15.2 H ALA 61 - H LEU 93 far 0 97 0 - 5.7-9.5 H ALA 117 - H LEU 93 far 0 85 0 - 7.2-10.1 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 9 assignments used, quality = 0.93: H ALA 95 + H LEU 93 OK 93 97 95 100 4.0-4.9 431/438=85, 449/3.6=72, 426/421=51, 3.4/3309=48...(17) HE21 GLN 59 - H LEU 393 poor 17 99 38 46 4.2-17.8 165/161=9, 5.5/2215=7, 3355/3357=7, 3.9/2214=7...(11) H ALA 95 - H LEU 393 far 5 97 5 - 3.6-16.2 HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.1-9.3 HE21 GLN 101 - H LEU 393 far 0 100 0 - 6.2-18.8 HE21 GLN 59 - H LEU 93 far 0 99 0 - 7.7-13.1 HE21 GLN 64 - H LEU 393 far 0 63 0 - 9.2-20.1 H GLY 57 - H LEU 393 far 0 99 0 - 9.6-19.7 HE21 GLN 64 - H LEU 93 far 0 63 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 1 out of 11 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 1.3-3.5 2.4/444=75, 4.6=65, 4.5/421=43, 3289/3294=41...(31) HZ PHE 92 - H LEU 93 poor 16 71 23 - 3.8-7.0 QD PHE 92 - H LEU 393 far 15 100 15 - 3.9-11.9 HE22 GLN 59 - H LEU 393 far 12 100 13 - 4.1-18.9 HZ PHE 92 - H LEU 393 far 9 71 13 - 2.6-13.7 H LEU 96 - H LEU 93 far 0 87 0 - 5.1-7.6 H LEU 96 - H LEU 393 far 0 87 0 - 5.8-15.9 H PHE 50 - H LEU 93 far 0 78 0 - 6.9-13.0 HE22 GLN 107 - H LEU 93 far 0 89 0 - 7.0-14.1 HE22 GLN 59 - H LEU 93 far 0 100 0 - 7.5-13.3 HE22 GLN 107 - H LEU 393 far 0 89 0 - 8.3-23.0 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + H LEU 93 far 0 100 0 - 6.2-9.4 QE PHE 47 + H LEU 393 far 0 100 0 - 9.6-14.2 H ARG 103 + H LEU 93 far 0 97 0 - 9.9-12.5 Violated in 20 structures by 1.67 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 3.3-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 32 98 35 94 4.1-5.1 3.6/421=53, 1861/438=28, 5.9/444=26, 1863=22...(13) HA GLN 59 - H LEU 393 poor 13 76 38 44 2.5-15.8 2215=9, 2.9/161=8, 2195/1173=6, 2.5/2214=5...(15) HA PRO 112 - H LEU 93 far 12 100 13 - 3.7-6.4 HA PRO 112 - H LEU 393 far 5 100 5 - 3.2-14.8 HA GLN 91 - H LEU 393 far 0 98 0 - 5.1-18.0 HA GLN 59 - H LEU 93 far 0 76 0 - 5.3-10.4 HB3 SER 111 - H LEU 393 far 0 92 0 - 5.4-18.6 HA PHE 92 - H LEU 393 far 0 93 0 - 6.8-14.3 HA GLN 105 - H LEU 93 far 0 100 0 - 7.2-10.9 HB3 SER 111 - H LEU 93 far 0 92 0 - 8.3-11.8 QA GLY 121 - H LEU 393 far 0 100 0 - 9.5-21.1 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.4-2.8 2.9=100 HA2 GLY 94 - H LEU 393 far 5 99 5 - 2.1-18.9 HA2 GLY 94 - H LEU 93 far 0 99 0 - 5.0-5.5 HA LEU 93 - H LEU 393 far 0 100 0 - 7.0-18.3 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 5 assignments used, quality = 0.96: HB2 PHE 92 + H LEU 93 OK 96 98 100 98 1.8-2.6 2.4/440=54, 429/421=47, 4.7=45, 1.8/3246=32...(21) HB2 PHE 92 - H LEU 393 far 0 98 0 - 5.1-15.2 HD2 ARG 66 - H LEU 393 far 0 100 0 - 7.1-18.6 HB2 CYS 49 - H LEU 93 far 0 96 0 - 9.4-17.0 HD2 ARG 66 - H LEU 93 far 0 100 0 - 9.6-13.9 Violated in 7 structures by 0.07 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.81 A increased from 3.21 A): 2 out of 6 assignments used, quality = 0.98: H LEU 96 + H ALA 95 OK 96 100 100 96 1.7-3.8 3.6/1111=62, 4.6=56, 4.9/1113=26, 461/3.4=22...(10) QD PHE 92 + H ALA 95 OK 58 93 65 96 2.5-5.3 3.7/449=44, 4.5/426=25, 432/431=24, 4.6/439=23...(21) QD PHE 92 - H ALA 395 far 9 93 10 - 1.4-10.7 HE22 GLN 59 - H ALA 395 far 4 87 5 - 3.9-17.6 H LEU 96 - H ALA 395 far 0 100 0 - 4.7-14.7 HE22 GLN 59 - H ALA 95 far 0 87 0 - 8.1-13.0 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 = 0.55: HE22 GLN 91 + H ALA 95 OK 55 100 55 100 2.1-6.4 1.7/447=87, 1719/1111=83, ~1720=48, 1858/1860=42...(11) HE22 GLN 91 - H ALA 395 far 5 100 5 - 5.1-14.3 Violated in 1 structures by 0.07 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.34: HE21 GLN 91 + H ALA 95 OK 34 60 58 99 1.9-7.5 1.7/446=73, 1720/1111=58, ~1719=55, 1859/1860=39...(11) HE22 GLN 101 - H ALA 95 poor 19 96 20 - 4.6-6.2 HE22 GLN 105 - H ALA 95 far 0 99 0 - 5.5-9.9 HE21 GLN 91 - H ALA 395 far 0 60 0 - 5.5-15.0 HE22 GLN 101 - H ALA 395 far 0 96 0 - 6.6-19.2 HE22 GLN 105 - H ALA 395 far 0 99 0 - 7.6-19.1 Violated in 1 structures by 0.14 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 5 95 5 - 3.3-14.7 HA CYS 49 - H ALA 95 far 0 85 0 - 5.4-13.2 HA LEU 87 - H ALA 95 far 0 92 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 4.10 A increased from 3.86 A): 1 out of 8 assignments used, quality = 0.96: HA PHE 92 + H ALA 95 OK 96 99 98 99 2.8-4.5 3241=64, 3232/2.9=61, 3.0/426=38, 3.6/439=34...(15) HA PHE 92 - H ALA 395 far 5 99 5 - 2.7-13.8 HA PRO 112 - H ALA 395 far 5 99 5 - 3.9-14.5 HA GLN 91 - H ALA 95 far 4 89 5 - 4.5-6.1 HA GLN 91 - H ALA 395 far 0 89 0 - 5.3-18.1 HA PRO 112 - H ALA 95 far 0 99 0 - 6.2-10.3 HA GLN 105 - H ALA 95 far 0 95 0 - 9.3-13.4 HB3 SER 111 - H ALA 395 far 0 99 0 - 9.7-20.2 Violated in 1 structures by 0.02 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 2.2-3.4 3.4=94, 2.9/431=56, 4.9/1111=29, 3220/1860=16...(17) HA3 GLY 94 + H ALA 95 OK 73 73 100 100 3.1-3.5 3.4=94, 2.9/431=56, 4.9/1111=29, ~1177=15...(16) HA LEU 93 + H ALA 95 OK 27 96 30 95 3.4-4.7 3.6/431=45, 3274/1111=36, 2.9/439=23, 5.3/449=20...(16) HA LEU 93 - H ALA 395 far 5 96 5 - 3.5-16.9 HA2 GLY 94 - H ALA 395 far 0 99 0 - 4.0-18.5 HA LEU 62 - H ALA 395 far 0 89 0 - 4.3-14.3 HA3 GLY 94 - H ALA 395 far 0 73 0 - 4.5-18.7 HA LEU 62 - H ALA 95 far 0 89 0 - 5.0-10.0 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 24 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.6-2.8 3.0=100 HA GLN 91 - H LEU 389 far 8 83 10 - 3.0-15.6 QA GLY 121 - H GLN 401 far 0 51 0 - 4.2-20.0 HA ALA 115 - H GLN 401 far 0 78 0 - 5.1-18.0 HA ALA 116 - H GLN 101 far 0 56 0 - 6.5-10.9 HA GLN 91 - H LEU 89 far 0 83 0 - 6.6-7.8 HA ALA 116 - H GLN 401 far 0 56 0 - 6.8-15.3 QA GLY 127 - H GLN 401 far 0 70 0 - 7.6-23.3 HA GLN 59 - H LEU 389 far 0 99 0 - 7.7-15.0 HA ALA 116 - H LEU 389 far 0 71 0 - 7.7-15.7 HA ALA 115 - H GLN 101 far 0 78 0 - 7.8-11.4 QA GLY 106 - H GLN 401 far 0 87 0 - 7.8-22.8 HA GLN 59 - H LEU 89 far 0 99 0 - 7.9-10.9 HA LEU 89 - H LEU 389 far 0 93 0 - 8.0-14.3 QA GLY 127 - H GLN 101 far 0 70 0 - 8.0-17.9 HA GLN 105 - H GLN 101 far 0 58 0 - 8.1-9.6 HA GLN 82 - H LEU 89 far 0 100 0 - 8.3-9.8 QA GLY 106 - H GLN 101 far 0 87 0 - 8.9-9.7 QA GLY 121 - H GLN 101 far 0 51 0 - 9.0-11.8 HA GLN 105 - H GLN 401 far 0 58 0 - 9.1-23.5 HA ALA 115 - H LEU 89 far 0 95 0 - 9.2-11.5 HA ALA 116 - H LEU 89 far 0 71 0 - 9.3-11.7 HA GLN 59 - H GLN 401 far 0 86 0 - 9.4-18.2 HA ALA 115 - H LEU 389 far 0 95 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.76 A increased from 3.34 A): 2 out of 10 assignments used, quality = 0.99: H ALA 95 + H LEU 96 OK 96 100 100 96 1.7-3.8 1111/3.6=60, 445=59, 1113/4.9=25, 3.4/461=22...(10) HE21 GLN 101 + H LEU 96 OK 73 100 80 92 2.3-3.9 1198/3.8=39, 3.5/1183=26, 475/462=25, 3.5/4101=22...(13) HE21 GLN 59 - H LEU 396 far 7 100 8 - 3.8-17.2 H GLY 57 - H LEU 396 lone 6 100 30 20 3.5-16.7 4.8/2162=7, 7.1/8254=4, 3428/4.8=4, 7.1/1183=3 H ALA 95 - H LEU 396 far 0 100 0 - 4.7-14.7 HE21 GLN 101 - H LEU 396 far 0 100 0 - 5.6-18.0 H GLY 57 - H LEU 96 far 0 100 0 - 6.8-9.6 HE21 GLN 59 - H LEU 96 far 0 100 0 - 7.8-11.7 H LEU 122 - H LEU 396 far 0 63 0 - 7.9-20.3 H LEU 122 - H LEU 96 far 0 63 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 2.9-4.0 224/454=84, 466=80, 3.6/3438=71, 3.0/2032=56...(12) H GLU 99 - H GLN 401 far 0 100 0 - 8.2-19.9 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 10 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 1.8-2.2 231=94, 3.0/474=39, 3495/3494=23, 1674/4.4=23...(20) H ARG 103 - H GLN 101 far 2 97 3 - 3.4-4.0 QE PHE 47 - H LEU 89 far 0 87 0 - 4.6-6.1 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 6.7-12.0 H GLU 67 - H LEU 89 far 0 64 0 - 7.2-10.5 H GLU 67 - H LEU 389 far 0 64 0 - 7.2-14.6 QE PHE 47 - H LEU 389 far 0 87 0 - 7.6-11.1 H ARG 103 - H GLN 401 far 0 97 0 - 8.8-21.4 HZ2 TRP 72 - H LEU 389 far 0 87 0 - 9.0-16.1 H ILE 100 - H GLN 401 far 0 100 0 - 9.4-18.4 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 10 assignments used, quality = 0.36: HA3 GLY 94 + HE21 GLN 101 OK 36 90 48 83 2.5-4.7 ~3302=36, 3306/1.7=34, 3307=28, 3340/1198=17...(10) HA2 GLY 94 - HE21 GLN 101 far 5 92 5 - 3.8-6.1 HA LEU 93 - HE21 GLN 101 far 4 83 5 - 3.4-7.5 HA LEU 93 - HE21 GLN 401 far 2 83 3 - 3.7-19.2 HA GLU 113 - HE21 GLN 401 far 2 68 3 - 3.5-21.0 HA VAL 104 - HE21 GLN 401 far 0 71 0 - 4.3-20.2 HA3 GLY 94 - HE21 GLN 401 far 0 90 0 - 6.4-20.7 HA2 GLY 94 - HE21 GLN 401 far 0 92 0 - 7.2-20.9 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 9.0-10.4 HA LEU 62 - HE21 GLN 401 far 0 98 0 - 9.2-18.8 Violated in 16 structures by 0.45 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 4.43 A increased from 3.73 A): 2 out of 9 assignments used, quality = 0.94: HA3 GLY 94 + HE22 GLN 101 OK 88 90 98 100 2.4-4.6 455/1.7=95, 1.8/3302=75, 3306=67, 3340/1206=14 HA2 GLY 94 + HE22 GLN 101 OK 50 92 55 99 3.6-6.0 3302=87, ~455=71, 1.8/3306=61, ~3307=26...(6) HA LEU 93 - HE22 GLN 101 far 8 83 10 - 4.2-7.7 HA LEU 93 - HE22 GLN 401 far 4 83 5 - 3.4-20.3 HA VAL 104 - HE22 GLN 401 far 4 71 5 - 3.7-21.4 HA GLU 113 - HE22 GLN 401 far 3 68 5 - 2.6-22.2 HA3 GLY 94 - HE22 GLN 401 far 0 90 0 - 6.3-22.1 HA2 GLY 94 - HE22 GLN 401 far 0 92 0 - 7.6-22.3 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 8.9-19.7 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 4 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.4-3.1 467=99, 3531/1214=47, 3535/3533=37, 1793/2.9=35...(21) H ALA 116 - H ALA 402 far 0 100 0 - 8.0-19.4 H GLY 127 - H ALA 102 far 0 96 0 - 8.5-19.3 H GLN 59 - H ALA 402 far 0 96 0 - 8.9-19.8 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 2.1-2.9 230=98, 242/2.9=55, ~3558=17, 244/3.6=16...(19) H ILE 100 - H ALA 102 far 12 100 13 - 3.8-4.7 H ILE 100 - H ALA 402 far 0 100 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.2-3.0 3.6=100 HA ALA 95 - H LEU 396 far 10 100 10 - 2.2-13.7 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 2.4-2.9 3.0=100 HA LEU 96 - H LEU 396 far 5 99 5 - 4.0-13.4 HA GLU 114 - H LEU 396 far 0 65 0 - 7.4-20.8 HA GLU 90 - H LEU 396 far 0 76 0 - 8.7-19.9 HA GLU 90 - H LEU 96 far 0 76 0 - 9.1-11.0 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 = 0.46: HA LEU 93 + H LEU 96 OK 28 83 40 86 3.4-6.7 3274/3.6=38, 3332/1188=37, 3330/4.9=23, 3260/4.9=19...(8) HA3 GLY 94 + H LEU 96 OK 25 90 33 85 3.4-5.3 3.4/445=34, 3340/3.8=26, 455/452=22, 6.5=22...(9) HA2 GLY 94 - H LEU 96 far 9 92 10 - 4.0-5.9 HA LEU 93 - H LEU 396 far 4 83 5 - 3.4-16.3 HA3 GLY 94 - H LEU 396 lone 2 90 28 9 3.2-17.6 3340/4.1=3, 8167/3.6=3, 3330/4.6=2, 1751/4.8=1 HA2 GLY 94 - H LEU 396 lone 1 92 25 4 3.3-17.7 3330/4.6=3, 8167/3.6=2 HA VAL 104 - H LEU 396 far 0 71 0 - 6.0-18.1 HA GLU 113 - H LEU 396 far 0 68 0 - 6.1-18.7 HA LEU 62 - H LEU 96 far 0 98 0 - 6.1-10.3 HA LEU 62 - H LEU 396 far 0 98 0 - 7.6-15.9 HA VAL 104 - H LEU 96 far 0 71 0 - 8.1-11.7 HA GLU 113 - H LEU 96 far 0 68 0 - 9.8-14.1 Violated in 11 structures by 0.17 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.50: HA GLN 101 + H LEU 96 OK 50 100 50 100 4.1-6.9 3331/1188=61, 3339/3.8=58, 3521=56, 3335/3.8=53...(14) HA GLN 101 - H LEU 396 far 5 100 5 - 4.9-16.8 Violated in 11 structures by 0.22 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.6-4.8 4.8=100 HD3 PRO 97 - H LEU 396 far 12 100 13 - 4.4-14.2 HB2 PHE 50 - H LEU 96 far 0 68 0 - 7.6-10.9 QD ARG 103 - H LEU 96 far 0 97 0 - 9.3-12.0 QD ARG 103 - H LEU 396 far 0 97 0 - 9.3-18.7 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.6-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.1-3.6 3.6=100 HA ARG 103 - H GLU 399 far 0 68 0 - 6.3-22.8 HA ALA 102 - H GLU 99 far 0 73 0 - 6.7-7.8 HA ARG 103 - H GLU 99 far 0 68 0 - 7.6-9.1 HA PRO 98 - H GLU 399 far 0 100 0 - 7.9-23.4 HA GLU 99 - H GLU 399 far 0 100 0 - 9.2-21.8 HA ALA 102 - H GLU 399 far 0 73 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 2 out of 12 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 2.6-3.1 2.5/1190=81, 5.6=66, 1.8/3444=64, 8.2/1192=21...(8) HD2 PRO 97 + H GLU 99 OK 39 83 50 94 5.2-6.9 3.6/1190=66, 5.5/3444=35, 5.5/3445=34, 3375/7.0=24...(8) HA GLU 54 - H GLU 399 far 2 99 3 - 5.0-18.3 HD3 PRO 58 - H GLU 399 far 0 76 0 - 6.0-17.8 HA GLU 54 - H GLU 99 far 0 99 0 - 6.6-10.2 QA GLY 128 - H GLU 99 far 0 100 0 - 7.0-18.2 HD3 PRO 98 - H GLU 399 far 0 100 0 - 7.1-21.6 HD2 PRO 126 - H GLU 99 far 0 90 0 - 7.6-16.2 HD2 PRO 97 - H GLU 399 far 0 83 0 - 7.9-17.1 HD2 PRO 126 - H GLU 399 far 0 90 0 - 8.0-22.0 QA GLY 128 - H GLU 399 far 0 100 0 - 8.0-21.5 HD3 PRO 58 - H GLU 99 far 0 76 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 2.9-4.0 453=100, 454/224=91, 3438/3.6=79, 2032/3.0=67...(12) H GLY 127 - H GLU 99 far 0 100 0 - 6.2-19.0 H GLY 127 - H GLU 399 far 0 100 0 - 7.2-24.4 H GLN 101 - H GLU 399 far 0 100 0 - 8.2-19.9 H GLN 59 - H GLU 399 far 0 100 0 - 8.7-18.3 H ALA 116 - H GLU 399 far 0 96 0 - 9.8-18.8 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 2.4-3.1 457=93, 1214/4.0=43, 3533/4.0=37, 2.9/1793=32...(21) H GLY 106 - H GLN 401 far 0 78 0 - 7.7-23.7 H GLY 106 - H GLN 101 far 0 78 0 - 7.9-8.6 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 9 assignments used, quality = 0.00: QD PHE 92 + H LEU 89 far 8 77 10 - 4.7-6.6 H LEU 96 + H GLN 101 far 0 100 0 - 5.6-7.4 HE22 GLN 59 + H GLN 401 far 0 87 0 - 6.3-19.5 QD PHE 92 + H LEU 389 far 0 77 0 - 6.8-11.3 H LEU 96 + H GLN 401 far 0 100 0 - 7.1-17.3 HE22 GLN 59 + H LEU 389 far 0 70 0 - 7.1-18.8 QD PHE 92 + H GLN 101 far 0 93 0 - 7.7-10.5 QD PHE 92 + H GLN 401 far 0 93 0 - 9.4-15.4 HE22 GLN 59 + H GLN 101 far 0 87 0 - 9.7-14.4 Violated in 17 structures by 0.17 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.20 A increased from 3.53 A): 3 out of 9 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 2.7-4.1 3438=100, 3433/2.9=55, 3437/467=46, 3.6/453=46...(22) HA GLU 99 + H GLN 101 OK 74 96 78 100 4.3-4.7 3.6/454=72, 3.0/453=51, 2032=50, 5.3/474=39...(15) HA LEU 86 + H LEU 89 OK 25 51 55 89 3.2-5.3 408/404=37, 3.6/366=34, 1886/3.9=28, 3088=27...(8) HA LEU 118 - H GLN 401 far 5 60 8 - 4.0-19.9 HA LEU 86 - H LEU 389 far 0 51 0 - 5.6-15.9 HA ARG 103 - H GLN 101 far 0 85 0 - 6.3-6.8 HA PRO 98 - H GLN 401 far 0 100 0 - 7.5-22.3 HA ARG 103 - H GLN 401 far 0 85 0 - 8.7-22.7 HA LEU 118 - H GLN 101 far 0 60 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.66 A increased from 4.14 A): 1 out of 25 assignments used, quality = 0.50: HD3 PRO 112 + H LEU 89 OK 50 51 100 97 2.8-4.7 2.3/3811=69, 2.3/3813=44, 3758/3.9=35, 411/404=31...(9) HA LEU 62 - H LEU 89 poor 20 87 23 - 4.1-7.2 HA ARG 66 - H LEU 89 far 10 64 15 - 4.5-7.5 HA VAL 104 - H GLN 401 far 4 87 5 - 4.8-19.8 HA GLU 113 - H LEU 389 far 3 68 5 - 4.2-15.0 HA LEU 84 - H LEU 89 far 0 74 0 - 5.3-7.2 HA LEU 62 - H LEU 389 far 0 87 0 - 5.8-11.2 HA2 GLY 94 - H LEU 389 far 0 62 0 - 6.1-17.9 HA LEU 93 - H GLN 101 far 0 65 0 - 6.3-9.0 HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.5-10.2 HD3 PRO 112 - H LEU 389 far 0 51 0 - 6.6-14.6 HA VAL 104 - H GLN 101 far 0 87 0 - 6.6-7.3 HA GLU 113 - H LEU 89 far 0 68 0 - 6.8-8.8 HA ARG 66 - H LEU 389 far 0 64 0 - 6.9-11.8 HA3 GLY 94 - H LEU 389 far 0 83 0 - 7.0-18.7 HA3 GLY 94 - H GLN 401 far 0 98 0 - 7.3-21.6 HA GLU 113 - H GLN 401 far 0 85 0 - 7.4-20.3 HA LEU 93 - H LEU 89 far 0 51 0 - 7.9-9.4 HA2 GLY 94 - H GLN 101 far 0 78 0 - 8.1-11.5 HA LEU 93 - H LEU 389 far 0 51 0 - 8.3-17.5 HA2 GLY 94 - H GLN 401 far 0 78 0 - 8.8-22.0 HA LEU 84 - H LEU 389 far 0 74 0 - 9.1-12.4 HA LEU 93 - H GLN 401 far 0 65 0 - 9.1-20.7 HA LYS 80 - H LEU 89 far 0 81 0 - 9.2-12.3 HA2 GLY 94 - H LEU 89 far 0 62 0 - 9.8-10.6 Violated in 1 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 2.6-2.9 2.9=100 HA GLN 101 - H GLN 401 far 0 100 0 - 8.5-19.5 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.43 A increased from 5.11 A): 1 out of 5 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 100 4.3-5.1 3168/3.0=91, 8286/1132=56, ~3192=51, 3185/4.7=48...(10) HD2 ARG 66 - H LEU 389 far 17 97 18 - 3.6-14.9 HD2 ARG 66 - H LEU 89 far 17 97 18 - 5.2-11.0 HA CYS 69 - H LEU 89 far 0 90 0 - 7.4-10.8 HB2 PHE 92 - H LEU 389 far 0 100 0 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 12 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.3-3.5 3.6=98, 3.0/454=65, 3.0/3494=41, 1617/4.4=33...(22) QA GLY 121 - H GLN 401 far 0 71 0 - 4.2-20.0 HA PRO 112 - H LEU 89 far 0 62 0 - 4.2-6.0 HA PRO 112 - H LEU 389 far 0 62 0 - 6.1-14.3 HA PHE 92 - H LEU 89 far 0 83 0 - 6.1-7.0 HB3 SER 111 - H LEU 89 far 0 84 0 - 7.1-9.2 HA ILE 100 - H GLN 401 far 0 98 0 - 7.4-18.6 HA PHE 92 - H LEU 389 far 0 83 0 - 7.5-13.1 HA GLN 105 - H GLN 101 far 0 63 0 - 8.1-9.6 HB3 SER 111 - H LEU 389 far 0 84 0 - 8.5-18.0 QA GLY 121 - H GLN 101 far 0 71 0 - 9.0-11.8 HA GLN 105 - H GLN 401 far 0 63 0 - 9.1-23.5 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 5.10 A increased from 4.54 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 4.0-4.9 656/3.5=84, 4089/3.5=82, 3.0/1197=81, 3523=80...(18) HA GLN 101 - HE21 GLN 401 far 0 100 0 - 6.0-19.4 Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 5.50 A increased from 4.72 A): 1 out of 7 assignments used, quality = 1.00: HA PRO 98 + HE21 GLN 101 OK 100 100 100 100 3.9-5.4 3436=99, 478/1.7=82, 3433/475=56, 4094/3.5=48...(16) HA LEU 118 - HE21 GLN 401 far 2 60 3 - 4.9-22.3 HA PHE 50 - HE21 GLN 101 far 0 78 0 - 7.0-14.9 HA GLU 99 - HE21 GLN 101 far 0 96 0 - 7.8-9.4 HA ARG 103 - HE21 GLN 401 far 0 85 0 - 8.9-23.7 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 9.5-11.3 HA GLU 99 - HE21 GLN 401 far 0 96 0 - 9.9-23.2 Violated in 0 structures by 0.00 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 4.7-5.8 4089/3.5=88, 656/3.5=87, 475/1.7=87, 5.8=87...(14) HA GLN 101 - HE22 GLN 401 far 17 96 18 - 5.3-20.7 HD3 PRO 109 - HE22 GLN 401 far 3 68 5 - 3.8-24.1 Violated in 20 structures by 0.33 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.50 A increased from 4.80 A): 1 out of 8 assignments used, quality = 0.95: HA PRO 98 + HE22 GLN 101 OK 95 100 95 100 4.5-5.1 476/1.7=82, 3433/477=55, 4094/3.5=48, 3438/6.7=45...(11) HA LEU 118 - HE22 GLN 401 far 2 60 3 - 4.2-23.9 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 6.1-16.2 HA ARG 103 - HE22 GLN 401 far 0 85 0 - 8.1-25.1 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.6-9.9 HA GLU 99 - HE22 GLN 401 far 0 96 0 - 9.0-24.5 HA PRO 98 - HE22 GLN 401 far 0 100 0 - 9.4-24.8 HA ARG 103 - HE22 GLN 101 far 0 85 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 0 97 0 - 4.6-6.2 H GLY 57 - HE22 GLN 401 far 0 99 0 - 5.7-20.8 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 5.7-20.9 H ALA 95 - HE22 GLN 401 far 0 97 0 - 6.6-19.2 H LEU 122 - HE22 GLN 401 far 0 81 0 - 6.7-23.6 HE21 GLN 101 - HE22 GLN 401 far 0 100 0 - 7.9-22.3 H GLY 57 - HE22 GLN 101 far 0 99 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 4.2-7.3 HE22 GLN 105 - HE21 GLN 401 far 0 81 0 - 5.8-21.8 HE22 GLN 101 - HE21 GLN 401 far 0 100 0 - 7.9-22.3 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 5.50 A increased from 4.66 A): 2 out of 6 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 4.4-5.6 4109/3.5=79, 1135/1197=78, 4105/3.5=78, 2.9/475=77...(20) H ALA 116 + HE21 GLN 401 OK 30 100 35 84 2.1-18.6 982/1199=74, 482/1.7=27, 2.9/1658=9, 3358/1201=4...(8) H GLN 59 - HE21 GLN 401 poor 15 96 38 42 4.1-18.1 163=8, 840/1658=6, 482/1.7=5, 3365/3364=5...(14) H GLN 101 - HE21 GLN 401 far 0 100 0 - 6.7-20.0 H ALA 116 - HE21 GLN 101 far 0 100 0 - 8.7-13.1 H GLN 59 - HE21 GLN 101 far 0 96 0 - 9.0-12.1 Violated in 1 structures by 0.01 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 2 out of 5 assignments used, quality = 0.60: H GLN 101 + HE22 GLN 101 OK 47 100 48 100 5.5-6.6 4109/3.5=79, 4105/3.5=78, 1135/4.5=77, 2.9/477=70...(18) H ALA 116 + HE22 GLN 401 OK 25 100 33 77 2.2-19.9 982/1207=68, 481/1.7=17, ~1658=7, 3358/1209=4 H GLN 59 - HE22 GLN 401 lone 5 96 35 15 4.5-19.5 481/1.7=9, 3.9/1203=4, 3358/1209=2 H GLN 101 - HE22 GLN 401 far 0 100 0 - 6.1-21.3 H ALA 116 - HE22 GLN 101 far 0 100 0 - 9.3-14.4 Violated in 7 structures by 0.13 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 5.5-7.3 HA PRO 97 + H ALA 402 far 0 68 0 - 6.6-21.5 HA HIS 51 + H ALA 102 far 0 92 0 - 7.8-16.6 Violated in 20 structures by 1.62 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.9 2.9=100 HA PRO 98 + H ALA 102 OK 60 83 85 86 2.3-3.6 3438/467=26, 3437=24, 3448/2.9=22, 3433/3.6=22...(15) HA GLU 99 - H ALA 102 far 0 97 0 - 4.4-5.2 HA PRO 98 - H ALA 402 far 0 83 0 - 8.4-24.8 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.4-3.6 3.6=100 HD3 PRO 109 - H ALA 402 far 0 68 0 - 7.4-26.0 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 7 assignments used, quality = 0.94: H ARG 103 + H VAL 104 OK 94 97 100 97 2.3-2.6 226=38, 239/3.6=33, 3568/3569=28, 235/4.8=25...(17) H ILE 100 - H VAL 104 far 0 100 0 - 5.4-6.0 H TRP 72 - H GLU 41 far 0 62 0 - 6.7-8.6 H ILE 100 - H VAL 404 far 0 100 0 - 7.5-19.3 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.6-8.9 H TRP 72 - H GLU 341 far 0 62 0 - 9.1-20.8 QE PHE 47 - H GLU 41 far 0 85 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 4.45 A increased from 3.75 A): 1 out of 4 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.0-4.5 491=99, 1233/4.0=69, 1232/4.5=49, 529/4.8=40...(10) HE21 GLN 107 - H ARG 108 poor 15 73 20 - 2.6-6.9 H SER 111 - H ARG 108 far 0 99 0 - 7.0-8.3 H GLN 107 - H ARG 408 far 0 100 0 - 9.9-30.8 Violated in 1 structures by 0.00 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 9 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 1.7-3.3 489/1.7=78, 3571=57, 3588/2.3=54, 3.6/512=41...(15) HA3 GLY 94 - HE22 GLN 407 far 2 95 3 - 4.7-23.2 HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 6.3-12.9 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.3-18.2 HA3 GLY 94 - HE22 GLN 107 far 0 95 0 - 8.3-15.8 HD3 PRO 58 - HE22 GLN 107 far 0 93 0 - 8.4-14.8 HD3 PRO 112 - HE22 GLN 107 far 0 100 0 - 8.4-15.7 HD2 PRO 97 - HE22 GLN 407 far 0 89 0 - 8.4-18.6 HA GLU 113 - HE22 GLN 107 far 0 100 0 - 9.4-13.6 Violated in 2 structures by 0.03 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 10 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.9-4.1 488/1.7=75, 3588/2.3=52, 3573=49, 3.0/1238=43...(18) HA3 GLY 94 - HE21 GLN 407 far 0 99 0 - 5.6-23.0 HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 7.4-16.6 HD2 PRO 97 - HE21 GLN 407 far 0 73 0 - 7.5-18.9 HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 7.8-12.8 HA3 GLY 94 - HE21 GLN 107 far 0 99 0 - 9.1-16.2 HD3 PRO 112 - HE21 GLN 107 far 0 96 0 - 9.4-15.6 HD3 PRO 58 - HE21 GLN 107 far 0 81 0 - 9.4-16.3 HA GLU 113 - HE21 GLN 107 far 0 100 0 - 9.6-14.9 HA VAL 104 - HE21 GLN 407 far 0 100 0 - 9.6-23.4 Violated in 1 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.92: H GLY 106 + H GLN 107 OK 92 99 100 93 2.3-2.9 4.7=59, 4.6/509=29, 524/528=28, 3.6/527=25...(9) H ALA 102 - H GLN 407 far 0 99 0 - 6.6-25.4 H ALA 102 - H GLN 107 far 0 99 0 - 8.0-9.6 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 3 assignments used, quality = 0.63: H ARG 108 + H GLN 107 OK 63 99 70 90 2.0-4.5 487=48, 4.0/1233=44, 4.5/1232=29, 4.8/529=23...(10) H ARG 124 - H GLN 107 far 0 81 0 - 8.3-14.4 H ARG 108 - H GLN 407 far 0 99 0 - 9.9-30.8 Violated in 3 structures by 0.10 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 2.3-2.9 4.7=100 HE21 GLN 107 + H GLY 106 OK 57 73 88 89 2.9-5.8 ~503=35, 6.6/490=35, 3611/2.5=28, 508/5.9=27...(8) H SER 111 - H GLY 106 far 0 99 0 - 9.8-11.8 HE21 GLN 107 - H GLY 406 far 0 73 0 - 9.9-26.5 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 2.7-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.7-3.0 637=100, 3.2/1219=44, 728/3577=32, 3604/1216=26...(16) H GLY 121 - H GLN 405 far 0 100 0 - 4.5-22.7 H ALA 115 - H GLN 405 far 0 73 0 - 6.9-21.4 H ALA 115 - H GLN 105 far 0 73 0 - 7.7-10.1 H GLY 121 - H GLN 105 far 0 100 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.86 A increased from 4.09 A): 1 out of 3 assignments used, quality = 0.87: H ARG 103 + H GLN 105 OK 87 87 100 100 3.9-4.5 486/637=88, 3.6/513=68, 5.4/1219=54, 1794/1218=54...(15) H ILE 100 - H GLN 105 far 0 95 0 - 7.4-8.7 H ILE 100 - H GLN 405 far 0 95 0 - 9.4-21.4 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 3.0-4.5 1591=92, 1588/2.3=80, 1587/4.0=69, 497/1.7=59...(11) HA PRO 98 - HE21 GLN 105 far 0 63 0 - 5.9-8.2 HA PRO 98 - HE21 GLN 405 far 0 63 0 - 8.6-25.6 HD2 PRO 112 - HE21 GLN 405 far 0 100 0 - 8.8-21.6 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.9-11.1 Violated in 0 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 6 assignments used, quality = 0.98: HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 2.9-5.7 1588/2.3=92, 496/1.7=92, 1587/4.0=83, ~1223=56...(13) HA PRO 98 - HE22 GLN 105 far 2 83 3 - 5.0-9.2 HA PRO 98 - HE22 GLN 405 far 0 83 0 - 8.0-24.3 HD2 PRO 112 - HE22 GLN 405 far 0 99 0 - 8.6-21.5 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 8.6-11.9 HA PHE 50 - HE22 GLN 105 far 0 100 0 - 9.8-19.2 Violated in 1 structures by 0.01 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.3-3.3 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 102 + H ARG 408 far 2 98 3 - 3.4-29.1 HA PRO 98 + H ARG 408 far 0 83 0 - 5.2-26.5 HA ALA 102 + H ARG 108 far 0 98 0 - 8.5-12.3 HA GLU 99 + H ARG 408 far 0 97 0 - 8.5-26.8 Violated in 20 structures by 5.84 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 0 out of 8 assignments used, quality = 0.00: HA GLN 105 - H ARG 108 poor 12 95 53 25 3.2-6.9 527/491=25 HA GLN 105 - H ARG 408 far 0 95 0 - 7.2-29.6 QA GLY 127 - H ARG 108 far 0 85 0 - 7.9-20.0 HA ILE 100 - H ARG 408 far 0 73 0 - 8.5-25.1 QA GLY 121 - H ARG 108 far 0 97 0 - 8.8-13.1 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.6-10.5 HA PRO 112 - H ARG 108 far 0 99 0 - 9.7-12.3 HA ILE 100 - H ARG 108 far 0 73 0 - 9.8-13.8 Violated in 5 structures by 0.33 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 4.40 A increased from 3.91 A): 1 out of 1 assignment used, quality = 0.75: HD2 PRO 109 + H ARG 108 OK 75 78 100 95 2.0-4.3 4.8=77, 2.3/1247=61, 3939/1251=20, 3940/1251=20 Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 + H ARG 108 far 0 87 0 - 9.7-18.8 Violated in 20 structures by 9.26 A. Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 2 out of 10 assignments used, quality = 0.78: QA GLY 106 + HE22 GLN 107 OK 71 100 75 94 2.5-5.2 ~1232=51, 5.2/512=36, 506/1.7=33, ~3624=28...(9) HA GLN 105 + HE22 GLN 107 OK 24 73 38 87 4.4-6.7 3.0/512=53, 5.4/488=44, 506/1.7=20, 6.1/1243=18...(7) HA ALA 115 - HE22 GLN 107 poor 14 95 23 67 4.0-7.9 3937/3914=39, 3942/3919=37, 506/1.7=7, 584/627=5 QA GLY 127 - HE22 GLN 107 far 2 87 3 - 5.3-16.1 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 5.5-9.8 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 7.4-11.0 QA GLY 121 - HE22 GLN 407 far 0 65 0 - 7.6-20.9 HA LEU 89 - HE22 GLN 107 far 0 93 0 - 8.3-15.6 HA GLN 105 - HE22 GLN 407 far 0 73 0 - 8.7-26.3 HA ALA 115 - HE22 GLN 407 far 0 95 0 - 9.9-21.9 Violated in 8 structures by 0.10 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.36 A increased from 5.04 A): 1 out of 5 assignments used, quality = 0.97: HA GLN 107 + HE22 GLN 107 OK 97 99 98 100 2.4-5.4 5.3=100 HA ARG 108 - HE22 GLN 107 poor 20 87 23 - 3.4-8.4 HA LEU 122 - HE22 GLN 107 lone 0 76 28 1 4.8-9.2 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 7.5-11.2 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 8.1-14.5 Violated in 3 structures by 0.03 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 4 assignments used, quality = 0.00: HD3 PRO 97 + HE21 GLN 407 far 0 71 0 - 6.7-17.8 QD ARG 124 + HE21 GLN 107 far 0 97 0 - 6.8-14.8 QD ARG 124 + HE21 GLN 407 far 0 97 0 - 8.6-24.2 HD3 PRO 97 + HE21 GLN 107 far 0 71 0 - 9.3-12.4 Violated in 20 structures by 3.72 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.50 A increased from 4.66 A): 2 out of 10 assignments used, quality = 0.95: QA GLY 106 + HE21 GLN 107 OK 89 100 90 99 2.4-6.4 ~1232=66, 4.4/508=65, 503/1.7=60, 7.3/489=38...(11) HA GLN 105 + HE21 GLN 107 OK 54 89 63 98 3.6-7.9 5.4/489=59, ~512=54, 6.1/1238=35, 4.7/1240=33...(12) HA ALA 115 - HE21 GLN 107 poor 18 83 35 64 4.1-8.4 3942/3920=38, 3937/1240=33, 503/1.7=12 QA GLY 121 - HE21 GLN 107 far 4 83 5 - 4.0-8.8 QA GLY 127 - HE21 GLN 107 far 2 97 3 - 5.4-14.8 HA PRO 112 - HE21 GLN 107 far 0 76 0 - 6.8-13.2 QA GLY 121 - HE21 GLN 407 far 0 83 0 - 7.5-21.1 HA GLN 105 - HE21 GLN 407 far 0 89 0 - 8.1-25.8 HA LEU 89 - HE21 GLN 107 far 0 81 0 - 9.4-15.2 HA ALA 115 - HE21 GLN 407 far 0 83 0 - 9.8-21.5 Violated in 2 structures by 0.14 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 2 out of 7 assignments used, quality = 0.65: HA ARG 103 + HE21 GLN 107 OK 43 100 53 82 3.1-6.0 5.3/489=46, 4.5/1240=27, 3.0/1238=25, 6.5/1238=23...(7) HA LEU 118 + HE21 GLN 107 OK 38 99 45 85 2.6-7.1 3.0/1239=59, 887/1240=33, 3.9/3920=33, 3570/489=13 HA PRO 98 - HE21 GLN 407 far 4 73 5 - 1.8-22.1 HA LEU 118 - HE21 GLN 407 far 0 99 0 - 7.5-21.5 HA2 GLY 57 - HE21 GLN 407 far 0 76 0 - 9.1-22.2 HA PRO 98 - HE21 GLN 107 far 0 73 0 - 9.7-13.2 HA ARG 103 - HE21 GLN 407 far 0 100 0 - 9.7-25.7 Violated in 9 structures by 0.41 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 = 0.89: HA GLN 107 + HE21 GLN 107 OK 89 99 95 95 3.1-5.0 5.3=74, ~1232=47, ~3624=26, 4.4/506=24...(11) HA LEU 122 - HE21 GLN 107 poor 17 76 23 - 4.0-8.0 HA ARG 108 - HE21 GLN 107 far 15 87 18 - 3.4-8.5 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 6.4-11.6 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 9.2-15.3 Violated in 3 structures by 0.10 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 3.8-4.6 3.6/528=71, 4.6/490=63, 1216/6.2=49, 3.5/1235=44...(10) H GLN 105 - H GLN 407 far 0 99 0 - 9.0-27.1 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 6 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 6.9-12.1 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 7.9-12.5 HE22 GLN 59 - HE21 GLN 407 far 0 96 0 - 8.9-22.7 QD PHE 92 - HE21 GLN 407 far 0 90 0 - 9.0-17.1 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.50 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.89: H GLN 105 + HE22 GLN 107 OK 89 92 100 97 4.5-5.2 3.6/488=80, 5.2/503=36, 4.4/1243=33, 509/6.6=24...(8) H GLN 105 - HE22 GLN 407 far 0 92 0 - 7.6-24.7 Violated in 9 structures by 0.09 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.30 A increased from 3.82 A): 1 out of 6 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.7-4.1 1594=98, 1587/1216=72, 1586/1219=58, 2.1/1218=50...(12) HA PRO 98 - H GLN 405 far 0 83 0 - 5.5-24.6 HA PRO 98 - H GLN 105 far 0 83 0 - 7.4-8.8 HA GLU 99 - H GLN 105 far 0 97 0 - 8.4-9.8 HA ALA 102 - H GLN 405 far 0 98 0 - 9.9-27.0 HA GLU 99 - H GLN 405 far 0 97 0 - 9.9-24.3 Violated in 0 structures by 0.00 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 2.7-2.8 3.0=100 QA GLY 121 - H GLN 405 far 2 100 3 - 3.4-22.4 QA GLY 106 - H GLN 105 far 0 65 0 - 4.6-4.8 QA GLY 127 - H GLN 105 far 0 97 0 - 7.7-19.3 HA PRO 112 - H GLN 105 far 0 100 0 - 8.7-11.4 HB3 SER 111 - H GLN 405 far 0 92 0 - 8.7-24.7 HA GLN 59 - H GLN 105 far 0 76 0 - 9.2-15.2 QA GLY 121 - H GLN 105 far 0 100 0 - 9.4-12.1 HA GLN 59 - H GLN 405 far 0 76 0 - 9.7-19.6 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 10 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.6 3.6=100 HA3 GLY 94 - H GLN 105 far 0 95 0 - 6.2-12.4 HA GLU 113 - H GLN 405 far 0 100 0 - 6.5-20.8 HA3 GLY 94 - H GLN 405 far 0 95 0 - 8.1-23.2 HD2 PRO 126 - H GLN 405 far 0 81 0 - 8.2-28.1 HA2 GLY 110 - H GLN 405 far 0 87 0 - 8.7-27.9 HD3 PRO 58 - H GLN 405 far 0 93 0 - 8.8-20.3 HA VAL 104 - H GLN 405 far 0 100 0 - 8.8-24.0 HD2 PRO 97 - H GLN 405 far 0 89 0 - 9.1-17.8 HD3 PRO 58 - H GLN 105 far 0 93 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.85 A increased from 4.31 A): 1 out of 4 assignments used, quality = 0.85: HA GLN 101 + H GLN 105 OK 85 85 100 100 3.5-5.0 738/637=79, 3597/1219=72, 3598/3577=58, 5.4/513=47...(7) HD3 PRO 109 - H GLN 105 far 15 85 18 - 4.3-7.0 HD3 PRO 109 - H GLN 405 far 0 85 0 - 7.7-27.1 HA GLN 101 - H GLN 405 far 0 85 0 - 8.2-22.4 Violated in 1 structures by 0.01 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 11 assignments used, quality = 0.82: HA GLN 105 + HE21 GLN 105 OK 82 83 100 100 2.3-5.1 460/2.3=82, 5.4=75, ~1215=56, ~3605=55...(7) QA GLY 121 - HE21 GLN 405 far 11 89 13 - 2.7-23.6 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 6.4-19.5 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.1-9.5 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 7.1-13.0 HB3 SER 111 - HE21 GLN 405 far 0 100 0 - 7.4-23.1 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 7.7-11.7 HA ILE 100 - HE21 GLN 405 far 0 89 0 - 8.0-22.6 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 8.3-10.8 HA GLN 105 - HE21 GLN 405 far 0 83 0 - 9.2-26.4 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 9.7-20.8 Violated in 2 structures by 0.01 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 108 + HE21 GLN 405 far 0 99 0 - 8.5-30.1 HD3 ARG 108 + HE21 GLN 105 far 0 99 0 - 9.4-12.6 Violated in 20 structures by 5.47 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 12 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 3.5-5.6 5.4=100 QA GLY 121 - HE22 GLN 405 far 10 97 10 - 2.9-22.4 HA ILE 100 - HE22 GLN 105 far 2 73 3 - 6.0-10.5 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 6.4-19.3 HB3 SER 111 - HE22 GLN 405 far 0 99 0 - 6.5-23.7 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 6.5-12.0 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 6.8-11.4 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 7.5-10.4 HA GLN 105 - HE22 GLN 405 far 0 95 0 - 7.7-25.1 HA ILE 100 - HE22 GLN 405 far 0 73 0 - 8.0-21.5 QA GLY 121 - HE22 GLN 105 far 0 97 0 - 9.6-14.9 HA GLN 91 - HE22 GLN 405 far 0 89 0 - 9.9-22.3 Violated in 2 structures by 0.01 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 2 out of 5 assignments used, quality = 0.83: HA LEU 93 + HE22 GLN 105 OK 79 97 88 92 2.9-6.7 881/1231=68, 3.9/1230=63, 3.6/433=30, 5.3/3306=7 HA2 GLY 94 + HE22 GLN 105 OK 22 92 30 80 4.5-11.0 6.2/1231=42, 6.2/1230=41, 2.9/433=33, 1.8/3306=11 HA2 GLY 94 - HE22 GLN 405 far 0 92 0 - 6.6-21.8 HA LEU 93 - HE22 GLN 405 far 0 97 0 - 7.6-21.3 HD3 PRO 126 - HE22 GLN 405 far 0 97 0 - 8.8-30.9 Violated in 1 structures by 0.06 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 102 + H GLY 106 OK 95 98 98 100 4.0-5.4 1587/4.0=82, 513/4.6=68, 1588/4.7=65, 1586/5.6=55...(7) HA PRO 98 - H GLY 406 far 4 83 5 - 4.6-26.2 HA GLU 99 - H GLY 406 far 0 97 0 - 8.1-25.6 HA ALA 102 - H GLY 406 far 0 98 0 - 8.5-28.6 HA GLU 99 - H GLY 106 far 0 97 0 - 9.2-10.7 HA PRO 98 - H GLY 106 far 0 83 0 - 9.2-10.7 Violated in 6 structures by 0.11 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 121 - H GLY 406 far 0 100 0 - 5.1-23.7 QA GLY 127 - H GLY 106 far 0 100 0 - 5.5-19.3 QA GLY 121 - H GLY 106 far 0 100 0 - 9.3-13.1 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 10 assignments used, quality = 0.80: HA VAL 104 + H GLY 106 OK 80 85 100 95 3.5-4.4 528/490=73, 6.8=49, 3588/6.9=30, 8.2/522=25...(6) QA GLY 128 - H GLY 106 far 4 78 5 - 5.1-19.1 HD3 PRO 98 - H GLY 406 far 2 85 3 - 5.8-23.4 HD2 PRO 126 - H GLY 406 far 0 99 0 - 7.7-29.5 QA GLY 128 - H GLY 406 far 0 78 0 - 8.1-26.2 HA3 GLY 94 - H GLY 106 far 0 63 0 - 9.0-15.0 HA GLU 113 - H GLY 406 far 0 87 0 - 9.2-22.4 HA3 GLY 94 - H GLY 406 far 0 63 0 - 9.8-24.9 HD2 PRO 97 - H GLY 406 far 0 100 0 - 9.9-20.0 HD2 PRO 126 - H GLY 106 far 0 99 0 - 10.0-16.6 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.2-5.0 HA ARG 123 - H GLN 107 far 0 93 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 102 + H GLN 407 far 0 99 0 - 6.4-27.8 HA ALA 102 + H GLN 107 far 0 99 0 - 6.6-7.9 HA GLU 99 + H GLN 407 far 0 71 0 - 8.0-25.1 Violated in 20 structures by 3.51 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.94: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.6-2.9 2.6=100 HA GLN 105 + H GLN 107 OK 65 100 73 89 3.1-4.2 3.6/490=39, 500/491=29, 3.0/509=29, 5.4/528=20...(12) QA GLY 127 - H GLN 107 far 0 100 0 - 6.2-18.7 QA GLY 121 - H GLN 407 far 0 100 0 - 6.8-22.5 QA GLY 121 - H GLN 107 far 0 100 0 - 8.7-11.9 HA GLN 105 - H GLN 407 far 0 100 0 - 9.5-28.5 HB3 SER 111 - H GLN 407 far 0 78 0 - 9.9-27.7 HA PRO 112 - H GLN 107 far 0 99 0 - 9.9-12.3 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 = 0.82: HA VAL 104 + H GLN 107 OK 82 85 100 97 3.0-4.2 3.6/509=47, 2.3/1235=45, 524/490=40, 3588/1232=34...(11) QA GLY 128 - H GLN 107 far 0 78 0 - 6.8-19.0 HD3 PRO 98 - H GLN 407 far 0 85 0 - 6.8-22.2 HA3 GLY 94 - H GLN 407 far 0 63 0 - 9.0-23.8 HA GLU 113 - H GLN 407 far 0 87 0 - 9.1-21.4 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.3-10.3 HD2 PRO 126 - H GLN 407 far 0 99 0 - 9.3-29.6 HD2 PRO 126 - H GLN 107 far 0 99 0 - 9.6-17.2 QA GLY 128 - H GLN 407 far 0 78 0 - 9.6-27.5 HA3 GLY 94 - H GLN 107 far 0 63 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.92: HD3 PRO 109 + H GLN 107 OK 92 97 100 94 3.4-4.8 4.8/491=61, 3616/3.3=51, 3708=29, 1.8/3707=29...(9) Violated in 5 structures by 0.04 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 4 assignments used, quality = 0.00: QD ARG 103 + H GLN 107 poor 20 87 23 - 4.0-8.7 QD ARG 124 + H GLN 407 far 0 100 0 - 7.0-26.4 QD ARG 124 + H GLN 107 far 0 100 0 - 8.2-17.3 HD3 PRO 97 + H GLN 407 far 0 97 0 - 9.8-19.3 Violated in 17 structures by 0.96 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 3.04 A increased from 2.86 A): 1 out of 4 assignments used, quality = 0.92: H VAL 119 + H LEU 118 OK 92 100 100 92 1.8-2.9 3969/8239=28, 4.6=28, 1311/4.0=26, 1310/4.0=24...(14) H VAL 119 - H LEU 418 far 0 100 0 - 4.9-15.5 H VAL 119 - H ARG 123 far 0 46 0 - 5.2-7.2 H VAL 119 - H ARG 423 far 0 46 0 - 8.0-17.2 Violated in 6 structures by 0.02 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.3-2.8 599=100, 807/1312=42, 806/3979=38, 4.3/3967=32...(13) H ASP 120 - H VAL 419 far 0 100 0 - 5.7-13.1 H ALA 55 - H VAL 419 far 0 98 0 - 9.6-19.8 Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 8 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 99 1.9-2.8 631=85, 2.9/1294=51, 982/1295=26, 1693/1695=21...(17) H GLN 59 - H ALA 117 far 2 85 3 - 3.7-8.2 H GLN 101 - H ALA 417 far 0 96 0 - 4.6-18.5 H ALA 116 - H ALA 417 far 0 100 0 - 5.3-12.5 H GLN 59 - H ALA 417 far 0 85 0 - 6.2-10.5 H LEU 89 - H ALA 417 far 0 100 0 - 8.7-16.9 H GLN 101 - H ALA 117 far 0 96 0 - 9.5-12.9 H LEU 89 - H ALA 117 far 0 100 0 - 9.6-11.7 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 = 0.96: H GLU 114 + H ALA 115 OK 96 100 100 96 1.9-2.5 1277/1282=43, 4.7=25, 1276/1281=24, 535/543=23...(20) H LEU 118 - H ALA 115 far 0 100 0 - 4.5-5.3 H GLU 114 - H ALA 415 far 0 100 0 - 4.7-17.6 H LEU 118 - H ALA 415 far 0 100 0 - 8.4-17.7 Violated in 1 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 2.0-2.8 536=86, 1268/4.2=35, 543/534=34, 3827/4.2=30...(21) H GLY 110 - H GLU 114 far 0 100 0 - 5.3-6.8 H GLY 110 - H GLU 414 far 0 100 0 - 5.8-22.0 H GLU 113 - H GLU 414 far 0 99 0 - 7.8-16.8 Violated in 2 structures by 0.02 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.0-2.8 535=99, 4.2/1268=40, 534/543=38, 4.2/3827=34...(21) H LEU 118 - H GLU 113 far 0 100 0 - 7.6-8.5 H GLU 114 - H GLU 413 far 0 100 0 - 7.8-16.8 Violated in 2 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.2-2.8 538=81, 3.6/553=33, 4.0/1261=32, 559/3.0=24...(18) H GLU 113 - H SER 111 far 0 99 0 - 4.0-5.9 H GLU 113 - H SER 411 far 0 99 0 - 7.1-19.0 H GLY 110 - H SER 411 far 0 100 0 - 8.7-25.0 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.2-2.8 537=99, 553/3.6=38, 1261/4.0=37, 3.0/559=29...(18) H GLN 107 - H GLY 110 far 0 92 0 - 6.8-8.0 H SER 111 - H GLY 410 far 0 99 0 - 8.7-25.0 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 7 100 8 - 5.3-6.8 H GLU 114 + H GLY 410 far 0 100 0 - 5.8-22.0 H LEU 118 + H GLY 110 far 0 98 0 - 7.2-9.4 H LEU 118 + H GLY 410 far 0 98 0 - 8.0-22.5 Violated in 20 structures by 0.98 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 = 0.59: H ALA 115 + H GLY 110 OK 59 95 63 100 3.6-6.7 1283/4.0=82, 566/537=78, 573/3.6=64, 3704/4.0=56...(14) H ALA 115 - H GLY 410 far 0 95 0 - 8.7-22.3 H GLN 91 - H GLY 110 far 0 90 0 - 9.4-13.7 Violated in 18 structures by 0.69 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.50 A increased from 4.00 A): 1 out of 4 assignments used, quality = 0.97: H GLU 114 + H SER 111 OK 97 100 98 100 3.5-4.3 563=100, 3.4/3857=74, 534/566=65, 3869/1259=60...(15) H GLU 114 - H SER 411 far 0 100 0 - 6.1-20.2 H LEU 118 - H SER 111 far 0 100 0 - 7.3-8.5 H LEU 118 - H SER 411 far 0 100 0 - 9.1-21.0 Violated in 3 structures by 0.07 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.70 A increased from 4.17 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 2.8-4.7 566=100, 1282/3857=80, 1284/1263=71, 534/563=70...(19) H GLN 91 - H SER 111 far 0 73 0 - 8.3-13.0 H GLN 91 - H SER 411 far 0 73 0 - 8.5-18.9 H ALA 115 - H SER 411 far 0 100 0 - 9.0-20.3 H VAL 104 - H SER 411 far 0 73 0 - 9.9-24.1 Violated in 1 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.4-4.4 534/535=83, 564=62, 3804/3.5=55, 565/544=49...(19) H GLN 91 - H GLU 413 far 4 73 5 - 3.8-17.3 H ALA 115 - H GLU 413 far 0 100 0 - 6.8-16.8 H GLN 91 - H GLU 113 far 0 73 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 5.19 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 4.6-5.2 634=95, 565/543=77, 2.9/1271=67, 975/2.9=54...(15) H LEU 89 - H GLU 113 far 12 100 13 - 5.5-6.8 H LEU 89 - H GLU 413 far 5 100 5 - 4.6-14.6 H ALA 116 - H GLU 413 far 0 100 0 - 7.1-14.4 H GLN 59 - H GLU 113 far 0 85 0 - 7.3-11.3 H GLN 59 - H GLU 413 far 0 85 0 - 9.1-13.3 H LEU 68 - H GLU 113 far 0 100 0 - 9.3-15.7 H GLN 101 - H GLU 413 far 0 96 0 - 9.9-20.7 Violated in 4 structures by 0.06 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 5.12 A increased from 4.55 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 3.8-5.0 3.0/550=86, 3732/549=80, 572/535=64, 3.8/3816=56...(10) HA SER 111 - H GLU 413 far 0 100 0 - 6.3-17.6 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 10 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 62 100 65 96 3.8-4.0 1.8/549=57, 2.3/3814=31, 2.3/3812=31, 3762/550=27...(16) HA3 GLY 94 - H GLU 413 far 5 95 5 - 3.4-20.6 HA LEU 62 - H GLU 113 far 0 83 0 - 5.0-9.0 HD3 PRO 112 - H GLU 413 far 0 100 0 - 5.2-15.5 HA GLU 113 - H GLU 413 far 0 100 0 - 6.4-14.4 HA2 GLY 110 - H GLU 113 far 0 87 0 - 6.5-8.5 HA ARG 66 - H GLU 113 far 0 100 0 - 7.3-12.1 HA LEU 62 - H GLU 413 far 0 83 0 - 8.2-12.1 HA2 GLY 110 - H GLU 413 far 0 87 0 - 8.6-22.1 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 2 out of 12 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.2-3.6 3.5=100 HB3 SER 111 + H GLU 113 OK 29 92 33 97 3.7-5.0 1.8/550=72, 3733/549=43, 3.0/545=37, 4.9/3816=25...(10) HA PRO 112 - H GLU 413 far 2 100 3 - 4.4-14.1 HA PHE 92 - H GLU 413 far 0 93 0 - 4.5-14.9 HA GLN 59 - H GLU 113 far 0 76 0 - 4.7-10.0 HA GLN 91 - H GLU 413 far 0 98 0 - 5.3-19.2 HA PHE 92 - H GLU 113 far 0 93 0 - 7.3-10.0 HA GLN 105 - H GLU 413 far 0 100 0 - 7.4-21.4 HA GLN 59 - H GLU 413 far 0 76 0 - 7.7-11.6 HA GLN 82 - H GLU 413 far 0 68 0 - 8.6-22.3 HB3 SER 111 - H GLU 413 far 0 92 0 - 9.1-19.3 HA GLN 82 - H GLU 113 far 0 68 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 8 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.7-3.0 2.3/3814=44, 2.3/3812=43, 3815=42, 3763/550=40...(15) HA ALA 63 - H GLU 413 far 2 71 3 - 4.3-13.8 HA ALA 63 - H GLU 113 far 0 71 0 - 4.8-12.7 HA GLN 64 - H GLU 413 far 0 99 0 - 5.9-18.2 HD2 PRO 112 - H GLU 413 far 0 99 0 - 7.0-16.0 HA GLN 64 - H GLU 113 far 0 99 0 - 8.6-15.8 HA TYR 52 - H GLU 413 far 0 71 0 - 9.4-19.3 HA ALA 102 - H GLU 413 far 0 99 0 - 10.0-23.4 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 2.2-3.9 3736=69, 3763/549=46, 3.0/545=39, 3762/3816=28...(10) HA ALA 61 - H GLU 413 far 0 100 0 - 7.1-15.6 HB2 SER 111 - H GLU 413 far 0 100 0 - 8.6-17.7 HA ALA 61 - H GLU 113 far 0 100 0 - 8.8-13.1 HB THR 56 - H GLU 413 far 0 81 0 - 9.8-20.0 HA ARG 108 - H GLU 413 far 0 100 0 - 9.8-24.1 Violated in 0 structures by 0.00 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.11 A increased from 3.87 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + H SER 111 OK 97 97 100 100 3.6-4.1 2.3/1261=74, 3.6/537=66, 2.3/3702=51, 3856/3857=50...(15) Violated in 1 structures by 0.00 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.97: HB2 SER 111 + H SER 111 OK 97 100 100 97 3.3-3.9 3.8=90, 3734/4.8=32, 3728/4.8=30, 3740/1261=25...(7) HA ARG 108 - H SER 111 far 0 100 0 - 5.8-6.9 HB2 SER 111 - H SER 411 far 0 100 0 - 7.5-21.2 HA GLN 107 - H SER 111 far 0 90 0 - 9.1-10.2 HA ARG 108 - H SER 411 far 0 100 0 - 9.2-28.0 Violated in 2 structures by 0.02 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 114 + H SER 111 far 0 100 0 - 5.1-6.2 HA GLU 114 + H SER 411 far 0 100 0 - 7.0-21.2 HA GLU 85 + H SER 111 far 0 98 0 - 7.0-10.3 HA ALA 63 + H SER 411 far 0 85 0 - 8.4-18.5 HA ALA 63 + H SER 111 far 0 85 0 - 10.0-16.6 Violated in 20 structures by 1.85 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.5-3.0 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.8-5.1 HA GLN 105 - H SER 111 far 0 83 0 - 6.7-9.9 HA GLN 105 - H SER 411 far 0 83 0 - 6.8-25.3 HB3 SER 111 - H SER 411 far 0 100 0 - 7.6-22.9 HA GLN 91 - H SER 411 far 0 73 0 - 8.7-20.6 HA PRO 112 - H SER 411 far 0 93 0 - 8.9-18.0 HA PHE 92 - H SER 411 far 0 100 0 - 9.1-16.4 HA PHE 92 - H SER 111 far 0 100 0 - 9.1-11.7 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 6 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.0-3.3 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.6-5.1 HA3 GLY 94 - H SER 411 far 0 63 0 - 5.4-21.2 HA GLU 113 - H SER 411 far 0 87 0 - 5.5-17.3 HA GLU 113 - H SER 111 far 0 87 0 - 6.8-7.6 HA VAL 104 - H SER 111 far 0 85 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.6-5.2 3.0/537=96, 6.4=53, ~3722=46, 3.0/3725=33...(7) HA SER 111 - H GLY 410 far 0 90 0 - 9.5-23.8 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 2 assignments used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.5-3.6 3.6=100 HA PRO 109 - H GLY 410 far 0 97 0 - 9.3-26.6 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 2 out of 4 assignments used, quality = 0.93: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 2.9=100 HA ARG 108 + H GLY 110 OK 23 85 60 45 3.2-4.8 5.7/1256=17, 6.6=14, 5.7/1254=13, 3635/8.8=6 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.6-6.4 HB2 SER 111 - H GLY 410 far 0 95 0 - 7.2-23.2 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 7 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLU 113 - H GLY 410 far 0 87 0 - 5.5-19.1 HA3 GLY 94 - H GLY 410 far 0 63 0 - 6.5-22.1 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.5-7.3 HA VAL 104 - H GLY 110 far 0 85 0 - 7.4-9.7 HA GLU 113 - H GLY 110 far 0 87 0 - 8.5-10.1 HA2 GLY 110 - H GLY 410 far 0 100 0 - 9.4-28.2 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.41 A increased from 3.92 A): 1 out of 4 assignments used, quality = 0.97: H SER 111 + H GLU 114 OK 97 100 98 100 3.5-4.3 541=94, 3857/3.4=72, 566/534=62, 1259/3869=57...(15) H SER 111 - H GLU 414 far 0 100 0 - 6.1-20.2 H GLN 107 - H GLU 414 far 0 99 0 - 8.0-24.1 H GLN 107 - H GLU 114 far 0 99 0 - 10.0-11.4 Violated in 4 structures by 0.08 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 3.4-4.4 543=100, 536/534=86, 3.5/3804=62, 544/565=54...(19) H GLY 110 + H ALA 115 OK 41 97 43 100 3.6-6.7 4.0/1283=70, 537/566=63, 4.0/3704=61, 540=56...(13) H GLU 113 - H ALA 415 far 0 100 0 - 6.8-16.8 H GLY 110 - H ALA 415 far 0 97 0 - 8.7-22.3 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 8 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.3-2.9 630=87, 982/2.9=50, 2.9/1285=28, 3860/1282=23...(18) H ALA 116 - H ALA 415 far 0 100 0 - 6.8-14.7 H GLN 59 - H ALA 115 far 0 85 0 - 7.1-9.9 H LEU 89 - H ALA 415 far 0 100 0 - 7.3-17.3 H LEU 89 - H ALA 115 far 0 100 0 - 7.8-9.1 H GLN 101 - H ALA 415 far 0 96 0 - 7.9-18.3 H GLN 59 - H ALA 415 far 0 85 0 - 8.7-13.0 H GLN 101 - H ALA 115 far 0 96 0 - 9.9-13.7 Violated in 1 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 2.8-4.7 542=86, 3857/1282=75, 1263/1284=65, 563/534=65...(19) H GLN 107 - H ALA 115 far 0 99 0 - 8.0-9.3 H SER 111 - H ALA 415 far 0 100 0 - 9.0-20.3 H GLN 107 - H ALA 415 far 0 99 0 - 9.3-24.0 Violated in 6 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 13 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 3.9-5.0 3.6/534=92, 2.9/543=78, 3842/1285=64, 5.5/1282=59...(18) HD3 PRO 112 + H ALA 115 OK 36 100 38 97 5.3-6.0 3.6/3804=71, 4.8/566=56, 3816/543=49, 8.2/534=24...(8) HA3 GLY 94 - H ALA 415 far 9 95 10 - 2.8-19.8 HA GLU 113 - H ALA 415 poor 5 100 23 23 4.9-14.9 3837/8310=11, 8156/2312=3, 1035/3804=2, ~1270=2 HA2 GLY 110 - H ALA 115 far 0 87 0 - 5.8-7.8 HA VAL 104 - H ALA 115 far 0 100 0 - 6.1-9.1 HA LEU 62 - H ALA 115 far 0 83 0 - 7.7-10.5 HD3 PRO 112 - H ALA 415 far 0 100 0 - 8.0-17.6 HA VAL 104 - H ALA 415 far 0 100 0 - 8.0-21.0 HD3 PRO 58 - H ALA 415 far 0 93 0 - 8.4-15.1 HD2 PRO 97 - H ALA 415 far 0 89 0 - 9.0-17.1 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.2-11.9 HA3 GLY 94 - H ALA 115 far 0 95 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 8 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 - 5.1-18.4 HA LEU 96 - H ALA 415 far 0 76 0 - 7.0-16.5 HA ALA 63 - H ALA 415 far 0 96 0 - 7.7-15.8 HA GLU 85 - H ALA 115 far 0 90 0 - 8.4-10.8 HA ALA 63 - H ALA 115 far 0 96 0 - 8.5-14.3 HD2 PRO 58 - H ALA 115 far 0 100 0 - 8.8-11.4 HA LEU 96 - H ALA 115 far 0 76 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 13 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 - 4.9-5.5 HA GLN 59 - H ALA 115 far 0 99 0 - 5.6-9.6 HA LEU 89 - H ALA 115 far 0 93 0 - 5.8-6.8 HA ALA 116 - H ALA 415 far 0 71 0 - 6.1-13.3 HA LEU 89 - H ALA 415 far 0 93 0 - 6.4-17.0 HA GLN 105 - H ALA 415 far 0 73 0 - 6.4-22.3 HA ALA 115 - H ALA 415 far 0 95 0 - 6.5-17.9 HA GLN 105 - H ALA 115 far 0 73 0 - 6.5-9.6 HA GLN 91 - H ALA 415 far 0 83 0 - 7.3-19.5 HA GLN 59 - H ALA 415 far 0 99 0 - 8.3-12.0 QA GLY 121 - H ALA 115 far 0 65 0 - 8.7-10.6 QA GLY 106 - H ALA 115 far 0 100 0 - 9.4-11.0 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 8 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.7-2.9 3.0=100 HA ALA 63 - H GLU 114 far 0 100 0 - 6.4-14.8 HA ALA 63 - H GLU 414 far 0 100 0 - 6.6-15.6 HA GLU 114 - H GLU 414 far 0 97 0 - 7.4-19.0 HA GLU 85 - H GLU 114 far 0 73 0 - 7.7-10.0 HA GLN 64 - H GLU 414 far 0 76 0 - 7.8-19.7 HA GLU 85 - H GLU 414 far 0 73 0 - 9.2-18.5 HA TYR 52 - H GLU 414 far 0 100 0 - 9.5-19.7 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 14 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.4-3.5 3.6=100 HA3 GLY 94 - H GLU 414 far 5 99 5 - 3.7-21.1 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.0-5.4 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.4-7.1 HA GLU 113 - H GLU 414 far 0 100 0 - 6.7-15.3 HD3 PRO 112 - H GLU 414 far 0 96 0 - 6.7-17.2 HA LEU 62 - H GLU 114 far 0 95 0 - 7.1-10.6 HA VAL 104 - H GLU 414 far 0 100 0 - 7.6-21.2 HA VAL 104 - H GLU 114 far 0 100 0 - 8.4-10.9 HA2 GLY 110 - H GLU 414 far 0 71 0 - 8.4-23.3 HD3 PRO 58 - H GLU 414 far 0 81 0 - 9.3-15.2 HD3 PRO 58 - H GLU 114 far 0 81 0 - 9.6-13.6 HA LEU 62 - H GLU 414 far 0 95 0 - 9.9-13.8 HA ARG 66 - H GLU 114 far 0 99 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.95: HA SER 111 + H GLU 114 OK 95 100 95 100 4.5-4.9 3.0/563=80, 545/535=64, 4.8/3803=47, ~3857=45...(14) HA SER 111 - H GLU 414 far 0 100 0 - 6.9-19.1 Violated in 3 structures by 0.11 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 5.26 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.97: HA PRO 109 + H ALA 115 OK 97 100 98 100 4.3-5.6 2.3/1283=99, 2.3/3704=91, 3856/1282=81, 553/566=66...(14) HA LEU 87 - H ALA 415 far 0 60 0 - 9.4-20.0 HA PRO 109 - H ALA 415 far 0 100 0 - 10.0-21.9 Violated in 5 structures by 0.10 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.84 A increased from 2.52 A): 1 out of 4 assignments used, quality = 0.86: H LEU 118 + H ALA 117 OK 86 100 100 86 1.6-3.0 1694/1695=48, 4.6=24, 3912/1293=21, 3916/1297=11...(13) H GLU 114 - H ALA 117 far 0 98 0 - 4.1-5.1 H LEU 118 - H ALA 417 far 0 100 0 - 6.7-15.5 H GLU 114 - H ALA 417 far 0 98 0 - 7.1-16.2 Violated in 2 structures by 0.03 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 14 assignments used, quality = 0.38: HA GLU 113 + H ALA 117 OK 38 71 58 92 3.7-5.3 1623/1294=47, 975/533=37, 5.4/577=36, 1696/2.9=24...(9) HD3 PRO 58 - H ALA 417 far 0 99 0 - 5.0-11.8 HD3 PRO 58 - H ALA 117 far 0 99 0 - 5.8-9.7 HD2 PRO 97 - H ALA 417 far 0 100 0 - 5.8-16.3 HA VAL 104 - H ALA 117 far 0 68 0 - 6.1-8.1 HD3 PRO 98 - H ALA 417 far 0 96 0 - 6.2-21.2 HA VAL 104 - H ALA 417 far 0 68 0 - 7.1-17.7 HA GLU 113 - H ALA 417 far 0 71 0 - 7.3-14.0 HD3 PRO 112 - H ALA 117 far 0 89 0 - 8.4-9.4 HA GLU 54 - H ALA 417 far 0 99 0 - 8.5-16.6 HD3 PRO 112 - H ALA 417 far 0 89 0 - 8.5-16.5 HD2 PRO 97 - H ALA 117 far 0 100 0 - 9.2-12.0 HA2 GLY 110 - H ALA 117 far 0 100 0 - 9.3-11.2 HA2 GLY 110 - H ALA 417 far 0 100 0 - 9.7-21.7 Violated in 19 structures by 1.08 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 48 73 68 98 3.3-4.9 3.6/533=58, 2.1/1295=48, 5.0/1294=36, 8121/574=27...(14) HA ALA 116 - H ALA 417 far 5 96 5 - 2.9-10.6 HD2 PRO 98 - H ALA 417 far 0 92 0 - 4.8-22.1 HA ALA 115 - H ALA 417 far 0 73 0 - 5.8-15.2 HA LEU 89 - H ALA 417 far 0 76 0 - 6.6-16.0 HA LEU 89 - H ALA 117 far 0 76 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 4.16 A increased from 3.70 A): 1 out of 11 assignments used, quality = 0.67: HA GLU 114 + H ALA 117 OK 67 73 100 91 3.2-3.8 4.9/1295=35, 5.4/575=34, 2062/1296=27, 2.5/1292=24...(9) HA ALA 102 - H ALA 417 far 8 81 10 - 4.6-22.3 HA GLU 114 - H ALA 417 far 0 73 0 - 5.9-16.7 HD2 PRO 58 - H ALA 117 far 0 83 0 - 6.1-9.0 HD2 PRO 58 - H ALA 417 far 0 83 0 - 6.5-11.4 HA TYR 52 - H ALA 417 far 0 97 0 - 7.0-17.6 HD2 PRO 112 - H ALA 117 far 0 78 0 - 7.7-9.0 HA ALA 63 - H ALA 117 far 0 97 0 - 7.7-14.9 HA ALA 63 - H ALA 417 far 0 97 0 - 9.1-16.4 HA TYR 52 - H ALA 117 far 0 97 0 - 9.6-14.7 HD2 PRO 112 - H ALA 417 far 0 78 0 - 9.6-16.9 Violated in 1 structures by 0.02 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 8 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 4 81 5 - 3.4-14.0 HA GLU 60 - H ALA 417 far 0 99 0 - 3.8-15.2 HA THR 56 - H ALA 417 far 0 73 0 - 4.3-18.0 HA ALA 117 - H ALA 417 far 0 96 0 - 5.9-13.5 HA GLU 60 - H ALA 117 far 0 99 0 - 7.0-13.5 HA2 GLY 57 - H ALA 117 far 0 81 0 - 7.2-11.6 HA GLU 53 - H ALA 417 far 0 100 0 - 9.6-19.2 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.84: H ARG 44 + H ALA 42 OK 84 87 100 97 3.8-4.4 160/3.6=64, 121/4.6=55, 716/5.8=41, 6.0/700=40...(7) 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 4 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 46 97 70 67 3.3-3.9 1504/2.9=31, ~1510=19, 5.5/702=13, ~646=13...(8) HA ALA 43 - H ALA 42 far 0 100 0 - 4.9-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 7.7-11.3 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 = 0.86: QE PHE 92 + H VAL 119 OK 86 99 88 100 4.1-6.0 3973/1312=90, 3977/3979=68, 165/1314=62, 156/2171=57...(12) QE PHE 92 - H VAL 419 far 2 99 3 - 5.2-11.6 Violated in 4 structures by 0.03 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.6-2.9 3.0=100 HA VAL 119 - H VAL 419 far 0 100 0 - 5.8-14.3 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 2 out of 12 assignments used, quality = 0.59: HA ALA 116 + H VAL 119 OK 36 87 53 78 3.2-4.5 3883/3969=27, 624/599=25, 2136/2171=20, 8121/531=15...(10) HA ALA 115 + H VAL 119 OK 36 99 45 80 2.3-5.9 3942/1313=30, 3937/5.0=28, 586/531=27, 3888/4.8=24...(8) HA ALA 116 - H VAL 419 far 0 87 0 - 5.4-11.6 HA GLN 59 - H VAL 119 far 0 95 0 - 5.7-9.9 QA GLY 106 - H VAL 119 far 0 98 0 - 7.1-10.9 HA ALA 115 - H VAL 419 far 0 99 0 - 7.4-16.4 HA GLN 59 - H VAL 419 far 0 95 0 - 8.7-12.3 QA GLY 127 - H VAL 119 far 0 71 0 - 9.1-16.5 HA LEU 89 - H VAL 119 far 0 99 0 - 9.2-12.4 HA LEU 89 - H VAL 419 far 0 99 0 - 9.3-18.3 HA GLN 91 - H VAL 419 far 0 65 0 - 9.4-21.1 QA GLY 106 - H VAL 419 far 0 98 0 - 9.5-21.4 Violated in 4 structures by 0.12 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 3.1-3.6 3.6=100 HA2 GLY 57 - H VAL 419 far 0 100 0 - 4.5-15.2 HA LEU 118 - H VAL 419 far 0 92 0 - 4.9-16.5 HA2 GLY 57 - H VAL 119 far 0 100 0 - 6.4-11.2 HA ARG 103 - H VAL 119 far 0 71 0 - 7.1-9.6 HA GLU 60 - H VAL 419 far 0 90 0 - 7.7-16.7 HA GLU 60 - H VAL 119 far 0 90 0 - 9.3-14.1 HA ARG 103 - H VAL 419 far 0 71 0 - 9.8-21.2 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 4.42 A increased from 3.72 A): 2 out of 18 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 99 99 100 99 3.0-4.3 3942/3921=60, 8121=57, 3937/3916=50, 3888/3912=45...(15) HA ALA 116 + H LEU 118 OK 54 87 63 99 3.6-5.2 3.6/574=80, 4.9/1694=53, 584/531=38, 8121=36...(12) HA ALA 116 - H LEU 418 far 4 87 5 - 4.3-12.6 HA GLN 59 - H LEU 118 far 0 95 0 - 5.6-10.8 HA ALA 115 - H LEU 418 far 0 99 0 - 6.7-17.3 QA GLY 106 - H LEU 418 far 0 98 0 - 7.0-22.0 QA GLY 127 - H ARG 123 far 0 27 0 - 7.6-11.8 QA GLY 106 - H LEU 118 far 0 98 0 - 7.9-10.8 HA LEU 89 - H LEU 418 far 0 99 0 - 8.3-18.3 HA ALA 116 - H ARG 123 far 0 35 0 - 8.4-10.3 QA GLY 106 - H ARG 123 far 0 43 0 - 8.5-13.4 HA GLN 59 - H LEU 418 far 0 95 0 - 8.5-12.3 HA ALA 115 - H ARG 123 far 0 45 0 - 9.0-11.9 QA GLY 106 - H ARG 423 far 0 43 0 - 9.1-24.6 QA GLY 127 - H ARG 423 far 0 27 0 - 9.3-23.3 HA LEU 89 - H LEU 118 far 0 99 0 - 9.4-11.3 QA GLY 127 - H LEU 118 far 0 71 0 - 9.4-17.6 HA GLN 91 - H LEU 418 far 0 65 0 - 9.7-22.1 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 2 100 3 - 5.6-15.0 QA GLY 106 - H GLY 127 far 0 65 0 - 6.7-17.9 QA GLY 121 - H GLY 427 far 0 100 0 - 8.0-20.9 QA GLY 106 - H GLY 427 far 0 65 0 - 9.7-29.1 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.98: H ARG 124 + H GLU 125 OK 98 99 100 99 1.8-4.2 590=68, 3.0/605=64, 1337/1334=50, 1339/4.3=38...(9) Violated in 1 structures by 0.02 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-4.2 589=99, 605/3.0=78, 1334/1337=64, 4.3/1339=50...(9) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.86 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.95: H ARG 123 + H ARG 124 OK 95 96 100 99 2.6-3.9 609=84, 3.0/608=39, 1300/4.0=35, 5.1/3079=31...(16) H LEU 118 - H ARG 124 far 0 89 0 - 9.6-11.5 Violated in 4 structures by 0.02 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 2.3-2.6 617=82, 597/594=29, 3.6/614=29, 1319/1326=23...(15) H VAL 104 - H LEU 122 far 0 100 0 - 5.6-8.6 H GLY 121 - H LEU 422 far 0 100 0 - 7.4-15.7 H VAL 104 - H LEU 422 far 0 100 0 - 8.1-20.4 H ALA 115 - H LEU 122 far 0 73 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.93: H ARG 123 + H LEU 122 OK 93 96 100 98 2.2-2.8 603=75, 4.6/1326=27, 3989/1324=26, 611/2.9=25...(15) H LEU 118 - H LEU 122 far 0 89 0 - 4.6-6.4 H ARG 123 - H LEU 422 far 0 96 0 - 7.7-17.6 H LEU 118 - H LEU 422 far 0 89 0 - 8.4-16.5 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 3 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.7-4.1 597/592=82, 3.0/614=67, 3.6/616=62, 3614/2.5=61...(10) H ASP 120 - H LEU 422 far 0 100 0 - 8.1-14.2 H ALA 55 - H LEU 422 far 0 98 0 - 8.6-20.9 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 2.1-2.7 597=100, 1496/1495=43, 1494/4.3=39, 594/592=36...(14) H ASP 120 - H GLY 421 far 0 100 0 - 6.1-13.2 H ALA 55 - H GLY 421 far 0 98 0 - 6.8-19.2 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 2.1-2.7 596=79, 1495/1496=36, 4.3/1494=33, 592/594=30...(11) H VAL 104 - H ASP 120 far 0 100 0 - 5.8-9.0 H GLY 121 - H ASP 420 far 0 100 0 - 6.1-13.2 H VAL 104 - H ASP 420 far 0 100 0 - 6.8-18.4 H ALA 115 - H ASP 120 far 0 73 0 - 7.2-9.1 H ALA 115 - H ASP 420 far 0 73 0 - 9.7-15.2 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 2.3-2.8 532=91, 3969/807=39, 3979/806=35, 3967/4.3=30...(11) H VAL 119 - H ASP 420 far 0 100 0 - 5.7-13.1 Violated in 1 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 8 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.3-3.5 3.6=100 HD3 PRO 98 - H ALA 355 far 0 100 0 - 4.8-20.1 HD2 PRO 97 - H ALA 55 far 0 83 0 - 5.2-8.3 HD2 PRO 97 - H ALA 355 far 0 83 0 - 5.9-15.7 HD3 PRO 98 - H ALA 55 far 0 100 0 - 6.7-12.7 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.9-8.4 HD3 PRO 58 - H ALA 355 far 0 76 0 - 8.2-13.8 HA GLU 54 - H ALA 355 far 0 99 0 - 9.0-15.8 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 + H ALA 355 far 0 68 0 - 4.8-18.9 HA PRO 97 + H ALA 55 far 0 68 0 - 6.2-11.6 HA HIS 51 + H ALA 355 far 0 92 0 - 8.3-19.7 HA HIS 51 + H ALA 55 far 0 92 0 - 9.6-10.2 Violated in 20 structures by 3.10 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 11 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.2-2.8 593=96, 1326/4.6=33, 2.9/611=30, 1327/4.6=28...(15) HE21 GLN 101 - H LEU 418 far 1 26 3 - 3.0-20.8 HE21 GLN 59 - H LEU 118 far 0 22 0 - 4.5-9.1 H LEU 122 - H LEU 118 far 0 46 0 - 4.6-6.4 HE21 GLN 59 - H LEU 418 far 0 22 0 - 6.5-13.5 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.6-12.6 H LEU 122 - H ARG 423 far 0 100 0 - 7.7-17.6 HE21 GLN 101 - H ARG 423 far 0 68 0 - 7.8-22.6 H LEU 122 - H LEU 418 far 0 46 0 - 8.4-16.5 HE21 GLN 64 - H LEU 418 far 0 46 0 - 8.7-20.0 HE21 GLN 59 - H ARG 423 far 0 60 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.51 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 124 + H GLU 125 OK 96 97 100 99 2.1-3.5 3.6=95, 3.0/589=49, 573/4.3=37, 5.6/1334=24...(6) Violated in 3 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 GLU 54 - H GLU 125 far 0 57 0 - 5.8-15.1 HD2 PRO 97 - H GLU 125 far 0 89 0 - 7.9-16.5 HD2 PRO 97 - H GLU 425 far 0 89 0 - 8.4-20.5 HA VAL 104 - H GLU 125 far 0 100 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 3 assignments used, quality = 0.97: HA ARG 123 + H ARG 124 OK 89 93 100 96 2.3-3.5 3.6=81, 3.0/591=43, 4033/5.3=21, 6.2/1339=15...(10) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 HA GLN 107 - H ARG 124 far 0 95 0 - 8.9-14.2 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 3 assignments used, quality = 0.99: H ARG 124 + H ARG 123 OK 99 99 100 100 2.6-3.9 591=95, 608/3.0=41, 4.0/1300=39, 3079/5.1=34...(16) H ARG 108 - H LEU 118 far 0 43 0 - 7.4-9.7 H ARG 124 - H LEU 118 far 0 45 0 - 9.6-11.5 Violated in 0 structures by 0.00 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 99 3.2-4.3 614/593=60, 4031/3.4=55, 4027/612=54, 4035/4044=49...(10) HA GLU 125 - H ARG 123 far 0 85 0 - 5.9-8.8 HA ASP 120 - H LEU 118 far 0 45 0 - 6.2-7.4 HA ASP 120 - H ARG 423 far 0 99 0 - 6.9-15.8 HA ASP 120 - H LEU 418 far 0 45 0 - 7.3-15.1 Violated in 3 structures by 0.04 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 13 assignments used, quality = 1.00: HA LEU 122 + H ARG 123 OK 95 100 100 95 3.1-3.6 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 LEU 122 - H LEU 118 far 0 46 0 - 6.6-8.7 HB THR 56 - H LEU 418 far 0 32 0 - 7.5-20.1 HA GLN 107 - H LEU 118 far 0 37 0 - 7.6-8.8 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.1-10.3 HA ARG 108 - H LEU 118 far 0 46 0 - 8.2-10.4 HA ARG 123 - H ARG 423 far 0 92 0 - 8.6-18.4 HA ARG 123 - H LEU 118 far 0 38 0 - 8.9-11.2 HA ARG 123 - H LEU 418 far 0 38 0 - 9.0-18.4 HA GLN 107 - H ARG 123 far 0 90 0 - 9.0-13.4 HA ARG 108 - H LEU 418 far 0 46 0 - 9.0-24.7 HA LEU 122 - H ARG 423 far 0 100 0 - 9.4-19.1 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.6-4.5 2.5/3565=79, 2.5/3563=76, 4041=71, 2.3/1300=64...(15) QD ARG 123 - H ARG 423 far 0 99 0 - 5.9-15.5 QD ARG 123 - H LEU 418 far 0 45 0 - 7.4-15.0 QD ARG 123 - H LEU 118 far 0 45 0 - 7.6-9.2 Violated in 1 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.7-2.9 2.9=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.4-5.3 HA ARG 123 - H LEU 422 far 0 99 0 - 6.0-18.8 HA GLN 107 - H LEU 122 far 0 98 0 - 7.8-11.1 HB THR 56 - H LEU 422 far 0 63 0 - 9.9-21.7 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 3.5-4.7 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 - 5.8-10.4 HA ASP 120 - H LEU 422 far 0 100 0 - 7.4-15.4 Violated in 3 structures by 0.05 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 QA GLY 121 - H LEU 422 far 0 96 0 - 5.8-15.9 QA GLY 127 - H LEU 122 far 0 100 0 - 6.4-13.5 HA ALA 115 - H LEU 122 far 0 63 0 - 6.7-9.8 HA GLN 105 - H LEU 422 far 0 98 0 - 7.5-24.3 QA GLY 106 - H LEU 122 far 0 95 0 - 8.0-12.3 QA GLY 127 - H LEU 422 far 0 100 0 - 8.6-22.0 QA GLY 106 - H LEU 422 far 0 95 0 - 8.9-23.1 HA GLN 105 - H LEU 122 far 0 98 0 - 9.4-13.1 HA GLN 59 - H LEU 122 far 0 98 0 - 9.5-13.2 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 2.9-4.0 3963=69, 4006/3995=64, 4002/1324=58, 1882/1326=51...(14) HA VAL 119 - H LEU 422 far 0 100 0 - 7.1-16.4 Violated in 6 structures by 0.04 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.3-2.6 592=100, 594/597=34, 614/3.6=33, 1326/1319=28...(15) HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.0-9.1 HE21 GLN 101 - H GLY 421 far 0 68 0 - 5.1-22.1 H LEU 122 - H GLY 421 far 0 100 0 - 7.4-15.7 HE21 GLN 59 - H GLY 421 far 0 60 0 - 8.2-14.2 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.4-3.5 3.6=100 HA ASP 120 - H GLY 421 far 0 99 0 - 5.2-14.6 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 = 0.91: HA LEU 118 + H GLY 121 OK 91 99 98 95 3.0-3.7 1857=65, 4.5/1320=30, 5.3/621=24, 4004/1318=21...(12) HA2 GLY 57 - H GLY 421 far 5 99 5 - 3.9-14.8 HA2 GLY 57 - H GLY 121 far 0 99 0 - 5.6-11.4 HA ARG 103 - H GLY 421 far 0 87 0 - 7.2-23.1 HA LEU 118 - H GLY 421 far 0 99 0 - 7.3-16.1 HA ARG 103 - H GLY 121 far 0 87 0 - 8.5-11.8 HA GLU 60 - H GLY 421 far 0 76 0 - 9.3-17.8 HA GLU 60 - H GLY 121 far 0 76 0 - 9.4-15.8 Violated in 2 structures by 0.05 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 11 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 0 89 0 - 5.4-24.1 HA ALA 115 - H GLY 121 far 0 83 0 - 6.0-9.0 QA GLY 121 - H GLY 421 far 0 83 0 - 6.6-14.2 HA GLN 59 - H GLY 121 far 0 100 0 - 7.6-11.9 QA GLY 106 - H GLY 421 far 0 100 0 - 7.7-23.1 QA GLY 127 - H GLY 121 far 0 97 0 - 8.0-15.6 QA GLY 127 - H GLY 421 far 0 97 0 - 8.2-20.4 HA ALA 115 - H GLY 421 far 0 83 0 - 8.7-16.8 QA GLY 106 - H GLY 121 far 0 100 0 - 9.1-13.3 HA GLN 105 - H GLY 121 far 0 89 0 - 9.4-13.4 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 3.6-4.6 3.6/597=83, 616/592=73, 3.2/1321=55, 5.3/619=50...(19) HA VAL 119 - H GLY 421 far 2 100 3 - 4.7-16.4 Violated in 1 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 HA ASP 120 - H ASP 420 far 0 99 0 - 5.7-14.2 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 - 5.4-14.4 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.24: HA ALA 116 + H ASP 120 OK 24 100 28 87 3.9-5.3 3959/807=37, 1759/806=34, 5.4/625=33, 3890/805=24...(7) HD2 PRO 98 - H ASP 420 far 4 78 5 - 3.2-20.8 HA ALA 115 - H ASP 120 far 0 89 0 - 5.0-8.2 HA ALA 116 - H ASP 420 far 0 100 0 - 5.7-10.7 HA ALA 115 - H ASP 420 far 0 89 0 - 8.0-14.7 HA LEU 89 - H ASP 420 far 0 90 0 - 9.9-18.6 Violated in 19 structures by 1.15 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.02 A increased from 3.57 A): 1 out of 8 assignments used, quality = 0.78: HA ALA 117 + H ASP 120 OK 78 87 100 90 3.2-4.0 3900/1496=46, 3899/4.0=35, 3905=33, 5.4/624=32...(7) HA ALA 117 - H ASP 420 far 0 87 0 - 4.9-12.3 HA THR 56 - H ASP 420 far 0 99 0 - 6.3-17.7 HA ALA 55 - H ASP 420 far 0 83 0 - 6.8-19.3 HA THR 56 - H ASP 120 far 0 99 0 - 8.0-13.8 HA GLU 53 - H ASP 420 far 0 68 0 - 8.4-17.6 HA GLU 53 - H ASP 120 far 0 68 0 - 9.3-12.9 HA ALA 55 - H ASP 120 far 0 83 0 - 9.8-14.3 Violated in 2 structures by 0.02 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 4.9-5.4 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 - 7.4-14.9 HA GLU 125 - H VAL 119 far 0 68 0 - 9.7-13.5 Violated in 6 structures by 0.02 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 5.50 A increased from 4.66 A): 3 out of 10 assignments used, quality = 0.84: HZ PHE 92 + H VAL 119 OK 67 71 95 100 4.0-5.8 2.2/582=78, 174/3969=66, 181/3979=60, 3966/3967=52...(14) HE22 GLN 107 + H VAL 119 OK 37 89 68 62 4.1-7.7 3914/5.0=37, 3919/5.0=36, 503/584=4 HE22 GLN 59 + H VAL 119 OK 22 100 28 80 4.9-9.0 855/6.1=48, 868/6.8=26, 8.9/2171=22, 856/8.8=17...(6) HE22 GLN 59 - H VAL 419 poor 16 100 35 47 4.8-15.4 3966/3967=12, 8260/2171=11, 3972/3969=10, 856/8.1=9...(6) H LEU 96 - H VAL 419 far 7 87 8 - 4.2-17.1 HZ PHE 92 - H VAL 419 far 2 71 3 - 4.9-12.4 QD PHE 92 - H VAL 119 far 0 100 0 - 6.3-8.1 QD PHE 92 - H VAL 419 far 0 100 0 - 6.9-12.9 H LEU 96 - H VAL 119 far 0 87 0 - 7.1-9.8 HE22 GLN 107 - H VAL 419 far 0 89 0 - 9.2-19.3 Violated in 2 structures by 0.04 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 1 out of 6 assignments used, quality = 0.47: HZ PHE 92 + H ASP 120 OK 47 100 48 100 4.2-6.7 181/806=81, 174/807=81, 117/624=63, 3966/4.3=51...(8) HE22 GLN 59 - H ASP 420 poor 16 65 25 - 5.3-13.7 HE22 GLN 59 - H ASP 120 poor 9 65 48 30 3.5-8.0 868/625=19, 3976/806=10, 627/599=3 HZ PHE 92 - H ASP 420 far 2 100 3 - 5.4-12.4 HE22 GLN 107 - H ASP 120 far 0 95 0 - 6.1-10.0 HE22 GLN 107 - H ASP 420 far 0 95 0 - 9.8-19.3 Violated in 17 structures by 1.00 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 8 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.3-2.9 565=100, 2.9/982=55, 1285/2.9=32, 1282/3860=26...(18) H ARG 70 - H LEU 68 far 10 65 15 - 3.6-5.5 H ALA 115 - H ALA 416 far 0 100 0 - 6.8-14.7 H GLY 121 - H ALA 116 far 0 90 0 - 7.1-8.4 H VAL 104 - H ALA 416 far 0 90 0 - 7.8-17.7 H VAL 104 - H ALA 116 far 0 90 0 - 7.8-10.3 H ARG 70 - H LEU 368 far 0 65 0 - 9.9-13.4 H GLU 41 - H LEU 368 far 0 64 0 - 10.0-24.2 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 9 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 1.9-2.8 533=100, 1294/2.9=55, 1295/982=30, 1695/1693=24...(17) H GLY 94 - H ALA 416 far 2 97 3 - 3.1-16.8 H GLU 90 - H ALA 416 far 0 87 0 - 4.9-17.5 H ALA 117 - H ALA 416 far 0 100 0 - 5.3-12.5 H ALA 61 - H ALA 416 far 0 73 0 - 6.0-12.7 H ALA 61 - H ALA 116 far 0 73 0 - 7.1-9.9 H GLY 94 - H ALA 116 far 0 97 0 - 8.0-10.5 H GLU 90 - H ALA 116 far 0 87 0 - 9.1-10.8 H ALA 61 - H LEU 68 far 0 46 0 - 9.8-11.4 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 4.6-5.2 544=100, 543/565=79, 1271/2.9=68, 2.9/975=55...(16) H GLY 110 - H ALA 116 far 0 99 0 - 6.2-9.0 H GLU 113 - H ALA 416 far 0 100 0 - 7.1-14.4 H GLY 110 - H ALA 416 far 0 99 0 - 8.6-19.6 H GLU 113 - H LEU 68 far 0 71 0 - 9.3-15.7 Violated in 3 structures by 0.04 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 - 4.9-7.2 HE22 GLN 101 - HE21 GLN 405 far 0 93 0 - 5.8-24.1 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 7.3-16.2 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 2 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.7-3.0 494=97, 1219/3.2=43, 3577/728=31, 495/486=24...(15) H GLY 39 - H GLU 41 far 0 85 0 - 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 3 assignments used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.4 3.0=100 HA GLU 76 - H GLY 39 far 0 60 0 - 5.7-16.9 HA GLU 76 - H GLY 339 far 0 60 0 - 9.9-22.7 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.8-2.9 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 5.1-7.8 HA ALA 43 - H GLY 39 far 0 78 0 - 5.8-8.2 HA LEU 68 - H GLY 39 far 0 100 0 - 8.6-13.2 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 = 0.71: QD PRO 38 + H GLY 39 OK 71 81 100 88 2.6-2.8 5.0=38, 2.0/2529=33, 4.4/642=27, 1476/643=26...(9) Violated in 9 structures by 0.06 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 3.9-4.1 1559=79, 1506/3.0=77, 1501/3.0=74, 1.8/1561=68...(17) Violated in 0 structures by 0.00 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.86: HB2 ASP 37 + H GLY 39 OK 86 87 100 99 2.2-2.5 1.8/643=77, 4.4/640=68, 1550/641=46, 7.0=35...(6) HB3 TRP 72 - H GLY 39 far 0 97 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HB3 ASP 37 + H GLY 39 OK 99 100 100 99 3.0-4.1 1.8/642=84, 1476/640=73, 1483/4.8=49, 7.0=38 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.82 A increased from 4.29 A): 1 out of 5 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 4.3-4.5 3.9=100 HG3 GLU 76 - H GLY 39 far 0 98 0 - 5.5-14.1 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.0-6.5 HG3 GLU 76 - H GLY 339 far 0 98 0 - 9.7-22.1 HG3 GLU 67 - H GLY 39 far 0 81 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 4.30 A increased from 3.82 A): 2 out of 3 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 2.6-3.1 2.0/640=89, 4.8=73, 1526/646=37, ~1503=27...(10) HB3 PRO 38 + H GLY 39 OK 63 63 100 100 3.5-3.9 3.9=100 HB2 GLU 41 - H GLY 39 far 0 100 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.97 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 42 + H GLY 39 OK 99 99 100 99 2.1-4.7 1504/3.0=76, 1510/3.0=67, 1517/3.9=64, 1526/4.8=53...(8) Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 5.02 A increased from 4.73 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 72 + H ARG 44 OK 100 100 100 100 3.2-5.1 54=80, 1651/722=64, 52/128=55, 226/3.8=43...(8) HZ PHE 47 - H ARG 44 far 0 100 0 - 6.8-9.9 Violated in 4 structures by 0.01 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 = 0.96: HD1 TRP 72 + HE ARG 44 OK 96 97 100 99 2.0-5.6 1832/2.9=64, ~253=54, 52/650=51, ~1836=48...(8) HZ PHE 47 - HE ARG 44 far 0 99 0 - 6.6-10.7 H LEU 86 - HE ARG 44 far 0 100 0 - 7.2-14.4 Violated in 3 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 = 0.74: HA GLU 41 + HE ARG 44 OK 74 100 100 74 1.9-5.4 52/648=42, 128/7.4=29, 130/7.8=27, 6.4/653=13 Violated in 3 structures by 0.03 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 2 out of 7 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 28 85 35 96 1.7-24.0 3.0/654=57, 1.8/2600=51, 2598=47, ~1819=35...(10) QD ARG 74 - HE ARG 344 far 7 96 8 - 4.5-20.0 HD3 PRO 75 - HE ARG 344 far 0 100 0 - 6.2-23.3 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.1-12.3 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 7.6-14.2 HD3 ARG 70 - HE ARG 44 far 0 85 0 - 8.3-15.1 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 2.3-2.7 2.9=100 HB2 CYS 69 - HE ARG 44 far 0 71 0 - 5.8-10.8 HB2 CYS 69 - HE ARG 344 far 0 71 0 - 6.8-17.0 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 9.3-15.6 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 1 out of 7 assignments used, quality = 0.25: HG3 GLU 67 + HE ARG 344 OK 25 93 33 84 2.9-25.6 1820/2.9=75, 1.8/2478=29, 2.5/2348=9 HG2 PRO 40 - HE ARG 44 poor 15 65 55 41 3.8-7.6 6.4/650=41 HG3 GLU 85 - HE ARG 44 far 0 85 0 - 8.4-16.4 HB2 MET 83 - HE ARG 44 far 0 83 0 - 8.4-12.4 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 9.1-18.9 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 9.4-14.9 HB2 PRO 38 - HE ARG 344 far 0 65 0 - 9.8-27.0 Violated in 13 structures by 2.02 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 1 out of 5 assignments used, quality = 0.21: HG3 ARG 70 + HE ARG 344 OK 21 71 33 93 3.4-24.5 3.0/2598=55, 3.0/2600=54, ~1819=50, 1799/2.9=22...(7) ?HB3 LEU 73 - HE ARG 44 far 3 55 5 - 5.4-8.2 QB ALA 63 - HE ARG 344 far 0 100 0 - 9.3-22.2 HG3 ARG 70 - HE ARG 44 far 0 71 0 - 9.6-15.1 Violated in 12 structures by 2.00 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 2.2-3.9 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 2 46 5 - 5.4-8.2 Violated in 20 structures by 1.98 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 2.5-3.7 4.0=100 ?HB3 LEU 73 - HE ARG 44 far 4 86 5 - 5.4-8.2 QD2 LEU 65 - HE ARG 344 far 0 68 0 - 7.9-16.0 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 8.6-11.4 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 4.7-5.1 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 3 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 - 8.5-11.0 HA GLN 71 - H ARG 346 far 0 76 0 - 9.9-23.7 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.2-3.6 3.6=100 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 2.1-3.6 2.2/664=90, 2.1/1961=63, 1962=55, 53/2.9=52...(16) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.6-6.0 HB2 PHE 50 - H ARG 46 far 0 99 0 - 6.5-9.9 HD2 ARG 70 - H ARG 346 far 0 73 0 - 7.3-24.6 HD2 ARG 70 - H ARG 46 far 0 73 0 - 9.5-14.5 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 = 0.86: HB3 PHE 47 + H ARG 46 OK 86 89 98 99 3.9-4.6 675/397=73, 3.0/658=53, 6.1/664=41, 1809/663=33...(11) HB2 CYS 49 - H ARG 46 poor 15 60 25 - 4.9-7.1 HD3 ARG 66 - H ARG 346 far 0 93 0 - 5.3-25.1 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 3.4-4.7 3.6/126=78, 3.0/127=66, 1847=63, 1846/397=51...(18) HB3 TRP 72 - H ARG 46 far 0 65 0 - 5.7-7.4 QB PRO 40 - H ARG 46 far 0 100 0 - 7.7-9.0 HG2 GLN 64 - H ARG 346 far 0 97 0 - 9.6-23.6 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 96 2.1-2.4 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 - 8.3-12.4 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.84 A increased from 3.42 A): 1 out of 5 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 46 OK 97 97 100 100 2.9-3.7 1872=72, 685/126=60, 1.8/667=60, 3.1/671=48...(15) QB ARG 48 - H ARG 46 poor 20 89 23 - 4.2-5.8 QB LEU 84 - H ARG 46 far 0 97 0 - 9.5-14.2 HG2 ARG 70 - H ARG 346 far 0 81 0 - 9.5-24.4 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 = 0.95: QG ARG 46 + H ARG 46 OK 85 85 100 100 2.1-3.6 2.1/664=88, 4.2=67, 2.1/661=66, 4.3/397=42...(15) HG LEU 45 + H ARG 46 OK 68 95 73 99 1.8-5.1 3.0/665=54, 2.1/671=54, 2.1/669=47, 3.0/667=45...(13) QG ARG 48 - H ARG 46 far 15 97 15 - 3.8-6.6 QB ALA 43 - H ARG 46 far 4 85 5 - 4.1-4.9 QG ARG 48 - H ARG 346 far 0 97 0 - 8.7-23.8 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 2.6-4.3 1.8/665=90, 4.6=86, 687/126=67, 3.1/671=62...(15) Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 68 + H ARG 46 far 14 95 15 - 4.4-5.8 QD2 LEU 68 + H ARG 346 far 0 95 0 - 7.6-19.5 HG LEU 65 + H ARG 46 far 0 78 0 - 9.1-11.8 Violated in 20 structures by 0.97 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 = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 1.7-5.0 1952=94, 2.1/671=81, 3.1/665=76, 3.1/667=67...(17) Violated in 1 structures by 0.02 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 1.8-4.4 3.1/665=69, 2.1/669=67, 5.1=63, 3.1/667=60...(18) QD1 LEU 87 - H ARG 46 far 0 89 0 - 8.2-10.8 QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.1-10.8 QD1 LEU 84 - H ARG 46 far 0 89 0 - 9.5-12.6 Violated in 2 structures by 0.01 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.3-3.5 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 8.1-10.7 HA PHE 92 - H PHE 47 far 0 98 0 - 9.4-13.3 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 3.8-4.4 3.6/397=87, 1958/132=66, 5.2/677=60, 5.3/676=51...(12) HA2 GLY 94 - H PHE 47 far 0 89 0 - 8.5-16.3 HA ARG 66 - H PHE 347 far 0 68 0 - 8.5-18.9 HA ARG 66 - H PHE 47 far 0 68 0 - 8.6-10.8 HA LEU 84 - H PHE 47 far 0 97 0 - 9.6-12.3 HA LEU 62 - H PHE 47 far 0 99 0 - 9.9-12.9 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 2 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.4-3.6 4.1=72, 1.8/675=71, 2.4/131=50, 4.1/132=39...(12) HB2 PHE 50 - H PHE 47 far 0 65 0 - 4.8-8.3 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.4 4.1=76, 1.8/674=75, 2.4/131=52, 4.1/132=41...(11) HD3 ARG 66 - H PHE 347 far 0 93 0 - 4.5-23.1 HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.6-6.6 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 2.9-3.7 745/132=44, 1846=42, 1810/674=35, 663/397=34...(11) HB3 TRP 72 - H PHE 47 far 2 99 3 - 4.9-7.0 QB PRO 40 - H PHE 47 far 0 83 0 - 7.8-9.4 HG2 GLN 64 - H PHE 347 far 0 57 0 - 7.8-21.3 HG2 GLN 64 - H PHE 47 far 0 57 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.92: QB ARG 46 + H PHE 47 OK 92 93 100 98 2.2-3.1 4.0=72, 3.4/397=53, 2505/2533=33, 5.2/673=21...(14) HB2 LEU 65 - H PHE 47 far 0 99 0 - 6.0-9.9 HB2 ARG 74 - H PHE 47 far 0 89 0 - 9.8-14.3 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 7 assignments used, quality = 0.99: QB ALA 43 + H PHE 47 OK 84 96 90 98 3.8-5.2 1627/677=58, 4.8/676=52, 1653/397=52, 1633/2533=44...(8) QG ARG 46 + H PHE 47 OK 68 68 100 100 3.4-4.7 4.3=100 HG LEU 45 + H PHE 47 OK 59 99 65 92 4.2-6.7 758/673=51, 5.7/397=51, 6.5/677=37, 1949/7.4=27 QG ARG 48 + H PHE 47 OK 59 100 60 98 3.1-6.1 747/132=69, 1987/131=48, 6.9/674=33, 6.9/675=33...(9) QG ARG 48 - H PHE 347 far 0 100 0 - 6.9-21.8 QB ALA 95 - H PHE 47 far 0 98 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 47 far 0 97 0 - 7.0-8.8 QD2 LEU 87 + H PHE 347 far 0 97 0 - 8.6-11.2 Violated in 20 structures by 3.07 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 = 0.97: HA ALA 42 + H LEU 45 OK 88 90 100 98 3.3-4.3 1583/685=56, 1948/1950=54, 1578=49, 5.4/130=30...(11) HA ALA 43 + H LEU 45 OK 72 100 75 97 3.5-5.0 3.6/124=60, 1584/684=40, 1578=38, 1576/126=37...(10) HA LEU 68 - H LEU 45 far 0 73 0 - 7.1-9.2 HA LEU 68 - H LEU 345 far 0 73 0 - 7.1-22.5 HA2 GLY 39 - H LEU 45 far 0 85 0 - 7.7-9.0 HA GLU 90 - H LEU 45 far 0 99 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 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 = 0.88: QD ARG 46 + H LEU 45 OK 88 90 98 100 3.7-5.1 2.2/684=79, 661/126=68, 53/5.8=41, 7.7/688=26...(13) HD2 ARG 70 - H LEU 345 far 0 97 0 - 5.9-24.9 HB2 PHE 50 - H LEU 45 far 0 81 0 - 8.7-11.9 HA LEU 73 - H LEU 45 far 0 100 0 - 8.9-10.1 HD2 ARG 70 - H LEU 45 far 0 97 0 - 9.8-14.2 Violated in 1 structures by 0.00 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.4-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 3 65 5 - 4.8-6.6 QB PRO 40 - H LEU 45 far 0 100 0 - 5.5-7.2 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 2 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 - 9.0-13.1 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 6 assignments used, quality = 0.96: HB2 LEU 45 + H LEU 45 OK 96 97 100 99 2.0-2.3 1.8/687=59, 4.0=55, 665/126=39, 3.0/1949=38...(14) QB ARG 48 - H LEU 45 far 2 89 3 - 3.7-6.3 HG2 ARG 70 - H LEU 345 far 0 81 0 - 7.7-24.4 QB LEU 84 - H LEU 45 far 0 97 0 - 9.3-13.2 HB2 LEU 86 - H LEU 45 far 0 100 0 - 9.9-15.3 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 7 assignments used, quality = 0.98: HG LEU 45 + H LEU 45 OK 95 95 100 100 2.8-4.1 1949=86, 3.0/685=73, 2.1/688=66, 3.0/687=65...(13) QB ALA 43 + H LEU 45 OK 60 85 73 98 4.0-4.9 3.6/124=58, 2.1/680=31, 1653/125=31, 6.2=27...(17) QG ARG 48 - H LEU 45 far 17 97 18 - 3.9-6.6 QG ARG 46 - H LEU 45 far 4 85 5 - 3.8-5.9 QB ALA 43 - H LEU 345 far 0 85 0 - 9.3-19.5 QG ARG 48 - H LEU 345 far 0 97 0 - 10.0-23.8 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 3.1-3.6 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 - 4.4-5.3 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 1.9-4.1 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 1.8-4.2 4.4=100 QD1 LEU 87 - H LEU 45 far 0 89 0 - 7.3-10.4 QD1 LEU 65 - H LEU 45 far 0 100 0 - 9.3-11.6 QD1 LEU 84 - H LEU 345 far 0 89 0 - 9.4-17.0 QD1 LEU 84 - H LEU 45 far 0 89 0 - 9.5-11.6 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 4.57 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 3.0-4.8 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 = 0.92: HA TRP 72 + H ALA 43 OK 92 99 93 100 3.9-5.7 1632/2.9=95, ~1652=53, ~2633=52, ~2635=49...(10) Violated in 3 structures by 0.02 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 3.8-4.9 ~1584=67, ~1627=56, 1797/3.5=48, 1580/3.0=46...(8) HD2 ARG 70 - H ALA 43 far 0 97 0 - 7.1-12.5 HD2 ARG 70 - H ALA 343 far 0 97 0 - 7.3-23.7 HA LEU 73 - H ALA 43 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 5.18 A increased from 4.60 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 100 100 100 100 4.9-5.4 3.0/121=93, 4.8/1654=74, 6.3=56, ~716=54...(11) QB PRO 40 + H ALA 43 OK 97 100 98 100 4.4-5.4 2.2/740=92, ~1631=65, 5.1/129=53, 702/4.6=43...(13) HB3 TRP 72 + H ALA 43 OK 65 65 100 99 3.7-5.0 3.0/693=62, ~2635=56, 2633/2.9=54, ~1632=51...(12) 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 14 57 35 68 3.1-8.6 ~1628=52, 7.1/693=27, 7.6/695=6 HG3 GLN 71 - H ALA 343 far 0 57 0 - 8.1-20.5 Violated in 20 structures by 1.07 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 2.1-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 4.3-7.1 QG ARG 74 - H ALA 43 far 0 78 0 - 6.3-10.7 QG ARG 66 - H ALA 343 far 0 89 0 - 6.9-21.9 QG ARG 48 - H ALA 43 far 0 97 0 - 7.2-10.2 QG ARG 74 - H ALA 343 far 0 78 0 - 8.0-21.6 HG2 LYS 80 - H ALA 343 far 0 93 0 - 8.9-26.8 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.79: QB ALA 42 + H ALA 43 OK 79 83 100 96 2.2-3.0 3.5=72, 2.1/699=28, 700/4.6=28, 4.6/1654=28...(13) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 4 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 3.4-3.6 3.6=75, 2.1/698=66, 5.0/1654=26, 5.4/129=17...(13) HA2 GLY 39 - H ALA 43 far 0 85 0 - 4.4-5.3 HA LEU 68 - H ALA 43 far 0 73 0 - 5.6-8.9 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 94 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; 4.07 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.92: HB3 GLU 41 + H ALA 42 OK 92 100 100 92 3.0-4.0 4.6=67, 733/4.6=37, 5.7/700=35, ~1585=23...(6) QB ARG 48 - H ALA 42 far 0 89 0 - 7.4-10.3 HB3 ARG 74 - H ALA 342 far 0 100 0 - 9.4-24.3 Violated in 0 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.46 A increased from 5.14 A): 1 out of 4 assignments used, quality = 0.89: QB PRO 40 + H ALA 42 OK 89 95 100 94 4.6-5.3 6.6=57, 5.8/701=55, 7.0/700=45, 5.5/580=21...(6) HB3 TRP 72 - H ALA 42 far 7 93 8 - 5.2-7.3 HA ARG 44 - H ALA 42 far 0 90 0 - 6.6-7.1 HD3 ARG 78 - H ALA 42 far 0 76 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 2 out of 6 assignments used, quality = 0.93: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 HB3 TRP 72 + H ARG 44 OK 72 99 93 79 2.2-4.2 2633/3.6=44, 3.9/647=33, 2643=21, 1812/3.8=8...(9) QB PRO 40 - H ARG 44 poor 18 81 23 - 4.2-5.3 QB TYR 52 - H GLU 54 far 0 47 0 - 4.6-6.4 QB TYR 52 - H GLU 354 far 0 47 0 - 7.6-14.2 HD3 ARG 78 - H ARG 44 far 0 92 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.50 A increased from 5.27 A): 1 out of 8 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 1.9-5.7 3.6/710=89, 1.8/706=86, 5.8=85, 3.0/709=81...(11) HD3 ARG 70 - H ARG 344 far 12 78 15 - 4.6-22.4 QD ARG 74 - H ARG 44 far 0 98 0 - 6.5-9.8 QD ARG 74 - H ARG 344 far 0 98 0 - 7.3-19.4 HD3 PRO 75 - H ARG 344 far 0 99 0 - 7.9-22.4 HD3 ARG 70 - H ARG 44 far 0 78 0 - 8.1-12.1 HD3 PRO 75 - H ARG 44 far 0 99 0 - 9.0-12.7 HD2 ARG 44 - H ARG 344 far 0 100 0 - 9.6-23.8 Violated in 4 structures by 0.04 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.31 A increased from 4.72 A): 1 out of 6 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 3.2-5.9 3.6/710=86, 3.0/709=78, 1.8/705=77, 3.0/707=77...(12) HB2 CYS 69 - H ARG 44 far 4 71 5 - 4.9-9.1 HB3 PHE 50 - H ARG 44 far 0 96 0 - 9.7-11.9 HB2 CYS 69 - H ARG 344 far 0 71 0 - 9.8-15.7 HD3 ARG 44 - H ARG 344 far 0 87 0 - 9.8-22.5 HB3 ASP 37 - H ARG 44 far 0 95 0 - 9.8-11.4 Violated in 1 structures by 0.03 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-4.5 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/706=57...(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 4 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.1 3.8=100 QD1 LEU 73 - H ARG 44 far 0 92 0 - 6.3-8.7 QD1 LEU 73 - H ARG 344 far 0 92 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 2.0-4.1 4.9=92, 2.9/710=84, 1.8/707=79, 3.0/706=56...(12) QD2 LEU 65 - H ARG 44 far 0 68 0 - 7.7-10.5 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 99 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): 1 out of 13 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.7 3.0=100 HD2 PRO 97 - H GLU 54 poor 18 98 33 58 3.1-6.1 3426/7.3=16, 789/7.5=14, 3423/59=12, 2061/6.4=11...(11) HD3 PRO 98 - H GLU 54 far 10 99 10 - 4.1-10.2 HD3 PRO 98 - H GLU 354 far 0 99 0 - 5.1-19.8 HD3 PRO 58 - H GLU 354 far 0 96 0 - 5.6-15.1 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.7-7.5 HA ARG 48 - H ARG 44 far 0 80 0 - 6.8-9.2 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.9-8.7 HA GLU 54 - H GLU 354 far 0 100 0 - 7.0-15.3 HD2 PRO 97 - H GLU 354 far 0 98 0 - 7.4-15.1 HA ARG 66 - H ARG 344 far 0 47 0 - 8.4-19.4 HA ARG 66 - H ARG 44 far 0 47 0 - 9.6-11.7 HD2 PRO 126 - H GLU 54 far 0 100 0 - 9.8-20.9 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): 3 out of 7 assignments used, quality = 0.88: QD ARG 46 + H ARG 44 OK 76 81 100 94 4.8-5.5 661/127=46, 682/124=43, 694/121=41, 1580/3.6=36...(7) HB2 PHE 47 + H ARG 44 OK 35 72 53 94 5.2-7.5 1810/3.0=64, ~1809=58, 7.0/127=25, 8.9/124=23...(6) HD3 PRO 97 + H GLU 54 OK 21 76 35 77 4.3-6.9 241/7.3=32, 3382/6.4=29, 228/59=28, 1.8/711=16...(8) HA LEU 73 - H ARG 44 far 0 53 0 - 6.8-7.9 HD3 PRO 97 - H GLU 354 far 0 76 0 - 8.8-14.7 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.2-12.7 QD ARG 103 - H GLU 54 far 0 92 0 - 9.6-14.4 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 14 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.1-2.8 3.3=100 HB3 PRO 97 - H GLU 54 lone 7 83 53 16 1.7-7.3 3.0/711=7, 3.0/712=4, 3399/3.0=2, ~3404=2 HG LEU 68 - H ARG 44 far 0 51 0 - 5.6-9.6 HB3 PRO 97 - H GLU 354 far 0 83 0 - 6.0-17.6 QB GLU 76 - H ARG 44 far 0 53 0 - 6.1-15.0 HB3 PRO 98 - H GLU 354 far 0 68 0 - 6.6-22.3 QG PRO 75 - H ARG 344 far 0 45 0 - 6.8-21.8 QB GLU 54 - H GLU 354 far 0 100 0 - 6.9-14.8 HB3 GLU 60 - H GLU 354 far 0 97 0 - 7.2-18.0 HB3 PRO 98 - H GLU 54 far 0 68 0 - 7.8-13.7 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.1-10.6 HG LEU 68 - H ARG 344 far 0 51 0 - 8.6-21.2 QB GLU 76 - H ARG 344 far 0 53 0 - 8.7-18.7 QG PRO 75 - H ARG 44 far 0 45 0 - 9.1-13.4 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 4 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 - 4.6-7.7 QB ALA 117 - H GLU 354 far 0 71 0 - 7.1-17.7 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 12 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=21...(17) HG LEU 45 - H ARG 44 far 0 79 0 - 4.6-6.3 QG ARG 66 - H ARG 344 far 0 69 0 - 4.7-20.3 QG ARG 48 - H ARG 44 far 0 76 0 - 5.4-8.8 QG ARG 74 - H ARG 44 far 0 60 0 - 6.1-9.8 QB ALA 95 - H GLU 54 far 0 100 0 - 6.7-8.3 QG ARG 74 - H ARG 344 far 0 60 0 - 7.3-20.5 QB ALA 95 - H GLU 354 far 0 100 0 - 7.4-13.4 QG ARG 48 - H ARG 344 far 0 76 0 - 9.5-22.6 HG2 LYS 80 - H ARG 344 far 0 70 0 - 9.8-25.5 QB ALA 43 - H ARG 344 far 0 82 0 - 9.9-17.8 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 2.96 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 11 assignments used, quality = 0.96: HA GLU 53 + H GLU 54 OK 96 100 100 96 2.1-2.3 3.6=87, 3.0/2097=21, 2182/3.0=18, 3.0/2095=17...(11) HA2 GLY 57 - H GLU 354 far 0 65 0 - 4.6-15.5 HA THR 56 - H GLU 354 far 0 87 0 - 4.7-18.4 HA GLU 67 - H ARG 344 far 0 55 0 - 4.8-22.6 HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.0-7.3 HA3 GLY 39 - H ARG 44 far 0 53 0 - 6.4-8.0 HA THR 56 - H GLU 54 far 0 87 0 - 6.9-7.5 HA ALA 117 - H GLU 354 far 0 99 0 - 7.3-19.2 HA GLU 60 - H GLU 354 far 0 96 0 - 8.5-19.4 HA GLU 53 - H GLU 354 far 0 100 0 - 8.9-18.3 HA GLU 67 - H ARG 44 far 0 55 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 11 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.7 3.0=100 HD2 PRO 97 - H GLU 54 poor 15 69 43 53 3.1-6.1 3426/7.3=16, 789/7.5=12, 2061/6.4=10, 3423/59=8...(11) HD3 PRO 98 - H GLU 54 far 12 82 15 - 4.1-10.2 HD3 PRO 98 - H GLU 354 far 0 82 0 - 5.1-19.8 HD3 PRO 58 - H GLU 354 far 0 63 0 - 5.6-15.1 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.7-7.5 HA ARG 48 - H ARG 44 far 0 100 0 - 6.8-9.2 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.9-8.7 HA GLU 54 - H GLU 354 far 0 82 0 - 7.0-15.3 HD2 PRO 97 - H GLU 354 far 0 69 0 - 7.4-15.1 HD2 PRO 126 - H GLU 54 far 0 75 0 - 9.8-20.9 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 7 assignments used, quality = 0.98: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 69 100 70 98 4.2-5.0 3.6/121=58, 2.9/579=49, 5.0/722=43, 5.4/128=36...(11) HA LEU 96 - H GLU 54 far 0 80 0 - 5.3-7.6 HA LEU 68 - H ARG 44 far 0 99 0 - 5.9-7.9 HA2 GLY 39 - H ARG 44 far 0 100 0 - 6.5-7.4 HA LEU 68 - H ARG 344 far 0 99 0 - 8.0-20.5 HA LEU 96 - H GLU 354 far 0 80 0 - 8.2-14.9 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.3 3.6=96, 2182/3.0=22, 3.0/1343=22, 6.2/1344=18...(10) HA THR 56 - H GLU 354 far 0 81 0 - 4.7-18.4 HA THR 56 - H GLU 54 far 0 81 0 - 6.9-7.5 HA ALA 117 - H GLU 354 far 0 79 0 - 7.3-19.2 HA GLU 60 - H GLU 354 far 0 49 0 - 8.5-19.4 HA GLU 53 - H GLU 354 far 0 69 0 - 8.9-18.3 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 12 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, 1629/3.0=23...(18) HG LEU 45 - H ARG 44 far 0 99 0 - 4.6-6.3 QG ARG 66 - H ARG 344 far 0 90 0 - 4.7-20.3 QG ARG 48 - H ARG 44 far 0 97 0 - 5.4-8.8 QG ARG 74 - H ARG 44 far 0 81 0 - 6.1-9.8 QB ALA 95 - H GLU 54 far 0 81 0 - 6.7-8.3 QG ARG 74 - H ARG 344 far 0 81 0 - 7.3-20.5 QB ALA 95 - H GLU 354 far 0 81 0 - 7.4-13.4 QG ARG 48 - H ARG 344 far 0 97 0 - 9.5-22.6 HG2 LYS 80 - H ARG 344 far 0 92 0 - 9.8-25.5 QB ALA 43 - H ARG 344 far 0 100 0 - 9.9-17.8 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 11 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.8 3.0=100 HD2 PRO 97 - H VAL 404 far 0 90 0 - 6.8-15.9 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.0-12.5 HD3 PRO 58 - H VAL 104 far 0 95 0 - 7.8-12.6 HA GLU 113 - H VAL 404 far 0 100 0 - 7.9-19.6 HD3 PRO 58 - H VAL 404 far 0 95 0 - 8.2-18.3 HA3 GLY 94 - H VAL 404 far 0 93 0 - 8.3-21.8 HD2 PRO 97 - H VAL 104 far 0 90 0 - 8.4-10.0 HA VAL 104 - H VAL 404 far 0 100 0 - 9.2-22.4 HD2 PRO 126 - H VAL 404 far 0 83 0 - 9.9-25.6 HD2 PRO 126 - H VAL 104 far 0 83 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.01 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 4.1-4.9 3591/3.2=90, 3589/728=78, 3331/738=66, 3356=62...(11) QD1 LEU 96 - H VAL 404 far 0 96 0 - 8.2-16.0 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 94 97 100 96 1.5-2.4 3.2=63, 1.9/728=50, 1219/637=34, 3597/738=20...(13) QD1 LEU 122 + H VAL 104 OK 48 95 83 62 1.8-4.1 3994/486=16, 452/3.0=12, 4007/3561=12, 3543/3569=11...(10) QD2 LEU 122 - H VAL 104 far 7 93 8 - 2.3-6.0 QG2 ILE 100 - H VAL 104 far 0 87 0 - 3.7-5.5 QD1 ILE 100 - H VAL 104 far 0 100 0 - 3.9-6.1 QG1 VAL 77 - H GLU 41 far 0 62 0 - 6.6-10.2 QG1 VAL 77 - H GLU 341 far 0 62 0 - 7.0-14.1 QG2 ILE 100 - H VAL 404 far 0 87 0 - 7.1-14.9 QD1 LEU 122 - H VAL 404 far 0 95 0 - 7.5-17.2 QD1 ILE 100 - H VAL 404 far 0 100 0 - 7.6-12.9 QG2 VAL 77 - H GLU 41 far 0 84 0 - 7.7-9.1 QD2 LEU 122 - H VAL 404 far 0 93 0 - 7.9-16.8 QD2 LEU 86 - H GLU 41 far 0 82 0 - 8.3-14.1 QQG VAL 104 - H VAL 404 far 0 97 0 - 8.3-15.8 QG2 VAL 77 - H GLU 341 far 0 84 0 - 9.1-15.6 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 4.1-5.0 1794/486=83, 3558/3.6=66, 5.0/738=45, 1218/637=45...(15) QB ALA 42 + H GLU 41 OK 84 85 100 99 3.6-4.3 700/4.6=61, 5.8=45, 5.7/736=31, ~129=28...(15) HB3 LEU 118 + H VAL 104 OK 39 83 48 98 4.1-7.0 3593/3.2=78, 3586/3.0=49, ~3941=35, ~3938=29...(10) HB3 LEU 118 - H VAL 404 far 0 83 0 - 5.4-20.4 QB ALA 102 - H VAL 404 far 0 100 0 - 8.0-21.0 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 3.24 A increased from 2.88 A): 1 out of 16 assignments used, quality = 0.97: HB VAL 104 + H VAL 104 OK 97 100 100 97 2.4-3.6 3576=72, 1.9/726=53, 3577/637=35, 3598/738=26...(13) HB3 PRO 98 - H VAL 404 far 0 76 0 - 4.1-23.8 HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.0-5.8 HB3 GLN 101 - H VAL 404 far 0 92 0 - 5.8-21.6 QB GLU 76 - H GLU 41 far 0 54 0 - 6.1-15.0 QB GLU 76 - H GLU 341 far 0 54 0 - 6.4-19.3 HB2 PRO 109 - H VAL 404 far 0 71 0 - 6.4-22.7 QB ARG 70 - H GLU 341 far 0 76 0 - 6.4-21.5 QB ARG 123 - H VAL 404 far 0 99 0 - 6.6-20.1 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.7-10.1 QG PRO 75 - H GLU 341 far 0 62 0 - 6.8-22.9 QB ARG 123 - H VAL 104 far 0 99 0 - 7.4-9.6 HB3 PRO 98 - H VAL 104 far 0 76 0 - 8.5-9.7 HB VAL 104 - H VAL 404 far 0 100 0 - 9.4-20.5 QB ARG 70 - H GLU 41 far 0 76 0 - 9.4-11.8 QG PRO 75 - H GLU 41 far 0 62 0 - 9.8-14.2 Violated in 2 structures by 0.03 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.96 A increased from 4.67 A): 1 out of 9 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 2.3-5.0 3552/3.6=77, 3561=77, 3.3/3569=73, 3.3/3567=57...(13) HD2 ARG 70 - H GLU 341 far 0 99 0 - 6.1-25.0 QD ARG 124 - H VAL 404 far 0 75 0 - 6.6-23.8 HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.7-8.4 QD ARG 46 - H GLU 41 far 0 85 0 - 6.9-8.0 HA LEU 73 - H GLU 41 far 0 100 0 - 7.1-8.4 HD3 PRO 97 - H VAL 404 far 0 85 0 - 7.5-16.6 QD ARG 124 - H VAL 104 far 0 75 0 - 8.1-14.3 HD2 ARG 70 - H GLU 41 far 0 99 0 - 9.1-14.0 Violated in 1 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 2.9-3.5 3.6=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 4.8-7.0 HA ARG 44 - H GLU 41 far 0 87 0 - 6.6-7.9 HD3 ARG 78 - H GLU 41 far 0 81 0 - 7.9-15.7 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.76 A increased from 3.17 A): 1 out of 12 assignments used, quality = 0.96: HB3 GLU 41 + H GLU 41 OK 96 96 100 100 3.5-3.6 1.8/736=91, 4.0=81, 3.0/734=64, 3.0/735=60...(10) HG2 ARG 103 - H VAL 104 poor 19 54 35 - 2.7-5.1 HB ILE 100 - H VAL 104 poor 16 83 28 71 3.7-4.7 3.0/737=46, 3460/3526=22, 3463/3356=17, 431/3.2=6...(6) HG2 ARG 123 - H VAL 104 far 0 75 0 - 6.5-10.9 HB3 ARG 74 - H GLU 341 far 0 97 0 - 6.9-23.2 HG2 ARG 123 - H VAL 404 far 0 75 0 - 7.3-20.4 QB ARG 48 - H GLU 41 far 0 71 0 - 7.9-11.2 HB3 ARG 124 - H VAL 104 far 0 81 0 - 8.1-14.9 HG LEU 86 - H GLU 41 far 0 100 0 - 9.1-16.3 HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.2-12.3 HB ILE 100 - H VAL 404 far 0 83 0 - 9.5-17.9 HB3 ARG 124 - H VAL 404 far 0 81 0 - 9.5-25.4 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.96: HG2 GLU 41 + H GLU 41 OK 96 100 100 96 1.8-2.1 1.8/735=65, 26/736=62, 3.0/733=38, 4.9=32...(8) QB GLN 107 - H VAL 104 far 2 62 3 - 3.7-6.9 QB GLN 107 - H VAL 404 far 0 62 0 - 6.3-21.7 QG GLU 125 - H VAL 104 far 0 72 0 - 6.3-13.5 QG GLU 99 - H VAL 104 far 0 68 0 - 6.5-7.3 QG GLU 125 - H VAL 404 far 0 72 0 - 7.0-21.0 QG GLU 99 - H VAL 404 far 0 68 0 - 8.3-16.6 HB2 LEU 87 - H GLU 41 far 0 99 0 - 9.5-13.5 Violated in 3 structures by 0.01 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.98: HG3 GLU 41 + H GLU 41 OK 98 100 100 98 1.9-3.2 1.8/734=78, 3.0/736=63, 3.0/733=43, 4.9=38...(9) HG2 PRO 98 - H VAL 404 far 4 80 5 - 3.2-22.2 HG3 PRO 58 - H VAL 104 far 0 85 0 - 5.7-12.1 HG3 GLU 113 - H VAL 404 far 0 49 0 - 6.7-21.6 HG3 PRO 58 - H VAL 404 far 0 85 0 - 7.4-15.7 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.5-10.4 HB VAL 77 - H GLU 41 far 0 99 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 20 assignments used, quality = 0.90: HB2 GLU 41 + H GLU 41 OK 90 100 100 90 2.5-3.0 26/734=45, 4.0=41, 1.8/733=40, 3.0/735=39...(7) HG3 GLN 101 - H VAL 404 far 0 85 0 - 4.1-20.4 HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.6-6.1 HB3 PRO 97 - H VAL 404 far 0 64 0 - 5.0-17.7 HB2 GLN 101 - H VAL 404 far 0 85 0 - 5.2-19.9 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.4-5.9 QG PRO 38 - H GLU 41 far 0 98 0 - 5.6-6.9 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.6-7.2 HB2 GLU 125 - H VAL 104 far 0 84 0 - 6.3-14.3 QB GLU 99 - H VAL 404 far 0 81 0 - 7.0-18.3 QB GLU 99 - H VAL 104 far 0 81 0 - 7.0-7.8 HB3 PRO 58 - H VAL 104 far 0 64 0 - 7.1-10.8 HB3 PRO 58 - H VAL 404 far 0 64 0 - 8.7-14.8 QG PRO 38 - H GLU 341 far 0 98 0 - 8.9-23.0 QG PRO 126 - H VAL 404 far 0 76 0 - 9.4-24.6 HB2 GLU 125 - H VAL 404 far 0 84 0 - 9.6-24.2 QG PRO 126 - H VAL 104 far 0 76 0 - 9.6-15.2 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.6-10.3 HG LEU 68 - H GLU 41 far 0 92 0 - 9.9-14.2 HB3 PRO 38 - H GLU 341 far 0 71 0 - 9.9-27.7 Violated in 2 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.37 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.74: HA ILE 100 + H VAL 104 OK 74 79 100 95 3.5-4.4 3455/4.7=44, 3549/4.8=34, 3548/4.8=33, 5.4/3526=32...(13) HD2 PRO 75 - H GLU 341 far 0 78 0 - 6.6-24.8 HA ALA 43 - H GLU 41 far 0 68 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 99 3.1-3.7 3526=69, 3597/3.2=54, 3598/728=48, 516/637=43...(13) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.1-9.1 HA GLN 101 - H VAL 404 far 0 90 0 - 7.5-20.5 HD3 PRO 109 - H VAL 404 far 0 78 0 - 9.4-26.0 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.4-3.6 3.6=100 HA LEU 118 - H VAL 404 far 2 93 3 - 3.6-19.6 HA PRO 98 - H VAL 404 far 2 89 3 - 4.1-22.9 HA LEU 118 - H VAL 104 far 0 93 0 - 6.2-8.3 HA GLU 99 - H VAL 104 far 0 65 0 - 6.4-7.7 HA PRO 98 - H VAL 104 far 0 89 0 - 6.5-7.6 HA GLU 99 - H VAL 404 far 0 65 0 - 8.3-22.2 HA GLU 76 - H GLU 41 far 0 73 0 - 8.4-16.8 HA GLU 76 - H GLU 341 far 0 73 0 - 9.2-22.8 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 = 0.82: HA PRO 40 + H ALA 43 OK 82 89 100 92 3.1-4.0 1631/2.9=78, 5.3/129=34, 2.2/695=19, 7.6/698=18...(8) Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100 HA3 GLY 94 - H ARG 48 far 0 63 0 - 7.9-16.0 HA ARG 66 - H ARG 348 far 0 90 0 - 8.0-19.1 HA ARG 66 - H ARG 48 far 0 90 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.54 A increased from 4.03 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 2.9-4.5 4.1=100 HB2 PHE 50 - H ARG 48 far 9 89 10 - 4.7-7.1 QD ARG 46 - H ARG 48 far 0 78 0 - 5.3-6.5 HB2 PHE 47 - H ARG 348 far 0 100 0 - 8.6-19.2 HB2 PHE 50 - H ARG 348 far 0 89 0 - 9.2-19.8 Violated in 2 structures by 0.01 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.5-4.2 4.1=100 HD3 ARG 66 - H ARG 348 far 10 99 10 - 3.6-23.6 HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.5-12.9 HB3 PHE 47 - H ARG 348 far 0 98 0 - 9.8-20.5 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 = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 100 1.9-4.5 2.1/747=90, 5.2=79, 5.3/138=53, 1981/4.3=47...(7) QD ARG 48 - H ARG 348 far 0 100 0 - 7.5-21.1 HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.6-10.5 Violated in 0 structures by 0.00 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 2.3-5.3 676/132=66, 5.3/1958=48, 1810/4.1=48, 1809/4.1=47...(8) HG2 GLN 64 - H ARG 348 far 0 71 0 - 6.1-21.8 HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.6-9.2 QB PRO 40 - H ARG 48 far 0 92 0 - 8.8-10.8 HG2 GLN 64 - H ARG 48 far 0 71 0 - 9.1-11.9 Violated in 4 structures by 0.02 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 2.1-2.9 3.3=100 HG LEU 86 - H ARG 48 far 0 97 0 - 7.4-15.5 HB3 GLU 41 - H ARG 48 far 0 100 0 - 7.6-10.7 HG LEU 87 - H ARG 48 far 0 93 0 - 8.7-12.3 QB ARG 48 - H ARG 348 far 0 96 0 - 9.4-20.1 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.03 A increased from 3.58 A): 1 out of 7 assignments used, quality = 0.98: QG ARG 48 + H ARG 48 OK 98 99 100 99 1.7-3.9 1989=78, 2.1/744=54, 763/138=54, 1987/4.3=31...(9) QG ARG 46 - H ARG 48 far 0 76 0 - 4.9-6.1 QB ALA 43 - H ARG 48 far 0 92 0 - 5.0-7.4 HG LEU 45 - H ARG 48 far 0 98 0 - 5.2-6.8 QG ARG 48 - H ARG 348 far 0 99 0 - 7.9-21.5 QB ALA 95 - H ARG 48 far 0 96 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.19 A increased from 4.88 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 3.9-5.4 1954=100, 764/1958=72, 6.4/745=37, 7.8/136=29...(7) QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.8-8.3 QD1 LEU 87 - H ARG 48 far 0 98 0 - 7.1-9.6 QD1 LEU 65 - H ARG 348 far 0 76 0 - 7.7-12.1 QD2 LEU 89 - H ARG 48 far 0 99 0 - 9.1-12.9 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.5-12.1 QD1 LEU 87 - H ARG 348 far 0 98 0 - 9.5-12.4 Violated in 3 structures by 0.02 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.7-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 5.8-9.5 QD ARG 46 - H LEU 73 far 0 98 0 - 8.2-10.8 HA LEU 73 - H LEU 373 far 0 63 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.99: HB3 TRP 72 + H LEU 73 OK 99 100 100 99 2.6-3.8 2641=68, 1.8/2646=57, 228/315=55, 3.9/316=40...(15) QB PRO 40 - H LEU 73 far 3 63 5 - 4.3-5.0 HD3 ARG 78 - H LEU 73 far 0 99 0 - 5.2-10.4 QB PRO 40 - H LEU 373 far 0 63 0 - 8.1-14.1 HB2 ASP 37 - H LEU 73 far 0 63 0 - 8.2-10.9 HB3 TRP 72 - H LEU 373 far 0 100 0 - 9.2-13.7 Violated in 1 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 0 out of 12 assignments used, quality = 0.00: HG3 MET 83 + H LEU 73 far 17 95 18 - 4.6-6.3 QB GLN 71 + H LEU 73 far 7 100 8 - 4.6-5.7 HG3 PRO 40 + H LEU 73 far 0 68 0 - 6.3-8.1 QB GLU 67 + H LEU 373 far 0 92 0 - 6.4-17.1 HB2 LEU 68 + H LEU 73 far 0 68 0 - 6.7-9.0 QB GLN 71 + H LEU 373 far 0 100 0 - 7.6-14.4 QB GLU 67 + H LEU 73 far 0 92 0 - 8.6-9.4 QG GLU 90 + H LEU 73 far 0 100 0 - 8.9-10.9 QB GLU 85 + H LEU 73 far 0 93 0 - 9.3-11.0 QG GLU 90 + H LEU 373 far 0 100 0 - 9.3-17.2 HG3 MET 83 + H LEU 373 far 0 95 0 - 9.4-12.4 HG3 PRO 40 + H LEU 373 far 0 68 0 - 9.5-17.3 Violated in 17 structures by 0.18 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 2.5-3.7 1.8/753=71, 4.0=70, 3.1/1928=52, 3.1/106=43...(19) ?HB3 LEU 73 + H LEU 73 OK 82 92 100 89 2.1-2.8 1907=37, 1920/1928=32, 235/3.0=32, 998/290=27...(7) HB2 LEU 73 - H LEU 373 far 0 100 0 - 7.0-11.4 HG3 GLN 91 - H LEU 73 far 0 73 0 - 9.6-12.5 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 2.1-2.8 1906=78, 2649/3.0=73, 1895/1928=67, 1900/4.0=66...(13) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.1-8.8 HG LEU 65 - H LEU 73 far 0 99 0 - 9.2-12.8 QD2 LEU 68 - H LEU 373 far 0 100 0 - 9.9-14.4 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 = 0.93: ?HB3 LEU 73 + H LEU 73 OK 89 98 100 91 2.1-2.8 2636/2646=34, 2634/750=32, 8277/1928=32, 236/3.0=31...(9) HG LEU 73 + H LEU 73 OK 42 100 43 99 2.0-4.5 2.1/1928=60, 3.0/753=49, 2.1/106=46, 1936=38...(20) HG LEU 73 - H LEU 373 far 0 100 0 - 7.0-11.0 QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.9-11.5 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 7 assignments used, quality = 0.79: QD1 LEU 73 + H LEU 73 OK 74 98 75 100 1.9-4.3 1928=98, 2.1/106=60, 3.1/753=58, 1922/3.0=49...(22) ?HB3 LEU 73 + H LEU 73 OK 21 38 100 54 2.1-2.8 237/3.0=15, 1777/106=13, 1002/290=10, 1915/1936=9...(10) HB3 ARG 44 - H LEU 73 far 9 76 13 - 4.1-6.1 QD1 LEU 73 - H LEU 373 far 0 98 0 - 5.4-7.4 HB3 ARG 44 - H LEU 373 far 0 76 0 - 9.0-16.6 QD2 LEU 62 - H LEU 373 far 0 93 0 - 9.4-14.4 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 3 assignments used, quality = 1.00: HA PHE 50 + H CYS 49 OK 100 100 100 100 4.3-5.1 3.0/141=94, 3.0/2026=59, 3.0/2025=54, 6.3=51...(10) HA GLN 64 - H CYS 349 lone 0 89 38 1 4.0-22.1 HA GLN 64 - H CYS 49 far 0 89 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.75: HA ARG 46 + H CYS 49 OK 75 83 100 91 3.2-4.6 2003/761=49, 2002/760=44, 5.4/759=37, 6.9/138=25...(6) HA PHE 92 - H CYS 49 far 0 99 0 - 7.2-12.2 Violated in 3 structures by 0.02 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.1-3.5 3.6=100 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 = 0.24: HA LEU 45 + H CYS 49 OK 24 98 30 82 3.5-5.8 1958/138=53, 5.4/757=36, 748/763=21, 673/7.9=10...(6) HA2 GLY 94 - H CYS 49 far 2 100 3 - 4.6-14.4 HA LEU 62 - H CYS 349 far 0 65 0 - 8.7-18.9 HA LEU 62 - H CYS 49 far 0 65 0 - 8.9-12.4 HA LEU 93 - H CYS 49 far 0 100 0 - 9.2-16.4 Violated in 20 structures by 1.20 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.1-3.5 1.8/761=79, 4.0=75, 773/141=41, 2002/757=26...(10) HD2 ARG 66 - H CYS 349 far 0 97 0 - 5.8-23.5 HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.2-13.3 HB2 PHE 92 - H CYS 49 far 0 73 0 - 9.4-14.3 Violated in 1 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 = 0.97: HB3 CYS 49 + H CYS 49 OK 97 100 100 97 2.1-3.2 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=24...(10) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.4-8.7 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 99 2.4-3.6 4.0=85, 2.1/763=64, 3.3/138=60, 5.9/141=26...(10) QB ARG 48 - H CYS 349 far 0 71 0 - 8.7-20.4 HB3 GLU 41 - H CYS 49 far 0 96 0 - 9.2-12.6 HG LEU 86 - H CYS 49 far 0 100 0 - 9.9-17.1 Violated in 10 structures by 0.04 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.94: QG ARG 48 + H CYS 49 OK 94 99 95 100 1.6-4.4 4.3=84, 2.1/762=77, 747/138=55, 777/141=29...(13) QG ARG 46 - H CYS 49 far 0 76 0 - 5.0-6.2 HG LEU 45 - H CYS 49 far 0 98 0 - 5.3-7.9 QB ALA 95 - H CYS 49 far 0 96 0 - 7.0-9.5 QB ALA 43 - H CYS 49 far 0 92 0 - 7.2-8.7 QG ARG 48 - H CYS 349 far 0 99 0 - 7.8-21.6 QB ALA 95 - H CYS 349 far 0 96 0 - 9.3-15.2 Violated in 6 structures by 0.12 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 8 assignments used, quality = 0.00: HB2 LEU 65 + H LEU 93 far 0 85 0 - 5.8-8.8 HB3 GLN 101 + H LEU 93 far 0 92 0 - 5.9-10.1 HB2 PRO 109 + H LEU 393 far 0 71 0 - 6.8-19.5 HB2 PRO 109 + H LEU 93 far 0 71 0 - 6.9-10.3 HB VAL 104 + H LEU 93 far 0 100 0 - 7.2-9.6 HB2 LEU 65 + H LEU 393 far 0 85 0 - 7.5-14.4 HB VAL 104 + H LEU 393 far 0 100 0 - 8.6-19.6 HB3 GLN 101 + H LEU 393 far 0 92 0 - 9.8-21.5 Violated in 20 structures by 2.72 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, 3.1/3294=47, 3.1/3300=45, 1178/438=41...(17) HG LEU 62 - H LEU 393 poor 18 60 30 - 1.7-13.4 HG LEU 62 - H LEU 93 poor 14 60 23 - 2.2-10.2 HB3 LEU 65 - H LEU 93 far 0 92 0 - 5.9-9.1 HB3 LEU 93 - H LEU 393 far 0 100 0 - 6.6-19.3 HB3 LEU 65 - H LEU 393 far 0 92 0 - 8.5-14.2 HB3 LEU 86 - H LEU 93 far 0 68 0 - 9.1-12.1 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 2.4-4.1 3300=96, 2.1/3294=78, 3.1/765=71, 2.1/2718=64...(21) QG1 VAL 88 - H LEU 93 poor 16 90 23 77 4.3-7.0 1169/421=37, 2760/440=35, 8207/1173=26, 1159/7.9=8...(8) QG1 VAL 88 - H LEU 393 far 2 90 3 - 4.8-11.0 HB3 LEU 96 - H LEU 93 far 0 100 0 - 5.0-9.2 QD1 LEU 118 - H LEU 393 far 0 98 0 - 6.2-16.9 QD2 LEU 118 - H LEU 93 far 0 99 0 - 6.6-9.7 QD1 LEU 93 - H LEU 393 far 0 96 0 - 6.7-17.2 QD1 LEU 118 - H LEU 93 far 0 98 0 - 7.0-8.9 QD2 LEU 118 - H LEU 393 far 0 99 0 - 7.0-16.6 HB3 LEU 96 - H LEU 393 far 0 100 0 - 7.6-17.1 QG2 ILE 100 - H LEU 393 far 0 76 0 - 8.0-16.9 QG2 ILE 100 - H LEU 93 far 0 76 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.71 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 1.9-3.9 3294=66, 2.1/3300=58, 3.1/765=56, 881/2.9=55...(19) QD1 LEU 65 + H LEU 93 OK 43 71 65 93 3.5-5.8 3230/3.6=37, 1170/421=35, 2395/440=27, 8286/444=23...(19) QD1 LEU 65 - H LEU 393 far 0 71 0 - 5.4-10.0 QD2 LEU 93 - H LEU 393 far 0 85 0 - 5.9-16.2 Violated in 3 structures by 0.02 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 5.50 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 3.7-5.2 3332/2.9=83, 3357=83, 3318/3294=73, 148/440=60...(18) QD1 LEU 96 - H LEU 393 far 4 85 5 - 5.4-14.5 Violated in 0 structures by 0.00 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 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 poor 18 73 25 - 3.4-20.8 HA GLN 64 - H PHE 50 far 0 73 0 - 7.2-9.4 HA PHE 50 - H PHE 350 far 0 100 0 - 9.8-21.3 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 = 0.88: HA ARG 48 + H PHE 50 OK 88 90 100 98 3.0-3.7 3.6/141=76, 1997=57, 3.4/777=37, 6.0/773=34...(8) HA ARG 48 - H PHE 350 far 0 90 0 - 9.4-20.3 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 46 + H PHE 50 far 8 83 10 - 5.2-6.6 HA PHE 92 + H PHE 50 far 0 99 0 - 5.5-9.6 Violated in 20 structures by 0.78 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 2.3-3.3 1.8/775=68, 2021=67, 781/4.5=23, ~81=21...(10) HB2 PHE 47 - H PHE 50 far 0 97 0 - 4.8-7.0 QD ARG 46 - H PHE 50 far 0 98 0 - 7.6-9.2 HB2 PHE 50 - H PHE 350 far 0 100 0 - 7.8-18.8 HB2 PHE 47 - H PHE 350 far 0 97 0 - 9.4-19.4 Violated in 2 structures by 0.01 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 3.3-4.3 4.4=96, 760/141=70, 1.8/774=61, 6.0/770=29...(8) HD2 ARG 66 - H PHE 350 far 5 97 5 - 4.7-22.2 HB3 PHE 92 - H PHE 50 far 0 65 0 - 7.7-11.0 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.0-12.2 HB3 PHE 92 - H PHE 350 far 0 65 0 - 9.8-15.1 Violated in 2 structures by 0.02 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 3.4-4.4 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 3.4-6.4 5.3/141=46, 4.3/770=46, 2.1/777=41, 7.8/773=18...(6) HB3 HIS 51 - H PHE 50 far 0 93 0 - 5.6-6.4 QD ARG 48 - H PHE 350 far 0 85 0 - 5.8-20.8 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 4 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=22...(9) HD3 ARG 44 - H PHE 50 far 0 95 0 - 8.6-12.3 HB3 PHE 50 - H PHE 350 far 0 99 0 - 8.7-18.7 HB2 CYS 69 - H PHE 50 far 0 83 0 - 9.2-12.2 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 4 assignments used, quality = 0.00: HG2 GLN 91 - H PHE 50 poor 20 100 50 40 4.6-8.1 8296/779=39 QB ARG 66 - H PHE 350 far 0 71 0 - 6.1-18.1 HG2 GLN 91 - H PHE 350 far 0 100 0 - 9.1-16.2 QB ARG 66 - H PHE 50 far 0 71 0 - 9.4-11.3 Violated in 19 structures by 0.41 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 3.7-5.4 763/141=81, 3.4/770=74, 6.5/773=41, 7.2=37...(9) QB ALA 95 + H PHE 50 OK 32 100 33 100 5.2-7.0 278/4.5=79, 1714/772=73, 2008/775=71, 1711/779=58...(12) QG ARG 66 - H PHE 350 far 5 68 8 - 4.4-19.6 QG ARG 48 - H PHE 350 far 0 100 0 - 7.5-20.4 QB ALA 43 - H PHE 50 far 0 99 0 - 7.9-10.7 HG LEU 45 - H PHE 50 far 0 100 0 - 8.0-10.1 QB ALA 95 - H PHE 350 far 0 100 0 - 8.0-13.6 QG ARG 66 - H PHE 50 far 0 68 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 5.30 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 3.2-5.2 2509=83, 279/4.5=79, 2013/772=76, 2009/775=69 QD1 LEU 68 - H PHE 350 far 0 100 0 - 5.9-16.4 Violated in 0 structures by 0.00 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 = 0.92: QD2 LEU 65 + H PHE 50 OK 92 100 93 100 3.6-5.8 2370/775=82, 2014/772=75, 281/4.5=72, 2035/3.0=61...(8) QD2 LEU 65 - H PHE 350 far 0 100 0 - 6.3-11.8 HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.0-11.0 Violated in 1 structures by 0.04 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.1-4.1 3.0/796=86, 4.6=86, 2.5/75=71, 772/4.5=55...(11) HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.9-11.0 HD3 PRO 97 - H HIS 51 far 0 83 0 - 9.2-10.5 HB2 PHE 50 - H HIS 351 far 0 100 0 - 9.4-19.1 QD ARG 46 - H HIS 51 far 0 100 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.98: HB2 HIS 51 + H HIS 51 OK 98 99 100 98 2.5-2.9 2057=80, 1.8/784=69, 2041/796=38, 4.0/320=27...(8) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.81 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 3.5-3.9 4.0=84, 1.8/782=78, 2038/796=31, 4.0/320=30...(9) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.9-7.7 HB3 HIS 51 - H HIS 351 far 0 95 0 - 9.4-21.5 HB3 CYS 49 - H HIS 351 far 0 100 0 - 9.9-24.8 Violated in 1 structures by 0.01 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.7-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 6 assignments used, quality = 0.00: HB2 GLN 64 + H HIS 51 far 12 97 13 - 5.1-7.3 HG2 PRO 58 + H HIS 351 far 0 96 0 - 8.4-18.3 HB2 GLN 64 + H HIS 351 far 0 97 0 - 8.5-18.9 QG GLU 54 + H HIS 51 far 0 98 0 - 9.0-10.6 HG2 PRO 58 + H HIS 51 far 0 96 0 - 9.0-13.4 HG3 GLU 67 + H HIS 51 far 0 85 0 - 9.6-13.4 Violated in 19 structures by 0.82 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 = 0.92: QB ALA 95 + H HIS 51 OK 92 100 93 100 4.0-5.8 1718/3.0=88, 278/4.5=82, 1727/4.6=76, 2051/782=67...(13) QB ALA 95 - H HIS 351 far 0 100 0 - 6.4-12.7 QG ARG 48 - H HIS 351 far 0 99 0 - 6.8-20.4 QG ARG 48 - H HIS 51 far 0 99 0 - 7.2-9.4 QG ARG 66 - H HIS 351 far 0 85 0 - 7.4-19.7 QG ARG 66 - H HIS 51 far 0 85 0 - 9.8-12.9 Violated in 1 structures by 0.02 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 58 - H TYR 352 far 0 100 0 - 4.9-14.2 HA TYR 52 - H TYR 352 far 0 100 0 - 6.2-15.7 HD2 PRO 58 - H TYR 52 far 0 100 0 - 7.3-8.8 HA ALA 63 - H TYR 352 far 0 100 0 - 7.7-20.2 HA GLN 64 - H TYR 352 far 0 73 0 - 8.4-20.1 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 98 4.2-6.1 3426/149=59, 6.4/1727=43, ~3382=42, 2061/791=37...(9) HA3 GLY 94 - H TYR 52 far 11 63 18 - 4.7-9.3 HD3 PRO 58 - H TYR 352 far 10 100 10 - 3.5-15.7 HA3 GLY 94 - H TYR 352 far 3 63 5 - 5.1-18.5 HD3 PRO 98 - H TYR 52 far 0 85 0 - 6.3-11.0 HA GLU 54 - H TYR 52 far 0 92 0 - 7.2-8.5 HA GLU 54 - H TYR 352 far 0 92 0 - 8.1-16.0 HD2 PRO 97 - H TYR 352 far 0 100 0 - 8.3-15.1 HD3 PRO 58 - H TYR 52 far 0 100 0 - 8.3-9.4 HA GLU 113 - H TYR 352 far 0 87 0 - 8.6-18.6 HA ARG 48 - H TYR 52 far 0 87 0 - 8.8-10.2 HD3 PRO 98 - H TYR 352 far 0 85 0 - 9.9-20.3 Violated in 2 structures by 0.06 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 4.58 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.96: HB2 HIS 51 + H TYR 52 OK 96 96 100 100 4.1-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.98: QB TYR 52 + H TYR 52 OK 98 100 100 98 2.1-2.3 3.4=89, 2.1/149=43, 1713/1727=26, ~41=24...(8) QB TYR 52 - H TYR 352 far 0 100 0 - 4.9-12.2 HB2 ASP 120 - H TYR 352 far 0 85 0 - 7.8-18.3 HB2 ASP 120 - H TYR 52 far 0 85 0 - 9.1-13.1 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 = 0.92: QB ALA 95 + H TYR 52 OK 92 100 93 100 2.6-3.5 1727=100, 1718/151=43, 1713/791=38, 1717/2.9=28...(13) QB ALA 95 - H TYR 352 far 0 100 0 - 4.9-11.1 QG ARG 48 - H TYR 52 far 0 99 0 - 8.2-11.0 QG ARG 66 - H TYR 352 far 0 85 0 - 8.7-19.8 QG ARG 48 - H TYR 352 far 0 99 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 96 - H TYR 52 poor 19 97 23 89 3.6-8.8 ~2060=49, 6.8/792=41, 6.2/789=39, ~1749=33 HG2 GLN 91 - H TYR 52 far 0 71 0 - 6.5-9.4 HG2 GLN 91 - H TYR 352 far 0 71 0 - 8.6-16.2 QB ARG 66 - H TYR 352 far 0 100 0 - 9.4-18.1 HG LEU 96 - H TYR 352 far 0 97 0 - 9.7-13.8 Violated in 19 structures by 0.89 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 2 out of 8 assignments used, quality = 0.63: HB3 GLU 60 + H TYR 352 OK 41 90 48 96 1.1-17.1 1.8/2253=72, 2044/4.6=62, 2049/4.6=60, 3.0/2481=8 HB3 PRO 97 + H TYR 52 OK 37 93 43 94 5.1-8.6 3.0/789=74, ~3382=38, 8.1/792=28, 8.3/793=25...(7) HB3 GLU 60 - H TYR 52 far 0 90 0 - 7.1-9.6 QB GLU 54 - H TYR 52 far 0 100 0 - 8.1-9.1 HB3 PRO 97 - H TYR 352 far 0 93 0 - 8.9-17.9 QB GLU 54 - H TYR 352 far 0 100 0 - 9.2-16.1 QB GLU 99 - H TYR 52 far 0 71 0 - 9.2-12.8 HG LEU 93 - H TYR 52 far 0 73 0 - 9.8-11.7 Violated in 2 structures by 0.19 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 - 3.9-14.2 HG3 PRO 58 + H TYR 52 far 0 76 0 - 8.1-10.3 HG3 GLU 113 + H TYR 352 far 0 99 0 - 9.5-19.8 Violated in 17 structures by 2.14 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 2.2-2.4 2029=71, 81/75=29, 3.0/781=26, 2041/782=20...(8) HA GLN 64 - H HIS 351 far 0 73 0 - 7.4-20.6 HA GLN 64 - H HIS 51 far 0 73 0 - 7.8-9.6 HA PRO 98 - H HIS 51 far 0 89 0 - 9.5-16.3 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.46 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 50 + H GLU 53 OK 89 100 90 99 4.2-5.6 2071/2073=87, 262/4.0=78, 2090/801=46, 76/7.4=23 QE PHE 50 - H GLU 353 far 0 100 0 - 8.7-15.5 Violated in 3 structures by 0.01 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 2.8-2.9 3.0=100 HA2 GLY 57 - H GLU 53 far 0 76 0 - 4.5-6.9 HA THR 56 - H GLU 53 far 0 78 0 - 4.6-6.1 HA THR 56 - H GLU 353 far 0 78 0 - 4.8-17.7 HA2 GLY 57 - H GLU 353 far 0 76 0 - 5.0-14.9 HA GLU 60 - H GLU 353 far 0 99 0 - 5.4-17.4 HA ALA 117 - H GLU 353 far 0 97 0 - 5.6-18.6 HA GLU 60 - H GLU 53 far 0 99 0 - 6.9-8.9 HA GLU 53 - H GLU 353 far 0 100 0 - 8.7-18.3 HA ALA 117 - H GLU 53 far 0 97 0 - 9.4-15.9 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 5 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.1 2073=100, 41/150=33, 2084/801=29, 2071/797=19...(8) HD2 PRO 58 - H GLU 53 far 0 96 0 - 5.2-8.1 HD2 PRO 58 - H GLU 353 far 0 96 0 - 6.5-13.1 HA TYR 52 - H GLU 353 far 0 100 0 - 8.9-17.1 HA GLU 114 - H GLU 353 far 0 90 0 - 9.0-21.6 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 3.4-3.9 4.0=100 QB TYR 52 - H GLU 353 far 0 99 0 - 5.8-13.2 HB2 ASP 120 - H GLU 53 far 0 96 0 - 6.9-14.0 HB2 ASP 120 - H GLU 353 far 0 96 0 - 7.4-17.7 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.7-2.1 2093=76, 2.5/803=69, 2.5/802=65, 2084/2073=53...(14) QG GLU 53 - H GLU 353 far 0 100 0 - 7.9-17.4 HB3 GLN 64 - H GLU 53 far 0 90 0 - 9.1-10.8 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 3.4-3.7 4.0=100 QB ARG 123 - H GLU 353 far 0 100 0 - 6.7-17.4 QB ARG 123 - H GLU 53 far 0 100 0 - 8.2-12.9 HB2 LEU 65 - H GLU 53 far 0 68 0 - 8.6-12.8 HB3 GLN 101 - H GLU 53 far 0 78 0 - 8.9-13.4 HB3 PRO 98 - H GLU 53 far 0 90 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.6-3.3 4.0=87, 1.8/802=70, 2.5/801=61, 6.1/2073=25...(10) HG2 ARG 123 - H GLU 353 far 0 81 0 - 8.6-18.9 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.8-12.9 HB3 GLU 53 - H GLU 353 far 0 97 0 - 9.2-20.3 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 2.1-2.5 1.8/1494=65, 1496=52, 4.3/597=30, 3957/806=22...(11) HB2 ASP 120 - H ASP 420 far 0 68 0 - 3.9-12.7 QB TYR 52 - H ASP 420 far 0 99 0 - 4.9-13.4 QB TYR 52 - H ASP 120 far 0 99 0 - 6.8-9.9 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 12 assignments used, quality = 0.71: HB VAL 119 + H ASP 120 OK 53 100 55 96 2.4-4.3 2.1/806=54, 2.1/807=49, 4.3=45, 3967/599=42...(8) HG2 PRO 58 + H ASP 120 OK 39 96 53 78 2.5-5.0 3890/624=30, 1486/1494=28, 1755/806=21, 169/628=17...(7) HB VAL 119 - H ASP 420 far 2 100 3 - 3.0-13.1 HG2 PRO 58 - H ASP 420 far 0 96 0 - 4.2-9.8 QG GLU 54 - H ASP 420 far 0 98 0 - 5.1-14.6 HG2 PRO 97 - H ASP 420 far 0 97 0 - 5.3-16.0 HG2 PRO 97 - H ASP 120 far 0 97 0 - 6.5-10.0 QB GLN 107 - H ASP 120 far 0 68 0 - 6.8-8.9 HG3 GLU 114 - H ASP 120 far 0 100 0 - 7.4-10.7 QG GLU 54 - H ASP 120 far 0 98 0 - 7.7-10.6 HG3 GLU 114 - H ASP 420 far 0 100 0 - 9.8-17.8 QB GLN 107 - H ASP 420 far 0 68 0 - 10.0-17.2 Violated in 16 structures by 0.27 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.4-3.0 3981=82, 2.1/807=64, 3979/599=54, 2.1/3968=53...(16) QG2 VAL 119 - H ASP 420 far 5 100 5 - 2.2-9.9 Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.1-4.0 3970=94, 2.1/806=76, 3969/599=70, 3958/3.6=63...(16) QG1 VAL 119 - H ASP 420 far 2 100 3 - 3.4-12.4 Violated in 1 structures by 0.00 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 2.5-3.4 4.0=79, 2.1/809=55, 2115/2.9=43, ~2117=22...(10) HB3 PRO 97 - H ALA 55 far 0 81 0 - 4.5-9.9 HB3 PRO 97 - H ALA 355 far 0 81 0 - 4.8-17.6 QB GLU 54 - H ALA 355 far 0 100 0 - 6.8-15.2 HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.3-9.3 HB3 PRO 98 - H ALA 355 far 0 71 0 - 8.1-23.9 HB3 GLU 60 - H ALA 355 far 0 98 0 - 9.0-16.6 Violated in 0 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 8 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 2.6-4.3 4.4=95, 2.1/808=86, 101/3.6=67, 1344/4.6=40...(13) QG GLU 54 - H ALA 355 far 0 92 0 - 5.3-16.1 HG2 PRO 97 - H ALA 55 far 0 100 0 - 6.3-8.8 HG2 PRO 97 - H ALA 355 far 0 100 0 - 7.2-17.8 HB VAL 119 - H ALA 55 far 0 98 0 - 8.5-13.5 QG GLU 125 - H ALA 55 far 0 71 0 - 9.3-19.1 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.5-10.4 HG2 PRO 58 - H ALA 355 far 0 87 0 - 9.9-14.3 Violated in 3 structures by 0.03 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 4.0-4.4 ~1709=57, ~1710=47, ~2077=46, 5.8/808=40...(12) HB3 ARG 124 - H ALA 55 far 0 90 0 - 6.9-17.2 HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.5-12.2 HB3 GLU 53 - H ALA 355 far 0 73 0 - 7.6-20.7 HG2 ARG 123 - H ALA 355 far 0 99 0 - 8.0-18.4 HB ILE 100 - H ALA 55 far 0 100 0 - 9.8-12.5 Violated in 1 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 55 - H ALA 355 far 0 100 0 - 6.6-17.2 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.76 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.83: QG2 THR 56 + H ALA 55 OK 83 83 100 100 3.9-4.6 4.0/153=66, ~8150=52, 6.6=37, ~2106=37...(16) QG2 THR 56 - H ALA 355 far 0 83 0 - 8.6-15.0 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 8 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.6-4.5 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 - 5.0-16.2 HD2 PRO 97 - H THR 56 far 4 87 5 - 5.4-8.4 HD3 PRO 98 - H THR 356 far 0 100 0 - 5.6-20.8 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.6-6.9 HD3 PRO 98 - H THR 56 far 0 100 0 - 8.0-13.2 HD3 PRO 58 - H THR 356 far 0 81 0 - 8.1-12.5 HA GLU 54 - H THR 356 far 0 100 0 - 8.2-15.4 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 1.8-2.1 2091=94, 2.5/815=64, 2077/1707=62, 2078/818=54...(11) QG GLU 53 - H THR 356 far 0 100 0 - 7.4-17.4 Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 2.4-4.4 2.5/814=71, 2096=67, 1.8/816=64, 1709/1707=51...(14) HB3 GLU 60 - H THR 56 far 4 87 5 - 4.9-6.8 QB ARG 123 - H THR 56 far 0 95 0 - 5.8-12.1 HB2 GLU 53 - H THR 356 far 0 95 0 - 7.5-19.5 QB ARG 123 - H THR 356 far 0 95 0 - 8.2-16.9 HB3 GLU 60 - H THR 356 far 0 87 0 - 8.7-15.8 HB3 PRO 98 - H THR 356 far 0 100 0 - 9.1-24.3 Violated in 1 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 4.2-4.8 1.8/815=90, 2.5/814=83, 2094=83, 2081/818=59...(13) HB3 GLU 53 - H THR 356 far 0 100 0 - 6.2-19.8 HB3 ARG 124 - H THR 56 far 0 97 0 - 8.4-18.2 HB ILE 100 - H THR 56 far 0 65 0 - 9.6-12.5 Violated in 1 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 2.5-3.0 1707=99, 2.9/153=49, 2106/3.0=42, 2077/814=38...(11) QB ALA 55 - H THR 356 far 0 99 0 - 8.1-17.0 HB3 LEU 118 - H THR 356 far 0 68 0 - 9.6-22.3 Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 2.2-2.9 4.0=84, 704/3.0=67, 2.1/2119=60, 2078/814=40...(16) QG2 THR 56 - H THR 356 far 0 99 0 - 8.4-14.4 HG3 GLN 91 - H THR 356 far 0 97 0 - 9.8-19.7 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): 3 out of 6 assignments used, quality = 0.98: HB THR 56 + H GLY 57 OK 93 97 98 98 3.3-4.1 2.1/827=60, 110/3.6=58, 4.4=56, 2119/4.6=32...(15) HA THR 56 + H GLY 57 OK 65 65 100 100 3.1-3.6 3.6=100 HA ALA 55 + H GLY 57 OK 24 100 28 87 3.7-5.3 2.1/826=41, 2117/821=28, 2124=28, 6.1/827=19...(9) HA THR 56 - H GLY 357 far 0 65 0 - 7.8-15.9 HA LEU 122 - H GLY 357 far 0 57 0 - 8.6-21.0 HA ALA 55 - H GLY 357 far 0 100 0 - 9.1-16.3 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 2.4-2.9 2.9=100 HA ALA 117 - H GLY 357 far 4 78 5 - 2.4-15.0 HA GLU 53 - H GLY 57 far 0 93 0 - 4.6-5.2 HA GLU 53 - H GLY 357 far 0 93 0 - 4.8-15.7 HA LEU 118 - H GLY 357 far 0 65 0 - 6.0-18.7 HA GLU 60 - H GLY 57 far 0 100 0 - 6.6-7.8 HA2 GLY 57 - H GLY 357 far 0 97 0 - 7.4-11.5 HA GLU 60 - H GLY 357 far 0 100 0 - 7.9-14.4 HA ALA 117 - H GLY 57 far 0 78 0 - 8.0-13.4 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 8 assignments used, quality = 0.97: HA GLU 54 + H GLY 57 OK 97 100 100 97 2.9-3.9 2185=49, 2183/400=34, 3.4/825=32, 2186/4.6=30...(14) HD2 PRO 97 - H GLY 57 poor 19 97 20 - 4.3-6.9 HD2 PRO 97 - H GLY 357 far 7 97 8 - 3.5-14.8 HD3 PRO 58 - H GLY 57 far 0 93 0 - 4.7-4.8 HD3 PRO 98 - H GLY 357 far 0 99 0 - 5.3-19.4 HD3 PRO 58 - H GLY 357 far 0 93 0 - 6.8-11.1 HA GLU 54 - H GLY 357 far 0 100 0 - 6.8-13.3 HD3 PRO 98 - H GLY 57 far 0 99 0 - 8.2-11.9 Violated in 2 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 5.38 A increased from 4.31 A): 3 out of 11 assignments used, quality = 0.99: QB GLU 54 + H GLY 57 OK 87 87 100 100 4.3-5.6 2.5/821=96, 2.1/825=76, 5.2/826=54, 2193/400=46...(13) HB3 GLU 60 + H GLY 57 OK 72 100 73 100 4.1-6.0 2233/827=80, 2109/3.6=68, 3.0/824=67, 2251/398=63...(6) HB2 GLU 53 + H GLY 57 OK 68 68 100 100 3.5-5.8 2.5/823=60, 815/4.6=58, 2582/827=47, 6.5/821=46...(11) QB ARG 123 - H GLY 57 far 3 68 5 - 4.7-10.9 QB GLU 54 - H GLY 357 far 2 87 3 - 6.0-13.1 QB ARG 123 - H GLY 357 far 0 68 0 - 7.0-15.4 HB2 GLU 53 - H GLY 357 far 0 68 0 - 7.2-17.2 HB3 GLU 60 - H GLY 357 far 0 100 0 - 7.7-14.1 HB3 PRO 98 - H GLY 357 far 0 97 0 - 7.9-22.9 HG LEU 93 - H GLY 357 far 0 100 0 - 9.3-21.1 HB2 GLU 113 - H GLY 357 far 0 89 0 - 9.6-19.5 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.98: QG GLU 53 + H GLY 57 OK 96 98 100 98 2.9-4.0 2078/827=51, 1710/826=44, 2091/4.6=41, 2085/821=36...(12) HB2 GLU 60 + H GLY 57 OK 54 87 68 92 4.2-5.1 2332/4.4=47, 2236/827=46, 3.0/824=38, 4.1/398=33...(6) QG GLU 53 - H GLY 357 far 0 98 0 - 6.9-15.4 HB2 LEU 118 - H GLY 357 far 0 76 0 - 8.1-19.8 QB GLU 114 - H GLY 357 far 0 57 0 - 8.7-18.3 HB2 GLU 60 - H GLY 357 far 0 87 0 - 8.7-13.3 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 5 assignments used, quality = 0.99: HG3 GLU 60 + H GLY 57 OK 99 99 100 100 4.3-5.6 2229/827=82, 2105/4.4=70, 2108/3.6=62, 2239/398=54...(6) HG2 GLN 101 - H GLY 357 far 0 95 0 - 6.3-18.7 QG GLU 99 - H GLY 357 far 0 76 0 - 6.9-16.0 QG GLU 99 - H GLY 57 far 0 76 0 - 7.3-9.1 HG2 GLN 101 - H GLY 57 far 0 95 0 - 8.6-11.5 Violated in 4 structures by 0.05 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 = 0.78: QG GLU 54 + H GLY 57 OK 78 78 100 100 4.9-5.7 3.4/821=88, 5.5/826=53, 2190/400=48, 6.2/2124=35...(13) QG GLU 54 - H GLY 357 far 8 78 10 - 3.9-14.5 HG2 PRO 97 - H GLY 357 far 5 100 5 - 5.9-16.8 HG2 PRO 97 - H GLY 57 far 2 100 3 - 5.8-8.0 HB VAL 119 - H GLY 57 far 2 90 3 - 5.6-10.9 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.7-7.0 HG2 PRO 58 - H GLY 357 far 0 71 0 - 6.9-11.9 HB VAL 119 - H GLY 357 far 0 90 0 - 8.2-16.1 HG3 GLU 114 - H GLY 357 far 0 90 0 - 9.8-20.7 QG GLU 125 - H GLY 57 far 0 87 0 - 9.8-18.1 QB GLN 107 - H GLY 357 far 0 95 0 - 9.9-20.4 Violated in 8 structures by 0.04 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 4.2-4.7 8151=87, 2106/3.6=67, 817/4.6=62, 8150/4.4=61...(13) HB3 LEU 118 - H GLY 357 far 0 68 0 - 8.0-20.4 QB ALA 55 - H GLY 357 far 0 99 0 - 8.5-15.2 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 4 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 1.6-3.3 4.1=90, 704/3.6=61, 2.1/2118=41, 1773/4.6=40...(20) QG2 THR 56 - H GLY 357 far 0 99 0 - 7.8-12.6 HG3 GLN 91 - H GLY 357 far 0 97 0 - 7.9-18.3 HB3 LEU 62 - H GLY 57 far 0 71 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.98 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 2.5-4.0 3.5=100 HG2 GLN 59 - HE22 GLN 359 far 0 85 0 - 4.6-7.3 HG3 GLN 64 - HE22 GLN 359 far 0 100 0 - 7.5-14.1 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 7.5-9.8 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 7.7-12.7 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 7.8-20.9 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 7.8-15.3 Violated in 2 structures by 0.01 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 4.02 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 2.7-4.1 3.5=100 HG2 GLN 59 - HE21 GLN 359 far 2 85 3 - 4.1-8.7 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 7.6-11.0 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 7.7-13.9 HG3 GLN 64 - HE21 GLN 359 far 0 100 0 - 8.1-13.8 QB GLU 90 - HE21 GLN 359 far 0 96 0 - 8.6-19.9 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 9.4-13.6 Violated in 1 structures by 0.00 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.4-2.7 3.0=100 HA2 GLY 57 - H GLU 60 far 2 76 3 - 3.6-4.9 HA ALA 117 - H GLU 60 far 0 97 0 - 4.2-11.3 HA THR 56 - H GLU 60 far 0 78 0 - 4.6-6.5 HA ALA 117 - H GLU 360 far 0 97 0 - 4.8-13.4 HA GLU 53 - H GLU 360 far 0 100 0 - 6.3-17.3 HA2 GLY 57 - H GLU 360 far 0 76 0 - 7.6-10.7 HA GLU 60 - H GLU 360 far 0 99 0 - 7.8-12.0 HA GLU 53 - H GLU 60 far 0 100 0 - 8.3-10.5 HA THR 56 - H GLU 360 far 0 78 0 - 9.9-13.2 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 = 0.89: HA2 GLY 57 + H GLN 59 OK 84 89 95 99 3.7-5.4 3.7/834=64, 2147/832=61, 1.8/170=56, 5.6/836=44...(8) HA ALA 117 + H GLN 59 OK 36 90 50 79 3.3-8.0 1624/840=42, 868/167=16, 5.4/8120=14, 2.1/1693=13...(9) HA ALA 117 - H GLN 359 far 5 90 5 - 4.9-10.5 HA GLU 60 - H GLN 59 far 2 100 3 - 5.0-5.8 HA2 GLY 57 - H GLN 359 far 0 89 0 - 6.2-9.3 HA GLU 60 - H GLN 359 far 0 100 0 - 6.5-10.6 HA THR 56 - H GLN 59 far 0 63 0 - 6.5-9.0 HA GLU 53 - H GLN 359 far 0 99 0 - 7.0-16.4 HA GLU 53 - H GLN 59 far 0 99 0 - 8.8-10.8 HA THR 56 - H GLN 359 far 0 63 0 - 10.0-12.5 Violated in 1 structures by 0.04 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.26 A increased from 3.78 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 58 + H GLN 59 OK 100 100 100 100 3.9-4.4 2.3/836=87, 1.8/834=81, 2.3/2166=69, 2181=61...(11) HA TYR 52 - H GLN 359 far 10 100 10 - 2.8-14.5 HD2 PRO 58 - H GLN 359 far 0 100 0 - 4.9-9.1 HA TYR 52 - H GLN 59 far 0 100 0 - 5.7-8.7 HA GLU 114 - H GLN 59 far 0 98 0 - 6.9-11.6 HA ALA 63 - H GLN 59 far 0 100 0 - 7.9-9.9 HA GLU 114 - H GLN 359 far 0 98 0 - 8.1-13.3 HA ALA 63 - H GLN 359 far 0 100 0 - 9.0-13.0 Violated in 1 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 5 100 5 - 2.6-7.8 HA GLN 91 - H GLN 359 far 0 97 0 - 6.0-19.0 QA GLY 121 - H GLN 59 far 0 89 0 - 7.1-10.8 HA ALA 115 - H GLN 59 far 0 76 0 - 7.1-9.5 HA PRO 112 - H GLN 59 far 0 83 0 - 7.2-9.8 HA LEU 89 - H GLN 359 far 0 73 0 - 7.3-15.6 HA PRO 112 - H GLN 359 far 0 83 0 - 7.7-13.5 HA LEU 89 - H GLN 59 far 0 73 0 - 8.0-11.3 HA ALA 115 - H GLN 359 far 0 76 0 - 8.9-13.2 HA GLN 105 - H GLN 59 far 0 93 0 - 9.4-15.2 QA GLY 121 - H GLN 359 far 0 89 0 - 9.6-13.2 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 12 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.7-3.9 2.3/836=83, 1.8/832=71, 2.3/2166=64, 2164=52...(16) HA3 GLY 94 - H GLN 359 poor 13 63 20 - 3.5-18.5 HD3 PRO 58 - H GLN 359 far 5 100 5 - 4.4-7.8 HA GLU 113 - H GLN 59 far 2 87 3 - 4.6-9.8 HD2 PRO 97 - H GLN 359 far 0 100 0 - 5.1-14.0 HD2 PRO 97 - H GLN 59 far 0 100 0 - 6.7-9.4 HA GLU 54 - H GLN 59 far 0 92 0 - 7.0-9.3 HA GLU 113 - H GLN 359 far 0 87 0 - 7.1-10.9 HA VAL 104 - H GLN 59 far 0 85 0 - 7.4-12.8 HA GLU 54 - H GLN 359 far 0 92 0 - 7.8-13.9 HD3 PRO 98 - H GLN 359 far 0 85 0 - 8.6-19.1 HA3 GLY 94 - H GLN 59 far 0 63 0 - 9.9-12.7 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 = 0.47: HG2 GLN 59 + H GLN 59 OK 47 87 55 98 2.7-4.5 2.5/837=70, 1.8/2219=34, 4.9=34, ~1316=30...(14) HG2 GLN 59 - H GLN 359 far 9 87 10 - 2.9-10.6 HG2 GLU 113 - H GLN 59 far 0 85 0 - 7.1-11.6 QB GLU 90 - H GLN 359 far 0 95 0 - 8.2-18.8 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.3-10.3 HG3 GLN 64 - H GLN 359 far 0 100 0 - 9.1-13.4 HG2 GLU 113 - H GLN 359 far 0 85 0 - 9.4-12.4 Violated in 6 structures by 0.13 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.57: HG2 PRO 58 + H GLN 59 OK 57 60 100 96 1.7-3.4 2.3/834=48, 1.8/2166=47, 2.3/832=44, 5.0=31...(11) HG2 PRO 58 - H GLN 359 far 3 60 5 - 3.4-7.7 HG3 GLU 113 - H GLN 59 far 0 99 0 - 6.2-11.7 HG3 GLU 113 - H GLN 359 far 0 99 0 - 9.0-12.6 Violated in 13 structures by 0.09 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 16 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, 8137/840=21, 2.5/2219=21...(21) QB GLN 59 - H GLN 359 far 5 95 5 - 2.5-7.8 HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.7-5.1 HB2 GLU 60 - H GLN 359 far 0 100 0 - 6.1-9.7 HG3 PRO 97 - H GLN 359 far 0 76 0 - 6.7-14.7 HB2 PRO 112 - H GLN 359 far 0 71 0 - 7.1-11.9 HB2 LEU 118 - H GLN 59 far 0 100 0 - 7.4-11.7 HG3 PRO 97 - H GLN 59 far 0 76 0 - 7.4-11.3 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.4-9.5 QB GLU 114 - H GLN 59 far 0 98 0 - 7.9-11.6 QG GLU 90 - H GLN 359 far 0 89 0 - 8.9-20.2 HG2 PRO 109 - H GLN 59 far 0 89 0 - 9.3-13.6 QB GLU 114 - H GLN 359 far 0 98 0 - 9.4-13.7 QB GLN 105 - H GLN 359 far 0 63 0 - 9.4-19.6 QB GLN 105 - H GLN 59 far 0 63 0 - 9.8-14.8 HG3 PRO 98 - H GLN 359 far 0 81 0 - 9.8-21.7 Violated in 1 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 6 assignments used, quality = 0.90: HB2 LEU 62 + H GLN 59 OK 90 100 90 100 4.6-6.1 2198/2.9=94, 3.0/839=80, 3.1/8308=75, 883/161=52...(17) HB2 LEU 62 - H GLN 359 far 5 100 5 - 5.6-8.9 HG3 ARG 123 - H GLN 59 far 0 100 0 - 7.1-11.1 HG LEU 89 - H GLN 359 far 0 78 0 - 8.3-18.6 HG3 PRO 109 - H GLN 59 far 0 100 0 - 8.5-12.6 HG LEU 89 - H GLN 59 far 0 78 0 - 9.6-14.3 Violated in 12 structures by 0.26 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.30: HG LEU 62 + H GLN 59 OK 30 99 30 100 4.8-7.7 2.1/8308=77, 3.0/838=57, ~2198=45, 884/161=42...(19) HG LEU 62 - H GLN 359 far 2 99 3 - 5.5-9.4 QB ALA 115 - H GLN 59 far 0 99 0 - 6.0-7.4 QB ALA 115 - H GLN 359 far 0 99 0 - 6.6-11.0 Violated in 19 structures by 1.05 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 116 + H GLN 59 OK 97 99 98 100 1.4-4.6 8137/837=80, 1621/836=61, 2138/3.9=54, 1619/8308=43...(32) QB ALA 116 + H GLN 359 OK 30 99 30 100 2.5-6.5 8135=99, 1618/8218=35, 1622/4.9=19, 2132/3.9=15...(22) Violated in 3 structures by 0.06 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 = 0.98: QG2 VAL 119 + H GLN 59 OK 97 99 98 100 3.4-5.1 2140/3.9=80, 2131/3.9=79, 1758/834=76, 2145/832=69...(15) QG2 VAL 119 + H GLN 359 OK 32 99 48 68 4.5-9.1 8.6/8135=26, 2140/2176=13, 2156/2164=12, 3977/133=11...(12) HG LEU 65 - H GLN 359 far 0 100 0 - 8.2-14.0 HG LEU 65 - H GLN 59 far 0 100 0 - 8.6-11.7 Violated in 11 structures by 0.15 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 3.4-4.8 2.1/839=84, 8308=81, 3.1/838=63, 2196/2.9=61...(29) QD1 LEU 62 + H GLN 359 OK 44 98 45 100 3.8-6.2 2.1/8218=94, 1619/8135=76, ~8214=68, 2208/4.9=48...(26) 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 9 assignments used, quality = 0.60: HD3 PRO 58 + HE21 GLN 59 OK 60 65 95 96 1.9-6.8 1.8/846=45, 866/1.7=37, 5.6/165=35, 3.0/848=25...(16) HD3 PRO 58 - HE21 GLN 359 far 7 65 10 - 4.8-8.9 HA3 GLY 94 - HE21 GLN 359 far 2 100 3 - 5.1-19.9 HA GLU 113 - HE21 GLN 59 far 2 97 3 - 4.8-8.9 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 6.4-11.6 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.5-9.9 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 6.8-19.0 HA GLU 113 - HE21 GLN 359 far 0 97 0 - 7.4-12.3 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 8.2-13.7 Violated in 3 structures by 0.11 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 5.14 A increased from 4.32 A): 4 out of 12 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 2.7-4.9 1316/3.5=83, 5.5=81, 2.9/165=70, 867/1.7=55...(15) HA ALA 116 + HE21 GLN 59 OK 53 81 68 96 2.8-6.4 2.1/850=57, ~856=52, 4.9/849=25, ~1656=23...(13) HA ALA 116 + HE21 GLN 359 OK 32 81 45 87 2.5-10.4 2.1/850=26, ~2206=24, ~1622=24, ~856=22...(14) HA GLN 59 + HE21 GLN 359 OK 20 97 28 76 4.3-7.6 867/1.7=19, 2196/852=16, 2.9/163=15, 4.9/848=15...(13) HA LEU 89 - HE21 GLN 359 far 0 97 0 - 6.1-17.0 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 6.3-15.0 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 6.7-10.4 HA GLN 105 - HE21 GLN 359 far 0 63 0 - 7.2-22.1 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 7.6-20.3 HA LEU 65 - HE21 GLN 359 far 0 63 0 - 9.3-18.1 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 9.4-13.0 QA GLY 106 - HE21 GLN 359 far 0 99 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.50 A increased from 5.01 A): 3 out of 10 assignments used, quality = 0.91: HA2 GLY 57 + HE21 GLN 59 OK 64 97 68 99 1.8-8.8 3.7/843=74, ~399=64, 3.7/846=48, 831/165=40...(9) HA ALA 117 + HE21 GLN 59 OK 59 78 78 96 2.0-6.3 ~855=73, 1624/850=44, 2.1/849=43, 868/1.7=42...(6) HA GLU 60 + HE21 GLN 59 OK 38 100 45 85 4.1-8.8 6.4/165=40, 8.5=27, 5.4/844=25, 134/3.9=24...(8) HA GLU 60 - HE21 GLN 359 far 5 100 5 - 5.3-10.3 HA2 GLY 57 - HE21 GLN 359 far 5 97 5 - 5.1-9.9 HA ALA 117 - HE21 GLN 359 far 4 78 5 - 5.1-10.6 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.5-10.9 HA GLU 53 - HE21 GLN 359 far 0 93 0 - 6.7-17.3 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 8.1-14.0 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 8.3-15.2 Violated in 3 structures by 0.03 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.50 A increased from 5.07 A): 2 out of 8 assignments used, quality = 0.96: HD2 PRO 58 + HE21 GLN 59 OK 95 100 95 100 3.4-7.6 1.8/843=95, 832/165=62, ~866=45, ~2162=35...(14) HD2 PRO 58 + HE21 GLN 359 OK 30 100 35 85 4.3-10.5 ~8254=37, 3.0/848=23, ~866=16, 832/163=14...(13) HA TYR 52 - HE21 GLN 359 far 15 100 15 - 3.8-15.4 HA GLU 114 - HE21 GLN 59 far 2 98 3 - 5.5-10.4 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 6.2-12.1 HA GLU 114 - HE21 GLN 359 far 0 98 0 - 7.5-14.8 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 7.8-11.6 HA ALA 63 - HE21 GLN 359 far 0 100 0 - 8.9-12.3 Violated in 4 structures by 0.03 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 lone 3 83 28 11 1.6-12.3 2060/3350=5, 2060/3350=3, 2061/2163=3 QB TYR 52 - HE21 GLN 59 far 0 83 0 - 7.0-9.1 Violated in 19 structures by 2.68 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.40 A increased from 3.91 A): 3 out of 14 assignments used, quality = 0.92: QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 1.8-4.3 3.9=100 HB3 PRO 58 + HE21 GLN 59 OK 61 99 63 98 2.1-5.3 3.0/843=58, 3.9/165=45, 2138/850=34, 3.0/846=34...(20) HB3 PRO 58 + HE21 GLN 359 OK 45 99 53 86 1.5-9.4 8254/1.7=46, 8257/1658=29, 2138/850=16, ~8260=12...(16) HG3 GLN 101 - HE21 GLN 359 poor 12 60 20 - 3.6-18.7 QB GLN 59 - HE21 GLN 359 far 2 63 3 - 4.9-7.3 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 5.6-16.0 HB2 GLN 101 - HE21 GLN 359 far 0 71 0 - 5.9-19.4 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 6.9-21.1 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 7.2-9.8 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 7.2-13.5 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 7.6-12.7 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 8.6-19.4 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 9.3-14.2 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 9.6-14.2 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 6 assignments used, quality = 0.51: HB2 LEU 96 + HE21 GLN 359 OK 33 98 40 84 2.1-16.8 1.8/851=54, 3363/1.7=15, 3.0/3361=13, ~3362=13...(12) QB ALA 117 + HE21 GLN 59 OK 27 95 43 67 3.0-6.3 ~868=32, 4.5/850=29, 2.1/845=18, 4.9/844=9 QB ALA 117 - HE21 GLN 359 far 5 95 5 - 3.4-9.9 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 5.1-9.2 QB ALA 63 - HE21 GLN 359 far 0 93 0 - 6.4-10.1 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 7.4-11.7 Violated in 18 structures by 1.18 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 4.40 A increased from 3.70 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 116 + HE21 GLN 59 OK 96 99 98 100 1.8-4.2 8137/3.9=68, 856/1.7=60, 1658=56, 1622/3.5=38...(18) QB ALA 116 + HE21 GLN 359 OK 44 99 48 93 2.3-7.9 8135/163=32, 1622/3.5=30, 2206/3.5=28, 856/1.7=26...(17) QG2 THR 56 - HE21 GLN 59 poor 12 63 33 58 3.3-9.8 7.4/843=20, 1776/6.6=16, 7.4/846=14, 5.7/845=11...(6) QG2 THR 56 - HE21 GLN 359 far 3 63 5 - 3.8-10.7 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 6.2-17.3 Violated in 0 structures by 0.00 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 85 2.1-15.9 1.8/849=50, 3362/1.7=18, 3.0/3361=16, ~3363=13...(11) QD1 ILE 100 - HE21 GLN 359 lone 6 78 43 17 3.4-11.6 6.9/3523=6, 3472/3350=5, 3487/1.7=4, 2725/848=2 QD2 LEU 118 - HE21 GLN 59 far 2 95 3 - 5.5-9.7 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 6.1-8.6 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 6.4-10.9 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 6.5-13.0 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 6.6-10.6 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 6.8-12.6 QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 7.2-14.3 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 8.1-10.4 Violated in 19 structures by 10.35 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.76: QD1 LEU 62 + HE21 GLN 59 OK 59 90 70 94 2.6-5.7 857/1.7=38, 1619/850=38, 8308/165=35, 2207/3.5=34...(13) QD1 LEU 62 + HE21 GLN 359 OK 40 90 50 90 3.3-7.0 2208/3.5=61, 857/1.7=21, 2207/3.5=18, 1619/850=17...(15) Violated in 7 structures by 0.13 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + HE21 GLN 359 far 15 99 15 - 4.1-9.5 QD2 LEU 62 + HE21 GLN 59 far 10 99 10 - 5.1-7.8 Violated in 18 structures by 1.11 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 3 out of 16 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.8-4.0 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 51 81 65 97 3.1-5.7 ~843=41, 2138/856=34, 3.9/167=32, 3.0/866=32...(17) HB3 PRO 58 + HE22 GLN 359 OK 37 81 53 87 1.7-10.5 8254=43, 848/1.7=18, 8257/1656=17, 1.8/8260=16...(19) QB GLN 59 - HE22 GLN 359 poor 19 93 28 73 3.9-7.5 5.4/8254=19, 8137/856=15, 2.5/867=15, 3.2/167=13...(17) HB2 GLU 60 - HE22 GLN 59 poor 15 57 43 63 3.3-8.5 5.7/867=24, 3.0/868=18, 2250/6.6=17, 7.0/167=15...(6) HB2 GLU 60 - HE22 GLN 359 far 3 57 5 - 3.3-10.0 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 5.5-14.8 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 6.1-16.4 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.5-10.4 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 7.0-17.5 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 7.7-22.2 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 7.8-20.9 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 7.8-13.0 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 7.8-16.2 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 8.0-11.5 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.21: QB ALA 117 + HE22 GLN 59 OK 21 63 43 77 3.6-6.3 2.1/868=47, 4.5/856=38, ~845=16, 5.8/965=5...(7) QB ALA 117 - HE22 GLN 359 far 2 63 3 - 3.3-11.1 HB3 LEU 118 - HE22 GLN 359 far 0 63 0 - 6.5-18.4 HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 7.2-12.3 Violated in 20 structures by 1.19 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 4.05 A increased from 3.81 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 59 OK 98 99 100 99 2.2-4.6 8137/3.9=59, 850/1.7=42, 4.5/855=37, 1622/3.5=33...(23) QB ALA 116 + HE22 GLN 359 OK 42 99 48 89 1.6-9.2 1622/3.5=26, 2138/8254=25, 2206/3.5=24, 8135/6.9=20...(19) QG2 THR 56 - HE22 GLN 59 poor 14 63 23 - 3.4-9.3 QG2 THR 56 - HE22 GLN 359 far 2 63 3 - 4.5-10.8 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 6.2-18.1 Violated in 0 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 5.50 A increased from 4.78 A): 2 out of 2 assignments used, quality = 0.95: QD1 LEU 62 + HE22 GLN 59 OK 91 100 93 98 1.8-6.0 1619/856=51, 852/1.7=48, 8308/6.9=43, 2196/5.5=42...(18) QD1 LEU 62 + HE22 GLN 359 OK 50 100 53 95 1.9-8.1 2208/3.5=57, 852/1.7=33, 1619/856=22, 2196/5.7=17...(19) Violated in 1 structures by 0.02 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 3.4-3.6 3.6=100 HA PHE 92 - H GLU 360 lone 1 68 30 6 3.6-14.8 877/175=4 HA GLN 59 - H GLU 360 far 0 97 0 - 4.5-8.8 HA PRO 112 - H GLU 360 far 0 95 0 - 5.7-14.9 HA GLN 91 - H GLU 360 far 0 100 0 - 6.7-19.7 HA PHE 92 - H GLU 60 far 0 68 0 - 6.8-9.3 QA GLY 121 - H GLU 60 far 0 97 0 - 8.0-13.6 QA GLY 121 - H GLU 360 far 0 97 0 - 8.6-15.7 HA PRO 112 - H GLU 60 far 0 95 0 - 8.7-12.1 HB3 SER 111 - H GLU 360 far 0 65 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 11 assignments used, quality = 0.86: HD3 PRO 58 + H GLU 60 OK 86 99 93 94 4.2-4.7 834/4.7=59, 4.8/398=43, 7.1/2212=34, 7.4/865=28...(8) HA GLU 113 - H GLU 60 poor 14 71 20 - 4.8-12.2 HD2 PRO 97 - H GLU 360 far 5 100 5 - 5.0-15.5 HA GLU 113 - H GLU 360 far 4 71 5 - 3.9-12.5 HD3 PRO 58 - H GLU 360 far 0 99 0 - 7.4-10.2 HA GLU 54 - H GLU 60 far 0 99 0 - 7.5-9.7 HD2 PRO 97 - H GLU 60 far 0 100 0 - 7.9-9.7 HA GLU 54 - H GLU 360 far 0 99 0 - 7.9-15.2 HA ARG 48 - H GLU 360 far 0 97 0 - 8.5-20.5 HD3 PRO 112 - H GLU 360 far 0 89 0 - 8.7-17.1 HD3 PRO 98 - H GLU 360 far 0 96 0 - 9.6-20.6 Violated in 11 structures by 0.24 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 4.40 A increased from 3.52 A): 3 out of 8 assignments used, quality = 0.93: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 2.3-4.4 3.0/862=81, 3.0/2250=73, 1.8/2239=73, 2245=68...(16) HG3 GLU 60 + H GLU 60 OK 63 63 100 100 3.7-4.6 3.0/862=81, 1.8/2245=74, 3.0/2250=73, 5.1=63...(18) HB2 PRO 58 + H GLU 60 OK 32 97 38 90 4.7-6.4 3.0/859=53, 5.4/2212=42, 6.8=28, 7.1/398=19...(7) HB2 PRO 58 - H GLU 360 far 0 97 0 - 5.3-11.1 HG3 GLU 60 - H GLU 360 far 0 63 0 - 6.6-11.3 HG2 GLN 101 - H GLU 360 far 0 99 0 - 7.1-18.4 HG2 GLU 60 - H GLU 360 far 0 73 0 - 7.2-11.6 HG2 GLU 114 - H GLU 360 far 0 99 0 - 9.1-17.9 Violated in 0 structures by 0.00 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 96 98 100 98 2.1-2.5 2250=67, 1.8/862=56, 4.1/172=29, 134/3.0=24...(14) QB GLN 59 + H GLU 60 OK 91 99 100 92 1.6-3.2 2212=58, 2.5/2220=24, 837/4.7=23, 2.5/2224=22...(14) QB GLN 59 - H GLU 360 far 0 99 0 - 4.4-8.4 HB2 PRO 112 - H GLU 360 far 0 85 0 - 5.3-13.2 HB2 GLU 60 - H GLU 360 far 0 98 0 - 6.1-11.6 QB GLU 114 - H GLU 360 far 0 100 0 - 7.2-15.7 HG3 PRO 97 - H GLU 360 far 0 89 0 - 7.4-16.4 HB2 PRO 112 - H GLU 60 far 0 85 0 - 8.0-11.1 HB3 GLN 64 - H GLU 60 far 0 73 0 - 8.5-9.8 QB GLU 114 - H GLU 60 far 0 100 0 - 9.0-14.3 HG3 PRO 97 - H GLU 60 far 0 89 0 - 9.0-11.4 HB2 LEU 118 - H GLU 360 far 0 100 0 - 9.1-17.2 QB GLU 67 - H GLU 60 far 0 100 0 - 9.8-11.9 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 14 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.4-3.3 2251=85, 1.8/2250=65, 4.1/172=38, 3.0/2245=33...(17) HB2 GLU 113 - H GLU 60 far 0 76 0 - 6.8-15.1 HB2 GLU 113 - H GLU 360 far 0 76 0 - 6.8-15.3 HB2 GLU 53 - H GLU 60 far 0 83 0 - 7.3-11.3 QB ARG 123 - H GLU 60 far 0 83 0 - 7.5-13.1 HG LEU 93 - H GLU 60 far 0 100 0 - 7.5-14.9 HB3 GLU 60 - H GLU 360 far 0 97 0 - 7.8-12.2 HG LEU 93 - H GLU 360 far 0 100 0 - 7.8-18.8 HB2 GLU 53 - H GLU 360 far 0 83 0 - 8.1-18.2 HB VAL 104 - H GLU 360 far 0 63 0 - 8.5-17.8 HB2 PRO 109 - H GLU 360 far 0 100 0 - 8.5-18.5 HB VAL 104 - H GLU 60 far 0 63 0 - 8.6-13.4 QB GLU 54 - H GLU 360 far 0 73 0 - 8.7-15.3 QB GLU 54 - H GLU 60 far 0 73 0 - 8.9-10.7 Violated in 3 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 5.27 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 63 + H GLU 60 OK 99 99 100 100 3.5-5.6 2225/3.0=97, ~389=50, 5.9/171=46, 6.5/1671=34...(6) HB2 LEU 96 - H GLU 360 poor 9 96 25 37 3.9-17.0 849/6.6=14, 3365/4.6=11, 3363/6.6=7, 3337/6.6=7 QB ALA 63 - H GLU 360 far 0 99 0 - 7.4-11.1 HB2 LEU 96 - H GLU 60 far 0 96 0 - 7.5-11.3 HG12 ILE 100 - H GLU 360 far 0 81 0 - 7.9-16.3 HG12 ILE 100 - H GLU 60 far 0 81 0 - 8.2-11.6 Violated in 3 structures by 0.03 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + H GLU 360 far 3 63 5 - 5.1-12.6 QB ALA 55 + H GLU 60 far 0 100 0 - 7.8-9.1 QB ALA 115 + H GLU 60 far 0 63 0 - 8.1-9.7 QB ALA 55 + H GLU 360 far 0 100 0 - 9.6-13.8 Violated in 20 structures by 2.68 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 3.2-4.3 1776=99, 2233/862=66, 2236/2250=61, 894/172=54...(10) HG3 GLN 91 - H GLU 360 far 2 100 3 - 3.9-16.6 QG2 THR 56 - H GLU 360 far 0 100 0 - 6.0-10.4 HG3 GLN 91 - H GLU 60 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 5.25 A increased from 4.67 A): 2 out of 14 assignments used, quality = 0.89: HD3 PRO 58 + HE22 GLN 59 OK 85 95 90 100 1.7-7.0 843/1.7=79, 4.8/399=55, ~846=46, 834/167=37...(19) HD3 PRO 58 + HE22 GLN 359 OK 30 95 38 84 4.7-9.4 3.0/8254=42, ~848=16, 3.0/8260=16, ~846=14...(15) HA GLU 113 - HE22 GLN 59 poor 16 100 23 71 5.3-7.6 3842/856=53, 3837/857=28, 492/3.5=5, 3824/965=5 HA LEU 62 - HE22 GLN 359 far 8 81 10 - 4.9-12.5 HD2 PRO 97 - HE22 GLN 359 far 5 90 5 - 4.4-15.7 HA3 GLY 94 - HE22 GLN 359 far 2 93 3 - 5.6-20.7 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.0-9.8 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 6.0-12.7 HA GLU 113 - HE22 GLN 359 far 0 100 0 - 6.1-13.7 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 6.7-20.3 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 7.9-11.8 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 8.0-14.0 HA GLU 54 - HE22 GLN 359 far 0 60 0 - 8.2-14.9 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 8.4-18.7 Violated in 3 structures by 0.06 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.88 A increased from 4.59 A): 2 out of 12 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-4.9 1316/3.5=80, 5.5=69, 2.9/167=47, ~165=47...(16) HA GLN 59 + HE22 GLN 359 OK 34 100 43 79 3.0-8.6 4.9/8254=26, 2.9/167=17, 2196/857=12, 2197/856=11...(18) HA PRO 112 - HE22 GLN 359 far 2 83 3 - 5.0-16.2 HA LEU 89 - HE22 GLN 359 far 2 73 3 - 4.5-18.3 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 6.0-16.5 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.2-10.2 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 7.4-21.2 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 7.7-10.6 HA GLN 105 - HE22 GLN 359 far 0 93 0 - 7.9-23.3 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 8.0-10.2 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 8.3-14.8 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.6-12.9 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 = 0.67: HA ALA 117 + HE22 GLN 59 OK 54 100 58 95 2.1-6.8 2.1/855=80, 1624/856=42, ~849=28, 845/1.7=15...(9) HA GLU 60 + HE22 GLN 59 OK 27 90 40 75 4.2-8.4 5.4/867=31, 6.4/167=22, 8.5=18, 134/3.9=17...(9) HA THR 56 - HE22 GLN 59 far 7 93 8 - 4.3-12.6 HA GLU 60 - HE22 GLN 359 far 5 90 5 - 4.2-10.3 HA ALA 117 - HE22 GLN 359 far 2 100 3 - 5.2-12.2 HA THR 56 - HE22 GLN 359 far 0 93 0 - 7.9-12.4 HA GLU 53 - HE22 GLN 359 far 0 99 0 - 8.3-17.5 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 8.5-14.6 Violated in 17 structures by 1.17 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.50 A increased from 5.09 A): 3 out of 6 assignments used, quality = 0.96: QD PHE 50 + H ALA 61 OK 81 96 85 100 4.6-6.4 277/2.9=92, ~266=74, ~1667=72, ~71=69...(9) QE PHE 92 + H ALA 61 OK 75 95 80 100 2.2-6.3 158/2.9=81, 110/872=62, ~171=57, 166/6.7=42...(14) QE PHE 92 + H ALA 361 OK 23 95 28 87 4.1-8.7 ~8145=73, 2302/7.3=16, 133/162=11, 111/6.9=10...(10) QD PHE 50 - H ALA 361 poor 14 96 48 32 3.0-12.5 276/4.4=18, 278/1725=6, 80/4.6=5, 75/178=4 HD2 HIS 51 - H ALA 361 far 2 100 3 - 5.9-17.4 HD2 HIS 51 - H ALA 61 far 0 100 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 5.47 A increased from 4.86 A): 2 out of 3 assignments used, quality = 0.67: QD TYR 52 + H ALA 61 OK 59 60 100 99 3.7-5.5 1665/2.9=89, ~1602=52, 42/872=46, 248/894=40...(7) HE22 GLN 64 + H ALA 61 OK 20 71 30 96 3.9-6.9 ~185=60, 1770/894=51, 2237/5.0=46, 925/4.1=44...(6) QD TYR 52 - H ALA 361 lone 3 60 43 12 4.5-10.4 ~1602=5, 246/1725=2, 246/1725=2, 8.3/869=2 Violated in 0 structures by 0.00 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 5 100 5 - 5.2-6.3 QE TYR 52 + H ALA 361 far 0 100 0 - 6.4-10.6 Violated in 20 structures by 1.22 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 3.4-4.1 1605/2.9=76, 3.5/162=50, 875/173=42, 6.9/174=25...(8) HA PRO 58 - H ALA 361 far 0 95 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.8-2.9 2.9=100 HB THR 56 - H ALA 61 far 0 85 0 - 5.8-7.3 HA ALA 61 - H ALA 361 far 0 99 0 - 7.0-10.4 HB2 SER 111 - H ALA 361 far 0 100 0 - 9.0-17.2 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + H LEU 62 far 0 99 0 - 8.3-9.9 HA THR 56 + H LEU 62 far 0 60 0 - 8.3-10.3 HB2 SER 111 + H LEU 62 far 0 65 0 - 8.7-12.3 HB2 SER 111 + H LEU 362 far 0 65 0 - 9.5-15.5 Violated in 20 structures by 3.96 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 = 0.95: HA PRO 58 + H LEU 62 OK 95 95 100 100 4.0-5.7 1605/882=92, 872/173=84, 5.3/877=55, 3.5/161=50...(11) HA PRO 58 - H LEU 362 far 0 95 0 - 6.8-9.9 Violated in 4 structures by 0.02 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 10 assignments used, quality = 0.00: HA ALA 63 + H LEU 62 far 2 100 3 - 4.8-5.5 HA TYR 52 + H LEU 62 far 0 100 0 - 6.1-8.5 HA ALA 63 + H LEU 362 far 0 100 0 - 6.3-11.6 HA TYR 52 + H LEU 362 far 0 100 0 - 6.8-14.5 HA GLN 64 + H LEU 62 far 0 89 0 - 6.9-7.7 HD2 PRO 58 + H LEU 62 far 0 96 0 - 7.1-8.6 HA GLU 114 + H LEU 62 far 0 90 0 - 8.1-12.4 HA GLU 85 + H LEU 62 far 0 57 0 - 9.2-12.5 HA GLU 114 + H LEU 362 far 0 90 0 - 9.7-15.2 HD2 PRO 58 + H LEU 362 far 0 96 0 - 9.9-11.3 Violated in 20 structures by 0.62 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 99 2.9-3.4 2215=58, 2198/883=48, 3.6/175=35, 2.5/2214=26...(21) HA PHE 92 - H LEU 362 poor 11 68 35 46 0.9-11.9 3.7/186=9, ~428=9, 3230/887=6, 3.0/419=5...(14) HA GLN 91 - H LEU 362 poor 9 100 23 41 2.0-16.6 3220/3.0=12, 1863=6, 3.6/419=5, 3219/887=4...(13) HA PHE 92 - H LEU 62 far 9 68 13 - 3.9-6.0 HA GLN 59 - H LEU 362 far 5 97 5 - 3.6-8.9 HA PRO 112 - H LEU 62 far 0 95 0 - 6.0-8.3 HA PRO 112 - H LEU 362 far 0 95 0 - 7.1-11.2 HA GLN 91 - H LEU 62 far 0 100 0 - 8.3-10.8 Violated in 2 structures by 0.02 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 14 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.7-2.9 3.0=100 HA GLU 113 - H LEU 62 far 12 100 13 - 3.8-9.6 HA3 GLY 94 - H LEU 362 far 7 99 8 - 3.2-17.5 HA GLU 113 - H LEU 362 far 0 100 0 - 5.4-11.6 HA LEU 62 - H LEU 362 far 0 93 0 - 6.1-8.4 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.8-8.1 HA ARG 66 - H LEU 62 far 0 100 0 - 7.3-9.6 HD3 PRO 112 - H LEU 62 far 0 97 0 - 8.3-10.1 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.6-10.9 HD3 PRO 58 - H LEU 362 far 0 83 0 - 8.6-10.9 HD3 PRO 112 - H LEU 362 far 0 97 0 - 8.7-13.0 HA ARG 66 - H LEU 362 far 0 100 0 - 9.2-12.4 HD2 PRO 97 - H LEU 362 far 0 76 0 - 9.2-15.2 HA3 GLY 94 - H LEU 62 far 0 99 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 64 + H LEU 62 OK 99 100 100 99 4.5-5.6 2329/3.6=78, 895/176=78, 2326/5.9=55, 907/7.1=42...(9) HB3 ASP 120 - H LEU 62 far 0 100 0 - 7.5-12.4 HG2 GLN 64 - H LEU 362 far 0 100 0 - 8.6-12.4 HB3 ASP 120 - H LEU 362 far 0 100 0 - 10.0-15.2 Violated in 5 structures by 0.02 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.43: HG3 GLN 59 + H LEU 62 OK 43 99 45 97 4.5-6.2 3.7/877=55, 2220/175=44, 2.5/2214=42, 896/176=27...(12) HG2 GLU 113 - H LEU 62 poor 20 99 23 89 4.7-10.5 3840/884=42, 896/176=32, 3841/5.9=31, 3833/4.4=30...(8) HG3 GLN 64 - H LEU 62 poor 14 71 20 - 4.6-6.6 HG3 GLN 59 - H LEU 362 poor 7 99 23 33 2.2-11.1 2207/4.8=11, 2.5/2214=8, 2205/1661=6, 8211/4.8=4...(7) QB GLU 90 - H LEU 362 far 2 93 3 - 4.4-16.1 HG2 GLU 113 - H LEU 362 far 0 99 0 - 6.8-12.7 QB GLU 90 - H LEU 62 far 0 93 0 - 8.3-11.7 HG3 GLN 64 - H LEU 362 far 0 71 0 - 9.1-12.4 Violated in 20 structures by 1.70 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.78 A increased from 4.02 A): 3 out of 13 assignments used, quality = 1.00: QB GLN 59 + H LEU 62 OK 99 99 100 100 4.2-4.8 2.5/877=75, 2214=63, 2212/175=60, 2.5/880=47...(15) HB2 GLU 60 + H LEU 62 OK 56 98 58 100 4.8-5.9 4.1/173=73, 2250/175=63, 1607/882=61, 5.7/877=38...(14) HB2 PRO 112 + H LEU 62 OK 27 85 35 92 4.6-7.1 8210/4.4=65, 3792/4.4=37, 3794/886=29, 3793/887=14...(11) QB GLN 59 - H LEU 362 poor 17 99 53 32 3.6-9.9 2214=12, 2.5/880=8, 2275/4.8=6, 2213/173=5...(7) HB2 PRO 112 - H LEU 362 far 4 85 5 - 5.0-10.0 QG GLU 90 - H LEU 362 far 0 76 0 - 5.6-17.6 HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.1-8.2 QB GLU 67 - H LEU 62 far 0 100 0 - 8.0-9.6 HB2 GLU 60 - H LEU 362 far 0 98 0 - 8.3-10.9 QB GLU 114 - H LEU 62 far 0 100 0 - 8.7-12.0 QB GLU 85 - H LEU 62 far 0 99 0 - 9.5-13.1 QG GLU 90 - H LEU 62 far 0 76 0 - 9.6-13.3 QB GLU 114 - H LEU 362 far 0 100 0 - 10.0-14.2 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 8 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 100 2.0-2.8 1670=86, 2.9/173=47, 1603/3.0=29, 1595/4.4=21...(26) QB ALA 61 - H LEU 362 far 5 100 5 - 3.3-8.3 HB3 PRO 112 - H LEU 62 far 0 97 0 - 4.4-7.2 HB3 GLU 113 - H LEU 62 far 0 81 0 - 5.2-12.2 HG LEU 96 - H LEU 62 far 0 76 0 - 5.5-10.0 HB3 PRO 112 - H LEU 362 far 0 97 0 - 6.5-10.6 HG LEU 96 - H LEU 362 far 0 76 0 - 6.6-12.9 HB3 GLU 113 - H LEU 362 far 0 81 0 - 6.6-13.3 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 7 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, 899/176=40...(15) HB2 LEU 62 - H LEU 362 far 5 99 5 - 3.3-9.6 QB ARG 48 - H LEU 362 far 0 76 0 - 7.9-17.5 HG LEU 89 - H LEU 62 far 0 63 0 - 8.0-11.8 HG LEU 89 - H LEU 362 far 0 63 0 - 8.7-15.9 QB LEU 84 - H LEU 62 far 0 100 0 - 9.1-11.7 QB ARG 48 - H LEU 62 far 0 76 0 - 9.6-12.9 Violated in 1 structures by 0.01 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.56: HG LEU 62 + H LEU 62 OK 56 100 58 98 2.1-4.5 3.0/883=49, 3.0/885=41, 2.1/889=40, 2.1/888=31...(17) HG LEU 62 - H LEU 362 far 0 100 0 - 4.4-9.0 HB3 LEU 93 - H LEU 362 far 0 76 0 - 4.5-17.1 QB ALA 115 - H LEU 62 far 0 95 0 - 6.0-7.7 HB3 LEU 93 - H LEU 62 far 0 76 0 - 6.2-11.7 QB ALA 115 - H LEU 362 far 0 95 0 - 7.7-10.0 Violated in 8 structures by 0.43 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 2.1-3.6 1.8/883=86, 4.0=77, 3.0/884=66, 901/176=44...(15) HB3 LEU 62 - H LEU 362 far 5 90 5 - 4.0-9.3 HB3 LEU 65 - H LEU 62 far 0 85 0 - 5.3-7.4 HB3 LEU 65 - H LEU 362 far 0 85 0 - 6.0-12.6 HB3 LEU 89 - H LEU 62 far 0 100 0 - 7.2-11.4 HB3 LEU 89 - H LEU 362 far 0 100 0 - 8.9-15.0 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 9 assignments used, quality = 0.93: QG1 VAL 88 + H LEU 62 OK 93 98 95 100 3.9-5.5 2262/4.4=84, 2288/884=61, 2270/4.4=43, 8197/4.0=41...(13) QG1 VAL 88 - H LEU 362 poor 14 98 23 63 4.7-8.8 2270/4.8=18, 2262/888=18, 2760/186=16, 8197/3.8=15...(7) QD1 LEU 93 - H LEU 62 far 6 85 8 - 5.9-10.8 QD1 LEU 93 - H LEU 362 far 2 85 3 - 5.9-14.9 HB3 LEU 96 - H LEU 362 far 0 100 0 - 6.1-15.0 HB3 LEU 96 - H LEU 62 far 0 100 0 - 7.4-10.6 QD2 LEU 118 - H LEU 62 far 0 100 0 - 9.0-11.7 QD1 LEU 118 - H LEU 62 far 0 90 0 - 9.3-11.4 QD2 LEU 86 - H LEU 362 far 0 68 0 - 9.5-15.1 Violated in 4 structures by 0.15 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 2.6-4.8 1598/882=71, 2368/3.0=58, 2261/4.4=45, 2280/884=36...(28) QD1 LEU 65 + H LEU 362 OK 36 96 48 78 3.1-9.6 8289/106=21, 2368/3.0=15, 2261/4.8=15, 2395/186=15...(16) QD2 LEU 89 - H LEU 62 far 2 63 3 - 4.7-8.8 QD2 LEU 89 - H LEU 362 far 0 63 0 - 6.4-11.8 QD1 LEU 87 - H LEU 362 far 0 68 0 - 8.5-11.2 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.8-12.0 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 1.4-4.1 2.1/884=92, 4.4=88, 779/3.0=80, 3.1/883=77...(33) QD2 LEU 62 + H LEU 362 OK 26 100 28 96 4.2-5.9 8214/2215=47, 8218/161=25, 780/3.8=19, 8215/106=18...(26) Violated in 1 structures by 0.01 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.4-3.7 2.1/884=84, 4.4=68, 3.1/883=67, 3.1/885=58...(24) QD1 LEU 62 - H LEU 362 poor 18 98 23 81 2.0-7.1 770/3.8=18, 151/3.8=16, 146/3.0=14, 2260/4.8=14...(18) Violated in 7 structures by 0.05 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.87: HG2 GLU 60 + H ALA 61 OK 71 73 98 99 2.4-4.5 5.0=54, 3.0/891=48, 2227/3.6=46, 5.1/172=40...(11) HG3 GLU 60 + H ALA 61 OK 56 63 93 96 2.6-4.9 5.0=54, 3.0/891=48, 1765/894=44, 5.1/172=40...(8) HB2 PRO 58 - H ALA 61 far 0 97 0 - 4.8-5.9 HB2 PRO 58 - H ALA 361 far 0 97 0 - 7.4-9.8 HG2 GLN 101 - H ALA 361 far 0 99 0 - 8.0-16.6 HG2 GLN 101 - H ALA 61 far 0 99 0 - 8.6-11.7 HG2 GLU 60 - H ALA 361 far 0 73 0 - 8.8-12.3 HG3 GLU 60 - H ALA 361 far 0 63 0 - 9.1-12.8 Violated in 1 structures by 0.02 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.65 A increased from 3.44 A): 2 out of 12 assignments used, quality = 0.99: HB2 GLU 60 + H ALA 61 OK 99 100 100 99 2.6-3.7 4.1=71, 2250/172=53, 1607/2.9=51, 2465/894=37...(11) QB GLN 59 + H ALA 61 OK 33 95 38 93 3.7-4.9 2212/172=52, 837/162=39, 5.4/872=24, 2214/173=23...(12) QB GLN 59 - H ALA 361 lone 5 95 43 12 2.5-10.4 2214/177=4, 2213=3, ~1604=3, ~1672=2 HB2 PRO 112 - H ALA 361 far 0 71 0 - 5.8-12.3 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.8-8.1 HB2 GLU 60 - H ALA 361 far 0 100 0 - 6.9-10.8 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.1-9.8 QG GLU 90 - H ALA 361 far 0 89 0 - 7.7-18.6 QB GLU 114 - H ALA 361 far 0 98 0 - 8.7-15.6 QB GLU 67 - H ALA 61 far 0 100 0 - 9.0-10.6 HG3 PRO 97 - H ALA 61 far 0 76 0 - 9.2-10.7 HG3 PRO 97 - H ALA 361 far 0 76 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.1-2.2 2.9=100 QB ALA 61 - H ALA 361 far 0 100 0 - 4.2-8.0 HB3 GLU 113 - H ALA 361 far 0 81 0 - 5.6-14.8 HG LEU 96 - H ALA 361 far 0 76 0 - 5.9-12.8 HG LEU 96 - H ALA 61 far 0 76 0 - 6.0-9.3 HB3 GLU 113 - H ALA 61 far 0 81 0 - 6.5-14.2 HB3 PRO 112 - H ALA 61 far 0 97 0 - 6.9-9.7 HB3 PRO 112 - H ALA 361 far 0 97 0 - 7.5-12.2 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 115 + H ALA 61 far 0 63 0 - 7.1-8.7 QB ALA 115 + H ALA 361 far 0 63 0 - 7.2-11.1 QB ALA 55 + H ALA 61 far 0 100 0 - 8.2-9.6 Violated in 20 structures by 3.20 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 = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 100 2.8-4.3 1600/2.9=78, 2233/4.1=55, 2465/4.1=55, 1776/172=53...(11) HG3 GLN 91 - H ALA 361 far 7 89 8 - 1.8-13.9 HB3 LEU 62 - H ALA 61 far 7 87 8 - 4.2-6.4 HB3 LEU 62 - H ALA 361 far 0 87 0 - 5.1-10.9 HG3 GLN 91 - H ALA 61 far 0 89 0 - 7.2-10.4 QG2 THR 56 - H ALA 361 far 0 95 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 3.0-4.1 907/180=86, 2326/900=83, 879/176=55, 2340/202=51...(8) HG2 GLN 64 - H ALA 363 far 0 100 0 - 7.6-13.2 HB3 ASP 120 - H ALA 63 far 0 100 0 - 7.9-14.5 HA ARG 44 - H ALA 363 far 0 97 0 - 9.1-20.7 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 = 0.57: HG2 GLU 113 + H ALA 63 OK 37 92 48 85 3.1-12.1 3841/2.9=53, 3833/5.1=25, 3832/5.1=24, 3840/6.0=23...(6) HG3 GLN 59 + H ALA 63 OK 31 100 40 77 3.5-7.4 880/176=37, 1316/2216=28, 6.8/389=27, 2207/5.1=21 HG3 GLN 59 - H ALA 363 far 5 100 5 - 4.7-11.8 HG2 GLU 113 - H ALA 363 far 5 92 5 - 4.5-12.9 QB GLU 90 - H ALA 363 far 0 81 0 - 6.0-17.8 QB GLU 90 - H ALA 63 far 0 81 0 - 9.6-12.0 Violated in 19 structures by 2.97 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 15 99 15 - 4.2-5.7 HB2 PRO 112 + H ALA 363 far 4 85 5 - 3.6-11.0 HB2 PRO 112 + H ALA 63 far 0 85 0 - 4.8-9.2 HB2 GLU 60 + H ALA 63 far 0 98 0 - 5.3-6.2 HB3 GLN 64 + H ALA 63 far 0 73 0 - 5.4-6.3 QB GLN 59 + H ALA 363 far 0 99 0 - 5.8-11.1 QB GLU 67 + H ALA 63 far 0 100 0 - 6.2-7.5 QG GLU 90 + H ALA 363 far 0 76 0 - 7.3-19.3 QB GLU 114 + H ALA 63 far 0 100 0 - 8.2-14.4 QB GLU 85 + H ALA 363 far 0 99 0 - 8.2-15.1 QB GLU 114 + H ALA 363 far 0 100 0 - 8.6-15.7 HB2 GLU 60 + H ALA 363 far 0 98 0 - 8.7-13.6 QB GLU 85 + H ALA 63 far 0 99 0 - 9.0-13.5 HB3 GLN 64 + H ALA 363 far 0 73 0 - 9.7-15.1 Violated in 18 structures by 0.37 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.66 A increased from 3.45 A): 1 out of 7 assignments used, quality = 0.93: HB2 LEU 62 + H ALA 63 OK 93 99 95 98 2.5-3.9 1878=69, 883/176=62, 1.8/901=58, 3.1/904=26...(10) HB2 LEU 62 - H ALA 363 far 0 99 0 - 4.5-10.7 QB ARG 48 - H ALA 363 far 0 76 0 - 5.5-19.2 QB LEU 84 - H ALA 363 far 0 100 0 - 8.3-13.5 QB LEU 84 - H ALA 63 far 0 100 0 - 8.6-11.6 HG LEU 89 - H ALA 63 far 0 63 0 - 8.7-13.4 HG LEU 89 - H ALA 363 far 0 63 0 - 9.4-17.8 Violated in 5 structures by 0.08 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 63 + H ALA 63 OK 90 95 100 95 2.0-2.4 2.9=80, 911/180=34, 2225/389=23, 2326/895=14...(10) QG ARG 66 - H ALA 63 far 0 60 0 - 3.7-6.1 QB ALA 63 - H ALA 363 far 0 95 0 - 5.6-9.7 QG ARG 66 - H ALA 363 far 0 60 0 - 7.9-11.8 HB2 LEU 96 - H ALA 363 far 0 87 0 - 8.3-17.9 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 4.24 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.98: HB3 LEU 62 + H ALA 63 OK 98 98 100 100 3.2-4.2 1.8/899=90, 2296=77, 885/176=67, 3.1/904=37...(11) HB3 LEU 62 - H ALA 363 far 5 98 5 - 4.3-10.8 HB3 LEU 65 - H ALA 363 far 2 68 3 - 4.1-14.4 HB3 LEU 65 - H ALA 63 far 2 68 3 - 4.7-7.0 HB3 LEU 89 - H ALA 63 far 0 97 0 - 8.4-12.3 HB3 LEU 89 - H ALA 363 far 0 97 0 - 9.4-16.7 Violated in 4 structures by 0.02 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 5.01 A increased from 4.45 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 3.7-5.0 5.1=92, 779/3.6=87, 3.1/899=87, 3.1/901=78...(20) QD2 LEU 62 + H ALA 363 OK 29 99 35 83 4.7-7.3 8214/2216=33, 2269/4.8=23, 780/1878=22, 2284/4.3=21...(9) HB3 ARG 44 - H ALA 363 far 0 100 0 - 9.9-21.6 Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 5.28 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 3.4-5.3 5.1=100 QD1 LEU 62 - H ALA 363 far 15 98 15 - 2.2-8.7 Violated in 4 structures by 0.01 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 5.26 A increased from 4.95 A): 2 out of 7 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 85 90 95 99 2.8-5.9 2368/3.6=59, 4.7/202=56, 1598/6.2=44, 2361/5.1=40...(12) QD1 LEU 65 + H ALA 363 OK 31 90 50 68 2.5-11.3 8282/8205=23, 2361/4.8=18, 2368/3.6=15, 2280/5.0=10...(11) QD2 LEU 89 - H ALA 63 far 0 100 0 - 6.0-10.4 QD1 LEU 87 - H ALA 363 far 0 100 0 - 7.1-12.2 QD2 LEU 89 - H ALA 363 far 0 100 0 - 7.2-13.4 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.5-11.1 QD2 LEU 45 - H ALA 363 far 0 99 0 - 8.9-22.2 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.2-2.5 2339=99, 1.8/908=70, 3.0/909=55, 3.0/910=51...(19) HA ARG 44 - H GLN 364 far 0 97 0 - 7.4-20.1 HG2 GLN 64 - H GLN 364 far 0 100 0 - 8.6-14.1 HB3 ASP 120 - H GLN 64 far 0 100 0 - 9.6-16.8 HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 10 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.4-3.1 2351=92, 1.8/907=74, 3.0/909=57, 3.0/910=53...(18) HG2 GLU 113 - H GLN 364 far 5 96 5 - 3.3-15.2 HG2 GLU 113 - H GLN 64 far 0 96 0 - 5.3-14.0 HG3 GLN 59 - H GLN 64 far 0 63 0 - 5.4-9.6 HG3 GLN 59 - H GLN 364 far 0 63 0 - 6.8-13.9 QB GLU 90 - H GLN 364 far 0 99 0 - 6.9-18.0 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.1-10.3 HG2 GLN 59 - H GLN 364 far 0 71 0 - 7.3-15.5 HG3 GLN 64 - H GLN 364 far 0 100 0 - 8.2-14.9 QB GLU 90 - H GLN 64 far 0 99 0 - 9.9-12.3 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 7 assignments used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.4-3.4 2343=81, 1.8/910=65, 3.0/907=52, 3.0/908=51...(19) HG3 GLU 114 - H GLN 364 far 0 90 0 - 7.3-19.4 HB2 LEU 89 - H GLN 364 far 0 83 0 - 7.7-16.0 HB2 GLN 64 - H GLN 364 far 0 100 0 - 8.2-14.8 HB2 LEU 89 - H GLN 64 far 0 83 0 - 9.4-13.3 HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.7-12.0 HG3 GLU 114 - H GLN 64 far 0 90 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.63 A increased from 3.23 A): 1 out of 14 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.2-3.7 2347=85, 1.8/909=79, 3.0/907=59, 3.0/908=58...(19) QB GLU 67 - H GLN 64 far 0 92 0 - 4.5-6.0 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.6-7.5 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.8-9.0 QB GLN 59 - H GLN 64 far 0 65 0 - 6.5-7.4 QB GLN 59 - H GLN 364 far 0 65 0 - 6.6-13.0 QB GLU 85 - H GLN 364 far 0 93 0 - 7.1-16.1 QG GLU 53 - H GLN 64 far 0 90 0 - 7.8-10.8 QB GLU 114 - H GLN 364 far 0 76 0 - 8.3-18.0 HB2 LEU 68 - H GLN 364 far 0 68 0 - 8.4-16.8 QG GLU 90 - H GLN 364 far 0 100 0 - 8.8-19.7 QB GLU 85 - H GLN 64 far 0 93 0 - 9.8-14.6 HB3 GLN 64 - H GLN 364 far 0 100 0 - 10.0-16.0 QG GLU 53 - H GLN 364 far 0 90 0 - 10.0-17.3 Violated in 4 structures by 0.01 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 1.8-3.0 1697=98, 900/180=49, 2326/907=29, 2.1/393=26...(16) QB ALA 63 - H GLN 364 far 0 99 0 - 5.3-11.4 HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.4-13.7 Violated in 3 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 2.2-2.8 3.5=88, 2339/188=31, 2326/917=23, 2329/185=21...(7) HB3 ASP 120 - HE21 GLN 64 far 0 97 0 - 8.5-16.8 HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 9.2-16.7 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 2.1-2.8 3.5=100 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 4.3-17.0 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 5.4-10.0 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 7.5-16.7 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 7.6-14.7 HG3 GLN 64 - HE21 GLN 364 far 0 97 0 - 8.7-17.8 QB GLU 90 - HE21 GLN 364 far 0 100 0 - 9.4-20.7 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 5 assignments used, quality = 0.90: HG3 GLU 60 + HE21 GLN 64 OK 90 93 98 99 3.0-3.8 1.8/2242=61, 2238=60, 923/1.7=53, 3.0/916=40...(9) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.3-10.3 HG2 GLU 114 - HE21 GLN 364 far 0 78 0 - 7.5-22.2 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.9-10.6 HG3 GLU 60 - HE21 GLN 364 far 0 93 0 - 9.7-16.3 Violated in 1 structures by 0.01 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.30 A increased from 4.05 A): 2 out of 11 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 99 100 100 99 3.0-4.3 4.6=82, 3.0/912=79, 910/188=51, 3.0/396=42...(6) HB2 GLU 60 + HE21 GLN 64 OK 89 97 93 100 3.0-4.9 3.0/914=74, 1.8/916=71, 3.0/2242=66, 2236/919=46...(9) QG GLU 53 - HE21 GLN 64 far 0 90 0 - 5.0-7.6 QB GLN 59 - HE21 GLN 364 far 0 65 0 - 6.0-13.5 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.0-7.6 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.8-8.6 QB GLU 114 - HE21 GLN 364 far 0 76 0 - 7.1-19.2 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 7.1-11.1 QG GLU 53 - HE21 GLN 364 far 0 90 0 - 8.2-18.1 QB GLU 85 - HE21 GLN 364 far 0 93 0 - 9.2-19.2 HB2 GLU 60 - HE21 GLN 364 far 0 97 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.53 A increased from 4.27 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 1.9-4.7 3.0/914=79, 3.0/2242=72, 2233/919=53, ~923=47...(9) HB2 GLU 113 - HE21 GLN 364 far 5 97 5 - 3.3-19.1 HB3 GLU 60 - HE21 GLN 364 far 0 100 0 - 8.8-15.7 HB2 GLU 113 - HE21 GLN 64 far 0 97 0 - 9.2-18.3 HB2 PRO 109 - HE21 GLN 364 far 0 90 0 - 9.8-22.2 Violated in 1 structures by 0.01 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 3.0-4.1 2321/3.5=69, 1697/188=69, 926/1.7=64, 5.0/396=38...(8) QB ALA 117 - HE21 GLN 364 far 2 65 3 - 5.2-15.6 QB ALA 63 - HE21 GLN 364 far 0 100 0 - 6.2-12.6 QB ALA 117 - HE21 GLN 64 far 0 65 0 - 8.6-15.2 HB2 LEU 96 - HE21 GLN 364 far 0 100 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 7.9-9.2 Violated in 20 structures by 3.62 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 3.7-4.5 1772=76, 928/1.7=72, 1765/914=67, 2231/2242=58...(6) HG3 GLN 91 - HE21 GLN 364 far 0 100 0 - 5.4-18.1 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 7.5-14.0 QG2 THR 56 - HE21 GLN 364 far 0 100 0 - 8.6-14.6 Violated in 3 structures by 0.01 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 poor 15 73 20 - 5.3-7.2 QD1 LEU 68 + HE21 GLN 364 far 0 73 0 - 7.6-16.2 Violated in 20 structures by 1.55 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.5-3.7 3.5=100 HB3 ASP 120 - HE22 GLN 64 far 0 97 0 - 9.7-17.4 Violated in 0 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 3.4-3.7 3.5=100 HG2 GLU 113 - HE22 GLN 364 far 0 99 0 - 4.6-18.7 HG3 GLN 59 - HE22 GLN 364 far 0 78 0 - 6.5-16.3 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 7.0-11.5 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 8.5-17.9 HG3 GLN 64 - HE22 GLN 364 far 0 97 0 - 9.8-19.0 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 4 assignments used, quality = 0.80: HG3 GLU 60 + HE22 GLN 64 OK 80 81 100 100 2.5-4.5 914/1.7=91, 2237=62, ~2242=60, 1765/928=48...(8) HG2 GLU 114 - HE22 GLN 364 far 0 92 0 - 7.2-23.9 HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.9-10.7 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.1-11.3 Violated in 5 structures by 0.02 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.62 A increased from 4.35 A): 2 out of 11 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 4.0-4.4 4.6=100 HB2 GLU 60 + HE22 GLN 64 OK 36 97 38 100 3.9-6.0 3.0/923=69, 1.8/925=63, ~916=60, ~914=56...(9) QG GLU 53 - HE22 GLN 64 far 7 90 8 - 4.7-6.8 QB GLN 59 - HE22 GLN 364 far 0 65 0 - 6.1-14.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.9-8.7 QB GLU 114 - HE22 GLN 364 far 0 76 0 - 7.1-20.7 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 7.3-9.4 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 7.7-11.3 QG GLU 53 - HE22 GLN 364 far 0 90 0 - 8.4-19.3 QB GLU 85 - HE22 GLN 364 far 0 93 0 - 9.3-20.5 HB2 GLU 60 - HE22 GLN 364 far 0 97 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 5.27 A increased from 4.44 A): 1 out of 4 assignments used, quality = 0.76: HB3 GLU 60 + HE22 GLN 64 OK 76 76 100 100 2.9-5.4 3.0/923=84, ~914=70, ~2242=65, ~2238=64...(9) HB2 GLU 113 - HE22 GLN 364 far 5 97 5 - 3.2-20.7 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 6.9-10.6 HB3 GLU 60 - HE22 GLN 364 far 0 76 0 - 8.9-16.6 Violated in 1 structures by 0.01 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.42 A increased from 4.82 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 3.7-5.5 917/1.7=94, 2321/3.5=83, 911/388=65, 5.0/394=50...(6) QB ALA 117 - HE22 GLN 364 far 3 65 5 - 5.6-16.7 QB ALA 63 - HE22 GLN 364 far 0 100 0 - 6.5-14.0 QB ALA 117 - HE22 GLN 64 far 0 65 0 - 9.5-16.2 Violated in 1 structures by 0.00 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 7.6-8.9 Violated in 20 structures by 3.37 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.76 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 3.1-4.6 1770=89, 1772/1.7=88, 1765/923=64, 2233/925=36...(6) HG3 GLN 91 - HE22 GLN 364 far 0 100 0 - 7.0-19.1 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 8.0-15.1 QG2 THR 56 - HE22 GLN 364 far 0 100 0 - 9.1-15.5 Violated in 3 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 poor 20 89 23 - 5.3-7.2 QD1 LEU 68 + HE22 GLN 364 far 0 89 0 - 8.1-17.2 Violated in 20 structures by 1.40 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 99 2.0-3.0 4.0=65, 1.8/933=64, 3.1/937=44, 3.1/936=42...(18) QB ARG 70 - H LEU 65 far 0 68 0 - 7.1-9.7 QB ARG 46 - H LEU 65 far 0 63 0 - 7.6-10.7 HB2 LEU 65 - H LEU 365 far 0 99 0 - 8.1-13.3 HB3 GLU 81 - H LEU 65 far 0 95 0 - 9.3-20.0 HB2 LEU 93 - H LEU 365 far 0 78 0 - 9.7-18.7 Violated in 4 structures by 0.03 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.96: HB2 GLN 64 + H LEU 65 OK 96 97 100 99 1.7-4.0 2344=67, 909/201=52, 3.0/2352=45, 3.0/939=42...(15) HB VAL 88 - H LEU 65 far 6 57 10 - 3.9-8.4 HB VAL 88 - H LEU 365 far 0 57 0 - 6.9-11.3 HB2 LEU 89 - H LEU 65 far 0 65 0 - 8.2-11.4 HB2 LEU 89 - H LEU 365 far 0 65 0 - 9.5-14.1 HB2 GLN 64 - H LEU 365 far 0 97 0 - 9.8-14.6 Violated in 2 structures by 0.03 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.53 A increased from 3.62 A): 3 out of 13 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 3.2-4.4 4.3=100 QB GLU 67 + H LEU 65 OK 49 78 68 93 4.1-5.6 2.5/2478=32, 2466/3.6=26, 2348=24, 2235/6.9=24...(14) HB2 LEU 68 + H LEU 65 OK 24 85 40 71 3.9-7.2 ~2485=36, ~2378=36, 7.5/2478=12, 6.2/2348=8...(7) HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.9-9.0 QG GLU 90 - H LEU 365 far 0 100 0 - 7.1-17.9 QB GLU 85 - H LEU 365 far 0 81 0 - 8.0-14.9 QG GLU 53 - H LEU 65 far 0 98 0 - 8.6-11.8 QB GLU 85 - H LEU 65 far 0 81 0 - 8.7-12.7 QB GLU 67 - H LEU 365 far 0 78 0 - 8.9-13.9 QB GLN 71 - H LEU 65 far 0 100 0 - 9.2-10.9 HB2 LEU 68 - H LEU 365 far 0 85 0 - 9.5-16.6 HB2 GLU 60 - H LEU 365 far 0 87 0 - 9.8-13.9 QG GLU 90 - H LEU 65 far 0 100 0 - 10.0-11.1 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 5 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.7-3.6 4.0=82, 1.8/930=81, 3.1/937=51, 3.1/936=49...(21) HB3 LEU 65 - H LEU 365 far 0 100 0 - 6.7-12.1 HB3 LEU 89 - H LEU 65 far 0 87 0 - 8.8-11.4 HB3 LEU 93 - H LEU 365 far 0 87 0 - 8.9-19.1 HB3 LEU 93 - H LEU 65 far 0 87 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.87 A increased from 4.10 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 3.8-5.1 1697/201=90, 2.9/202=73, 2326/2340=53, 6.1=50...(19) QB ALA 63 - H LEU 365 lone 0 100 35 1 3.5-13.2 HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.2-12.2 QB ALA 117 - H LEU 65 far 0 65 0 - 9.2-14.6 QB ALA 117 - H LEU 365 far 0 65 0 - 9.4-16.2 Violated in 6 structures by 0.10 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.38 A increased from 3.51 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.8-4.0 2393=89, 2.1/937=83, 2.1/936=80, 3.0/930=79...(18) QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.2-6.6 QD2 LEU 87 - H LEU 65 far 0 73 0 - 5.8-8.1 HG LEU 65 - H LEU 365 far 0 100 0 - 5.8-10.8 QD2 LEU 87 - H LEU 365 far 0 73 0 - 6.0-10.2 QD2 LEU 68 - H LEU 365 far 0 99 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 4.04 A increased from 3.81 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 2.3-4.2 2400=88, 2.1/937=74, 3.1/930=68, 3.1/933=63...(24) QD1 LEU 65 - H LEU 365 far 0 100 0 - 4.8-10.0 QD1 LEU 87 - H LEU 365 far 0 85 0 - 5.5-10.4 QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.4-8.9 QD2 LEU 89 - H LEU 65 far 0 81 0 - 7.2-9.9 QD1 LEU 84 - H LEU 65 far 0 85 0 - 8.4-11.1 QD2 LEU 45 - H LEU 365 far 0 60 0 - 8.6-20.2 QD1 LEU 84 - H LEU 365 far 0 85 0 - 9.0-12.4 QD2 LEU 89 - H LEU 365 far 0 81 0 - 9.4-12.9 Violated in 1 structures by 0.01 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.3-2.9 2408=80, 793/3.0=68, 2.1/936=68, 3.1/930=65...(19) QD2 LEU 65 - H LEU 365 far 2 100 3 - 4.4-10.5 HG2 ARG 44 - H LEU 365 far 0 97 0 - 8.6-20.0 Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.50 A increased from 5.06 A): 1 out of 6 assignments used, quality = 0.94: QD2 LEU 62 + H LEU 65 OK 94 99 95 100 3.9-5.7 2315=94, 2374/937=81, 5.1/202=60, 2261/936=59...(15) QD2 LEU 62 - H LEU 365 far 2 99 3 - 5.3-8.7 HB3 ARG 44 - H LEU 365 far 0 90 0 - 8.3-18.9 QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.8-11.3 HB3 ARG 44 - H LEU 65 far 0 90 0 - 9.4-12.8 QD1 LEU 73 - H LEU 365 far 0 100 0 - 9.5-12.7 Violated in 12 structures by 0.23 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 2.1-4.3 2340=82, 1.8/2352=82, 3.0/931=78, 2339/201=67...(14) HA ARG 44 - H LEU 365 far 0 76 0 - 8.1-18.0 HG2 GLN 64 - H LEU 365 far 0 90 0 - 8.4-13.9 HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.6-9.7 HA ARG 44 - H LEU 65 far 0 76 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.57 A increased from 4.07 A): 1 out of 5 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 2.7-4.8 3.2/941=88, 2.5/942=87, 1.8/2439=67, 2441=66...(17) HD2 ARG 66 - H ARG 366 far 9 87 10 - 4.1-13.4 HB3 PHE 92 - H ARG 66 far 0 83 0 - 5.5-7.7 HB3 PHE 92 - H ARG 366 far 0 83 0 - 7.2-12.6 HB2 CYS 49 - H ARG 66 far 0 97 0 - 8.5-13.7 Violated in 6 structures by 0.08 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 98 2.1-2.7 3.3=69, 2.1/942=45, 952/210=31, 3147/945=26...(15) QB ARG 66 - H ARG 366 far 0 98 0 - 4.8-10.2 QB ALA 61 - H ARG 66 far 0 76 0 - 5.0-7.3 QB ALA 61 - H ARG 366 far 0 76 0 - 6.8-10.8 HB2 LYS 80 - H ARG 66 far 0 100 0 - 8.4-13.5 HB2 LYS 80 - H ARG 366 far 0 100 0 - 9.5-17.9 Violated in 4 structures by 0.01 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 9 assignments used, quality = 0.99: QG ARG 66 + H ARG 66 OK 99 99 100 100 1.7-3.0 2.1/941=83, 4.3=59, 2.5/940=43, 3144/944=40...(19) QG ARG 66 - H ARG 366 far 0 99 0 - 5.6-11.4 QB ALA 95 - H ARG 66 far 0 60 0 - 6.3-10.3 QB ALA 95 - H ARG 366 far 0 60 0 - 6.8-12.6 QB ALA 43 - H ARG 66 far 0 68 0 - 7.9-9.9 QG ARG 74 - H ARG 66 far 0 100 0 - 8.1-11.9 QB ALA 43 - H ARG 366 far 0 68 0 - 8.2-16.5 Violated in 11 structures by 0.20 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 1.7-3.5 4.2=79, 3.1/946=52, 2364/945=46, 3.1/947=41...(18) HB3 LEU 65 - H ARG 366 far 0 100 0 - 5.4-12.4 HB3 LEU 89 - H ARG 66 far 0 87 0 - 6.7-10.0 HB3 LEU 86 - H ARG 366 far 0 95 0 - 7.6-18.2 HB3 LEU 89 - H ARG 366 far 0 87 0 - 8.5-14.6 HB3 LEU 93 - H ARG 366 far 0 87 0 - 8.6-19.5 HB3 LEU 93 - H ARG 66 far 0 87 0 - 9.1-14.0 HB3 LEU 86 - H ARG 66 far 0 95 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + H ARG 66 OK 100 100 100 100 1.7-3.5 3162=80, 8234/3.0=74, 2.1/945=69, 3145/3.3=64...(17) QG2 VAL 88 - H ARG 366 far 5 100 5 - 3.5-8.5 Violated in 9 structures by 0.12 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.96: QG1 VAL 88 + H ARG 66 OK 96 98 98 100 1.6-4.3 2767=83, 2.1/944=71, 3147/941=59, 2430/3.0=49...(21) QG1 VAL 88 - H ARG 366 far 5 98 5 - 4.4-9.0 QD2 LEU 86 - H ARG 366 far 0 68 0 - 5.9-13.3 QD2 LEU 86 - H ARG 66 far 0 68 0 - 6.6-9.2 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.2-12.4 QD1 LEU 93 - H ARG 366 far 0 85 0 - 8.4-16.3 Violated in 6 structures by 0.13 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 11 assignments used, quality = 0.99: QD1 LEU 65 + H ARG 66 OK 99 100 100 100 2.2-4.4 3.1/943=64, 4.9=63, 2.1/947=56, 2400/4.6=44...(17) QD1 LEU 87 - H ARG 366 far 11 85 13 - 3.2-9.7 QD1 LEU 65 - H ARG 366 far 10 100 10 - 4.1-9.9 QD1 LEU 87 - H ARG 66 far 6 85 8 - 4.4-7.7 QD1 LEU 84 - H ARG 66 far 0 85 0 - 6.2-8.5 QD2 LEU 89 - H ARG 66 far 0 81 0 - 6.8-9.3 QD1 LEU 84 - H ARG 366 far 0 85 0 - 7.0-10.8 QD2 LEU 89 - H ARG 366 far 0 81 0 - 8.5-12.5 QD2 LEU 45 - H ARG 366 far 0 60 0 - 9.1-20.8 Violated in 1 structures by 0.02 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 1.5-4.5 4.9=88, 2.1/946=85, 793/3.6=77, 3.1/943=76...(20) QD2 LEU 65 - H ARG 366 poor 8 100 28 31 3.9-11.4 8295/4.3=10, 8296/3.1=7, ~2427=6, 2360/2441=6...(7) HG2 ARG 44 - H ARG 366 far 0 100 0 - 7.5-20.1 Violated in 0 structures by 0.00 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 3.9-5.3 8207/945=84, 2374/4.9=61, 2315/4.6=57, 3148/944=54...(14) QD2 LEU 62 - H ARG 366 far 5 93 5 - 5.4-8.3 HB3 ARG 44 - H ARG 366 far 0 76 0 - 6.5-18.8 QD1 LEU 73 - H ARG 66 far 0 98 0 - 7.0-9.7 QD1 LEU 73 - H ARG 366 far 0 98 0 - 7.1-11.8 HB3 ARG 44 - H ARG 66 far 0 76 0 - 8.9-12.4 Violated in 3 structures by 0.04 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.01 A increased from 4.71 A): 1 out of 10 assignments used, quality = 0.86: HD2 ARG 66 + H GLU 67 OK 86 89 98 100 1.4-5.3 3.2/952=88, 2.5/953=88, 6.0=57, 1.8/2434=49...(17) HA CYS 69 - H GLU 367 far 5 97 5 - 5.1-16.2 HD2 ARG 66 - H GLU 367 far 0 89 0 - 5.7-15.0 HA CYS 69 - H GLU 67 far 0 97 0 - 5.8-7.2 HB2 PHE 92 - H GLU 67 far 0 100 0 - 8.2-11.7 HB2 CYS 49 - H GLU 67 far 0 71 0 - 8.9-14.0 HB2 PHE 92 - H GLU 367 far 0 100 0 - 9.0-16.4 HB2 CYS 49 - H GLU 367 far 0 71 0 - 9.0-24.5 HE2 LYS 80 - H GLU 67 far 0 71 0 - 9.1-17.6 HE2 LYS 80 - H GLU 367 far 0 71 0 - 9.4-19.3 Violated in 5 structures by 0.08 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 4.12 A increased from 3.67 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.8-4.3 2472=99, 2.5/951=89, 1.8/2468=64, 1363/3.0=63...(14) HG2 GLU 85 - H GLU 367 far 0 92 0 - 6.5-17.0 HG2 GLU 85 - H GLU 67 far 0 92 0 - 9.7-14.4 HG3 GLU 60 - H GLU 67 far 0 81 0 - 9.9-12.3 Violated in 3 structures by 0.02 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 12 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.0-2.2 2479=75, 2.5/2472=32, 4.0/217=26, 2462/953=25...(20) HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.1-5.9 QB GLU 85 - H GLU 367 far 0 100 0 - 5.2-14.2 QB GLN 71 - H GLU 67 far 0 87 0 - 5.9-8.0 QG GLU 90 - H GLU 367 far 0 89 0 - 7.0-19.4 HB2 PRO 112 - H GLU 67 far 0 71 0 - 7.1-11.6 QB GLU 85 - H GLU 67 far 0 100 0 - 7.5-12.5 HB2 PRO 112 - H GLU 367 far 0 71 0 - 7.9-13.8 QB GLU 67 - H GLU 367 far 0 100 0 - 8.5-12.8 QB GLN 71 - H GLU 367 far 0 87 0 - 9.0-15.0 QB GLN 59 - H GLU 67 far 0 95 0 - 9.6-11.0 QB GLN 59 - H GLU 367 far 0 95 0 - 9.9-15.5 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 1.8-3.6 3.8=79, 2.1/953=54, 941/210=53, 3.2/949=31...(20) QB ARG 66 - H GLU 367 far 0 98 0 - 6.8-11.5 HB2 LYS 80 - H GLU 367 far 0 100 0 - 6.8-18.1 QB ALA 61 - H GLU 67 far 0 76 0 - 7.1-8.5 HB2 LYS 80 - H GLU 67 far 0 100 0 - 7.4-14.1 QB ALA 61 - H GLU 367 far 0 76 0 - 8.4-12.5 Violated in 2 structures by 0.00 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.6-2.7 2.1/952=84, 4.5=77, 2462/951=70, 942/210=58...(18) QB ALA 63 - H GLU 67 far 2 65 3 - 4.7-5.8 QB ALA 63 - H GLU 367 far 0 65 0 - 5.9-12.8 QG ARG 66 - H GLU 367 far 0 92 0 - 6.4-12.6 QG ARG 74 - H GLU 67 far 0 97 0 - 7.1-10.3 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 4.3-5.5 943/210=84, 6.2/952=55, 3.1/957=49, 2355/3.6=42...(15) HB3 LEU 65 - H GLU 367 far 0 98 0 - 6.7-14.3 HB3 LEU 89 - H GLU 67 far 0 71 0 - 8.6-12.8 HB3 LEU 89 - H GLU 367 far 0 71 0 - 8.9-16.7 HB3 LEU 86 - H GLU 367 far 0 83 0 - 9.0-19.7 Violated in 2 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 5.36 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 8 assignments used, quality = 0.27: QD2 LEU 68 + H GLU 67 OK 27 92 30 100 4.2-6.1 2531=70, 2534/217=64, 2457/2472=46, 2451/2468=41...(13) QD2 LEU 87 - H GLU 367 poor 10 89 30 39 3.3-10.5 8226/3.6=27, 2.1/957=15 HG LEU 65 - H GLU 67 far 10 99 10 - 4.6-6.8 QD2 LEU 87 - H GLU 67 far 7 89 8 - 4.4-8.7 HG LEU 65 - H GLU 367 far 0 99 0 - 5.6-13.4 QD2 LEU 68 - H GLU 367 far 0 92 0 - 7.3-14.8 Violated in 20 structures by 1.12 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 = 0.40: QD1 LEU 65 + H GLU 67 OK 40 100 40 100 4.5-6.5 946/210=82, 3.1/954=69, 6.3/952=53, 6.7/953=44...(14) QD1 LEU 87 - H GLU 367 poor 16 85 30 64 3.5-11.1 2431/3.6=39, 2.1/956=26, 2413/4.4=10, 2427/3.9=9 QD1 LEU 65 - H GLU 367 far 10 100 10 - 5.6-12.0 QD1 LEU 87 - H GLU 67 far 8 85 10 - 5.5-8.6 QD1 LEU 84 - H GLU 367 far 4 85 5 - 5.2-11.5 QD1 LEU 84 - H GLU 67 far 0 85 0 - 6.2-9.0 QD2 LEU 45 - H GLU 367 far 0 60 0 - 6.7-22.0 QD2 LEU 89 - H GLU 67 far 0 81 0 - 8.5-12.1 QD2 LEU 89 - H GLU 367 far 0 81 0 - 8.9-14.4 Violated in 18 structures by 0.57 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.95: H CYS 69 + H LEU 68 OK 95 100 100 95 2.3-3.0 4.6=39, 987/3.7=36, 2535/970=33, 4.7/971=28...(14) H GLU 60 - H ALA 416 far 3 62 5 - 3.4-12.6 H GLN 105 - H ALA 416 far 0 61 0 - 6.5-18.5 H GLU 60 - H ALA 116 far 0 62 0 - 6.7-10.7 H GLN 105 - H ALA 116 far 0 61 0 - 6.8-11.0 H CYS 69 - H LEU 368 far 0 100 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 12 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 - 3.5-14.0 HA ALA 117 - H ALA 116 far 0 42 0 - 4.7-5.4 HA2 GLY 57 - H ALA 416 far 0 70 0 - 5.2-14.4 HA ALA 117 - H ALA 416 far 0 42 0 - 5.3-12.6 HA LEU 118 - H ALA 116 far 0 48 0 - 5.8-7.3 HA LEU 86 - H ALA 416 far 0 44 0 - 7.9-19.3 HA GLU 60 - H ALA 116 far 0 69 0 - 8.1-12.4 HA2 GLY 57 - H ALA 116 far 0 70 0 - 8.4-11.6 HA LEU 118 - H ALA 416 far 0 48 0 - 8.7-16.5 HA GLU 67 - H LEU 368 far 0 100 0 - 8.7-16.1 HA GLU 60 - H LEU 68 far 0 99 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 1 out of 16 assignments used, quality = 0.96: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLU 114 - H ALA 116 far 9 69 13 - 3.6-5.1 HA GLU 114 - H ALA 416 far 0 69 0 - 4.6-15.6 HA LEU 96 - H ALA 416 far 0 64 0 - 5.4-14.6 HA ALA 63 - H LEU 68 far 0 78 0 - 6.2-7.8 HD2 PRO 58 - H ALA 116 far 0 65 0 - 6.2-9.4 HA ALA 63 - H LEU 368 far 0 78 0 - 6.5-17.2 HA LEU 96 - H ALA 116 far 0 64 0 - 7.1-10.1 HA GLU 85 - H LEU 368 far 0 99 0 - 7.1-16.0 HA ALA 63 - H ALA 416 far 0 49 0 - 7.3-14.5 HD2 PRO 58 - H ALA 416 far 0 65 0 - 7.3-11.7 HA ALA 63 - H ALA 116 far 0 49 0 - 8.0-12.8 HA GLU 85 - H LEU 68 far 0 99 0 - 8.3-12.8 HA TYR 52 - H ALA 416 far 0 49 0 - 8.7-16.5 HA GLU 85 - H ALA 116 far 0 70 0 - 9.4-12.1 HA TYR 52 - H ALA 116 far 0 49 0 - 9.4-13.9 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 2.1-3.0 217=85, 951/4.0=47, 2472/2477=24, 2468/2476=22...(14) QE PHE 47 - H LEU 368 far 9 73 13 - 3.0-14.1 QE PHE 47 - H LEU 68 far 0 73 0 - 4.4-5.5 HZ2 TRP 72 - H LEU 368 far 0 63 0 - 4.7-19.0 HH2 TRP 72 - H LEU 368 far 0 100 0 - 5.8-17.6 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 6.8-11.6 HH2 TRP 72 - H LEU 68 far 0 100 0 - 7.5-10.1 H GLU 67 - H LEU 368 far 0 100 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 1.8-4.0 1688/982=81, 162/2.9=60, ~117=48, 166/977=46...(24) QE PHE 92 - H ALA 416 poor 13 98 23 59 3.1-9.3 162/2.9=23, ~176=10, 3893/3.0=6, 2.2/965=6...(15) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 5.32 A increased from 4.73 A): 3 out of 10 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 3.5-5.6 1687/982=91, 2.2/964=75, 3200/979=50, ~162=46...(15) HE22 GLN 59 + H ALA 416 OK 32 99 43 76 3.8-13.8 856/2.9=26, ~850=18, ~1658=16, 167=14...(14) HE22 GLN 59 + H ALA 116 OK 29 99 30 99 5.4-7.7 856/2.9=62, 855/5.8=47, 3.9/976=40, ~850=40...(14) QD PHE 92 - H ALA 416 poor 15 100 25 61 3.3-10.1 ~162=17, ~1657=17, 2.2/964=10, 1656/2.9=9...(14) H LEU 96 - H ALA 416 far 7 95 8 - 3.9-16.5 H LEU 96 - H ALA 116 far 0 95 0 - 6.0-9.9 HE22 GLN 107 - H ALA 116 far 0 78 0 - 7.1-10.5 H PHE 50 - H LEU 68 far 0 40 0 - 7.6-9.3 H PHE 50 - H LEU 368 far 0 40 0 - 7.9-19.8 QD PHE 92 - H LEU 68 far 0 71 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 3 out of 14 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.0-3.6 3.6=85, 2.1/982=68, 3.0/565=56, 5.0/1662=19...(13) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.6-2.9 3.0=100 HA GLN 59 + H ALA 116 OK 36 87 48 87 3.4-7.5 2.5/976=28, 2197/2.9=25, ~8137=23, 2209=18...(18) HA LEU 65 - H LEU 68 poor 20 53 90 41 2.7-4.0 2485/4.5=29, 5.4/2446=10, 2387/4.6=9 HA ALA 116 - H ALA 416 far 0 95 0 - 4.2-10.3 HA LEU 89 - H ALA 416 far 0 100 0 - 4.8-14.8 HA GLN 59 - H ALA 416 far 0 87 0 - 5.7-9.8 HA LEU 89 - H ALA 116 far 0 100 0 - 5.7-7.3 HA ALA 115 - H ALA 416 far 0 100 0 - 6.5-15.0 QD PRO 38 - H LEU 68 far 0 67 0 - 8.8-13.7 HA LEU 65 - H LEU 368 far 0 53 0 - 9.5-14.1 HA LEU 89 - H LEU 68 far 0 72 0 - 9.8-11.9 QA GLY 106 - H ALA 116 far 0 93 0 - 9.8-12.4 QA GLY 106 - H ALA 416 far 0 93 0 - 9.9-20.7 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 5.0-5.5 2.9/959=98, 6.4=64, 6.3/971=52, 6.3/970=52...(8) HD2 ARG 66 - H LEU 68 poor 20 100 20 - 4.2-7.8 HB2 PHE 92 - H ALA 116 poor 16 69 23 - 5.6-7.3 HD2 ARG 66 - H LEU 368 far 12 100 13 - 5.7-17.4 HB2 PHE 92 - H ALA 416 far 7 69 10 - 4.0-13.3 HB2 CYS 49 - H LEU 68 far 0 95 0 - 7.1-11.8 HA CYS 69 - H LEU 368 far 0 78 0 - 7.5-15.6 HB2 CYS 49 - H LEU 368 far 0 95 0 - 8.7-23.8 HB2 PHE 92 - H LEU 68 far 0 99 0 - 8.7-12.4 HD2 ARG 66 - H ALA 116 far 0 71 0 - 8.9-15.1 HE2 LYS 80 - H LEU 368 far 0 95 0 - 9.0-21.5 Violated in 2 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.78 A increased from 3.55 A): 1 out of 12 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.1-4.0 2534=80, 809/2.9=73, 2.1/971=70, 2535/959=46...(10) QG2 VAL 119 - H ALA 116 poor 13 65 20 - 3.6-6.5 QD2 LEU 87 - H LEU 68 far 0 60 0 - 4.5-8.6 QD2 LEU 87 - H LEU 368 far 0 60 0 - 4.6-10.5 QG2 VAL 119 - H ALA 416 far 0 65 0 - 5.1-10.1 HG LEU 65 - H LEU 68 far 0 99 0 - 5.4-6.6 HG LEU 65 - H LEU 368 far 0 99 0 - 7.9-13.2 HG LEU 65 - H ALA 116 far 0 70 0 - 8.9-11.7 QD2 LEU 68 - H LEU 368 far 0 100 0 - 9.2-14.2 QD2 LEU 87 - H ALA 416 far 0 36 0 - 9.9-14.4 Violated in 2 structures by 0.01 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 99 1.9-3.9 2.1/970=68, 2514=62, 2.1/2528=43, 4.7/959=38...(13) QD1 LEU 68 - H LEU 368 far 0 99 0 - 8.8-13.5 Violated in 3 structures by 0.02 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.71 A increased from 3.49 A): 2 out of 16 assignments used, quality = 0.94: HB3 LEU 68 + H LEU 68 OK 90 90 100 100 2.2-3.6 3.7=100 QB ALA 117 + H ALA 116 OK 37 68 55 98 3.7-4.5 1695/533=72, 1693=35, 4.5/1662=29, ~1624=28...(15) HB2 LEU 96 - H ALA 416 far 5 64 8 - 3.6-15.3 QB ALA 117 - H ALA 416 far 3 68 5 - 3.3-11.9 HB2 ARG 44 - H LEU 368 far 0 60 0 - 4.6-21.2 HG3 ARG 70 - H LEU 68 far 0 100 0 - 4.7-8.2 QB ALA 63 - H ALA 416 far 0 56 0 - 4.7-12.5 QB ALA 63 - H LEU 368 far 0 87 0 - 5.7-14.8 QB ALA 63 - H LEU 68 far 0 87 0 - 6.0-7.3 HB2 LEU 96 - H ALA 116 far 0 64 0 - 6.3-10.1 QB ALA 63 - H ALA 116 far 0 56 0 - 6.8-11.2 HB2 ARG 44 - H LEU 68 far 0 60 0 - 7.5-11.2 HB3 LEU 68 - H LEU 368 far 0 90 0 - 8.7-16.5 HG3 ARG 70 - H LEU 368 far 0 100 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.30 A increased from 3.11 A): 2 out of 29 assignments used, quality = 0.76: QB GLU 67 + H LEU 68 OK 68 73 100 93 2.2-3.3 4.0=55, 3.3/963=43, 2.5/2477=26, 2.5/2476=25...(10) QB GLN 59 + H ALA 116 OK 24 65 43 87 3.3-8.6 8137/2.9=44, 2211=25, ~2197=14, 2.5/2209=12...(17) HB3 PRO 58 - H ALA 116 far 8 48 18 - 3.5-6.4 QB GLN 59 - H ALA 416 far 3 65 5 - 3.0-10.3 HB2 LEU 118 - H ALA 116 far 0 48 0 - 4.0-7.4 HB2 GLU 60 - H ALA 416 far 0 38 0 - 4.0-14.4 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.3-6.0 QB GLU 114 - H ALA 116 far 0 59 0 - 4.4-5.0 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.1-7.2 QB GLN 105 - H ALA 416 far 0 72 0 - 5.9-18.5 HB3 PRO 58 - H ALA 416 far 0 48 0 - 5.9-9.0 QB GLU 114 - H ALA 416 far 0 59 0 - 6.0-15.3 HG2 PRO 109 - H ALA 416 far 0 69 0 - 6.8-18.3 QB GLU 67 - H LEU 368 far 0 73 0 - 7.0-14.7 QB GLU 85 - H LEU 368 far 0 71 0 - 7.1-15.6 QB PRO 75 - H LEU 368 far 0 98 0 - 7.5-19.0 QB GLN 105 - H ALA 116 far 0 72 0 - 7.5-11.8 HB2 PRO 112 - H ALA 416 far 0 72 0 - 7.7-11.6 HB2 PRO 112 - H LEU 68 far 0 100 0 - 8.5-12.7 HB2 GLU 60 - H ALA 116 far 0 38 0 - 8.8-12.0 HG3 PRO 97 - H ALA 416 far 0 72 0 - 9.0-15.9 QB GLU 85 - H ALA 116 far 0 44 0 - 9.0-12.1 QB GLU 85 - H LEU 68 far 0 71 0 - 9.0-13.3 HB2 LEU 118 - H ALA 416 far 0 48 0 - 9.0-16.7 HB3 PRO 38 - H LEU 68 far 0 87 0 - 9.6-14.7 HG3 PRO 97 - H ALA 116 far 0 72 0 - 9.7-13.5 HB2 PRO 112 - H LEU 368 far 0 100 0 - 9.8-15.8 QB GLU 85 - H ALA 416 far 0 44 0 - 9.8-17.1 HG3 PRO 98 - H ALA 416 far 0 71 0 - 9.9-22.7 Violated in 1 structures by 0.01 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.72 A increased from 3.78 A): 1 out of 22 assignments used, quality = 0.60: HG LEU 118 + H ALA 116 OK 60 64 100 94 3.2-4.6 3913/565=58, 1293/533=47, 3888/3.6=35, 3912/7.7=22...(8) HB2 LEU 65 - H LEU 68 poor 20 100 20 - 4.9-6.0 HB VAL 104 - H ALA 116 far 6 56 10 - 4.7-7.8 HB3 GLU 113 - H ALA 416 far 3 36 8 - 3.9-14.1 QB ARG 46 - H LEU 68 far 2 76 3 - 5.1-8.1 HB3 GLU 113 - H ALA 116 far 2 36 5 - 5.0-6.6 HB2 LEU 93 - H ALA 416 lone 1 58 45 6 1.4-17.4 3258/3358=2, 158/133=1 HB2 LEU 93 - H ALA 116 far 0 58 0 - 5.6-10.2 HB VAL 104 - H ALA 416 far 0 56 0 - 5.8-15.8 HB3 GLN 101 - H ALA 416 far 0 72 0 - 6.2-18.9 HG LEU 118 - H ALA 416 far 0 64 0 - 6.9-15.5 HB2 ARG 74 - H LEU 68 far 0 68 0 - 7.5-12.7 HB3 GLU 81 - H LEU 368 far 0 99 0 - 7.9-21.3 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.4-12.1 HG LEU 122 - H ALA 116 far 0 64 0 - 8.8-10.9 HB3 GLU 81 - H LEU 68 far 0 99 0 - 8.8-19.2 HB3 GLN 101 - H ALA 116 far 0 72 0 - 9.0-13.1 QB ARG 46 - H LEU 368 far 0 76 0 - 9.2-18.8 HB3 GLU 113 - H LEU 368 far 0 60 0 - 9.3-20.3 HB3 GLU 113 - H LEU 68 far 0 60 0 - 9.3-18.3 HG LEU 122 - H ALA 416 far 0 64 0 - 9.7-17.7 QB ARG 123 - H ALA 116 far 0 42 0 - 9.9-12.5 Violated in 1 structures by 0.01 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.54 A increased from 3.82 A): 2 out of 19 assignments used, quality = 0.76: HA GLU 113 + H ALA 116 OK 65 65 100 100 3.5-4.5 575/533=67, 2.9/544=53, 1623/2.9=53, 3824=39...(14) HA ARG 66 + H LEU 68 OK 31 44 75 95 3.8-5.5 3.6/217=50, 2446=35, 8158/4.6=26, 5.3/976=26...(12) HA ARG 48 - H LEU 368 far 10 68 15 - 4.3-19.4 HA GLU 113 - H ALA 416 far 3 65 5 - 4.8-12.5 HD3 PRO 58 - H ALA 416 far 0 97 0 - 5.7-12.5 HA GLU 81 - H LEU 368 far 0 69 0 - 6.0-19.0 HA VAL 104 - H ALA 116 far 0 63 0 - 6.5-8.8 HD3 PRO 58 - H ALA 116 far 0 97 0 - 6.6-9.8 HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.7-7.3 HA ARG 48 - H LEU 68 far 0 68 0 - 7.4-8.9 HD2 PRO 97 - H ALA 416 far 0 99 0 - 7.5-15.2 HD3 PRO 112 - H ALA 416 far 0 85 0 - 7.6-15.4 HA GLU 81 - H LEU 68 far 0 69 0 - 8.0-17.2 HA VAL 104 - H ALA 416 far 0 63 0 - 8.0-18.1 HA2 GLY 110 - H ALA 116 far 0 99 0 - 8.6-10.2 HD2 PRO 97 - H ALA 116 far 0 99 0 - 8.6-12.0 HD3 PRO 98 - H ALA 416 far 0 97 0 - 8.8-20.1 HA ARG 66 - H LEU 368 far 0 44 0 - 9.2-13.4 HA GLU 113 - H LEU 68 far 0 40 0 - 9.7-16.3 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 29 assignments used, quality = 0.62: QB GLU 67 + H LEU 68 OK 40 46 100 88 2.2-3.3 4.0=58, 3.3/217=31, 2.5/2476=24, 2.5/2477=21...(8) QB GLN 59 + H ALA 116 OK 36 96 43 89 3.3-8.6 8137/2.9=46, 2211=27, 2.5/2209=14, ~2197=14...(18) HB3 PRO 58 - H ALA 116 poor 15 76 20 - 3.5-6.4 QB GLN 59 - H ALA 416 far 5 96 5 - 3.0-10.3 HB2 LEU 118 - H ALA 116 far 0 76 0 - 4.0-7.4 HB2 GLU 60 - H ALA 416 far 0 63 0 - 4.0-14.4 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.3-6.0 QB GLU 114 - H ALA 116 far 0 90 0 - 4.4-5.0 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.1-7.2 QB GLN 105 - H ALA 416 far 0 100 0 - 5.9-18.5 HB3 PRO 58 - H ALA 416 far 0 76 0 - 5.9-9.0 QB GLU 114 - H ALA 416 far 0 90 0 - 6.0-15.3 HG2 PRO 109 - H ALA 416 far 0 99 0 - 6.8-18.3 QB GLU 67 - H LEU 368 far 0 46 0 - 7.0-14.7 QB GLU 85 - H LEU 368 far 0 44 0 - 7.1-15.6 QB PRO 75 - H LEU 368 far 0 68 0 - 7.5-19.0 QB GLN 105 - H ALA 116 far 0 100 0 - 7.5-11.8 HB2 PRO 112 - H ALA 416 far 0 100 0 - 7.7-11.6 HB2 PRO 112 - H LEU 68 far 0 72 0 - 8.5-12.7 HB2 GLU 60 - H ALA 116 far 0 63 0 - 8.8-12.0 HG3 PRO 97 - H ALA 416 far 0 100 0 - 9.0-15.9 QB GLU 85 - H ALA 116 far 0 71 0 - 9.0-12.1 QB GLU 85 - H LEU 68 far 0 44 0 - 9.0-13.3 HB2 LEU 118 - H ALA 416 far 0 76 0 - 9.0-16.7 HB3 PRO 38 - H LEU 68 far 0 56 0 - 9.6-14.7 HG3 PRO 97 - H ALA 116 far 0 100 0 - 9.7-13.5 HB2 PRO 112 - H LEU 368 far 0 72 0 - 9.8-15.8 QB GLU 85 - H ALA 416 far 0 71 0 - 9.8-17.1 HG3 PRO 98 - H ALA 416 far 0 100 0 - 9.9-22.7 Violated in 1 structures by 0.01 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 = 1.00: QD2 LEU 62 + H ALA 116 OK 100 100 100 100 4.0-5.3 2.1/978=69, 1618/2.9=69, 3886/3.0=64, ~1619=63...(17) QD2 LEU 62 - H ALA 416 far 10 100 10 - 5.1-8.1 HB3 ARG 44 - H LEU 368 far 3 62 5 - 6.1-19.6 QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.5-10.1 QD2 LEU 62 - H LEU 68 far 0 71 0 - 6.9-8.6 HB3 ARG 44 - H LEU 68 far 0 62 0 - 7.1-10.3 QD1 LEU 73 - H LEU 368 far 0 72 0 - 7.3-12.0 QD2 LEU 62 - H LEU 368 far 0 71 0 - 7.8-11.7 Violated in 5 structures by 0.06 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 5.00 A increased from 4.44 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 62 + H ALA 116 OK 96 96 100 100 2.3-5.3 1619/2.9=79, 8310/565=71, 2.1/977=66, 1299/533=63...(22) QD1 LEU 62 + H ALA 416 OK 26 96 38 71 4.4-7.1 8301/2.9=19, 3885/3.0=13, ~1618=12, 2305=10...(15) QD1 LEU 62 - H LEU 368 far 0 65 0 - 8.4-12.2 QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 1 out of 17 assignments used, quality = 0.34: QD2 LEU 89 + H ALA 116 OK 34 90 40 95 3.4-6.0 1680/982=70, 1287/565=55, 3744/3805=36, 3198=24...(6) QD2 LEU 89 - H ALA 416 far 5 90 5 - 3.1-13.6 QD1 LEU 65 - H LEU 68 far 2 72 3 - 4.9-6.8 QD1 LEU 87 - H LEU 368 far 2 62 3 - 4.8-11.5 QD1 LEU 84 - H LEU 368 far 0 62 0 - 6.1-12.1 QD1 LEU 87 - H LEU 68 far 0 62 0 - 6.1-8.9 QD1 LEU 84 - H LEU 68 far 0 62 0 - 6.2-9.3 QD2 LEU 45 - H LEU 368 far 0 46 0 - 6.2-21.2 QD1 LEU 65 - H ALA 116 far 0 100 0 - 6.3-8.3 QD1 LEU 65 - H ALA 416 far 0 100 0 - 6.9-11.1 QD1 LEU 65 - H LEU 368 far 0 72 0 - 7.7-11.8 QD2 LEU 45 - H LEU 68 far 0 46 0 - 8.3-11.4 QD1 LEU 87 - H ALA 116 far 0 93 0 - 9.3-14.1 QD1 LEU 87 - H ALA 416 far 0 93 0 - 9.4-14.9 QD2 LEU 89 - H LEU 68 far 0 59 0 - 9.9-11.9 Violated in 19 structures by 1.20 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 12 assignments used, quality = 0.75: QD2 LEU 68 + H LEU 68 OK 66 66 100 99 2.1-4.0 809/2.9=73, 2534=66, 2.1/2514=49, 2535/4.6=37...(10) QG2 VAL 119 + H ALA 116 OK 27 100 30 90 3.6-6.5 1759/3.0=37, ~3959=25, 3977/964=23, ~3883=22...(16) QD2 LEU 87 - H LEU 68 far 0 51 0 - 4.5-8.6 QD2 LEU 87 - H LEU 368 far 0 51 0 - 4.6-10.5 QG2 VAL 119 - H ALA 416 far 0 100 0 - 5.1-10.1 HG LEU 65 - H LEU 68 far 0 72 0 - 5.4-6.6 HG LEU 65 - H LEU 368 far 0 72 0 - 7.9-13.2 HG LEU 65 - H ALA 116 far 0 100 0 - 8.9-11.7 QD2 LEU 68 - H LEU 368 far 0 66 0 - 9.2-14.2 QD2 LEU 87 - H ALA 416 far 0 81 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 2.9=100 QB ALA 116 - H ALA 416 far 0 100 0 - 4.3-7.9 HG3 GLN 91 - H LEU 68 far 0 38 0 - 5.0-11.8 HG3 GLN 91 - H LEU 368 far 0 38 0 - 5.1-15.6 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.0-11.3 HB2 LEU 73 - H LEU 368 far 0 70 0 - 8.3-17.2 HG3 GLN 91 - H ALA 416 far 0 63 0 - 8.5-16.0 HG3 GLN 91 - H ALA 116 far 0 63 0 - 9.1-13.3 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 2.1-2.8 1691=88, 2.9/565=53, 1295/533=29, 1680/979=28...(18) HG LEU 62 - H ALA 116 far 17 99 18 - 3.2-7.8 QB ALA 115 - H ALA 416 far 0 100 0 - 4.1-11.5 HG LEU 62 - H ALA 416 far 0 99 0 - 6.6-10.1 HB3 LEU 45 - H LEU 368 far 0 66 0 - 7.2-25.0 HG LEU 62 - H LEU 368 far 0 69 0 - 8.3-16.2 HG LEU 62 - H LEU 68 far 0 69 0 - 9.7-11.2 Violated in 2 structures by 0.02 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 18 assignments used, quality = 0.85: HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.2-3.6 3.7=100 QB ALA 117 + H ALA 116 OK 54 100 55 98 3.7-4.5 1695/533=73, 1693=36, 4.5/1662=30, ~1624=28...(13) HB2 LEU 96 - H ALA 416 far 6 83 8 - 3.6-15.3 QB ALA 117 - H ALA 416 far 5 100 5 - 3.3-11.9 HB2 ARG 44 - H LEU 368 far 0 49 0 - 4.6-21.2 HG3 ARG 70 - H LEU 68 far 0 71 0 - 4.7-8.2 QB ALA 63 - H ALA 416 far 0 71 0 - 4.7-12.5 QB ALA 63 - H LEU 368 far 0 44 0 - 5.7-14.8 QB ALA 63 - H LEU 68 far 0 44 0 - 6.0-7.3 HB2 LEU 96 - H ALA 116 far 0 83 0 - 6.3-10.1 QB ALA 63 - H ALA 116 far 0 71 0 - 6.8-11.2 HB3 LYS 80 - H LEU 368 far 0 42 0 - 7.3-20.2 HB2 ARG 44 - H LEU 68 far 0 49 0 - 7.5-11.2 HB3 LYS 80 - H LEU 68 far 0 42 0 - 7.8-16.4 HB3 LEU 68 - H LEU 368 far 0 68 0 - 8.7-16.5 HG3 ARG 70 - H LEU 368 far 0 71 0 - 9.7-17.9 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 6 assignments used, quality = 0.95: HB2 CYS 69 + H CYS 69 OK 95 96 100 100 2.2-3.6 2552=84, 1.8/986=80, 4.7/198=37, 2546/8158=25...(10) HD3 ARG 44 - H CYS 369 far 0 85 0 - 4.7-18.6 HD3 ARG 44 - H CYS 69 far 0 85 0 - 6.3-9.5 HB2 CYS 69 - H CYS 369 far 0 96 0 - 6.6-11.1 HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.9-9.3 HG2 MET 83 - H CYS 69 far 0 99 0 - 9.8-12.2 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 4 assignments used, quality = 0.98: HB3 CYS 69 + H CYS 69 OK 98 99 100 99 2.1-3.5 2545=72, 1.8/984=66, 4.7/198=32, 311/91=31...(10) HB3 CYS 69 - H CYS 369 far 0 99 0 - 7.4-11.8 HG2 PRO 112 - H CYS 69 far 0 78 0 - 8.6-11.3 HG2 PRO 112 - H CYS 369 far 0 78 0 - 10.0-16.5 Violated in 1 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.98 A increased from 3.75 A): 1 out of 12 assignments used, quality = 0.57: HB2 LEU 68 + H CYS 69 OK 57 57 100 100 2.3-4.0 4.1=94, 3.7/959=59, 3.1/2535=50, 6.0/986=27...(11) QB GLU 67 - H CYS 69 poor 19 97 20 - 4.4-5.1 QB GLU 67 - H CYS 369 far 0 97 0 - 4.7-14.7 QB GLN 71 - H CYS 69 far 0 99 0 - 4.8-6.4 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.4-8.1 QG GLU 90 - H CYS 369 far 0 99 0 - 6.6-17.3 QB GLU 85 - H CYS 69 far 0 97 0 - 8.3-11.2 QB GLU 85 - H CYS 369 far 0 97 0 - 8.4-14.0 QG GLU 90 - H CYS 69 far 0 99 0 - 8.6-10.3 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.1-10.7 QB GLN 71 - H CYS 369 far 0 99 0 - 9.3-13.7 HB3 GLN 64 - H CYS 369 far 0 99 0 - 9.9-15.8 Violated in 1 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.87: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.3-3.6 3.5=100 HD3 ARG 70 + H ARG 70 OK 60 78 78 100 2.3-4.7 3.2/989=70, 3.0/2607=49, 2597=39, 273/222=37...(14) HD3 ARG 70 - H ARG 370 far 2 78 3 - 3.6-13.9 HA CYS 69 - H ARG 370 far 0 68 0 - 6.7-14.1 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 2.0-2.8 3.3=88, 276/222=36, 2.5/2607=31, 3.2/2597=23...(16) QG PRO 75 - H ARG 370 far 0 98 0 - 4.1-14.7 QB ARG 70 - H ARG 370 far 0 89 0 - 4.8-11.5 QG PRO 75 - H ARG 70 far 0 98 0 - 6.2-8.1 QB GLU 76 - H ARG 70 far 0 100 0 - 7.4-11.0 HB2 GLU 81 - H ARG 70 far 0 87 0 - 7.6-14.1 QB GLU 76 - H ARG 370 far 0 100 0 - 8.3-13.0 QB GLN 82 - H ARG 70 far 0 100 0 - 8.9-12.0 HB2 GLU 81 - H ARG 370 far 0 87 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.53 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 2.7-4.9 2996/3.0=83, 8321=75, 2574/2607=50, 2.3/8249=45...(13) QD1 LEU 87 + H ARG 70 OK 42 100 53 79 1.8-6.6 3117/8249=24, 2560/2544=21, 3094/136=20, 2563/4.7=16...(10) ?HB3 LEU 73 + H ARG 70 OK 26 95 45 60 4.3-6.2 2556/3.5=28, 209/136=25, 2563/4.7=15, 2560/2544=13 QD1 LEU 87 - H ARG 370 poor 9 100 43 21 2.1-10.0 3117/8249=15, 2573/3.3=2, 3095/195=1, 2572/5.0=1 QD1 LEU 84 - H ARG 370 far 5 100 5 - 4.2-9.2 QD1 LEU 65 - H ARG 70 far 0 95 0 - 5.6-8.2 QD1 LEU 65 - H ARG 370 far 0 95 0 - 7.6-12.4 QD2 LEU 45 - H ARG 70 far 0 97 0 - 9.3-12.4 QD2 LEU 45 - H ARG 370 far 0 97 0 - 9.7-20.8 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 = 0.42: ?HB3 LEU 73 + H ARG 70 OK 42 100 43 100 4.3-6.2 2555/3.5=85, 8275/2544=78, 2564/4.7=67, 208/136=63...(8) QD2 LEU 68 - H ARG 70 far 4 73 5 - 4.7-6.6 Violated in 19 structures by 0.69 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 = 0.99: QG2 VAL 88 + H ARG 70 OK 99 100 100 99 3.9-5.2 8235/194=83, 2557/2544=48, 3165/97=46, 2561/4.7=41...(8) ?HB3 LEU 73 + H ARG 70 OK 58 99 85 69 4.3-6.2 2554/3.5=40, 2561/4.7=31, 2557/2544=23 ?HB3 LEU 73 - H ARG 370 far 7 99 8 - 5.3-14.9 QG2 VAL 88 - H ARG 370 far 2 100 3 - 5.7-9.7 Violated in 0 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 5.50 A increased from 4.89 A): 1 out of 5 assignments used, quality = 1.00: HB3 TRP 72 + H ARG 74 OK 100 100 100 100 4.7-5.7 750/290=89, 228/291=81, 1.8/2647=81, 2642=60...(11) HD3 ARG 78 - H ARG 74 far 17 100 18 - 4.9-9.3 HB3 TRP 72 - H ARG 374 far 0 100 0 - 7.8-15.4 HB2 ASP 37 - H ARG 74 far 0 71 0 - 7.9-10.5 HD3 ARG 78 - H ARG 374 far 0 100 0 - 8.3-16.1 Violated in 1 structures by 0.01 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 4.15 A increased from 3.50 A): 3 out of 8 assignments used, quality = 0.99: QD ARG 74 + H ARG 74 OK 95 98 98 99 2.7-4.6 1270/3.9=62, 2653/3.0=60, 5.1=55, ~1265=45...(16) HD3 PRO 75 + H ARG 74 OK 64 68 95 99 2.1-4.0 2704=68, 1.8/2706=64, 2688/314=34, 2703/290=28...(20) HD2 ARG 70 + H ARG 74 OK 25 73 35 96 3.3-6.2 3.0/3659=53, 1.8/2605=42, 5.2/314=38, 3.0/2604=36...(11) HD3 PRO 75 - H ARG 374 far 3 68 5 - 4.0-14.1 HD2 ARG 70 - H ARG 374 far 2 73 3 - 2.9-15.1 HD2 ARG 44 - H ARG 374 far 0 81 0 - 6.1-20.4 HD2 ARG 44 - H ARG 74 far 0 81 0 - 7.3-11.4 QD ARG 74 - H ARG 374 far 0 98 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.76 A increased from 4.01 A): 4 out of 8 assignments used, quality = 0.97: QB ARG 70 + H ARG 74 OK 89 89 100 100 3.3-4.8 2.5/314=87, 2.5/3659=74, 2.5/2604=52, 3.2/2606=51...(16) QG PRO 75 + H ARG 74 OK 37 98 38 100 3.8-5.7 2.2/2704=87, 2.2/2706=77, 6.1=47, 4.8/292=40...(13) QB GLU 76 + H ARG 74 OK 32 100 35 91 3.7-7.4 3.1/292=52, 5.6/1739=38, 7.1/2704=28, 7.1/2706=27...(7) QG PRO 75 + H ARG 374 OK 30 98 45 69 2.5-14.2 3264/4.6=58, 1731/1739=11, 3263/5.5=11, 8.0/1929=5 QB GLU 76 - H ARG 374 far 2 100 3 - 5.1-11.0 QB ARG 70 - H ARG 374 far 0 89 0 - 5.5-12.9 QB GLN 82 - H ARG 74 far 0 100 0 - 7.6-10.9 HB2 GLU 81 - H ARG 74 far 0 87 0 - 9.6-13.0 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 17 assignments used, quality = 1.00: QE MET 83 + H ARG 74 OK 97 100 100 98 2.9-4.4 1635/5.0=43, 2937/1001=41, 2648/3.6=39, 8122/5.4=39...(12) HG2 ARG 70 + H ARG 74 OK 68 71 98 98 2.7-4.6 3659=68, 3.9/314=51, 1.8/2604=37, 3.0/2606=37...(11) HB3 ARG 74 + H ARG 74 OK 63 63 100 100 2.3-4.0 3.9=100 HG2 ARG 70 - H ARG 374 far 4 71 5 - 4.4-14.5 QB LEU 84 - H ARG 74 far 0 93 0 - 4.9-7.5 QD LYS 80 - H ARG 74 far 0 63 0 - 5.6-9.2 HG2 ARG 78 - H ARG 74 far 0 100 0 - 6.4-10.1 HB3 ARG 74 - H ARG 374 far 0 63 0 - 6.6-13.3 QE MET 83 - H ARG 374 far 0 100 0 - 7.0-9.9 QD LYS 80 - H ARG 374 far 0 63 0 - 7.5-15.1 QB LEU 84 - H ARG 374 far 0 93 0 - 7.9-10.1 HB3 GLU 41 - H ARG 374 far 0 68 0 - 8.7-22.7 HB2 LEU 86 - H ARG 374 far 0 100 0 - 8.8-16.9 HB2 LEU 86 - H ARG 74 far 0 100 0 - 9.6-11.9 QB ARG 48 - H ARG 374 far 0 95 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 4.11 A increased from 3.29 A): 0 out of 7 assignments used, quality = 0.00: HG3 ARG 70 - H ARG 74 far 14 90 15 - 4.0-5.8 ?HB3 LEU 73 - H ARG 74 lone 9 56 100 16 2.9-4.3 213/314=15 HG3 ARG 70 - H ARG 374 far 2 90 3 - 4.5-15.9 HB3 ARG 78 - H ARG 74 far 0 90 0 - 5.8-7.5 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.4-10.1 HB3 ARG 78 - H ARG 374 far 0 90 0 - 9.2-13.3 Violated in 1 structures by 0.01 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 2.8-4.2 1.8/997=81, 4.6=79, 4.0/290=59, 3.1/1001=51...(15) ?HB3 LEU 73 + H ARG 74 OK 83 91 100 91 2.9-4.3 752/290=39, 235/3.6=37, 1781/1001=32, 1920/5.0=32...(8) HB2 LEU 73 - H ARG 374 far 0 99 0 - 5.5-12.2 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 = 0.99: ?HB3 LEU 73 + H ARG 74 OK 99 100 100 99 2.9-4.3 1900/4.6=61, 2649/3.6=59, 1906/290=55, 1894/1001=46...(9) QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.7-9.5 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 3.0-4.6 5.0=89, 3.1/997=76, 106/290=69, 2.1/1002=54...(18) QD2 LEU 73 - H ARG 374 far 2 100 3 - 4.5-9.6 Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 73 + H ARG 74 OK 97 99 98 100 1.3-5.3 5.0=84, 1928/290=75, 3.1/997=74, 2.1/1001=74...(19) ?HB3 LEU 73 + H ARG 74 OK 23 39 100 60 2.9-4.3 755/290=21, 237/3.6=18, 1777/1001=16, 1915/5.4=10...(6) QD1 LEU 73 - H ARG 374 poor 19 99 43 46 3.8-7.9 1930/5.2=22, 1929=18, 2997/3026=11, 8.0/995=3 HB3 ARG 44 - H ARG 74 far 0 81 0 - 6.5-8.8 HB3 ARG 44 - H ARG 374 far 0 81 0 - 7.7-17.6 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 9 assignments used, quality = 0.98: ?HB3 LEU 73 + H ARG 74 OK 88 97 100 91 2.9-4.3 2636/2647=39, 754/290=36, 236/3.6=31, 2634/993=29...(7) QD1 LEU 84 + H ARG 74 OK 61 63 100 98 2.3-4.4 8315/2704=38, 2996/314=37, 2683/2706=32, 3026=28...(16) HG LEU 73 + H ARG 74 OK 58 73 80 99 1.9-4.7 3.0/997=61, 2.1/1001=56, 5.4=45, 2.1/1002=40...(14) QD1 LEU 87 - H ARG 74 poor 11 63 33 53 3.5-6.8 3115/5.0=29, 3133/1001=18, 1933/4.6=12, 8270/1929=5...(6) HG LEU 73 - H ARG 374 far 0 73 0 - 5.0-11.3 QD1 LEU 87 - H ARG 374 far 0 63 0 - 5.1-10.5 QD1 LEU 84 - H ARG 374 far 0 63 0 - 5.4-9.0 QD1 LEU 65 - H ARG 74 far 0 93 0 - 9.5-11.6 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 = 0.96: QG2 VAL 77 + H ARG 74 OK 89 100 98 92 2.8-4.6 1739=75, 1735/2706=25, 1741/305=24, 2694/5.9=16...(8) QG1 VAL 77 + H ARG 74 OK 60 96 78 81 3.8-4.9 2.1/1739=63, 2770/305=21, 8198/4.3=12, 8196/1929=11...(7) QD2 LEU 86 - H ARG 74 far 0 100 0 - 5.3-8.3 QG1 VAL 77 - H ARG 374 far 0 96 0 - 5.3-9.7 QG2 VAL 77 - H ARG 374 far 0 100 0 - 6.4-10.7 QD2 LEU 86 - H ARG 374 far 0 100 0 - 6.9-11.6 QG1 VAL 88 - H ARG 74 far 0 90 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 1.8-4.0 1.8/1011=78, 2737=69, 2748/3.0=64, 5.0/294=44...(10) HG2 GLU 76 - H GLU 376 far 0 97 0 - 5.1-9.7 Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.79 A increased from 4.03 A): 4 out of 8 assignments used, quality = 1.00: QG1 VAL 77 + H GLU 76 OK 100 100 100 100 2.8-4.9 4.0/294=76, 2779/1005=67, 2770=60, 2.1/1741=57...(14) QG2 VAL 77 + H GLU 76 OK 96 96 100 100 2.9-4.6 1737/294=84, 1741=72, 1738/306=60, 2.1/2770=50...(14) QG1 VAL 77 + H GLU 376 OK 38 100 53 73 1.6-10.4 2770=22, 2.1/1741=19, 8196/8.8=16, ~1731=15...(11) QG2 VAL 77 + H GLU 376 OK 33 96 48 72 2.3-11.6 1741=24, 1731/3.4=23, 2.1/2770=18, 1736/2.9=14...(9) QD2 LEU 86 - H GLU 376 far 0 99 0 - 7.5-13.7 QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.5-10.5 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 4.4-5.8 3007/3.5=86, 3006/310=79, 2697/3.9=75, 8315/2705=68...(6) ?HB3 LEU 73 - H GLU 376 far 2 96 3 - 5.8-15.6 QD1 LEU 87 - H GLU 376 far 0 99 0 - 6.8-13.3 QD1 LEU 84 - H GLU 376 far 0 99 0 - 6.9-9.7 QD1 LEU 87 - H GLU 76 far 0 99 0 - 7.0-9.6 Violated in 4 structures by 0.07 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 9 assignments used, quality = 0.00: HG3 ARG 70 + H GLU 376 far 2 87 3 - 4.7-13.9 HG3 ARG 70 + H GLU 76 far 2 87 3 - 5.1-7.5 HB3 ARG 78 + H GLU 376 far 0 87 0 - 5.2-14.5 HB3 ARG 78 + H GLU 76 far 0 87 0 - 6.1-7.3 HB3 LYS 80 + H GLU 76 far 0 96 0 - 6.8-8.3 HB3 LYS 80 + H GLU 376 far 0 96 0 - 8.6-14.3 HB2 ARG 44 + H GLU 376 far 0 99 0 - 9.3-21.6 Violated in 20 structures by 0.83 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 6 assignments used, quality = 0.95: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.0-2.8 3.1=100 QG PRO 75 + H GLU 76 OK 64 76 100 84 1.9-3.0 2.2/310=39, 4.8=33, 2.2/311=26, 6.1/305=12...(11) QB GLU 76 - H GLU 376 far 0 85 0 - 5.1-7.3 QG PRO 75 - H GLU 376 far 0 76 0 - 5.2-10.7 QB GLN 82 - H GLU 376 far 0 97 0 - 7.8-15.5 QB GLN 82 - H GLU 76 far 0 97 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.98: HG3 GLU 76 + H GLU 76 OK 98 100 100 99 1.6-3.6 1.8/1005=74, 2741=66, 2755/294=46, ~2748=41...(10) HG3 GLU 76 - H GLU 376 far 5 100 5 - 4.3-9.4 HG2 PRO 40 - H GLU 376 far 0 78 0 - 5.5-21.3 HG2 PRO 40 - H GLU 76 far 0 78 0 - 8.2-13.3 HG2 GLU 41 - H GLU 376 far 0 65 0 - 8.9-24.6 HB2 PRO 38 - H GLU 76 far 0 78 0 - 9.8-18.3 Violated in 0 structures by 0.00 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 = 0.92: HB3 ARG 74 + H GLU 76 OK 85 100 100 85 2.4-3.9 4.8/310=37, 3.9/305=34, 4.8/2705=29, 5.9/2719=26...(6) QE MET 83 + H GLU 76 OK 49 76 85 76 2.7-4.7 1643/3.5=46, 1636/1008=29, 1647/306=16, 1641/5.6=9...(9) HB3 ARG 74 - H GLU 376 far 5 100 5 - 2.6-11.3 HG2 ARG 78 - H GLU 376 far 0 63 0 - 4.8-15.2 QE MET 83 - H GLU 376 far 0 76 0 - 5.4-9.7 HG LEU 84 - H GLU 76 far 0 78 0 - 6.0-8.7 HG2 ARG 78 - H GLU 76 far 0 63 0 - 6.5-9.2 HG LEU 87 - H GLU 376 far 0 96 0 - 8.6-15.2 HG LEU 86 - H GLU 376 far 0 98 0 - 9.0-18.5 HB3 GLU 41 - H GLU 376 far 0 100 0 - 9.2-25.1 HG LEU 87 - H GLU 76 far 0 96 0 - 9.3-11.3 HG LEU 84 - H GLU 376 far 0 78 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 + H GLU 76 far 0 100 0 - 5.3-7.6 HB2 LYS 80 + H GLU 376 far 0 100 0 - 8.4-13.5 QB ARG 66 + H GLU 76 far 0 97 0 - 9.5-12.3 Violated in 20 structures by 2.16 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 2.0-3.9 1.8/2755=63, 5.0=59, 2779/4.0=55, 5.0/294=46...(10) HG2 GLU 76 - H VAL 377 far 0 57 0 - 5.9-9.2 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 3.4-3.9 4.0=97, 2.1/1737=87, 2.1/2763=65, 2759/295=55...(14) HB VAL 77 - H VAL 377 far 2 98 3 - 4.0-12.3 HB2 MET 83 - H VAL 77 far 0 83 0 - 5.3-6.8 HB2 MET 83 - H VAL 377 far 0 83 0 - 7.7-11.8 HG3 GLU 81 - H VAL 377 far 0 83 0 - 8.8-17.7 HG3 GLU 81 - H VAL 77 far 0 83 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 4.15 A increased from 3.69 A): 2 out of 9 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 3.1-4.0 4.0=100 QG PRO 75 + H VAL 77 OK 56 98 65 88 4.3-5.0 4.8/294=48, 2.2/304=42, 3286=22, 7.5/1015=16...(7) QB GLU 76 - H VAL 377 poor 9 100 28 33 4.1-8.8 1731/1737=20, 2756=8, 3146/4.0=4, 5.6/2763=3 QG PRO 75 - H VAL 377 poor 7 98 30 22 3.9-12.4 1731/1737=13, 3286=3, 5.9/2756=3, 3146/4.0=3 QB ARG 70 - H VAL 377 far 0 89 0 - 6.1-13.7 QB ARG 70 - H VAL 77 far 0 89 0 - 6.8-8.9 QB GLN 82 - H VAL 77 far 0 100 0 - 6.8-10.6 QB GLN 82 - H VAL 377 far 0 100 0 - 8.8-15.4 HB2 GLU 81 - H VAL 377 far 0 87 0 - 9.5-17.9 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 12 assignments used, quality = 0.56: QE MET 83 + H VAL 77 OK 56 71 100 80 1.7-3.4 1025/295=43, 1730/1737=41, 1643/6.4=13, 1645/7.4=8...(9) HG2 ARG 78 - H VAL 77 far 8 83 10 - 4.0-6.9 QD LYS 80 - H VAL 77 far 5 99 5 - 4.0-7.6 QD LYS 80 - H VAL 377 far 0 99 0 - 4.5-13.1 HG2 ARG 78 - H VAL 377 far 0 83 0 - 5.6-12.8 HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.2-9.6 HG2 ARG 70 - H VAL 377 far 0 100 0 - 6.9-14.5 QE MET 83 - H VAL 377 far 0 71 0 - 6.9-8.7 QB LEU 84 - H VAL 77 far 0 99 0 - 7.9-9.4 QB LEU 84 - H VAL 377 far 0 99 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 78 + H VAL 77 poor 20 100 20 - 4.3-5.2 HG3 ARG 70 + H VAL 377 far 0 100 0 - 6.1-16.1 HB3 ARG 78 + H VAL 377 far 0 100 0 - 6.6-12.6 HG3 ARG 70 + H VAL 77 far 0 100 0 - 7.1-9.4 Violated in 20 structures by 0.65 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.16 A increased from 4.59 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 2.6-5.6 3.5/1026=86, 2835=80, 273/2.9=74, 3.0/2831=74...(14) HE2 LYS 80 - H ARG 78 far 7 93 8 - 4.5-9.0 HD2 ARG 78 - H ARG 378 far 0 100 0 - 5.9-15.1 HE2 LYS 80 - H ARG 378 far 0 93 0 - 6.0-16.3 Violated in 5 structures by 0.05 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.50 A increased from 4.74 A): 1 out of 4 assignments used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 3.8-5.7 2837=95, 3.5/1026=92, 1.8/1020=89, 3.0/2831=80...(13) HD3 ARG 78 - H ARG 378 far 17 100 18 - 4.6-14.6 HB3 TRP 72 - H ARG 78 far 0 100 0 - 9.1-11.6 HB2 ASP 37 - H ARG 78 far 0 71 0 - 9.8-14.2 Violated in 4 structures by 0.01 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 5.50 A increased from 4.69 A): 1 out of 3 assignments used, quality = 0.99: HG2 MET 83 + H ARG 78 OK 99 100 100 99 3.6-5.9 2946/4.1=77, 3.3/1025=65, 2780/4.1=63, 2983=48...(7) HG2 MET 83 - H ARG 378 far 0 100 0 - 7.1-14.9 HB2 CYS 69 - H ARG 78 far 0 100 0 - 8.9-11.5 Violated in 9 structures by 0.07 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 5.50 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, 2779/4.3=60, 3.9/300=60...(8) HG2 GLU 76 - H ARG 378 far 0 100 0 - 6.7-10.7 HG2 GLU 81 - H ARG 78 far 0 68 0 - 8.1-10.3 HG2 GLU 81 - H ARG 378 far 0 68 0 - 9.0-18.5 HG2 GLU 85 - H ARG 78 far 0 100 0 - 9.1-11.3 Violated in 15 structures by 0.11 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.13 A increased from 3.67 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 3.1-4.2 2759=100, 2.1/1738=80, 4.0/295=65, 2.1/2764=61...(15) HB VAL 77 - H ARG 378 far 0 100 0 - 4.8-12.6 Violated in 1 structures by 0.01 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 12 assignments used, quality = 0.77: QE MET 83 + H ARG 78 OK 67 71 100 95 1.4-2.3 1018/295=46, 1645/1026=30, 1730/1738=29, 1647=22...(18) HG2 ARG 78 + H ARG 78 OK 31 83 40 95 2.8-5.2 2.9/1026=49, 1.8/2831=34, 4.9=29, 3.0/1020=24...(12) QD LYS 80 - H ARG 378 far 2 99 3 - 3.6-13.6 QD LYS 80 - H ARG 78 far 2 99 3 - 3.7-7.1 HG2 ARG 78 - H ARG 378 far 0 83 0 - 6.1-13.3 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.1-9.8 QE MET 83 - H ARG 378 far 0 71 0 - 7.3-9.9 HG2 ARG 70 - H ARG 378 far 0 100 0 - 7.4-15.7 QB LEU 84 - H ARG 78 far 0 99 0 - 7.9-9.0 QB LEU 84 - H ARG 378 far 0 99 0 - 8.9-13.4 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 2.6-3.3 4.1=63, 1729/1738=40, 2.9/2831=35, 2776/2759=32...(14) HB3 LYS 80 - H ARG 378 far 0 68 0 - 6.0-16.4 HG3 ARG 70 - H ARG 378 far 0 100 0 - 6.5-17.2 HB3 LYS 80 - H ARG 78 far 0 68 0 - 7.0-8.0 HB3 ARG 78 - H ARG 378 far 0 100 0 - 7.0-13.7 HG3 ARG 70 - H ARG 78 far 0 100 0 - 8.0-10.4 Violated in 0 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 1.7-2.2 1738=84, 1737/295=57, 2.1/2759=46, 2.1/2764=39...(17) QG1 VAL 77 + H ARG 78 OK 66 96 70 99 2.9-4.2 2.1/1738=58, 4.3=47, 2.1/2759=46, 672/3.6=46...(17) QG1 VAL 77 - H ARG 378 far 2 96 3 - 3.9-9.4 QG2 VAL 77 - H ARG 378 far 0 100 0 - 4.9-9.8 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.0-8.6 QD2 LEU 86 - H ARG 378 far 0 100 0 - 8.6-12.6 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 1.5-2.5 1737=88, 2.1/1016=39, 2.1/2763=38, 1738/295=38...(19) QG1 VAL 77 + H VAL 77 OK 93 96 100 97 2.1-3.5 2.1/1737=58, 672/2.9=45, 2763=42, 2.1/1016=39...(12) QG1 VAL 77 - H VAL 377 far 2 96 3 - 3.5-8.9 QG2 VAL 77 - H VAL 377 far 0 100 0 - 3.9-9.8 QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.0-9.5 QD2 LEU 86 - H VAL 377 far 0 100 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 1.6-4.4 3.5/1035=74, 1.8/1030=67, 3.0/2830=65, 2839=57...(12) HE2 LYS 80 - H SER 79 far 14 93 15 - 4.2-7.9 HE2 LYS 80 - H SER 379 far 7 93 8 - 4.6-19.0 HD2 ARG 78 - H SER 379 far 0 100 0 - 5.8-18.9 Violated in 2 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 2.1-5.1 1.8/1029=90, 3.5/1035=84, 3.0/2830=75, 2838=74...(11) HD3 ARG 78 - H SER 379 far 2 96 3 - 5.4-17.4 QB PRO 40 - H SER 79 far 0 73 0 - 8.4-10.6 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 = 0.48: QG GLN 82 + H SER 79 OK 48 63 98 79 2.7-4.9 2934=54, 4.3/320=42, 8.0/1034=13, 1354/3.7=8 QG GLN 82 - H SER 379 far 0 63 0 - 9.4-18.8 Violated in 4 structures by 0.05 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 76 + H SER 79 far 0 57 0 - 6.9-9.8 HG2 GLU 76 + H SER 379 far 0 57 0 - 8.6-13.6 Violated in 20 structures by 5.24 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 - 4.7-17.3 HB2 LYS 80 + H SER 79 far 0 81 0 - 6.1-7.4 QB ARG 66 + H SER 79 far 0 98 0 - 9.4-15.0 Violated in 20 structures by 2.28 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 91 97 98 96 1.7-3.7 1645/1035=39, 1070/349=27, 1642/1029=24, 1650/4.6=24...(16) HG2 ARG 78 + H SER 79 OK 41 99 43 98 1.3-4.5 2.9/1035=58, 2830=51, 3.8/328=47, 3.0/1029=40...(10) QD LYS 80 - H SER 379 poor 16 81 20 - 2.8-15.8 QD LYS 80 - H SER 79 far 0 81 0 - 4.3-7.2 QE MET 83 - H SER 379 far 0 97 0 - 6.8-12.9 QB LEU 84 - H SER 79 far 0 99 0 - 7.0-8.8 HG2 ARG 78 - H SER 379 far 0 99 0 - 7.1-17.3 QB LEU 84 - H SER 379 far 0 99 0 - 7.8-14.8 HG2 ARG 70 - H SER 79 far 0 87 0 - 8.0-11.9 HB2 LEU 86 - H SER 79 far 0 100 0 - 9.0-11.1 HG2 ARG 70 - H SER 379 far 0 87 0 - 9.2-17.9 HB2 LEU 86 - H SER 379 far 0 100 0 - 9.8-21.2 Violated in 0 structures by 0.00 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 7 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 1.5-3.4 3.0/328=58, 4.6=47, 2.9/2830=39, 3.5/1029=34...(10) HB3 LYS 80 - H SER 379 far 0 96 0 - 4.4-17.9 HB3 LYS 80 - H SER 79 far 0 96 0 - 6.6-7.6 HB3 ARG 78 - H SER 379 far 0 87 0 - 7.7-17.4 HG3 ARG 70 - H SER 379 far 0 87 0 - 8.6-19.2 HG3 ARG 70 - H SER 79 far 0 87 0 - 8.9-12.9 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 = 0.93: QG2 VAL 77 + H SER 79 OK 93 96 98 100 3.6-4.8 1729/1035=71, 2766=67, 1738/4.6=63, 5.7/328=49...(13) QG1 VAL 77 - H SER 79 far 7 100 8 - 3.8-7.0 QG1 VAL 77 - H SER 379 far 2 100 3 - 5.2-10.8 QD2 LEU 86 - H SER 79 far 2 99 3 - 5.2-7.3 QG2 VAL 77 - H SER 379 far 0 96 0 - 7.4-12.4 QD2 LEU 86 - H SER 379 far 0 99 0 - 8.0-14.6 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 1.8-4.5 1.8/1039=81, 2895=64, 2876/3.6=61, 3.6/1041=60...(12) HE3 LYS 80 - H LYS 380 far 0 99 0 - 6.1-18.6 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 6 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-4.0 1.8/1037=75, 285/2.9=63, 2893=60, 3.6/1041=56...(15) HD2 ARG 78 - H LYS 80 far 7 87 8 - 5.1-8.2 HD2 ARG 78 - H LYS 380 lone 2 87 25 7 1.9-17.7 2857/4.0=2, 290/4.0=2, 2856/5.0=1, 2880/5.2=1 HE2 LYS 80 - H LYS 380 far 0 100 0 - 7.9-19.1 HD2 ARG 66 - H LYS 80 far 0 99 0 - 8.9-16.8 HD2 ARG 66 - H LYS 380 far 0 99 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 14 assignments used, quality = 0.98: QD LYS 80 + H LYS 80 OK 88 93 95 100 1.5-4.6 2.5/1039=59, 5.1=59, 2.5/1041=58, 2.5/1037=57...(12) QE MET 83 + H LYS 80 OK 83 87 98 98 2.6-4.6 1639/2.9=71, 8123/1041=42, 1650=42, 1034/4.6=33...(13) HG2 ARG 78 - H LYS 380 far 7 95 8 - 3.6-17.3 HG2 ARG 78 - H LYS 80 far 0 95 0 - 4.9-8.3 QB LEU 84 - H LYS 80 far 0 100 0 - 5.5-7.4 QE MET 83 - H LYS 380 far 0 87 0 - 5.5-12.3 HG2 ARG 70 - H LYS 80 far 0 97 0 - 5.7-10.2 QD LYS 80 - H LYS 380 far 0 93 0 - 6.6-15.6 HB2 LEU 86 - H LYS 380 far 0 98 0 - 7.0-18.7 HG2 ARG 70 - H LYS 380 far 0 97 0 - 8.5-15.0 QB LEU 84 - H LYS 380 far 0 100 0 - 9.6-13.9 HB2 LEU 86 - H LYS 80 far 0 98 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.4-3.5 5.1=82, 3.6/1039=60, 3.6/1037=58, 1047/334=53...(10) HG3 LYS 80 - H LYS 380 far 0 100 0 - 8.0-15.5 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 2.4-3.5 4.0=100 HB3 ARG 78 - H LYS 80 far 11 87 13 - 4.8-6.2 HB3 ARG 78 - H LYS 380 far 9 87 10 - 3.8-16.6 HG3 ARG 70 - H LYS 80 far 0 87 0 - 5.2-11.6 HG3 ARG 70 - H LYS 380 far 0 87 0 - 6.9-15.2 HB3 LYS 80 - H LYS 380 far 0 96 0 - 7.9-17.6 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.6 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 6.9-13.7 HB2 LYS 80 - H LYS 380 far 0 99 0 - 8.2-15.9 QB ARG 66 - H LYS 380 far 0 87 0 - 9.6-14.2 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 1.6-5.0 2.5/2896=75, 4.8/1049=71, 3.6/1047=68, 4.8/1048=64...(11) HD2 ARG 78 - H GLU 381 far 17 100 18 - 3.0-18.6 HD3 ARG 66 - H GLU 81 far 0 78 0 - 6.3-16.5 HD2 ARG 78 - H GLU 81 far 0 100 0 - 6.5-9.8 HD2 ARG 66 - H GLU 81 far 0 60 0 - 6.9-16.9 HD3 ARG 66 - H GLU 381 far 0 78 0 - 7.9-16.1 HD2 ARG 66 - H GLU 381 far 0 60 0 - 8.0-17.0 HE2 LYS 80 - H GLU 381 far 0 81 0 - 8.3-20.0 Violated in 1 structures by 0.01 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.40: QD1 LEU 84 + H GLU 81 OK 40 100 40 99 4.4-5.6 2861/3.6=60, 2860/1049=49, 1636/1649=49, 1074/350=46...(7) QD1 LEU 87 - H GLU 381 far 0 100 0 - 6.5-12.0 QD1 LEU 87 - H GLU 81 far 0 100 0 - 6.9-8.8 QD1 LEU 84 - H GLU 381 far 0 100 0 - 6.9-11.4 Violated in 20 structures by 0.98 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.65 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 1.7-4.7 3.0/1049=90, 3.0/1048=81, 5.4=65, 2.5/2896=65...(15) HG3 LYS 80 - H GLU 381 far 0 99 0 - 8.9-16.6 Violated in 2 structures by 0.01 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 96 100 100 1.9-3.1 1.8/1049=89, 4.7=52, 3.0/1047=42, 4.0/334=40...(15) HB3 ARG 78 - H GLU 381 far 0 87 0 - 4.7-17.5 HG3 ARG 70 - H GLU 81 far 0 87 0 - 6.5-12.5 HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.6-8.2 HG3 ARG 70 - H GLU 381 far 0 87 0 - 7.6-15.4 HB3 LYS 80 - H GLU 381 far 0 96 0 - 8.2-18.3 HB3 LEU 68 - H GLU 381 far 0 100 0 - 9.4-22.1 Violated in 1 structures by 0.01 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.45: HB2 LYS 80 + H GLU 81 OK 45 83 58 95 2.6-4.2 1.8/1048=51, 4.7=30, 3.0/1047=27, 4.0/334=26...(16) HB2 ARG 74 - H GLU 81 far 0 63 0 - 4.7-11.9 HB2 LYS 80 - H GLU 381 far 0 83 0 - 8.6-16.6 Violated in 19 structures by 0.62 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 1 out of 9 assignments used, quality = 0.83: HB2 GLU 81 + H GLU 81 OK 83 87 100 95 2.2-3.1 1.8/2920=48, 4.0=47, 2.9/1051=41, 2.9/2912=33...(11) QB GLN 82 - H GLU 381 far 5 100 5 - 3.5-19.0 QB GLN 82 - H GLU 81 far 0 100 0 - 3.9-5.4 QG PRO 75 - H GLU 81 far 0 98 0 - 5.1-8.1 QB ARG 70 - H GLU 81 far 0 89 0 - 5.2-10.8 QB ARG 70 - H GLU 381 far 0 89 0 - 6.0-14.1 HB2 GLU 81 - H GLU 381 far 0 87 0 - 8.1-21.3 QG PRO 75 - H GLU 381 far 0 98 0 - 8.4-12.0 QB GLU 76 - H GLU 81 far 0 100 0 - 9.2-10.6 Violated in 3 structures by 0.04 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 5 assignments used, quality = 0.82: HG3 GLU 81 + H GLU 81 OK 82 83 100 99 1.8-2.4 2.9/1050=66, 1.8/2912=59, 2.9/2920=53, 2913=49...(11) HB2 MET 83 - H GLU 81 far 0 83 0 - 4.9-7.3 HB VAL 77 - H GLU 381 far 0 98 0 - 4.9-19.4 HB2 MET 83 - H GLU 381 far 0 83 0 - 6.4-15.0 HG3 GLU 81 - H GLU 381 far 0 83 0 - 8.9-21.6 Violated in 1 structures by 0.01 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 1.9-3.6 1.8/1051=75, 2912=69, 2.9/1050=68, 2.9/2920=55...(11) QG GLN 82 + H GLU 81 OK 25 83 35 87 2.7-5.7 4.4/335=40, 4.3/336=30, 7.1/1050=14, 7.1/2920=14...(12) QG GLN 82 - H GLU 381 far 0 83 0 - 4.7-18.1 HG3 GLN 71 - H GLU 381 far 0 73 0 - 7.0-21.1 HG2 GLU 81 - H GLU 381 far 0 99 0 - 8.8-21.9 Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.0-3.5 3.6=100 HA GLU 81 - H GLN 382 far 0 96 0 - 6.1-19.3 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 = 0.87: HE2 LYS 80 + H GLN 82 OK 87 95 95 97 3.7-5.5 2894/335=60, 4.8/1060=58, 285/6.4=42, 2868/8.0=29...(8) HE2 LYS 80 - H GLN 382 far 5 95 5 - 5.5-19.9 HD2 ARG 66 - H GLN 382 far 0 100 0 - 7.8-18.0 HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.0-16.8 Violated in 0 structures by 0.00 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 6 assignments used, quality = 0.73: QG GLN 82 + H GLN 82 OK 73 81 100 90 1.6-3.5 4.4=55, 4.3/338=38, 1354/3.0=20, 6.7/1061=15...(10) QG GLN 82 - H GLN 382 far 0 81 0 - 7.2-18.8 QB GLU 90 - H GLN 382 far 0 100 0 - 7.5-17.6 QB GLU 90 - H GLN 82 far 0 100 0 - 8.6-11.8 HG3 GLN 71 - H GLN 382 far 0 89 0 - 9.2-20.0 HG2 GLU 113 - H GLN 382 far 0 100 0 - 9.4-21.5 Violated in 0 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 4 assignments used, quality = 0.41: HG2 GLU 85 + H GLN 82 OK 41 85 98 49 3.4-4.2 2.5/3042=23, 3040=22, ~362=14 HG2 GLU 85 - H GLN 382 far 0 85 0 - 7.8-19.9 HG2 GLU 67 - H GLN 382 far 0 100 0 - 7.8-20.6 HG2 GLU 76 - H GLN 82 far 0 90 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 4.09 A increased from 3.85 A): 1 out of 6 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 2.1-4.0 2914=92, 2.9/1062=60, 1.8/2911=49, 2913/335=49...(11) HB2 MET 83 - H GLN 82 far 17 99 18 - 4.4-5.7 HG3 GLU 67 - H GLN 382 far 0 65 0 - 6.3-20.7 HG3 GLU 81 - H GLN 382 far 0 99 0 - 6.8-21.5 HB2 MET 83 - H GLN 382 far 0 99 0 - 7.6-15.8 HG3 GLU 113 - H GLN 382 far 0 100 0 - 9.4-21.0 Violated in 1 structures by 0.00 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 1 assignment used, quality = 0.00: HB2 ARG 74 + H GLN 82 far 0 92 0 - 5.2-11.2 Violated in 20 structures by 7.54 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 = 0.92: HB3 LYS 80 + H GLN 82 OK 92 96 98 99 4.1-5.1 1048/335=78, 4.8/1054=44, 3.0/2905=39, 6.7/1062=36...(10) HB3 ARG 78 - H GLN 82 far 7 87 8 - 5.3-6.8 HB3 LYS 80 - H GLN 382 far 0 96 0 - 5.6-18.1 HB3 ARG 78 - H GLN 382 far 0 87 0 - 7.1-17.9 HG3 ARG 70 - H GLN 82 far 0 87 0 - 7.8-12.5 HG3 ARG 70 - H GLN 382 far 0 87 0 - 8.0-17.0 Violated in 5 structures by 0.06 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.81: HB3 MET 83 + H GLN 82 OK 81 89 98 94 3.5-4.3 3.8/338=63, 2.9/2982=39, 4.2/1646=28, 6.7/1056=26...(7) HG2 LYS 80 - H GLN 82 far 11 71 15 - 4.7-7.1 HG2 LYS 80 - H GLN 382 far 0 71 0 - 5.6-17.0 HB3 MET 83 - H GLN 382 far 0 89 0 - 7.8-17.0 Violated in 0 structures by 0.00 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.15 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 99 2.9-4.1 4.6=73, 2.9/1058=63, 4.0/335=56, 2.9/2911=40...(12) QG PRO 75 - H GLN 82 far 0 87 0 - 6.3-8.9 QB ARG 70 - H GLN 82 far 0 97 0 - 6.4-10.8 QB ARG 70 - H GLN 382 far 0 97 0 - 6.8-14.1 QG PRO 75 - H GLN 382 far 0 87 0 - 6.8-14.5 HB3 GLU 81 - H GLN 382 far 0 60 0 - 7.4-21.9 QB GLU 76 - H GLN 382 far 0 78 0 - 9.8-13.6 QB GLU 76 - H GLN 82 far 0 78 0 - 9.8-11.1 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 6 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.1 3.5=100 HB3 LEU 62 - HE21 GLN 391 poor 20 78 25 - 3.0-17.1 HG3 GLN 91 - HE21 GLN 391 far 12 95 13 - 4.7-13.4 QG2 THR 56 - HE21 GLN 391 far 2 98 3 - 5.2-16.1 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 5.7-12.0 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 7.1-10.7 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.85 A increased from 4.31 A): 2 out of 9 assignments used, quality = 0.97: QB ALA 95 + HE21 GLN 91 OK 96 99 98 100 2.0-4.8 1719/1.7=93, 1720=54, 2.1/416=50, ~446=47...(10) QG ARG 48 + HE21 GLN 91 OK 23 100 30 78 3.9-7.2 3.4/414=52, ~1995=39, 1162/1.7=19, 5.9/416=7 QG ARG 66 - HE21 GLN 391 far 11 63 18 - 3.4-18.2 QB ALA 95 - HE21 GLN 391 lone 3 99 38 7 3.7-10.6 1720=4, 1162/1.7=3 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 7.4-13.2 QG ARG 48 - HE21 GLN 391 far 0 100 0 - 8.2-18.1 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 9.0-12.6 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.5-13.2 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 HG2 GLN 91 - HE21 GLN 391 far 10 99 10 - 3.7-13.3 HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 7.0-18.1 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 7.8-12.6 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 8.3-13.5 HG LEU 87 - HE21 GLN 391 far 0 78 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 5 assignments used, quality = 0.00: QD ARG 74 + H MET 83 far 14 92 15 - 4.7-10.5 HD2 ARG 70 + H MET 83 far 2 87 3 - 5.4-12.0 HA LEU 73 + H MET 83 far 0 71 0 - 6.5-8.3 HD2 ARG 70 + H MET 383 far 0 87 0 - 6.9-17.2 HA LEU 73 + H MET 383 far 0 71 0 - 9.5-14.8 Violated in 19 structures by 1.86 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 2 out of 8 assignments used, quality = 0.46: HD2 ARG 78 + H MET 83 OK 31 100 33 95 3.7-6.7 1642/1648=53, 2836/338=52, 1029/349=46, ~2812=44 HE2 LYS 80 + H MET 83 OK 23 93 30 81 4.7-6.1 1044/350=46, 285/2903=45, 1054/338=22, 8.8/2918=16 HE2 LYS 80 - H MET 383 far 9 93 10 - 4.4-18.1 HD2 ARG 78 - H MET 383 far 0 100 0 - 6.1-18.5 HD3 ARG 66 - H MET 383 far 0 60 0 - 7.4-16.8 HD2 ARG 66 - H MET 383 far 0 78 0 - 7.6-17.8 HD3 ARG 66 - H MET 83 far 0 60 0 - 8.1-15.7 HD2 ARG 66 - H MET 83 far 0 78 0 - 8.5-15.9 Violated in 15 structures by 0.20 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.53: HG2 MET 83 + H MET 83 OK 53 100 55 97 3.0-4.4 2984=47, 3.3/1070=43, 1.8/2981=37, ~2971=29...(13) HG2 MET 83 - H MET 383 far 0 100 0 - 5.9-17.3 HB2 CYS 69 - H MET 83 far 0 100 0 - 6.5-9.7 Violated in 15 structures by 0.34 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 6.4-10.6 HB VAL 77 + H MET 383 far 0 100 0 - 8.3-16.4 Violated in 20 structures by 6.97 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.72 A increased from 3.31 A): 1 out of 14 assignments used, quality = 0.87: QE MET 83 + H MET 83 OK 87 87 100 100 1.6-3.6 1648=77, 3.3/1068=57, 1636/1074=42, 1640/3.0=42...(18) QB LEU 84 - H MET 83 far 5 100 5 - 4.1-5.3 QD LYS 80 - H MET 383 far 5 93 5 - 3.3-15.1 HG2 ARG 78 - H MET 83 far 2 95 3 - 2.9-8.3 QD LYS 80 - H MET 83 far 0 93 0 - 4.4-7.0 HB2 LEU 86 - H MET 383 far 0 98 0 - 5.4-19.0 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.8-8.1 QB LEU 84 - H MET 383 far 0 100 0 - 5.8-13.0 HG2 ARG 78 - H MET 383 far 0 95 0 - 7.1-17.4 HG2 ARG 70 - H MET 83 far 0 97 0 - 7.2-9.4 QE MET 83 - H MET 383 far 0 87 0 - 7.4-12.1 HG2 ARG 70 - H MET 383 far 0 97 0 - 8.3-15.6 Violated in 3 structures by 0.01 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 73 + H MET 83 OK 89 93 95 100 3.5-4.3 1784/3.0=82, 3.1/1076=67, 2.1/1073=65, 2937/1648=65...(15) QD2 LEU 73 - H MET 383 far 0 93 0 - 5.8-9.8 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 6 assignments used, quality = 0.69: QD1 LEU 73 + H MET 83 OK 69 99 70 100 4.2-6.3 2.1/1072=88, 1635/1648=86, 3.1/1076=78, 1924/3.0=71...(16) QD1 LEU 73 - H MET 383 far 7 99 8 - 5.1-9.2 QD2 LEU 62 - H MET 383 far 0 96 0 - 9.5-14.7 QD2 LEU 62 - H MET 83 far 0 96 0 - 9.9-13.4 Violated in 13 structures by 0.36 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 7 assignments used, quality = 0.92: QD1 LEU 84 + H MET 83 OK 92 99 93 100 2.6-4.0 3025/348=71, 1636/1648=65, 3004/3.8=62, 2.3/3014=43...(14) QD1 LEU 87 - H MET 83 far 2 99 3 - 4.7-6.4 QD1 LEU 84 - H MET 383 far 0 99 0 - 5.8-10.8 QD1 LEU 87 - H MET 383 far 0 99 0 - 6.1-9.9 QD2 LEU 89 - H MET 83 far 0 100 0 - 9.9-11.8 Violated in 15 structures by 0.34 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 68 + H MET 383 far 0 97 0 - 8.8-17.8 Violated in 20 structures by 1.99 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.28: HB2 LEU 73 + H MET 83 OK 28 93 30 99 4.8-6.5 3.1/1072=64, 3.1/1073=56, ~1784=42, ~2973=42...(9) HB2 LEU 73 - H MET 383 far 0 93 0 - 9.0-14.2 Violated in 19 structures by 0.83 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 78 + H MET 83 far 5 97 5 - 4.4-5.8 HG3 ARG 70 + H MET 383 far 0 97 0 - 6.7-16.6 HB3 ARG 78 + H MET 383 far 0 97 0 - 7.9-16.8 HG3 ARG 70 + H MET 83 far 0 97 0 - 8.0-10.9 Violated in 20 structures by 1.23 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 7 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 98 1.7-3.1 4.3=51, 3004/3025=47, 3.8/348=43, 1.8/2985=41...(15) HB2 MET 83 - H LEU 384 far 0 95 0 - 5.5-12.5 HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.7-7.2 HB VAL 77 - H LEU 84 far 0 90 0 - 6.8-11.5 HG3 GLU 81 - H LEU 384 far 0 95 0 - 8.0-17.6 HB VAL 77 - H LEU 384 far 0 90 0 - 8.5-15.8 HG3 GLU 113 - H LEU 384 far 0 89 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.93 A increased from 2.76 A): 2 out of 14 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 98 99 100 99 2.2-2.9 3.1=85, 2.3/3025=48, 1087/354=36, 321/3022=34...(17) QE MET 83 + H LEU 84 OK 50 97 55 94 2.7-4.2 1636/3025=39, 1070/348=31, 2977/1078=28, 1647=27...(14) QD LYS 80 - H LEU 84 far 2 81 3 - 3.5-7.2 HB2 LEU 86 - H LEU 384 far 0 100 0 - 3.8-16.4 HG2 ARG 78 - H LEU 84 far 0 99 0 - 4.9-9.5 QD LYS 80 - H LEU 384 far 0 81 0 - 5.0-13.5 QB LEU 84 - H LEU 384 far 0 99 0 - 5.0-10.5 HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.6-7.6 HG2 ARG 70 - H LEU 384 far 0 87 0 - 6.0-14.7 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.4-7.8 QE MET 83 - H LEU 384 far 0 97 0 - 7.4-10.3 HG2 ARG 78 - H LEU 384 far 0 99 0 - 7.7-15.8 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 9 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.3-2.7 3025=99, 2.1/3022=49, 2.3/1079=47, 3004/1078=45...(17) QD1 LEU 87 + H LEU 84 OK 35 100 38 94 3.0-4.4 3123/3.0=41, 3117/3.1=33, 3097=25, 3115/1081=18...(18) QD1 LEU 87 - H LEU 384 far 0 100 0 - 4.3-7.8 QD1 LEU 84 - H LEU 384 far 0 100 0 - 5.4-8.7 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.4-10.0 QD2 LEU 89 - H LEU 84 far 0 100 0 - 9.0-10.8 QD1 LEU 65 - H LEU 384 far 0 95 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 2.5-5.0 2997/3025=65, 1073/348=56, 1924/3.6=54, 1923/3.0=53...(24) QD1 LEU 73 + H LEU 384 OK 43 99 48 91 4.1-7.9 2993/3022=33, 2997/3025=29, 1923/2.9=22, 2939/3.4=20...(14) ?HB3 LEU 73 - H LEU 84 poor 9 39 60 41 4.0-6.2 1777/1082=12, 2969/1078=9, 2972/3.6=8, 2940/3.0=7...(6) QD2 LEU 62 - H LEU 384 far 0 96 0 - 7.9-12.6 QD2 LEU 62 - H LEU 84 far 0 96 0 - 8.6-11.6 HB3 ARG 44 - H LEU 84 far 0 81 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 1.7-2.8 1784/3.6=82, 1072/348=70, 3067/3025=67, 1101/361=65...(26) QD2 LEU 73 + H LEU 384 OK 32 99 35 94 4.1-8.6 8186/3097=41, 2938/3.4=27, 3067/3025=24, 2.1/1081=24...(13) 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 - 4.2-5.8 HG3 GLU 81 + H GLU 85 far 0 65 0 - 5.6-7.9 HB2 MET 83 + H GLU 385 far 0 65 0 - 6.9-14.2 HG3 GLU 81 + H GLU 385 far 0 65 0 - 8.7-19.2 HB VAL 77 + H GLU 85 far 0 100 0 - 9.6-14.1 HB VAL 77 + H GLU 385 far 0 100 0 - 10.0-17.8 Violated in 20 structures by 1.72 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 + H GLU 85 far 0 95 0 - 4.7-8.3 HB2 LEU 87 + H GLU 85 far 0 98 0 - 4.9-6.4 HB2 LEU 87 + H GLU 385 far 0 98 0 - 6.2-11.8 HB VAL 88 + H GLU 385 far 0 95 0 - 8.9-12.6 Violated in 20 structures by 2.58 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.67: HG2 GLU 85 + H GLU 85 OK 67 78 100 85 2.1-2.9 1.8/3037=40, 3040=25, ~1389=23, ~325=20...(12) HG2 GLU 81 - H GLU 85 far 0 100 0 - 4.9-7.6 HG2 GLU 85 - H GLU 385 far 0 78 0 - 6.1-17.1 HG2 GLU 81 - H GLU 385 far 0 100 0 - 9.3-19.7 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 10 assignments used, quality = 0.00: HB2 GLU 81 + H GLU 85 far 0 97 0 - 4.6-7.6 QB GLN 82 + H GLU 85 far 0 100 0 - 5.1-6.0 QB ARG 70 + H GLU 85 far 0 73 0 - 5.5-9.2 QB ARG 70 + H GLU 385 far 0 73 0 - 5.9-12.0 HB2 GLU 81 + H GLU 385 far 0 97 0 - 7.0-18.4 QG PRO 75 + H GLU 385 far 0 90 0 - 7.0-14.6 QG PRO 75 + H GLU 85 far 0 90 0 - 7.2-10.0 QB GLN 82 + H GLU 385 far 0 100 0 - 7.3-17.8 HB2 GLU 113 + H GLU 385 far 0 93 0 - 8.8-19.5 HB2 GLU 113 + H GLU 85 far 0 93 0 - 9.0-12.0 Violated in 20 structures by 1.55 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 16 assignments used, quality = 0.89: QB LEU 84 + H GLU 85 OK 89 93 100 95 1.7-3.3 3012=58, 3.1/354=47, 2.3/3024=36, 2.5/3021=23...(13) HB2 LEU 86 - H GLU 385 lone 4 100 40 11 1.8-17.0 1.8/1088=5, 3.1/1090=4, 3084/357=2 QE MET 83 - H GLU 85 far 0 100 0 - 4.5-6.5 QD LYS 80 - H GLU 85 far 0 63 0 - 5.2-8.2 HB2 LEU 86 - H GLU 85 far 0 100 0 - 5.3-6.4 QB LEU 84 - H GLU 385 far 0 93 0 - 5.3-11.4 QD LYS 80 - H GLU 385 far 0 63 0 - 6.0-15.5 HG2 ARG 78 - H GLU 85 far 0 100 0 - 6.6-12.3 HB3 ARG 74 - H GLU 85 far 0 63 0 - 7.3-12.2 HG2 ARG 70 - H GLU 85 far 0 71 0 - 7.9-9.5 HG2 ARG 70 - H GLU 385 far 0 71 0 - 8.2-14.6 QE MET 83 - H GLU 385 far 0 100 0 - 8.3-12.1 HG2 ARG 78 - H GLU 385 far 0 100 0 - 8.8-18.2 HB2 LEU 62 - H GLU 85 far 0 89 0 - 9.9-13.3 Violated in 4 structures by 0.02 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 2 out of 10 assignments used, quality = 0.92: HB3 LEU 86 + H GLU 85 OK 88 96 93 100 4.0-5.9 1096/360=90, 3.1/1090=74, 1108/357=56, 7.1=46...(11) HB3 LEU 86 + H GLU 385 OK 35 96 48 78 2.6-16.6 2999/3012=67, 3.1/1090=11, 3064/3021=9, 1108/357=8...(6) HB3 LEU 89 - H GLU 85 poor 19 99 25 77 5.3-7.7 1886/6.1=44, 6.4/1089=42, ~325=14, 8.3/1091=10 ?HB3 LEU 73 - H GLU 85 far 2 85 3 - 6.0-8.2 HB3 LEU 65 - H GLU 85 far 0 76 0 - 6.9-10.4 HB3 LEU 89 - H GLU 385 far 0 99 0 - 7.7-16.9 HB3 LEU 62 - H GLU 85 far 0 96 0 - 8.2-13.1 HB3 LEU 62 - H GLU 385 far 0 96 0 - 9.3-14.3 HB3 LEU 65 - H GLU 385 far 0 76 0 - 9.9-14.1 Violated in 2 structures by 0.02 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 = 0.99: QG2 VAL 88 + H GLU 85 OK 99 100 100 99 3.4-5.4 3151/3.0=86, ~3032=62, ~3033=50, 6.6/357=31...(10) QG2 VAL 88 - H GLU 385 far 0 100 0 - 6.6-8.7 Violated in 2 structures by 0.02 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 1 out of 10 assignments used, quality = 0.96: QD2 LEU 86 + H GLU 85 OK 96 100 98 99 1.9-4.4 3077/360=69, 1105/357=37, 3030/3037=30, 3.1/1088=27...(12) QD2 LEU 86 - H GLU 385 poor 14 100 43 34 1.8-11.6 2998/3012=12, 3.1/1088=11, 3049/1091=6, 1105/357=5 QG1 VAL 88 - H GLU 85 far 9 90 10 - 4.2-6.9 QG2 VAL 77 - H GLU 85 far 0 100 0 - 6.5-9.8 QG1 VAL 88 - H GLU 385 far 0 90 0 - 7.5-10.2 QG2 VAL 77 - H GLU 385 far 0 100 0 - 8.0-13.4 QG1 VAL 77 - H GLU 385 far 0 96 0 - 8.2-13.4 QG1 VAL 77 - H GLU 85 far 0 96 0 - 8.3-11.2 Violated in 2 structures by 0.00 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 3.5-4.2 3024=97, 2.3/1087=89, 3025/354=77, 2.1/3021=55...(17) QD1 LEU 87 + H GLU 85 OK 67 100 68 99 2.7-5.5 3049/1090=61, 3123/3.6=57, 3117/3012=45, 1104/357=41...(15) QD1 LEU 87 - H GLU 385 poor 15 100 25 59 3.9-8.7 3117/3012=28, 3123/3.6=15, 3097/354=11, 3049/1090=9...(8) QD1 LEU 84 - H GLU 385 far 0 100 0 - 6.7-10.1 QD2 LEU 89 - H GLU 85 far 0 100 0 - 7.1-9.0 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.7-8.7 QD1 LEU 65 - H GLU 385 far 0 95 0 - 8.4-11.8 QD2 LEU 89 - H GLU 385 far 0 100 0 - 8.9-15.4 Violated in 0 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.22: HB2 LEU 87 + H LEU 86 OK 22 100 23 99 3.9-5.0 1110/359=58, 3.0/3099=47, 3.0/377=36, 3052/3077=32...(16) HB VAL 88 - H LEU 86 far 0 99 0 - 4.7-7.9 HB VAL 88 - H LEU 386 far 0 99 0 - 6.2-13.0 HB2 LEU 87 - H LEU 386 far 0 100 0 - 7.8-12.3 Violated in 20 structures by 1.13 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 - 4.7-5.9 HG3 GLU 113 + H LEU 386 far 0 89 0 - 6.4-18.3 HG3 GLU 81 + H LEU 386 far 0 95 0 - 7.6-18.4 HG3 GLU 81 + H LEU 86 far 0 95 0 - 7.7-9.8 HB2 MET 83 + H LEU 386 far 0 95 0 - 8.5-14.6 HG3 GLU 113 + H LEU 86 far 0 89 0 - 9.1-13.4 HB VAL 77 + H LEU 86 far 0 90 0 - 9.3-13.8 Violated in 20 structures by 1.36 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 7 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 2 89 3 - 4.2-6.6 QG PRO 75 + H LEU 386 far 0 100 0 - 6.7-16.9 QB ARG 70 + H LEU 386 far 0 100 0 - 6.9-14.3 QB ARG 70 + H LEU 86 far 0 100 0 - 7.4-9.8 HG LEU 93 + H LEU 86 far 0 92 0 - 8.6-14.1 QB GLN 82 + H LEU 386 far 0 89 0 - 8.7-17.8 QG PRO 75 + H LEU 86 far 0 100 0 - 8.8-12.0 Violated in 20 structures by 1.36 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 2 out of 13 assignments used, quality = 0.42: HG LEU 87 + H LEU 86 OK 24 68 43 84 2.8-6.0 3.0/1092=34, 3099=21, 3100/359=21, 3.7/377=17...(13) HG LEU 86 + H LEU 86 OK 23 76 33 95 2.0-4.2 2.1/3077=44, 2.1/1099=37, 3.0/1096=36, 3075=26...(13) HB2 LEU 86 - H LEU 86 poor 17 87 20 - 2.6-3.7 QB LEU 84 - H LEU 386 far 2 65 3 - 3.5-11.2 QB LEU 84 - H LEU 86 far 0 65 0 - 3.9-4.4 HB2 LEU 86 - H LEU 386 far 0 87 0 - 4.3-18.0 HG LEU 86 - H LEU 386 far 0 76 0 - 4.6-16.5 HG LEU 87 - H LEU 386 far 0 68 0 - 5.2-11.5 QE MET 83 - H LEU 86 far 0 98 0 - 5.6-7.1 HG2 ARG 78 - H LEU 86 far 0 93 0 - 7.3-12.0 QE MET 83 - H LEU 386 far 0 98 0 - 7.9-12.5 QB ARG 48 - H LEU 86 far 0 100 0 - 8.4-12.3 HB3 ARG 74 - H LEU 86 far 0 92 0 - 9.4-12.4 Violated in 14 structures by 0.19 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 2.1-3.5 3.9=82, 3.1/3077=54, 3.1/1099=49, 3.0/3075=47...(19) HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.4-6.7 HB3 LEU 86 - H LEU 386 far 0 96 0 - 4.5-17.4 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.3-9.8 HB3 LEU 62 - H LEU 386 far 0 96 0 - 8.1-15.3 HB3 LEU 89 - H LEU 386 far 0 99 0 - 8.2-17.4 HB3 LEU 62 - H LEU 86 far 0 96 0 - 8.7-14.0 HB3 LEU 65 - H LEU 386 far 0 76 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 5.13 A increased from 4.56 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 87 + H LEU 86 OK 94 99 95 100 3.2-5.5 2.1/3099=91, 3.1/1092=87, 4.7/359=72, 4.0/377=58...(19) QD2 LEU 87 + H LEU 386 OK 40 99 45 91 4.2-7.8 8222/1786=49, 1106/363=26, 3127/3099=26, 3114/3009=23...(13) ?HB3 LEU 73 - H LEU 86 far 2 100 3 - 5.0-7.7 HG LEU 65 - H LEU 86 far 0 92 0 - 7.4-11.4 QD2 LEU 68 - H LEU 386 far 0 73 0 - 9.4-16.5 Violated in 0 structures by 0.00 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 9 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.2-2.3 3077=100, 2.1/1099=60, 2.1/3075=55, 3.1/1096=54...(21) QG1 VAL 88 - H LEU 86 far 7 90 8 - 3.8-6.9 QD2 LEU 86 - H LEU 386 far 2 100 3 - 4.0-12.3 QG1 VAL 88 - H LEU 386 far 0 90 0 - 5.5-10.6 QG2 VAL 77 - H LEU 86 far 0 100 0 - 6.8-9.5 QG1 VAL 77 - H LEU 86 far 0 96 0 - 8.5-11.1 QG1 VAL 77 - H LEU 386 far 0 96 0 - 9.4-13.1 QG2 VAL 77 - H LEU 386 far 0 100 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.96 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 1.7-4.0 3080=96, 2.1/3077=79, 2.1/3075=65, 3.1/1096=63...(23) QD1 LEU 86 - H LEU 386 far 17 97 18 - 3.8-14.8 Violated in 7 structures by 0.04 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.50 A increased from 5.17 A): 1 out of 6 assignments used, quality = 0.94: QD1 LEU 73 + H LEU 86 OK 94 99 95 100 4.7-6.1 2.1/1101=98, 1927/359=66, 3130/1092=61, 1924/382=54...(17) ?HB3 LEU 73 - H LEU 86 far 5 40 13 - 5.0-7.7 QD2 LEU 62 - H LEU 386 far 2 100 3 - 5.4-11.7 QD2 LEU 62 - H LEU 86 far 0 100 0 - 6.5-9.5 QD1 LEU 73 - H LEU 386 far 0 99 0 - 6.6-9.3 HB3 ARG 44 - H LEU 86 far 0 99 0 - 7.8-10.9 Violated in 20 structures by 0.30 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + H LEU 86 OK 95 100 95 100 3.3-4.1 1786=73, 3068/3080=63, 1102/359=52, 3065/1096=43...(17) QD2 LEU 73 - H LEU 386 far 0 100 0 - 6.6-9.6 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 2.8-4.1 1788=82, 1101/359=65, 3068/3082=56, 2.1/1927=51...(16) QD2 LEU 73 - H LEU 387 far 0 100 0 - 5.3-8.7 Violated in 0 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 5.50 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 4.2-5.8 1927=100, 3115/1104=96, 2.1/1102=95, 3130/1110=66...(15) ?HB3 LEU 73 - H LEU 87 poor 8 39 60 33 4.2-6.6 1777/1102=18, 2940/3017=7, 3130/1110=6, 3125/3100=6 QD2 LEU 62 - H LEU 387 far 7 100 8 - 4.1-11.1 QD1 LEU 73 - H LEU 387 far 5 100 5 - 5.7-8.4 QD2 LEU 62 - H LEU 87 far 2 100 3 - 6.0-8.6 HB3 ARG 44 - H LEU 87 far 0 93 0 - 6.7-9.3 Violated in 5 structures by 0.05 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.89: QD1 LEU 87 + H LEU 87 OK 89 99 90 100 1.2-3.5 3096=75, 2.1/3100=58, 3.1/1110=53, 3049/1105=47...(21) QD1 LEU 87 - H LEU 387 far 5 99 5 - 3.9-7.2 QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.2-5.5 QD1 LEU 84 - H LEU 387 far 0 99 0 - 4.3-10.0 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.2-7.5 QD1 LEU 65 - H LEU 387 far 0 83 0 - 6.4-8.7 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.5-8.0 QD2 LEU 89 - H LEU 387 far 0 100 0 - 8.1-14.6 Violated in 1 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.1-3.2 3049/1104=75, 3077/359=63, 2.1/3076=62, 3.1/1108=58...(18) QG1 VAL 88 - H LEU 387 poor 17 76 23 - 4.0-9.4 QG1 VAL 88 - H LEU 87 far 9 76 13 - 3.8-6.0 ?HB3 LEU 73 - H LEU 87 far 2 100 3 - 4.2-6.6 QD2 LEU 86 - H LEU 387 far 0 99 0 - 5.1-11.2 QG2 VAL 77 - H LEU 87 far 0 100 0 - 7.3-9.8 QG1 VAL 77 - H LEU 87 far 0 85 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.92 A increased from 3.69 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 2.2-4.0 2.1/1104=81, 2.1/3100=72, 3091=69, 3.1/1110=66...(20) QD2 LEU 87 + H LEU 387 OK 48 100 53 92 3.7-6.6 8222/1788=34, 8223/1927=30, 3091=27, 3116/3096=22...(16) ?HB3 LEU 73 - H LEU 87 far 2 100 3 - 4.2-6.6 HG LEU 65 - H LEU 87 far 0 78 0 - 6.0-10.1 HG LEU 65 - H LEU 387 far 0 78 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.86: QG2 VAL 88 + H LEU 87 OK 86 87 100 99 3.1-4.1 3161/364=61, 4.1/366=37, 6.6=27, 676/6.3=26...(17) QG2 VAL 88 - H LEU 387 lone 6 87 45 15 2.6-10.2 6.6/1106=8, ~346=4, 1089/357=2 ?HB3 LEU 73 - H LEU 87 far 2 99 3 - 4.2-6.6 Violated in 3 structures by 0.04 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.0-4.1 3083=75, 1.8/3084=66, 1096/359=61, 3.1/1105=58...(18) HB3 LEU 89 - H LEU 87 far 13 100 13 - 4.1-6.8 ?HB3 LEU 73 - H LEU 87 far 2 85 3 - 4.2-6.6 HB3 LEU 86 - H LEU 387 far 0 100 0 - 5.4-15.8 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.0-8.0 HB3 LEU 62 - H LEU 387 far 0 85 0 - 6.4-14.9 HB3 LEU 65 - H LEU 387 far 0 90 0 - 6.9-11.9 HB3 LEU 89 - H LEU 387 far 0 100 0 - 7.9-15.9 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.2-12.7 Violated in 1 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.65 A increased from 3.07 A): 4 out of 13 assignments used, quality = 0.94: HG LEU 87 + H LEU 87 OK 68 68 100 100 1.4-3.9 2.1/1104=72, 3.0/1110=61, 3100=60, 2.1/3091=44...(17) HG LEU 86 + H LEU 87 OK 51 76 68 99 3.2-4.3 2.1/1105=58, 3.0/1108=49, 3.0/3084=43, 3076=42...(14) HB2 LEU 86 + H LEU 87 OK 50 87 58 99 2.2-4.4 1.8/1108=62, 4.6=51, 3.9/359=48, 3.1/1105=47...(15) QB LEU 84 + H LEU 387 OK 23 65 45 79 2.5-9.6 3008/3.6=27, 2999/3083=25, 3117/3096=13, 3114/4.6=11...(15) QB LEU 84 - H LEU 87 poor 18 65 28 - 3.9-4.8 HG LEU 87 - H LEU 387 far 0 68 0 - 4.8-10.0 HB2 LEU 86 - H LEU 387 far 0 87 0 - 4.9-16.6 HG LEU 86 - H LEU 387 far 0 76 0 - 5.6-15.3 QE MET 83 - H LEU 87 far 0 98 0 - 6.3-7.6 QB ARG 48 - H LEU 87 far 0 100 0 - 7.4-10.3 QE MET 83 - H LEU 387 far 0 98 0 - 7.5-11.4 HG2 ARG 78 - H LEU 87 far 0 93 0 - 8.9-13.0 HB3 ARG 74 - H LEU 87 far 0 92 0 - 9.6-12.0 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 2.2-3.1 4.0=62, 3.1/1104=49, 3.0/3100=45, 1092/359=41...(18) HB VAL 88 - H LEU 87 far 0 100 0 - 4.4-6.7 HB VAL 88 - H LEU 387 far 0 100 0 - 4.7-12.4 HB2 LEU 87 - H LEU 387 far 0 100 0 - 7.4-11.0 Violated in 1 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.5 2.9=99, 1177/431=22, 3232/449=22, 3.6/445=17...(16) QB ALA 95 - H ALA 395 far 5 100 5 - 3.0-10.8 QG ARG 48 - H ALA 95 far 0 100 0 - 5.6-13.3 QG ARG 66 - H ALA 395 far 0 78 0 - 7.9-17.9 QG ARG 66 - H ALA 95 far 0 78 0 - 8.9-14.4 QG ARG 48 - H ALA 395 far 0 100 0 - 9.4-19.1 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 4.0-5.7 2.1/1113=86, 5.7/1111=67, 7.0=49, 1189/4.6=48...(19) QD2 LEU 96 + H ALA 395 OK 30 99 48 64 3.3-11.2 3311/2.9=30, 2060/1114=19, 1189/4.5=11, 3350=8...(10) Violated in 1 structures by 0.01 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 5.13 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.79: QD1 LEU 96 + H ALA 95 OK 79 81 98 100 3.0-5.0 5.7/1111=59, 2.1/1112=53, 1181/431=45, 7.0=39...(22) QD1 LEU 96 - H ALA 395 far 14 81 18 - 3.7-13.1 Violated in 0 structures by 0.00 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 2 out of 3 assignments used, quality = 0.94: QB TYR 52 + H ALA 95 OK 89 100 90 99 4.0-4.8 1713/1111=64, ~1727=45, ~792=45, ~246=40...(12) QB TYR 52 + H ALA 395 OK 42 100 43 98 3.9-11.5 2059/2.9=84, ~8175=62, 2060/6.8=36, ~246=20...(9) HB2 ASP 120 - H ALA 395 far 0 73 0 - 7.0-18.8 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; 5.28 A increased from 4.45 A): 1 out of 5 assignments used, quality = 0.73: HB3 CYS 69 + H VAL 88 OK 73 99 98 76 2.2-5.3 2557/1121=59, 2560/5.0=26, 2562/4.0=19 HG2 PRO 112 - H VAL 88 far 14 78 18 - 4.1-7.4 HG2 PRO 112 - H VAL 388 far 6 78 8 - 3.8-13.7 HB3 CYS 69 - H VAL 388 far 0 99 0 - 7.0-11.2 HG2 GLN 59 - H VAL 388 far 0 96 0 - 9.3-19.6 Violated in 1 structures by 0.00 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.51 A increased from 3.12 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 88 + H VAL 88 OK 98 99 100 99 2.5-3.6 2.1/1121=72, 3.9=70, 2.1/2768=50, 4.5/401=34...(13) HB2 LEU 87 + H VAL 88 OK 84 100 85 99 1.7-4.3 4.2=58, 1.8/1119=57, 1110/369=47, 3.0/1118=35...(19) HB VAL 88 - H VAL 388 far 0 99 0 - 5.0-10.6 HB2 LEU 87 - H VAL 388 far 0 100 0 - 5.5-11.6 Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 4.73 A increased from 3.78 A): 1 out of 13 assignments used, quality = 0.91: HG LEU 87 + H VAL 88 OK 91 96 95 100 1.6-5.0 3102=79, 3.0/1119=77, 3100/369=69, 2.1/3098=67...(17) HG3 PRO 112 - H VAL 88 poor 14 71 20 - 4.3-7.9 HG LEU 87 - H VAL 388 far 10 96 10 - 3.4-10.2 HG LEU 86 - H VAL 88 far 7 98 8 - 4.9-7.2 HG LEU 86 - H VAL 388 far 2 98 3 - 5.3-15.6 HG LEU 84 - H VAL 88 far 2 78 3 - 5.3-7.5 HG3 PRO 112 - H VAL 388 far 2 71 3 - 4.1-12.3 HG LEU 84 - H VAL 388 far 0 78 0 - 6.0-12.2 QB ARG 48 - H VAL 88 far 0 93 0 - 6.3-9.8 QE MET 83 - H VAL 88 far 0 76 0 - 7.6-8.9 QB ARG 48 - H VAL 388 far 0 93 0 - 8.8-15.1 HB3 ARG 74 - H VAL 88 far 0 100 0 - 9.4-13.6 QE MET 83 - H VAL 388 far 0 76 0 - 9.9-12.5 Violated in 1 structures by 0.01 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 1.7-4.4 4.2=89, 4.0/369=54, 3.0/1118=48, 3.1/3098=42...(17) HB3 LEU 87 - H VAL 388 far 2 71 3 - 4.1-10.8 HG LEU 89 - H VAL 88 far 0 89 0 - 6.3-7.5 QD LYS 80 - H VAL 388 far 0 65 0 - 7.5-16.9 QD LYS 80 - H VAL 88 far 0 65 0 - 7.8-12.5 HG LEU 89 - H VAL 388 far 0 89 0 - 9.1-16.7 Violated in 3 structures by 0.03 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 5.11 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 3.9-5.4 1131/401=84, 1146/367=61, 6.4/1121=46, 6.4/2768=38...(13) HB3 LEU 65 + H VAL 88 OK 85 97 95 92 3.4-6.0 2364/4.0=71, ~3140=40, 3.1/1123=30, 6.2/2448=17...(6) HB3 LEU 86 + H VAL 88 OK 47 100 48 100 4.4-7.0 1108/369=77, 3.9/362=60, 5.8/372=49, 6.9/1119=36...(16) HB3 LEU 62 - H VAL 388 poor 16 71 23 - 4.7-13.1 HB3 LEU 86 - H VAL 388 far 5 100 5 - 5.0-16.0 HB3 LEU 62 - H VAL 88 far 0 71 0 - 5.9-9.7 HB3 LEU 65 - H VAL 388 far 0 97 0 - 6.9-10.7 HB3 LEU 89 - H VAL 388 far 0 99 0 - 8.1-15.2 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 1.4-3.1 3161=89, 676/3.0=54, 2.1/3160=46, 2.1/2768=44...(20) QG2 VAL 88 - H VAL 388 far 2 100 3 - 3.9-8.7 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 2.1-3.9 4.0=98, 2.1/1121=85, 2.1/3160=66, 3166/365=48...(23) QD2 LEU 86 + H VAL 88 OK 52 81 68 96 2.8-5.0 5.0/369=38, 3049/3098=36, 3052/4.2=34, 3077/362=30...(16) QG1 VAL 88 - H VAL 388 poor 7 100 23 29 3.6-8.3 2262/1124=10, 2768=8, 6.6/3093=5, 5.7/371=4...(6) QD2 LEU 86 - H VAL 388 far 0 81 0 - 4.9-11.6 QD1 LEU 93 - H VAL 88 far 0 73 0 - 7.3-10.4 QG2 VAL 77 - H VAL 88 far 0 71 0 - 8.5-11.1 QD1 LEU 93 - H VAL 388 far 0 73 0 - 9.4-16.5 QG1 VAL 77 - H VAL 88 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 4.41 A increased from 3.92 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.2-4.9 3098=77, 1104/369=69, 3.1/1119=67, 2.1/1118=66...(25) QD1 LEU 65 + H VAL 88 OK 62 95 80 82 3.4-5.5 ~3140=37, 1132/401=21, 292/321=21, 3.1/1120=19...(10) QD1 LEU 87 - H VAL 388 far 17 100 18 - 4.1-8.3 QD1 LEU 84 - H VAL 88 far 17 100 18 - 4.6-6.3 QD2 LEU 89 - H VAL 88 far 0 100 0 - 5.5-6.7 QD1 LEU 65 - H VAL 388 far 0 95 0 - 5.7-7.9 QD1 LEU 84 - H VAL 388 far 0 100 0 - 6.3-9.9 QD2 LEU 89 - H VAL 388 far 0 100 0 - 7.6-13.7 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 7 assignments used, quality = 0.72: QD2 LEU 62 + H VAL 88 OK 47 100 48 99 4.4-6.5 8207/4.0=86, 3148/1121=63, 1133/401=43, 3141/3.0=38...(12) QD2 LEU 62 + H VAL 388 OK 28 100 38 74 2.5-9.7 ~3138=43, 3141/3.0=18, 1133/401=14, 2316=13...(8) QD1 LEU 73 + H VAL 88 OK 27 100 28 99 4.9-7.1 3115/5.0=70, 1927/369=57, 3130/4.2=51, 1100/362=44...(11) QD1 LEU 73 - H VAL 388 far 0 100 0 - 6.2-9.5 HB3 ARG 44 - H VAL 88 far 0 93 0 - 7.1-9.8 Violated in 3 structures by 0.07 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.52 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 98 2.6-4.7 3811=54, 1.8/3813=52, 2.3/470=51, 3149/4.1=33...(11) HG2 PRO 112 - H LEU 389 far 3 60 5 - 4.6-12.7 HB3 CYS 69 - H LEU 89 far 0 100 0 - 5.4-8.3 HG2 GLN 59 - H GLN 401 far 0 86 0 - 6.7-21.7 HG2 GLN 59 - H LEU 389 far 0 100 0 - 8.2-18.9 HB3 CYS 69 - H LEU 389 far 0 100 0 - 9.5-12.3 HG3 GLN 64 - H LEU 89 far 0 71 0 - 9.6-12.4 HG3 GLN 64 - H LEU 389 far 0 71 0 - 9.8-15.9 Violated in 1 structures by 0.01 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.85 A increased from 3.24 A): 2 out of 10 assignments used, quality = 0.99: 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...(10) QG GLU 99 + H GLN 101 OK 72 75 98 98 3.4-3.8 3450/231=46, 1613/4.4=39, 3477/3493=36, 3457/3494=33...(14) QB GLN 107 - H GLN 401 far 1 58 3 - 4.0-18.9 HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.6-6.6 QG GLU 125 - H GLN 101 far 0 68 0 - 6.0-13.5 HB VAL 88 - H LEU 389 far 0 100 0 - 6.3-10.9 QG GLU 125 - H GLN 401 far 0 68 0 - 6.7-19.0 HB2 LEU 87 - H LEU 389 far 0 100 0 - 7.1-13.0 QG GLU 99 - H GLN 401 far 0 75 0 - 7.5-16.0 QB GLN 107 - H GLN 101 far 0 58 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 9 assignments used, quality = 0.98: HB3 LEU 89 + H LEU 89 OK 98 99 100 99 2.1-2.7 3.9=74, 1146/404=40, 3.1/3196=39, 3.1/3198=31...(15) HB3 LEU 62 - H LEU 89 far 2 71 3 - 4.0-9.6 HB3 LEU 62 - H LEU 389 far 0 71 0 - 4.2-12.3 HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.2-6.8 HB3 LEU 86 - H LEU 389 far 0 100 0 - 5.2-16.9 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.4-7.2 HB3 LEU 89 - H LEU 389 far 0 99 0 - 7.4-15.8 HB3 LEU 65 - H LEU 389 far 0 97 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 4.63 A increased from 3.70 A): 1 out of 9 assignments used, quality = 0.82: QD1 LEU 65 + H LEU 89 OK 82 93 100 88 3.6-4.9 3790/3811=47, 8286/473=35, 8287/3.0=30, 2261/1133=26...(9) QD1 LEU 87 - H LEU 89 poor 14 63 23 - 2.4-6.9 QD1 LEU 87 - H LEU 389 far 0 63 0 - 5.5-9.5 QD1 LEU 65 - H LEU 389 far 0 93 0 - 6.5-8.9 QD1 LEU 84 - H LEU 89 far 0 63 0 - 6.8-8.3 HG LEU 73 - H LEU 89 far 0 73 0 - 8.1-11.2 QD1 LEU 84 - H LEU 389 far 0 63 0 - 8.5-10.9 QD1 LEU 65 - H GLN 101 far 0 77 0 - 10.0-13.7 Violated in 3 structures by 0.03 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.42 A increased from 5.10 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 89 OK 100 100 100 100 2.0-5.5 8207/4.1=88, 3.1/2297=81, 3177/3.0=60, 3749/3811=60...(19) QD2 LEU 62 + H LEU 389 OK 33 100 43 78 2.7-8.9 2284/2297=22, 3141/3.6=18, 1124/365=18, 2314=17...(11) QD1 LEU 73 - H LEU 89 far 0 100 0 - 7.5-9.6 QD1 LEU 73 - H LEU 389 far 0 100 0 - 8.2-11.3 HB3 ARG 44 - H LEU 89 far 0 93 0 - 8.9-13.0 QD2 LEU 62 - H GLN 401 far 0 86 0 - 9.7-14.1 QD2 LEU 62 - H GLN 101 far 0 86 0 - 10.0-12.7 Violated in 1 structures by 0.02 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 14 assignments used, quality = 0.98: HB2 GLN 101 + H GLN 101 OK 97 99 100 98 2.1-2.5 1.8/1135=47, 3535=46, 3533/467=27, 3.0/4109=25...(21) HG3 GLN 101 + H GLN 101 OK 40 97 43 97 2.3-4.5 3.0/1135=36, 4089/2.9=35, 3.0/3535=30, 1.8/4109=28...(22) QB GLU 99 - H GLN 101 far 0 87 0 - 4.3-5.0 HB3 PRO 97 - H GLN 401 far 0 60 0 - 4.9-17.7 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.2-5.8 HB2 GLU 125 - H GLN 101 far 0 100 0 - 6.0-15.0 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.1-10.7 HG3 GLN 101 - H GLN 401 far 0 97 0 - 7.2-19.4 HB3 PRO 58 - H GLN 401 far 0 97 0 - 7.7-13.9 QB GLU 99 - H GLN 401 far 0 87 0 - 8.4-17.5 HB2 GLN 101 - H GLN 401 far 0 99 0 - 8.7-19.4 HB3 PRO 58 - H LEU 389 far 0 81 0 - 9.2-15.4 QG PRO 126 - H GLN 101 far 0 100 0 - 9.6-16.3 HB2 GLU 125 - H GLN 401 far 0 100 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.69 A increased from 3.11 A): 1 out of 23 assignments used, quality = 0.71: HB3 GLN 101 + H GLN 101 OK 71 71 100 100 2.5-3.5 4.0=77, 1.8/1134=64, 3.0/4109=42, 3.0/4105=41...(25) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.4-6.4 HB2 LEU 65 - H LEU 89 far 0 46 0 - 4.7-7.4 HB3 PRO 98 - H GLN 101 far 0 95 0 - 4.9-6.2 HB VAL 104 - H GLN 101 far 0 97 0 - 4.9-6.9 HB VAL 104 - H GLN 401 far 0 97 0 - 5.4-18.3 QB ARG 123 - H GLN 401 far 0 100 0 - 5.8-18.7 HG LEU 93 - H LEU 89 far 0 64 0 - 5.9-9.7 HB3 PRO 98 - H GLN 401 far 0 95 0 - 6.1-23.6 HB2 PRO 109 - H GLN 401 far 0 92 0 - 6.2-20.0 QB ARG 123 - H GLN 101 far 0 100 0 - 6.8-9.9 HB2 ARG 103 - H GLN 401 far 0 83 0 - 6.9-19.8 HG LEU 93 - H GLN 101 far 0 81 0 - 7.2-11.0 HB2 LEU 65 - H LEU 389 far 0 46 0 - 7.6-11.9 HG LEU 93 - H GLN 401 far 0 81 0 - 7.9-23.3 HB3 GLN 101 - H GLN 401 far 0 71 0 - 8.0-21.2 HG LEU 93 - H LEU 389 far 0 64 0 - 8.1-18.2 QB ARG 70 - H LEU 89 far 0 87 0 - 8.3-10.5 QB GLN 82 - H LEU 89 far 0 60 0 - 8.6-10.5 QB ARG 70 - H LEU 389 far 0 87 0 - 8.9-14.1 HB2 GLU 53 - H GLN 101 far 0 100 0 - 8.9-13.8 HB3 PRO 126 - H GLN 101 far 0 99 0 - 9.1-19.1 HB2 PRO 109 - H LEU 89 far 0 75 0 - 9.6-11.6 Violated in 0 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 = 0.65: HB ILE 100 + H GLN 101 OK 47 100 48 99 3.2-4.1 3.0/474=45, 3494=41, 3495/454=40, 2.9/3493=31...(21) HG3 PRO 112 + H LEU 89 OK 34 86 45 88 2.3-5.3 2.3/470=32, 1.8/3811=31, 3777/4.1=31, 3778/1138=28...(9) HG2 ARG 103 - H GLN 101 far 0 90 0 - 3.8-7.3 HG3 PRO 112 - H LEU 389 far 0 86 0 - 3.8-12.3 HG LEU 87 - H LEU 89 far 0 84 0 - 4.3-8.3 HG2 GLN 91 - H LEU 89 far 0 64 0 - 5.5-7.2 HG2 ARG 123 - H GLN 101 far 0 100 0 - 5.8-12.2 HG LEU 87 - H LEU 389 far 0 84 0 - 5.8-11.4 HG2 ARG 123 - H GLN 401 far 0 100 0 - 5.9-19.1 HB ILE 100 - H GLN 401 far 0 100 0 - 6.0-16.7 HG LEU 86 - H LEU 89 far 0 81 0 - 6.0-8.2 HG2 GLN 91 - H LEU 389 far 0 64 0 - 6.3-12.6 HG LEU 86 - H LEU 389 far 0 81 0 - 6.5-16.4 HG LEU 84 - H LEU 89 far 0 87 0 - 7.1-9.1 HG LEU 84 - H LEU 389 far 0 87 0 - 8.3-12.7 HB3 GLU 53 - H GLN 101 far 0 68 0 - 8.5-14.0 HB3 ARG 124 - H GLN 101 far 0 87 0 - 9.1-13.6 HG2 ARG 103 - H GLN 401 far 0 90 0 - 9.3-21.1 Violated in 19 structures by 0.71 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.99 A increased from 3.76 A): 2 out of 12 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 1.8-3.9 3493=69, 3492/454=63, 2.1/3489=59, 2.9/3494=54...(21) HB2 LEU 96 + H GLN 101 OK 34 63 55 99 2.9-6.2 3.1/1140=42, 4096/4109=40, 3.1/1141=36, ~3335=30...(16) QG ARG 66 - H LEU 389 far 2 68 3 - 4.0-13.4 QB ALA 63 - H LEU 389 far 0 60 0 - 5.0-14.3 QG ARG 66 - H LEU 89 far 0 68 0 - 5.7-8.6 HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.0-10.6 HB3 LEU 122 - H GLN 401 far 0 100 0 - 7.3-19.5 QB ALA 63 - H LEU 89 far 0 60 0 - 7.4-10.2 HG12 ILE 100 - H GLN 401 far 0 100 0 - 8.1-16.9 HB2 LEU 96 - H GLN 401 far 0 63 0 - 8.7-17.9 QG ARG 74 - H LEU 89 far 0 77 0 - 9.1-13.5 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 7 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.5-3.7 4.1=83, 676/3.6=60, 3161/365=44, 3149/3811=38...(16) QG1 VAL 119 - H GLN 101 far 11 65 18 - 3.6-5.8 QG2 VAL 88 - H LEU 389 far 0 83 0 - 5.0-8.9 QG1 VAL 119 - H GLN 401 far 0 65 0 - 5.6-13.5 QG1 VAL 119 - H LEU 89 far 0 51 0 - 8.6-11.7 QG1 VAL 119 - H LEU 389 far 0 51 0 - 9.3-15.7 Violated in 1 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.42 A increased from 3.22 A): 5 out of 23 assignments used, quality = 0.98: QG1 VAL 88 + H LEU 89 OK 72 74 100 98 1.4-3.4 4.1=56, 2.1/1138=55, 4.0/365=32, 2.1/1130=24...(17) QQG VAL 104 + H GLN 101 OK 69 85 85 95 3.1-4.2 3501/2.9=38, 1211/467=27, 3591/1140=25, ~3598=24...(17) QG2 ILE 100 + H GLN 101 OK 44 98 45 100 3.3-4.2 3.2/474=48, 4.4=48, 1674/454=45, 2.1/3494=44...(21) QD1 ILE 100 + H GLN 101 OK 43 97 45 99 1.2-4.4 3489=43, 2.1/3493=40, 3488/454=37, 3.2/3494=36...(20) HB3 LEU 96 + H GLN 101 OK 41 60 73 95 2.7-6.2 3.1/1140=29, 3.1/1141=24, ~3339=23, ~3509=20...(18) QD2 LEU 118 - H GLN 401 far 4 73 5 - 3.0-16.6 QD1 LEU 122 - H GLN 401 far 0 78 0 - 4.2-15.1 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.2-8.2 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.3-6.8 QG1 VAL 88 - H LEU 389 far 0 74 0 - 4.4-8.1 QD2 LEU 86 - H LEU 89 far 0 87 0 - 4.8-6.4 QQG VAL 104 - H GLN 401 far 0 85 0 - 4.9-14.5 QD1 ILE 100 - H GLN 401 far 0 97 0 - 5.2-12.2 QD2 LEU 122 - H GLN 401 far 0 76 0 - 5.3-14.9 QG2 ILE 100 - H GLN 401 far 0 98 0 - 5.3-13.5 QD2 LEU 86 - H LEU 389 far 0 87 0 - 5.5-12.4 QQG VAL 104 - H LEU 89 far 0 68 0 - 7.5-9.6 QD2 LEU 118 - H GLN 101 far 0 73 0 - 7.6-10.6 HB3 LEU 96 - H GLN 401 far 0 60 0 - 8.2-16.2 QD2 LEU 118 - H LEU 89 far 0 58 0 - 8.7-11.8 QD2 LEU 118 - H LEU 389 far 0 58 0 - 9.7-17.4 QQG VAL 104 - H LEU 389 far 0 68 0 - 9.8-15.5 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 5 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.1-4.9 3331/2.9=88, 2.1/1141=67, 234/454=62, 3503/4109=58...(24) QD1 LEU 96 - H GLN 401 far 0 100 0 - 6.4-14.9 QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.0-9.8 QD1 LEU 96 - H LEU 389 far 0 87 0 - 9.9-15.1 Violated in 2 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.40 A increased from 5.08 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 2.0-5.1 2.1/1140=86, 3472/3489=75, 3502/2.9=73, ~3331=68...(24) QD2 LEU 96 - H GLN 401 far 0 92 0 - 6.4-12.4 QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.0-11.6 QD2 LEU 96 - H LEU 389 far 0 75 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 + H GLU 90 far 0 68 0 - 7.3-10.6 HD3 ARG 70 + H GLU 390 far 0 78 0 - 9.3-20.8 Violated in 20 structures by 3.14 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 2.0-2.6 3.3=95, 1157/403=36, 3204/407=18, 5.8/1146=16...(9) HG2 GLU 113 - H GLU 390 far 0 99 0 - 4.1-17.6 QB GLU 90 - H GLU 390 far 0 100 0 - 4.5-17.6 HG3 GLN 59 - H GLU 390 far 0 73 0 - 8.1-20.5 HG2 GLU 113 - H GLU 90 far 0 99 0 - 8.4-10.7 QG GLN 82 - H GLU 90 far 0 63 0 - 9.2-12.5 HG2 GLN 59 - H GLU 390 far 0 60 0 - 9.6-21.8 HG3 GLN 64 - H GLU 390 far 0 98 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 4.31 A increased from 3.45 A): 1 out of 7 assignments used, quality = 1.00: HB2 LEU 89 + H GLU 90 OK 100 100 100 100 2.2-4.0 1.8/1146=85, 4.6=81, 3.9/404=60, 3.0/1145=56...(11) HG3 GLU 85 - H GLU 90 far 2 98 3 - 4.3-7.9 HB2 LEU 89 - H GLU 390 far 0 100 0 - 5.1-17.5 HG3 GLU 85 - H GLU 390 far 0 98 0 - 7.6-18.9 HG3 GLU 114 - H GLU 390 far 0 100 0 - 7.7-20.8 HB2 GLN 64 - H GLU 390 far 0 92 0 - 9.4-18.0 HB2 GLN 64 - H GLU 90 far 0 92 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.67 A increased from 3.93 A): 1 out of 7 assignments used, quality = 0.90: HG LEU 89 + H GLU 90 OK 90 97 93 100 2.2-5.2 3.0/1146=77, 3.0/1144=71, 363/3.6=69, 3186=64...(9) HG LEU 89 - H GLU 390 far 0 97 0 - 6.3-19.5 HG3 PRO 109 - H GLU 90 far 0 65 0 - 8.5-12.6 QD LYS 80 - H GLU 390 far 0 83 0 - 9.1-19.8 HG3 PRO 109 - H GLU 390 far 0 65 0 - 9.3-22.9 HG2 ARG 70 - H GLU 390 far 0 76 0 - 9.8-20.4 Violated in 2 structures by 0.04 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 99 2.0-3.8 1.8/1144=66, 4.6=63, 1131/404=57, 3.0/1145=47...(12) HB3 LEU 62 - H GLU 390 poor 14 71 20 - 3.6-15.4 HB3 LEU 86 - H GLU 90 far 5 100 5 - 4.5-6.9 HB3 LEU 65 - H GLU 90 far 0 97 0 - 5.2-7.7 HB3 LEU 62 - H GLU 90 far 0 71 0 - 5.9-11.9 HB3 LEU 65 - H GLU 390 far 0 97 0 - 6.1-13.5 HB3 LEU 89 - H GLU 390 far 0 99 0 - 6.1-18.4 HB3 LEU 86 - H GLU 390 far 0 100 0 - 7.8-19.2 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 90 far 11 63 18 - 3.4-5.7 QD1 LEU 65 + H GLU 390 far 0 63 0 - 4.7-9.9 QD2 LEU 93 + H GLU 90 far 0 90 0 - 5.1-8.1 QD2 LEU 93 + H GLU 390 far 0 90 0 - 7.8-17.7 HG LEU 73 + H GLU 90 far 0 97 0 - 8.4-11.4 Violated in 19 structures by 0.68 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 93 - H GLU 90 poor 12 89 38 36 4.3-7.4 7.5/406=18, ~3277=15, 3270/5.4=9 HG LEU 65 - H GLU 90 far 0 68 0 - 5.4-8.8 HG LEU 65 - H GLU 390 far 0 68 0 - 6.6-13.0 QD1 LEU 93 - H GLU 390 far 0 89 0 - 8.0-18.4 QD1 LEU 118 - H GLU 390 far 0 83 0 - 9.6-19.4 QD2 LEU 68 - H GLU 90 far 0 89 0 - 9.7-11.9 QD1 LEU 118 - H GLU 90 far 0 83 0 - 9.9-12.2 Violated in 18 structures by 0.42 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 8 assignments used, quality = 0.00: QD PHE 92 - H GLN 391 poor 20 100 35 56 3.0-12.0 424/420=13, 2760/1159=13, 2395/1154=12, 2402/1153=10...(10) QD PHE 92 - H GLN 91 far 2 100 3 - 5.4-6.1 H PHE 50 - H GLN 91 far 0 81 0 - 6.1-9.9 HZ PHE 92 - H GLN 391 far 0 73 0 - 6.6-15.8 HE22 GLN 59 - H GLN 391 far 0 100 0 - 7.5-20.6 H LEU 96 - H GLN 391 far 0 85 0 - 8.2-17.3 H LEU 96 - H GLN 91 far 0 85 0 - 8.5-10.4 HZ PHE 92 - H GLN 91 far 0 73 0 - 8.8-10.3 Violated in 7 structures by 0.19 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.53: HZ PHE 47 + H GLN 91 OK 53 87 63 98 1.8-5.1 87/3.0=51, 3153/3155=42, 85=39, 288/3.3=30...(13) H LEU 86 - H GLN 91 far 0 99 0 - 5.2-8.5 HZ PHE 47 - H GLN 391 far 0 87 0 - 6.7-15.1 H LEU 86 - H GLN 391 far 0 99 0 - 7.7-15.8 Violated in 1 structures by 0.04 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 2.6-2.9 3.0=100 HA PHE 92 - H GLN 391 far 2 97 3 - 3.8-14.6 HA PHE 92 - H GLN 91 far 0 97 0 - 4.6-5.2 HA GLN 91 - H GLN 391 far 0 95 0 - 4.9-17.7 HA PRO 112 - H GLN 391 far 0 100 0 - 5.3-14.8 HA GLN 59 - H GLN 391 far 0 65 0 - 5.5-17.4 HA PRO 112 - H GLN 91 far 0 100 0 - 5.9-8.4 HB3 SER 111 - H GLN 391 far 0 97 0 - 7.2-19.7 HA GLN 59 - H GLN 91 far 0 65 0 - 9.1-12.1 HB3 SER 111 - H GLN 91 far 0 97 0 - 9.7-13.8 HA ARG 46 - H GLN 91 far 0 100 0 - 9.9-14.3 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 7 93 8 - 3.4-7.0 HA GLU 60 + H GLN 391 far 0 85 0 - 8.0-19.4 HA LEU 86 + H GLN 391 far 0 93 0 - 8.4-17.2 HA GLU 67 + H GLN 391 far 0 99 0 - 9.1-19.8 Violated in 20 structures by 2.00 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 5.50 A increased from 4.71 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 65 + H GLN 91 OK 90 100 90 100 4.1-6.4 1171/413=77, 3140/3155=58, 291/1150=54, 2.1/1154=54...(16) QD2 LEU 65 + H GLN 391 OK 32 100 33 97 4.4-10.5 8294/4.8=72, 2402/1149=60, 3217/3.4=21, 2.1/1154=20...(10) HG2 ARG 44 - H GLN 91 far 0 98 0 - 6.4-14.0 Violated in 1 structures by 0.04 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.31 A increased from 4.06 A): 3 out of 10 assignments used, quality = 0.98: QD1 LEU 65 + H GLN 91 OK 96 99 98 99 2.5-4.4 1170/413=55, 8286/1158=40, 2.1/1153=35, 3219/3.0=31...(20) QD2 LEU 89 + H GLN 91 OK 42 98 45 94 3.8-5.8 4.8/403=46, 6.0/1157=34, 3185/1158=27, 6.3/3155=25...(12) QD1 LEU 65 + H GLN 391 OK 36 99 40 91 1.9-9.2 8284/4.8=43, 2395/1149=41, 8289/7.0=23, 3219/3.0=15...(12) QD1 LEU 87 - H GLN 91 far 5 99 5 - 4.8-7.9 QD2 LEU 89 - H GLN 391 far 2 98 3 - 4.9-14.5 QD1 LEU 87 - H GLN 391 far 0 99 0 - 5.2-10.3 QD1 LEU 84 - H GLN 391 far 0 99 0 - 7.7-14.0 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.1-10.4 QD2 LEU 45 - H GLN 91 far 0 89 0 - 8.3-13.5 Violated in 0 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 99 2.3-4.7 5.2=78, 5.4/413=50, 6.8/1157=32, ~1859=30...(13) HB3 LEU 62 - H GLN 391 poor 12 78 35 44 2.4-15.5 3.1/2312=16, ~3220=10, 8197/1159=8, 1873/3.0=5...(9) HB3 LEU 62 - H GLN 91 far 0 78 0 - 5.6-11.2 HG3 GLN 91 - H GLN 391 far 0 95 0 - 6.0-14.2 QG2 THR 56 - H GLN 391 far 0 98 0 - 9.2-16.9 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 9 73 13 - 3.4-16.3 HG LEU 89 + H GLN 91 far 0 100 0 - 4.6-7.0 QB LEU 84 + H GLN 391 far 0 65 0 - 5.7-13.1 HG LEU 89 + H GLN 391 far 0 100 0 - 6.1-17.8 HB2 LEU 62 + H GLN 91 far 0 73 0 - 6.2-10.9 QB LEU 84 + H GLN 91 far 0 65 0 - 6.8-9.0 HG3 PRO 109 + H GLN 91 far 0 83 0 - 9.0-13.5 HG2 ARG 70 + H GLN 391 far 0 90 0 - 9.4-21.1 HB2 LEU 45 + H GLN 91 far 0 65 0 - 9.6-15.6 Violated in 20 structures by 0.93 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 9 assignments used, quality = 0.88: QB GLU 90 + H GLN 91 OK 88 98 100 90 1.4-3.2 4.0=64, 3.3/403=46, 1164/413=21, 6.8/1155=11...(9) HG2 GLU 113 - H GLN 391 far 5 92 5 - 3.7-17.8 QB GLU 90 - H GLN 391 far 0 98 0 - 5.1-16.7 HB3 CYS 69 - H GLN 91 far 0 63 0 - 5.1-8.6 HB3 CYS 69 - H GLN 391 far 0 63 0 - 7.6-14.4 HG3 GLN 64 - H GLN 391 far 0 100 0 - 7.6-18.0 HG2 GLN 59 - H GLN 391 far 0 78 0 - 7.8-21.4 HG2 GLU 113 - H GLN 91 far 0 92 0 - 8.5-11.9 HG3 GLN 64 - H GLN 91 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.72 A increased from 4.20 A): 1 out of 6 assignments used, quality = 0.92: HB2 PHE 92 + H GLN 91 OK 92 95 100 97 4.0-4.8 4.0/413=70, 3168/6.9=29, 8286/1154=29, 7.2=28...(14) HB2 PHE 92 - H GLN 391 far 17 95 18 - 3.9-15.0 HD2 ARG 66 - H GLN 391 far 7 68 10 - 3.9-18.3 HA CYS 69 - H GLN 91 far 0 100 0 - 6.5-10.9 HD2 ARG 66 - H GLN 91 far 0 68 0 - 8.8-11.8 HA CYS 69 - H GLN 391 far 0 100 0 - 9.8-15.7 Violated in 1 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.72 A increased from 3.97 A): 2 out of 13 assignments used, quality = 0.97: QG1 VAL 88 + H GLN 91 OK 94 100 95 99 3.9-5.7 8203/1150=62, 3.2/3155=60, 1169/413=50, 4.0/368=30...(14) QG1 VAL 88 + H GLN 391 OK 46 100 48 97 1.6-10.9 2.1/1160=90, 2760/1149=43, 2769/420=17, 2262/2312=15...(9) QD1 LEU 93 - H GLN 91 poor 16 73 35 64 4.5-7.7 6.7/1158=29, 7.5/413=25, 766/7.9=16, 3296/6.8=16 QD2 LEU 86 - H GLN 91 far 2 81 3 - 4.8-8.2 QD1 LEU 93 - H GLN 391 far 0 73 0 - 8.1-17.1 QD2 LEU 86 - H GLN 391 far 0 81 0 - 8.4-13.8 QD2 LEU 118 - H GLN 391 far 0 100 0 - 9.1-18.7 QD2 LEU 118 - H GLN 91 far 0 100 0 - 9.5-13.3 QD1 LEU 118 - H GLN 391 far 0 81 0 - 9.6-17.7 HB3 LEU 96 - H GLN 91 far 0 98 0 - 9.7-12.6 HB3 LEU 96 - H GLN 391 far 0 98 0 - 9.9-19.1 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.9-12.5 Violated in 1 structures by 0.05 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 5 assignments used, quality = 0.00: QG2 VAL 88 - H GLN 391 poor 9 97 45 21 3.1-11.7 2.1/1159=15, 3148/2312=7 QG2 VAL 88 - H GLN 91 far 7 97 8 - 4.0-6.3 QG1 VAL 119 - H GLN 391 far 0 99 0 - 7.2-15.9 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.6-10.8 Violated in 8 structures by 0.25 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 2.1-4.0 3.5=100 HG3 GLN 91 - HE22 GLN 391 poor 12 98 30 41 3.8-12.5 3224/1.7=10, 1.8/1163=9, 3223=8, ~3227=6...(9) HB3 LEU 62 - HE22 GLN 391 poor 7 68 38 27 3.3-17.1 ~8208=12, ~3222=10, 1155/6.7=4, 1873/1858=3 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 6.0-16.2 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 6.2-11.9 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 6.4-11.0 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 5.29 A increased from 4.46 A): 2 out of 9 assignments used, quality = 0.96: QB ALA 95 + HE22 GLN 91 OK 94 99 95 100 2.3-4.9 1719=98, 1720/1.7=81, 2.9/446=73, ~447=59...(9) QG ARG 48 + HE22 GLN 91 OK 39 100 43 91 3.5-8.5 3.4/1995=60, ~1996=46, ~414=46, 1064/1.7=17 QG ARG 66 - HE22 GLN 391 poor 16 63 25 - 2.7-18.5 QB ALA 95 - HE22 GLN 391 lone 5 99 40 14 2.9-10.0 8163/446=8, 1720/1.7=5 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 7.2-13.3 QG ARG 48 - HE22 GLN 391 far 0 100 0 - 8.2-17.3 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.3-13.4 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 9.2-13.1 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.2-3.8 3.5=100 HG2 GLN 91 - HE22 GLN 391 poor 12 99 30 38 3.7-12.7 3226=10, 1.8/1161=8, ~3224=7, 3227/1.7=7...(9) HG LEU 87 - HE22 GLN 91 far 0 78 0 - 6.7-11.7 HG3 PRO 112 - HE22 GLN 391 far 0 98 0 - 7.7-17.4 HG LEU 87 - HE22 GLN 391 far 0 78 0 - 8.6-14.7 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 8.7-13.1 HG LEU 84 - HE22 GLN 391 far 0 96 0 - 9.9-20.0 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 3.9-5.4 1157/413=89, 1143/406=70, 6.4=64, 5.4/2935=51...(14) QB GLU 90 - H PHE 392 poor 9 100 38 24 3.9-15.8 7.6/2769=10, 8.1/424=7, 2267/2317=6, 2267/1172=3 HG3 GLN 64 - H PHE 392 far 7 98 8 - 6.0-16.2 HG2 GLU 113 - H PHE 392 far 5 99 5 - 3.0-16.2 HG2 GLN 59 - H PHE 392 far 5 60 8 - 5.5-19.2 HG3 GLN 59 - H PHE 392 far 4 73 5 - 5.4-18.0 HG2 GLU 113 - H PHE 92 far 0 99 0 - 7.5-10.8 HG3 GLN 64 - H PHE 92 far 0 98 0 - 7.5-10.9 HG3 GLN 59 - H PHE 92 far 0 73 0 - 9.7-12.3 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 = 0.96: HB VAL 88 + H PHE 92 OK 96 100 98 98 4.0-6.1 2.1/1169=75, 3.0/3158=71, 6.1/2935=45, 7.8/406=29...(6) HB VAL 88 - H PHE 392 far 18 100 18 - 4.9-11.9 HB2 LEU 87 - H PHE 92 far 2 100 3 - 6.1-9.1 HB2 LEU 87 - H PHE 392 far 0 100 0 - 8.9-14.3 Violated in 5 structures by 0.05 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 5.37 A increased from 4.29 A): 3 out of 10 assignments used, quality = 0.98: QB ALA 61 + H PHE 92 OK 89 99 90 99 3.7-5.7 1598/1170=81, 1597/1171=57, 158/6.5=41, 1595/1172=36...(12) HB3 PRO 112 + H PHE 92 OK 78 98 90 88 3.6-6.0 3796/1169=56, 3795/1170=35, 3751/1172=28, 144/4.5=22...(6) QB ALA 61 + H PHE 392 OK 29 99 30 97 4.0-10.1 8145/4.4=81, 8146/6.4=51, 4.9/428=27, 1595/1172=17...(13) HB3 PRO 112 - H PHE 392 poor 20 98 20 - 3.3-12.0 HB3 GLU 113 - H PHE 392 far 4 85 5 - 5.2-18.3 HG LEU 96 - H PHE 92 far 0 71 0 - 6.4-10.3 HG LEU 96 - H PHE 392 far 0 71 0 - 7.9-15.2 HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.4-11.6 HB3 PRO 109 - H PHE 392 far 0 95 0 - 8.5-17.5 HB3 GLU 113 - H PHE 92 far 0 85 0 - 9.8-12.5 Violated in 0 structures by 0.00 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 - 5.2-7.1 HB3 LEU 87 + H PHE 92 far 0 71 0 - 5.2-8.4 HG LEU 89 + H PHE 392 far 0 89 0 - 6.5-16.4 HB3 LEU 87 + H PHE 392 far 0 71 0 - 7.4-13.1 Violated in 20 structures by 1.50 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 5.17 A increased from 4.60 A): 3 out of 8 assignments used, quality = 0.93: HB3 LEU 65 + H PHE 92 OK 81 90 90 100 3.0-6.3 3.1/1170=89, 3.1/1171=78, 315/425=54, ~3230=50...(10) HB3 LEU 89 + H PHE 92 OK 49 100 50 98 5.1-6.2 3.0/2935=70, 1146/406=56, 5.8/3158=39, 5.8/1164=36...(7) HB3 LEU 62 + H PHE 392 OK 30 85 45 80 1.3-13.7 3.0/428=36, 3.1/1172=20, ~3228=13, 2284/2317=10...(15) HB3 LEU 62 - H PHE 92 far 8 85 10 - 4.1-9.3 HB3 LEU 65 - H PHE 392 far 5 90 5 - 5.6-12.1 HB3 LEU 86 - H PHE 92 far 0 100 0 - 7.2-10.9 HB3 LEU 89 - H PHE 392 far 0 100 0 - 7.2-15.7 HB3 LEU 86 - H PHE 392 far 0 100 0 - 8.7-17.5 Violated in 1 structures by 0.01 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 2 out of 12 assignments used, quality = 0.96: QG1 VAL 88 + H PHE 92 OK 94 100 95 99 2.6-5.0 2769=50, 2.1/1165=47, 3.2/3158=45, 2760/4.5=38...(15) QG1 VAL 88 + H PHE 392 OK 27 100 48 56 3.5-9.9 2769=22, 1159/413=15, 2262/1172=14, 2760/424=8...(10) QD1 LEU 93 - H PHE 92 far 13 73 18 - 4.3-6.6 QD2 LEU 86 - H PHE 92 far 0 81 0 - 6.6-9.3 HB3 LEU 96 - H PHE 92 far 0 98 0 - 7.7-11.1 QD1 LEU 93 - H PHE 392 far 0 73 0 - 8.1-15.6 QD1 LEU 118 - H PHE 392 far 0 81 0 - 8.4-15.9 QD2 LEU 118 - H PHE 392 far 0 100 0 - 8.4-17.0 QD2 LEU 118 - H PHE 92 far 0 100 0 - 8.8-11.8 QD2 LEU 86 - H PHE 392 far 0 81 0 - 8.9-13.5 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.2-11.2 HB3 LEU 96 - H PHE 392 far 0 98 0 - 9.9-16.8 Violated in 1 structures by 0.06 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 1.6-3.8 3230/3.0=61, 2401=57, 2.1/1171=51, 2395/4.5=36...(25) QD1 LEU 65 - H PHE 392 poor 20 99 20 - 4.1-8.2 QD2 LEU 89 - H PHE 92 poor 17 76 23 - 3.8-5.6 QD2 LEU 89 - H PHE 392 far 0 76 0 - 4.7-13.1 QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.7-8.5 QD1 LEU 87 - H PHE 392 far 0 81 0 - 6.7-10.8 QD1 LEU 84 - H PHE 92 far 0 81 0 - 8.9-11.4 QD1 LEU 84 - H PHE 392 far 0 81 0 - 9.2-13.8 Violated in 1 structures by 0.01 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.90: QD2 LEU 65 + H PHE 92 OK 90 100 90 100 2.7-5.4 2.1/1170=90, 3229/3.0=61, 2409=56, ~3230=50...(21) QD2 LEU 65 - H PHE 392 far 0 100 0 - 5.2-9.0 HG2 ARG 44 - H PHE 92 far 0 100 0 - 8.6-16.2 Violated in 2 structures by 0.07 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 5.50 A increased from 4.88 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 1.9-5.6 2374/1171=76, 2317=67, 2262/1169=66, 2261/1170=64...(24) QD2 LEU 62 + H PHE 392 OK 47 100 48 100 1.2-9.1 8215/4.4=81, 8216/6.4=49, 8217/430=44, 3.9/428=34...(27) HB3 ARG 44 - H PHE 92 far 0 99 0 - 9.5-14.2 QD1 LEU 73 - H PHE 92 far 0 99 0 - 9.5-11.4 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 = 0.75: QD2 LEU 62 + H LEU 93 OK 52 100 53 99 1.5-6.9 2308/440=51, 8212/4.7=46, 3238/444=42, 3228/3.6=41...(25) QD2 LEU 62 + H LEU 393 OK 47 100 48 99 1.8-9.9 8215/4.5=71, 8217/4.6=57, 8216/6.6=39, 2313=20...(25) Violated in 1 structures by 0.00 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 0 out of 8 assignments used, quality = 0.00: HG2 GLN 101 - H GLY 94 poor 15 73 48 42 4.4-6.6 3503/1181=32, 1183/8.0=11, 4106/433=3 HG3 GLU 60 - H GLY 394 far 5 100 5 - 5.5-18.6 HB VAL 88 - H GLY 394 far 0 65 0 - 6.6-15.2 HB VAL 88 - H GLY 94 far 0 65 0 - 7.9-9.5 HG2 GLN 101 - H GLY 394 far 0 73 0 - 8.6-20.0 HG3 GLU 60 - H GLY 94 far 0 100 0 - 9.4-12.5 QG GLU 99 - H GLY 394 far 0 96 0 - 9.8-19.2 HB2 LEU 87 - H GLY 94 far 0 76 0 - 9.9-12.7 Violated in 2 structures by 0.10 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 11 assignments used, quality = 0.00: HG2 PRO 58 + H LEU 393 far 7 99 8 - 4.5-16.4 HG3 GLU 114 + H LEU 393 far 2 100 3 - 5.0-19.8 HB VAL 119 + H LEU 393 far 2 100 3 - 5.3-17.4 HB2 LEU 89 + H LEU 93 far 2 100 3 - 5.3-6.5 HB2 LEU 89 + H LEU 393 far 0 100 0 - 5.6-17.0 HG2 PRO 58 + H LEU 93 far 0 99 0 - 7.1-11.3 HB VAL 119 + H LEU 93 far 0 100 0 - 7.3-12.0 HB2 GLN 64 + H LEU 93 far 0 92 0 - 8.8-12.6 HG3 GLU 114 + H LEU 93 far 0 100 0 - 9.1-12.3 HB2 GLN 64 + H LEU 393 far 0 92 0 - 9.6-17.7 HG3 GLU 85 + H LEU 93 far 0 98 0 - 9.7-12.9 Violated in 16 structures by 0.46 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 2.4-4.2 3280=82, 1.8/1178=79, 3.1/1179=62, 4.0/438=60...(16) HB3 GLN 101 - H GLY 94 far 2 100 3 - 4.8-9.1 HB3 GLU 113 - H GLY 394 far 0 60 0 - 5.7-21.0 HB2 LEU 65 - H GLY 94 far 0 100 0 - 5.9-9.3 HB2 LEU 93 - H GLY 394 far 0 89 0 - 5.9-21.1 HB2 LEU 65 - H GLY 394 far 0 100 0 - 6.4-16.4 HG LEU 118 - H GLY 394 far 0 95 0 - 6.5-19.4 HB VAL 104 - H GLY 94 far 0 87 0 - 7.1-11.0 HB VAL 104 - H GLY 394 far 0 87 0 - 7.7-19.4 HG LEU 118 - H GLY 94 far 0 95 0 - 9.2-11.9 HB3 GLN 101 - H GLY 394 far 0 100 0 - 9.4-22.4 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.97: QB ALA 95 + H GLY 94 OK 97 99 98 100 3.5-4.5 2.9/431=83, 1725=65, 3274/3.6=55, 2.1/434=52...(20) QG ARG 48 - H GLY 94 far 14 96 15 - 3.9-13.3 QB ALA 95 - H GLY 394 poor 8 99 30 28 3.9-12.4 8163/423=8, 1725=6, 8167/3.0=4, 5.7/1181=3...(9) QG ARG 66 - H GLY 394 far 0 92 0 - 6.7-18.7 HG12 ILE 100 - H GLY 394 far 0 60 0 - 7.3-19.1 HG12 ILE 100 - H GLY 94 far 0 60 0 - 8.0-10.4 QG ARG 66 - H GLY 94 far 0 92 0 - 9.5-13.7 Violated in 1 structures by 0.01 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 4.20 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.6-4.3 3283=91, 1.8/1176=74, 765/438=63, 3.1/1179=60...(15) HB3 LEU 93 - H GLY 394 far 2 98 3 - 4.3-20.2 HB3 LEU 89 - H GLY 394 far 0 65 0 - 5.8-18.9 HB3 LEU 65 - H GLY 94 far 0 97 0 - 6.7-9.9 HB3 LEU 65 - H GLY 394 far 0 97 0 - 7.2-16.1 HB3 LEU 89 - H GLY 94 far 0 65 0 - 7.7-9.1 HB3 LEU 86 - H GLY 94 far 0 78 0 - 9.7-13.7 Violated in 2 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 13 assignments used, quality = 0.38: QD1 LEU 93 + H GLY 94 OK 38 89 43 100 4.2-5.6 5.0=59, 3.1/1178=59, 2.1/1180=59, 3.1/1176=57...(18) QG1 VAL 88 - H GLY 394 far 5 97 5 - 4.1-12.8 QD1 LEU 93 - H GLY 394 far 2 89 3 - 4.6-17.6 QD1 LEU 118 - H GLY 394 far 0 93 0 - 5.0-16.5 HB3 LEU 96 - H GLY 94 far 0 100 0 - 5.0-7.9 QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.1-8.3 HB3 LEU 96 - H GLY 394 far 0 100 0 - 6.4-17.6 QD2 LEU 118 - H GLY 394 far 0 100 0 - 7.0-18.0 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.7-10.9 QG2 ILE 100 - H GLY 394 far 0 87 0 - 7.8-17.0 QD2 LEU 118 - H GLY 94 far 0 100 0 - 7.8-11.7 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.4-12.7 QG2 ILE 100 - H GLY 94 far 0 87 0 - 9.5-11.3 Violated in 20 structures by 0.51 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 = 0.97: QD2 LEU 93 + H GLY 94 OK 97 100 98 100 4.0-4.8 5.0=88, 2.1/1179=87, 881/3.6=82, 3.1/1178=73...(18) QD2 LEU 93 - H GLY 394 far 5 100 5 - 3.4-16.6 QD1 LEU 89 - H GLY 394 far 2 81 3 - 4.8-17.3 QD1 LEU 89 - H GLY 94 far 0 81 0 - 5.8-8.8 Violated in 1 structures by 0.00 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.50 A increased from 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + H GLY 94 OK 97 99 98 100 3.4-5.5 3332/3.6=92, 3318/1180=76, 1113/431=63, 3357/438=63...(15) QD1 LEU 96 - H GLY 394 poor 12 99 33 38 4.5-15.0 148/432=10, 165/130=7, ~3330=5, ~3340=5...(9) Violated in 0 structures by 0.00 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 + H LEU 396 far 5 95 5 - 4.6-17.6 HG2 GLN 64 + H LEU 96 far 0 99 0 - 7.4-12.6 HG2 GLN 64 + H LEU 396 far 0 99 0 - 7.9-18.4 HB3 ASP 120 + H LEU 96 far 0 95 0 - 8.8-12.8 Violated in 18 structures by 1.27 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 2 out of 10 assignments used, quality = 0.98: HG2 GLN 101 + H LEU 96 OK 97 100 98 100 2.3-5.2 4096/1186=71, 656/462=58, 3503/4.9=53, 1.8/4101=48...(14) HB2 PRO 58 + H LEU 396 OK 27 78 48 74 2.2-13.6 1.8/8254=29, 3.0/2162=16, ~3341=11, 3337/4.1=11...(12) HB2 PRO 58 - H LEU 96 poor 11 78 33 45 4.6-7.7 3324/1188=18, 3333/3.8=13, ~3345=8, 3337/3.8=7...(7) HG3 GLU 60 - H LEU 396 far 2 89 3 - 5.3-17.2 HG2 GLN 101 - H LEU 396 far 0 100 0 - 5.4-16.3 HG3 GLU 60 - H LEU 96 far 0 89 0 - 6.2-10.2 QG GLN 105 - H LEU 96 far 0 60 0 - 6.8-10.8 HB2 PRO 98 - H LEU 96 far 0 63 0 - 7.3-9.5 QG GLN 105 - H LEU 396 far 0 60 0 - 8.2-17.5 HB2 PRO 98 - H LEU 396 far 0 63 0 - 9.8-22.4 Violated in 0 structures by 0.00 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 = 0.82: HG3 GLN 101 + H LEU 96 OK 72 76 95 100 3.8-6.3 3.8/462=71, 1.8/1183=68, 4101=60, 4092/4.9=48...(14) HB2 GLN 101 + H LEU 96 OK 36 65 55 100 3.6-6.6 3.0/462=80, 3.0/1183=58, 3.0/4101=55, 3506/1188=40...(12) HB3 PRO 97 - H LEU 96 far 5 100 5 - 5.9-6.8 HB3 GLU 60 - H LEU 396 far 4 71 5 - 5.2-18.0 HB2 GLN 101 - H LEU 396 far 0 65 0 - 6.4-16.7 HG3 GLN 101 - H LEU 396 far 0 76 0 - 6.4-17.6 HB3 PRO 97 - H LEU 396 far 0 100 0 - 6.7-16.8 QB GLU 54 - H LEU 396 far 0 96 0 - 7.0-15.3 HB3 GLU 60 - H LEU 96 far 0 71 0 - 7.8-10.2 QB GLU 54 - H LEU 96 far 0 96 0 - 8.4-10.9 HB2 GLU 113 - H LEU 396 far 0 95 0 - 8.9-21.1 QB GLU 99 - H LEU 396 far 0 90 0 - 9.0-17.6 QB GLU 99 - H LEU 96 far 0 90 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 4.23 A increased from 3.38 A): 1 out of 9 assignments used, quality = 0.99: HG LEU 96 + H LEU 96 OK 99 100 100 99 1.5-4.0 3.0/1186=75, 4.9=65, 2.1/1188=61, 2.1/1189=58...(9) QB ALA 61 - H LEU 96 poor 15 81 50 38 2.3-5.3 3310/3.6=23, 919/3.0=10, 1746/4.9=10 HG LEU 96 - H LEU 396 far 5 100 5 - 2.7-13.4 QB ALA 61 - H LEU 396 lone 3 81 30 12 3.5-11.1 3310/3.6=7, 1746/1189=2, 8.2/164=1, 1603/6.8=1 HB3 PRO 109 - H LEU 396 far 0 93 0 - 7.8-19.2 HB2 LEU 122 - H LEU 396 far 0 73 0 - 8.3-21.2 HB3 PRO 109 - H LEU 96 far 0 93 0 - 9.0-13.4 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.1-14.3 QB ARG 66 - H LEU 396 far 0 97 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.61: HB2 LEU 96 + H LEU 96 OK 61 63 100 97 2.1-3.3 3.8=76, 3.0/1185=35, 3.1/1188=34, 3.1/1189=32...(12) HB2 LEU 96 - H LEU 396 far 0 63 0 - 4.2-15.1 HG12 ILE 100 - H LEU 96 far 0 100 0 - 4.9-7.4 HG12 ILE 100 - H LEU 396 far 0 100 0 - 5.4-15.5 QB ALA 63 - H LEU 396 far 0 76 0 - 7.0-17.0 QB ALA 63 - H LEU 96 far 0 76 0 - 8.2-10.8 HB3 LEU 122 - H LEU 396 far 0 100 0 - 9.7-21.0 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 4.01 A increased from 3.77 A): 2 out of 12 assignments used, quality = 0.92: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.0-4.0 3.8=100 QD1 ILE 100 + H LEU 96 OK 21 73 33 89 4.1-5.4 2728/4.8=32, 3472/4.9=31, 2731/4.8=29, 3487=28...(13) QD1 ILE 100 - H LEU 396 lone 3 73 40 11 3.0-11.8 3472/1189=7, 2731/3427=1, 3487=1 QD1 LEU 118 - H LEU 396 far 3 63 5 - 4.0-15.7 HB3 LEU 96 - H LEU 396 far 2 90 3 - 4.6-13.9 QG2 ILE 100 - H LEU 396 far 0 100 0 - 5.6-14.1 QD2 LEU 118 - H LEU 396 far 0 97 0 - 6.3-17.3 QG2 ILE 100 - H LEU 96 far 0 100 0 - 6.5-8.8 QD1 LEU 118 - H LEU 96 far 0 63 0 - 6.9-10.6 QD2 LEU 118 - H LEU 96 far 0 97 0 - 7.4-11.5 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.6-10.8 QG1 VAL 88 - H LEU 396 far 0 100 0 - 8.0-14.5 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 4.72 A increased from 3.78 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 1.7-3.9 4.9=90, 3.1/1186=84, 3317/3.8=82, 2.1/1185=72...(19) QD1 LEU 96 - H LEU 396 far 7 100 8 - 1.3-12.9 Violated in 0 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.28 A increased from 3.81 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 1.7-4.3 3.1/1186=74, 1743/3.8=68, 4.9=67, 2.1/1188=63...(23) QD2 LEU 96 + H LEU 396 OK 22 99 48 48 2.1-10.6 3311/3.6=17, 3347=11, 8178/8254=8, 1112/4.5=7...(12) 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 = 0.75: HA PRO 97 + H GLU 99 OK 75 87 98 89 3.8-4.5 2.5/3444=48, 2.5/3445=45, 6.5=32, 3403/5.0=16...(8) HA PRO 97 - H GLU 399 far 0 87 0 - 7.1-20.7 HA HIS 51 - H GLU 99 far 0 76 0 - 8.3-15.0 Violated in 1 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 12 assignments used, quality = 0.98: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.1-3.0 3.2=100 HB2 GLN 101 - H GLU 99 far 8 83 10 - 3.7-4.9 HG3 GLN 101 - H GLU 99 far 2 90 3 - 3.8-7.4 HB3 PRO 97 - H GLU 99 far 0 100 0 - 3.9-4.7 QB GLU 54 - H GLU 399 far 0 85 0 - 4.2-16.9 HB2 GLU 125 - H GLU 99 far 0 78 0 - 4.8-14.9 QB GLU 54 - H GLU 99 far 0 85 0 - 5.3-9.7 HB3 PRO 97 - H GLU 399 far 0 100 0 - 7.0-19.3 QB GLU 99 - H GLU 399 far 0 98 0 - 7.5-18.1 HB2 GLU 125 - H GLU 399 far 0 78 0 - 8.3-21.1 HG3 GLN 101 - H GLU 399 far 0 90 0 - 8.4-20.7 HB2 GLN 101 - H GLU 399 far 0 83 0 - 8.7-20.3 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.7-2.2 4.3=77, 243/224=49, 416/3.0=47, 6.9/453=17...(10) HG2 GLN 101 - H GLU 99 far 2 97 3 - 4.2-7.1 QG GLU 99 - H GLU 399 far 0 68 0 - 6.4-16.6 HB2 PRO 58 - H GLU 399 far 0 60 0 - 8.5-16.0 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.4-12.2 HG2 GLN 101 - H GLU 399 far 0 97 0 - 9.4-20.7 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 3 out of 13 assignments used, quality = 1.00: QD1 ILE 100 + H GLU 99 OK 96 97 100 100 2.7-5.7 3488/224=66, 3489/453=55, ~1612=47, 6.2/1192=46...(15) QG2 ILE 100 + H GLU 99 OK 96 98 98 100 3.4-5.3 1612/3.2=86, 4.0/224=78, 2034/3.0=70, 1613/4.3=69...(15) HB3 LEU 96 + H GLU 99 OK 20 60 40 84 5.2-8.8 6.1/1190=44, 8.1/3444=23, 8.1/3445=22, 4.8/465=15...(11) QD1 ILE 100 - H GLU 399 far 10 97 10 - 5.0-13.0 QG2 ILE 100 - H GLU 399 poor 8 98 23 37 4.4-13.6 3449/3.6=36, 3405/5.0=1 QD2 LEU 122 - H GLU 99 far 8 76 10 - 4.8-10.0 QQG VAL 104 - H GLU 399 far 4 85 5 - 5.1-15.1 QD1 LEU 122 - H GLU 399 far 4 78 5 - 2.5-15.1 QD2 LEU 122 - H GLU 399 far 4 76 5 - 3.9-14.8 QQG VAL 104 - H GLU 99 far 0 85 0 - 5.8-7.0 QD1 LEU 122 - H GLU 99 far 0 78 0 - 6.1-8.7 QD2 LEU 118 - H GLU 399 far 0 73 0 - 6.5-17.7 HB3 LEU 96 - H GLU 399 far 0 60 0 - 8.1-17.3 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 = 0.97: HG2 GLN 101 + HE21 GLN 101 OK 97 100 100 97 2.1-2.7 3.5=80, 3.0/1197=35, 4096/1198=26, 656/475=23...(15) HB2 PRO 58 - HE21 GLN 401 lone 5 78 38 15 2.0-15.8 1203/1.7=3, 1.8/1196=2, 1183/452=2, 3.9/163=2...(8) HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 5.5-7.5 QG GLN 105 - HE21 GLN 101 far 0 60 0 - 6.0-8.8 HG2 GLU 114 - HE21 GLN 401 far 0 85 0 - 6.6-23.7 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 6.8-10.0 HG2 GLN 101 - HE21 GLN 401 far 0 100 0 - 7.2-19.3 QG GLN 105 - HE21 GLN 401 far 0 60 0 - 7.5-20.0 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 7.8-13.3 HG3 GLU 60 - HE21 GLN 401 far 0 89 0 - 7.9-19.7 Violated in 0 structures by 0.00 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 59 + HE21 GLN 401 far 0 100 0 - 5.8-22.4 Violated in 20 structures by 4.04 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 70 99 73 98 2.2-4.4 3.0/1194=59, 1.8/1197=55, 4.5=53, 3.0/475=32...(14) HB3 PRO 58 - HE21 GLN 401 poor 6 97 30 21 3.1-14.7 8254/452=5, 1.8/1194=4, 2138/1658=4, 3.9/481=3...(7) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.4-7.0 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 5.7-10.6 HB2 GLN 101 - HE21 GLN 401 far 0 99 0 - 6.5-19.6 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 7.1-19.6 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 7.7-9.1 HG3 GLN 101 - HE21 GLN 401 far 0 97 0 - 7.7-20.5 QB GLU 99 - HE21 GLN 401 far 0 87 0 - 8.1-19.7 HB2 GLU 125 - HE21 GLN 101 far 0 100 0 - 9.3-19.7 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 4.26 A increased from 3.79 A): 1 out of 16 assignments used, quality = 0.85: HB3 GLN 101 + HE21 GLN 101 OK 85 87 98 100 2.2-4.3 4.5=87, 3.0/1194=75, 3.0/475=47, 1.8/1196=37...(15) HB VAL 104 - HE21 GLN 401 far 5 100 5 - 2.4-18.7 HB2 PRO 109 - HE21 GLN 401 far 4 78 5 - 4.7-21.2 HG LEU 93 - HE21 GLN 101 far 3 63 5 - 4.2-10.1 HG LEU 93 - HE21 GLN 401 far 2 63 3 - 4.3-21.0 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 4.9-7.9 QB ARG 123 - HE21 GLN 401 far 0 100 0 - 7.1-19.9 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 7.2-8.7 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 7.5-14.5 HB2 ARG 103 - HE21 GLN 401 far 0 65 0 - 7.7-21.0 HB3 GLN 101 - HE21 GLN 401 far 0 87 0 - 7.8-21.3 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 8.8-10.9 HB3 PRO 98 - HE21 GLN 401 far 0 83 0 - 9.7-25.0 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 9.8-12.6 HB2 LEU 65 - HE21 GLN 101 far 0 78 0 - 9.8-13.4 HB2 GLU 53 - HE21 GLN 401 far 0 100 0 - 9.9-19.8 Violated in 1 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 1.8-3.9 4096/1194=59, 4090/3.5=44, 3.1/1201=35, 3339/475=33...(16) HG12 ILE 100 - HE21 GLN 401 far 15 85 18 - 3.9-17.4 HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 5.4-7.3 HB2 LEU 96 - HE21 GLN 401 far 0 93 0 - 5.5-18.1 QB ALA 63 - HE21 GLN 401 far 0 98 0 - 9.0-19.1 HB3 LEU 122 - HE21 GLN 401 far 0 97 0 - 9.5-22.3 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.24: QB ALA 115 + HE21 GLN 401 OK 24 97 33 76 1.8-14.8 1207/1.7=67, 982/481=11, 1679/1201=11, 4.6/1658=6 HB3 LEU 93 - HE21 GLN 101 far 7 71 10 - 4.1-9.1 HB3 LEU 93 - HE21 GLN 401 far 2 71 3 - 5.4-21.2 QB ALA 115 - HE21 GLN 101 far 0 97 0 - 5.8-9.5 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 7.0-17.9 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 9.8-14.8 Violated in 15 structures by 1.51 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 5.14 A increased from 4.33 A): 5 out of 14 assignments used, quality = 0.96: HB3 LEU 96 + HE21 GLN 101 OK 76 78 98 100 2.1-5.1 1.8/1198=95, 3599/3.5=54, 3.1/1201=49, 3.1/1202=43...(17) QQG VAL 104 + HE21 GLN 101 OK 59 68 90 97 4.3-5.6 3596/3.5=45, 3501/475=42, 3591/1201=33, 4093/3.5=33...(12) QD1 ILE 100 + HE21 GLN 101 OK 36 87 43 98 3.6-6.4 8114/58=37, 3472/1202=35, 7.2/1197=33, 2725/4.5=33...(14) QD1 ILE 100 + HE21 GLN 401 OK 24 87 40 70 1.7-13.6 3485/58=36, 3472/1202=14, 1208/1.7=13, 3.0/1675=11...(11) QG2 ILE 100 + HE21 GLN 401 OK 21 100 35 59 4.1-15.1 3449/3436=33, 1675=16, 1208/1.7=12, ~1208=8...(7) HB3 LEU 96 - HE21 GLN 401 poor 16 78 30 66 3.8-16.7 1208/1.7=26, 3.1/1201=18, 3.1/1202=18, ~1209=13...(7) QQG VAL 104 - HE21 GLN 401 far 10 68 15 - 3.0-14.8 QD2 LEU 118 - HE21 GLN 401 far 9 89 10 - 4.6-18.7 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 6.7-16.6 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 6.7-8.3 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.9-10.4 QG1 VAL 88 - HE21 GLN 401 far 0 98 0 - 8.4-16.5 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 9.2-12.3 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 5.16 A increased from 4.86 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 3.2-5.1 3.1/1198=80, 3503/3.5=76, 4092/3.5=69, 3331/475=62...(23) QD1 LEU 96 + HE21 GLN 401 OK 36 100 40 90 2.9-14.9 1679/1199=46, 239/58=37, 1209/1.7=21, 2.1/1202=20...(14) 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 = 0.95: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 1.6-5.9 3.1/1198=86, 2.1/1201=63, 3505/3.5=57, 3502/475=53...(23) QD2 LEU 96 + HE21 GLN 401 OK 37 92 48 85 2.1-12.9 3346/58=35, 2.1/1201=23, ~1209=18, ~1208=18...(21) 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 2.7-3.7 3.5=100 HB2 PRO 58 - HE22 GLN 401 lone 5 90 38 14 1.6-17.2 1194/1.7=4, 3324/1209=3, 2172/482=2, ~2163=2...(6) HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 5.4-7.3 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 6.2-8.7 HG2 GLN 101 - HE22 GLN 401 far 0 100 0 - 6.2-20.7 HG2 GLU 114 - HE22 GLN 401 far 0 95 0 - 6.2-24.9 QG GLN 105 - HE22 GLN 401 far 0 76 0 - 6.5-21.0 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 7.5-11.6 HG3 GLU 60 - HE22 GLN 401 far 0 76 0 - 8.1-20.9 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 8.7-14.9 HG2 GLU 60 - HE22 GLN 401 far 0 60 0 - 9.4-21.6 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 9.6-15.5 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 12 assignments used, quality = 0.99: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 2.4-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 73 95 78 100 3.6-4.7 4.5=82, ~1197=54, ~1194=47, 3.0/477=39...(13) HB2 GLU 113 - HE22 GLN 401 far 2 65 3 - 4.7-24.6 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 5.7-8.2 HB3 PRO 97 - HE22 GLN 401 far 0 98 0 - 6.1-21.1 HB2 GLN 101 - HE22 GLN 401 far 0 95 0 - 6.2-21.0 HG3 GLN 101 - HE22 GLN 401 far 0 98 0 - 6.3-21.8 QB GLU 99 - HE22 GLN 401 far 0 100 0 - 7.2-20.8 QB GLU 54 - HE22 GLN 401 far 0 68 0 - 7.2-19.1 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.4-9.8 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 9.5-13.6 HB2 GLU 125 - HE22 GLN 101 far 0 92 0 - 9.9-20.9 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 10 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.4-4.6 4.5=100 HG LEU 118 - HE22 GLN 401 far 7 100 8 - 3.3-21.6 HB2 LEU 93 - HE22 GLN 101 far 5 100 5 - 4.1-7.7 HB2 LEU 93 - HE22 GLN 401 far 2 100 3 - 5.0-22.8 HB3 GLU 113 - HE22 GLN 401 far 2 90 3 - 4.5-24.7 HB3 PRO 112 - HE22 GLN 401 far 0 68 0 - 6.2-19.5 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 6.4-22.2 HB3 GLN 101 - HE22 GLN 401 far 0 90 0 - 6.7-22.7 HB3 ARG 103 - HE22 GLN 401 far 0 87 0 - 8.0-23.1 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 5.50 A increased from 4.64 A): 2 out of 6 assignments used, quality = 0.83: HB2 LEU 96 + HE22 GLN 101 OK 79 81 98 100 2.8-5.5 1198/1.7=97, 4096/3.5=85, 4090/3.5=64, 3.1/1209=49...(16) HB2 LEU 96 + HE22 GLN 401 OK 21 81 38 69 4.9-19.4 1.8/1208=28, 3.1/1209=20, ~1202=15, ~1201=15...(9) HG12 ILE 100 - HE22 GLN 401 poor 17 96 38 48 3.4-18.9 3468/1209=15, 2.1/1208=13, 3.2/1208=11, ~1675=10...(6) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.7-8.8 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 8.0-24.0 QB ALA 63 - HE22 GLN 401 far 0 90 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 1 out of 4 assignments used, quality = 0.39: QB ALA 115 + HE22 GLN 401 OK 39 100 43 93 1.7-15.8 1199/1.7=90, 982/482=21, 3320/1209=12 HG LEU 62 - HE22 GLN 401 far 0 99 0 - 6.5-19.0 QB ALA 115 - HE22 GLN 101 far 0 100 0 - 6.6-9.8 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 9.4-16.0 Violated in 5 structures by 1.18 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 1 out of 11 assignments used, quality = 0.25: HB3 LEU 96 + HE22 GLN 101 OK 25 90 28 100 3.8-6.7 ~1198=70, 3599/3.5=53, 1.8/1206=44, 3.1/1209=39...(19) HB3 LEU 96 - HE22 GLN 401 poor 19 90 38 55 3.7-18.0 3.1/1209=16, ~1202=12, ~1201=12, 1.8/1206=12...(9) QD1 ILE 100 - HE22 GLN 101 poor 15 73 20 - 4.9-7.8 QD1 LEU 118 - HE22 GLN 401 poor 13 63 20 - 2.7-18.2 QD1 ILE 100 - HE22 GLN 401 poor 9 73 38 33 1.5-14.9 2.1/1206=9, ~1675=9, 1200/1.7=8, ~1200=4...(8) QG2 ILE 100 - HE22 GLN 401 poor 9 100 33 27 3.5-16.6 1675/1.7=14, 3.2/1206=8, ~1200=5, 3512/4.6=2 QD2 LEU 118 - HE22 GLN 401 far 7 97 8 - 3.1-19.9 QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 7.2-9.4 QG1 VAL 88 - HE22 GLN 401 far 0 100 0 - 7.7-17.1 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 9.0-10.9 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 10.0-13.0 Violated in 20 structures by 1.36 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 = 0.93: QD1 LEU 96 + HE22 GLN 101 OK 89 99 90 100 4.2-6.0 3503/3.5=85, 4092/3.5=79, ~1198=65, 1201/1.7=64...(20) QD1 LEU 96 + HE22 GLN 401 OK 37 99 45 82 2.6-16.0 3320/1207=42, 3.1/1208=24, 1201/1.7=23, ~1202=18...(11) Violated in 0 structures by 0.00 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.0-2.2 2.9=97, 1794/230=36, 1793/457=16, 5.6/1214=14...(10) HB3 LEU 118 - H ALA 402 far 0 97 0 - 4.9-20.2 HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.96: QQG VAL 104 + H ALA 102 OK 94 96 100 99 3.5-4.1 1586/2.9=54, 3597/3.6=49, 5.4/230=36, 5.7/1210=33...(18) QD1 ILE 100 + H ALA 102 OK 33 100 35 94 3.6-6.5 3489/467=45, 2725/3533=26, 4.2/3497=25, 3501/3.6=19...(16) QG2 ILE 100 - H ALA 402 far 0 90 0 - 4.7-15.8 QD1 LEU 122 - H ALA 102 far 0 92 0 - 4.8-6.7 QG2 ILE 100 - H ALA 102 far 0 90 0 - 4.9-6.2 QD2 LEU 122 - H ALA 102 far 0 90 0 - 4.9-8.5 QD1 ILE 100 - H ALA 402 far 0 100 0 - 5.0-14.3 QD1 LEU 122 - H ALA 402 far 0 92 0 - 5.9-17.2 QQG VAL 104 - H ALA 402 far 0 96 0 - 6.4-16.4 QD2 LEU 122 - H ALA 402 far 0 90 0 - 6.6-17.1 Violated in 1 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 = 0.89: QD1 LEU 96 + H ALA 102 OK 89 93 95 100 4.7-6.0 3331/3.6=83, 4065/1214=72, 4092/4104=66, 1140/467=63...(15) QD1 LEU 96 - H ALA 402 far 0 93 0 - 7.7-17.0 Violated in 10 structures by 0.14 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.63 A increased from 3.23 A): 2 out of 14 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 100 100 100 100 2.4-3.5 1.8/1214=78, 3533=69, 3535/457=42, 3.0/4104=39...(18) HG3 GLN 101 + H ALA 102 OK 50 100 50 99 1.9-4.8 3.0/1214=59, 4104=47, 3.0/3533=46, 4089/3.6=46...(15) HB2 GLU 125 - H ALA 102 far 0 100 0 - 5.1-16.6 QB GLU 99 - H ALA 102 far 0 97 0 - 5.4-6.2 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.8-8.3 HB3 PRO 97 - H ALA 402 far 0 78 0 - 7.2-20.1 HB2 GLU 125 - H ALA 402 far 0 100 0 - 7.3-24.3 QB GLU 99 - H ALA 402 far 0 97 0 - 7.9-19.7 HB3 PRO 58 - H ALA 402 far 0 87 0 - 7.9-16.6 HG3 GLN 101 - H ALA 402 far 0 100 0 - 8.2-21.9 HB3 PRO 58 - H ALA 102 far 0 87 0 - 8.6-12.8 QG PRO 126 - H ALA 102 far 0 97 0 - 8.6-17.5 HB2 GLN 101 - H ALA 402 far 0 100 0 - 9.6-22.2 QG PRO 126 - H ALA 402 far 0 97 0 - 9.7-24.5 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 13 assignments used, quality = 0.93: HB3 GLN 101 + H ALA 102 OK 93 97 98 98 1.7-4.0 3530=53, 1.8/3533=52, 3531/457=38, 3.0/4104=34...(15) HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.4-6.5 HB3 GLU 125 - H ALA 102 far 0 100 0 - 5.1-14.9 HB VAL 104 - H ALA 102 far 0 71 0 - 5.3-7.2 HG LEU 118 - H ALA 402 far 0 99 0 - 5.9-20.0 HB3 GLU 125 - H ALA 402 far 0 100 0 - 6.3-22.7 HG LEU 122 - H ALA 402 far 0 99 0 - 6.4-20.8 HG LEU 122 - H ALA 102 far 0 99 0 - 6.8-10.2 HB VAL 104 - H ALA 402 far 0 71 0 - 7.1-20.9 HB3 GLU 113 - H ALA 402 far 0 78 0 - 7.6-25.0 HB2 LEU 93 - H ALA 102 far 0 97 0 - 7.8-10.5 HB3 ARG 103 - H ALA 402 far 0 73 0 - 7.9-23.2 HG LEU 118 - H ALA 102 far 0 99 0 - 8.8-10.9 Violated in 2 structures by 0.06 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.55 A increased from 3.35 A): 1 out of 10 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 2.0-3.7 3605=89, 2.1/1216=84, 460/3.0=60, 1588/1594=28...(11) HB2 PRO 98 - H GLN 405 far 0 99 0 - 5.1-25.8 HG2 GLN 101 - H GLN 105 far 0 89 0 - 5.3-7.3 HG2 GLU 114 - H GLN 405 far 0 100 0 - 5.5-24.1 HG2 GLN 101 - H GLN 405 far 0 89 0 - 6.7-21.9 HB2 PRO 58 - H GLN 105 far 0 100 0 - 7.6-11.5 HB2 PRO 58 - H GLN 405 far 0 100 0 - 8.5-17.1 HG2 GLU 114 - H GLN 105 far 0 100 0 - 8.8-13.2 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.5-11.0 QG GLN 105 - H GLN 405 far 0 98 0 - 9.5-23.3 Violated in 1 structures by 0.01 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 16 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.1-2.7 3.2=72, 2.1/1215=44, 3600/3.5=29, 1587/1594=22...(9) QB GLU 114 - H GLN 405 far 2 90 3 - 3.4-20.6 HB2 LEU 118 - H GLN 105 far 0 76 0 - 4.5-9.2 HB2 LEU 118 - H GLN 405 far 0 76 0 - 4.7-22.7 HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.5-8.3 HG3 PRO 98 - H GLN 405 far 0 100 0 - 6.5-25.0 HG2 PRO 109 - H GLN 405 far 0 99 0 - 7.6-25.5 QB GLU 114 - H GLN 105 far 0 90 0 - 7.7-9.9 QG PRO 126 - H GLN 405 far 0 57 0 - 7.8-26.9 HB3 PRO 58 - H GLN 405 far 0 76 0 - 8.0-16.7 QB GLN 59 - H GLN 105 far 0 96 0 - 8.2-15.2 HB3 PRO 58 - H GLN 105 far 0 76 0 - 8.2-12.1 QB GLN 59 - H GLN 405 far 0 96 0 - 9.6-18.9 HG3 PRO 97 - H GLN 105 far 0 100 0 - 9.7-11.6 HG3 PRO 97 - H GLN 405 far 0 100 0 - 9.7-19.2 QB GLN 105 - H GLN 405 far 0 100 0 - 9.9-25.3 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 93 + H GLN 105 far 0 99 0 - 4.1-7.7 HB3 PRO 98 + H GLN 405 far 0 93 0 - 4.6-25.8 HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.7-5.8 HB2 PRO 109 + H GLN 405 far 0 96 0 - 4.8-23.7 HB2 PRO 109 + H GLN 105 far 0 96 0 - 6.1-9.0 QB ARG 123 + H GLN 405 far 0 60 0 - 6.5-22.2 HB2 GLU 113 + H GLN 405 far 0 93 0 - 6.9-22.5 HB3 PRO 98 + H GLN 105 far 0 93 0 - 9.5-11.2 Violated in 20 structures by 1.28 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.30 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 102 + H GLN 105 OK 97 97 100 100 4.8-5.2 2.1/513=94, 1794/495=70, ~1587=62, 5.7/1219=59...(12) QB ALA 102 - H GLN 405 far 0 97 0 - 8.4-22.8 Violated in 0 structures by 0.00 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 10 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.5-2.2 3.5=79, 3.2/637=50, 3601/3.0=47, 1.9/3577=45...(15) QD1 LEU 122 - H GLN 105 far 0 99 0 - 3.9-6.3 QD2 LEU 122 - H GLN 105 far 0 98 0 - 4.5-8.3 QD1 ILE 100 - H GLN 105 far 0 100 0 - 5.3-8.1 QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.9-8.0 QG2 ILE 100 - H GLN 405 far 0 76 0 - 7.1-16.9 QD1 ILE 100 - H GLN 405 far 0 100 0 - 7.7-14.7 QQG VAL 104 - H GLN 405 far 0 100 0 - 8.0-17.1 QD1 LEU 122 - H GLN 405 far 0 99 0 - 8.1-18.8 QD2 LEU 122 - H GLN 405 far 0 98 0 - 8.6-18.6 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.29 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + H GLN 105 OK 99 99 100 100 4.4-5.3 3359=95, 3591/1219=95, 3589/3577=73, 725/637=71...(7) QD1 LEU 96 - H GLN 405 far 0 99 0 - 8.8-17.3 Violated in 1 structures by 0.00 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 9 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-2.7 2.3=100 HG2 GLN 101 - HE21 GLN 105 poor 19 97 20 - 2.7-6.8 HG2 GLU 114 - HE21 GLN 405 far 0 99 0 - 4.3-23.4 HB2 PRO 58 - HE21 GLN 405 far 0 98 0 - 5.9-17.8 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 7.1-11.6 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 7.7-10.1 HB2 PRO 98 - HE21 GLN 405 far 0 92 0 - 8.3-27.1 HG2 GLN 101 - HE21 GLN 405 far 0 97 0 - 8.8-22.1 HG2 GLU 114 - HE21 GLN 105 far 0 99 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 20 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 2.5-4.0 4.0=100 QB GLU 114 - HE21 GLN 405 far 9 60 15 - 1.8-20.2 HB2 GLN 101 - HE21 GLN 105 far 3 63 5 - 4.1-7.0 HG2 PRO 109 - HE21 GLN 405 far 0 81 0 - 4.7-24.9 HB3 PRO 58 - HE21 GLN 405 far 0 97 0 - 5.4-17.3 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.2-9.2 HB2 PRO 112 - HE21 GLN 405 far 0 95 0 - 7.4-19.6 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 7.6-12.4 QG PRO 126 - HE21 GLN 405 far 0 89 0 - 8.0-28.1 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 8.2-19.9 QB GLN 59 - HE21 GLN 105 far 0 71 0 - 8.6-15.2 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 8.7-11.6 HB2 GLN 101 - HE21 GLN 405 far 0 63 0 - 9.2-22.2 HB2 GLU 125 - HE21 GLN 405 far 0 68 0 - 9.4-28.0 HG3 PRO 98 - HE21 GLN 405 far 0 89 0 - 9.4-26.2 HB2 GLU 125 - HE21 GLN 105 far 0 68 0 - 9.6-18.8 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 9.7-12.1 HB2 PRO 112 - HE21 GLN 105 far 0 95 0 - 9.7-13.2 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.9-11.9 HG3 PRO 97 - HE21 GLN 405 far 0 92 0 - 9.9-19.5 Violated in 3 structures by 0.02 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.80: QB ALA 102 + HE21 GLN 105 OK 80 87 93 100 4.4-5.7 2.1/496=91, ~1588=69, ~497=62, 1218/6.5=39...(7) QB ALA 115 - HE21 GLN 105 lone 8 76 58 18 4.4-7.7 1681/7.2=14, 8.5/1224=3 QB ALA 115 - HE21 GLN 405 lone 0 76 30 1 4.0-17.2 Violated in 2 structures by 0.01 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 5.20 A increased from 4.38 A): 1 out of 12 assignments used, quality = 0.89: QD1 LEU 93 + HE21 GLN 105 OK 89 89 100 100 2.8-5.2 3297=86, 3273/2.3=85, 2.1/1342=80, 1230/1.7=80...(8) HB3 LEU 96 - HE21 GLN 105 far 15 100 15 - 5.2-9.3 QD1 LEU 118 - HE21 GLN 105 poor 13 93 38 37 4.2-7.4 3941/8.2=23, 1230/1.7=11, 3942/5.4=6, 8.5/1223=2 QG2 ILE 100 - HE21 GLN 405 far 7 87 8 - 5.3-17.6 QD2 LEU 118 - HE21 GLN 405 lone 0 100 30 1 2.0-19.1 QD1 LEU 118 - HE21 GLN 405 lone 0 93 23 1 3.1-19.3 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 6.4-9.9 QD1 LEU 93 - HE21 GLN 405 far 0 89 0 - 6.9-21.2 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 7.3-9.8 HB3 LEU 96 - HE21 GLN 405 far 0 100 0 - 9.0-19.4 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 9.7-12.8 QG1 VAL 88 - HE21 GLN 405 far 0 97 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 11 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.4-3.1 4.0=100 HB2 LEU 118 - H GLY 106 far 6 60 10 - 4.6-9.5 HG3 PRO 98 - H GLY 406 far 0 97 0 - 5.2-25.9 QB GLU 114 - H GLY 406 far 0 78 0 - 5.3-22.9 HG2 PRO 109 - H GLY 106 far 0 93 0 - 6.6-8.7 QG PRO 126 - H GLY 406 far 0 73 0 - 6.7-28.1 HB2 LEU 118 - H GLY 406 far 0 60 0 - 7.2-25.0 QB GLU 114 - H GLY 106 far 0 78 0 - 8.2-10.5 QB GLN 105 - H GLY 406 far 0 100 0 - 9.1-27.0 QG PRO 126 - H GLY 106 far 0 73 0 - 9.4-16.7 QB GLN 59 - H GLY 106 far 0 87 0 - 9.8-17.2 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 3.8-4.8 4.7=100 HB2 PRO 98 - H GLY 406 far 4 78 5 - 4.1-27.3 HG2 GLN 101 - H GLY 406 far 0 100 0 - 7.3-23.6 HG2 GLU 114 - H GLY 406 far 0 95 0 - 7.5-26.7 HG2 GLN 101 - H GLY 106 far 0 100 0 - 8.2-9.8 QG GLN 105 - H GLY 406 far 0 76 0 - 8.9-25.1 HG2 GLU 114 - H GLY 106 far 0 95 0 - 9.8-13.5 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 10 assignments used, quality = 0.93: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.3 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 26 97 50 54 2.7-6.7 1.8/1229=22, 6.9/497=14, 4106=14, 3596/7.2=11 HG2 GLU 114 - HE22 GLN 405 far 2 99 3 - 3.6-23.4 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 5.5-12.0 HB2 PRO 58 - HE22 GLN 405 far 0 98 0 - 5.9-17.2 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 6.8-11.1 HG2 GLN 101 - HE22 GLN 405 far 0 97 0 - 7.5-20.6 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 8.1-14.4 HB2 PRO 98 - HE22 GLN 405 far 0 92 0 - 8.1-25.8 QG GLN 105 - HE22 GLN 405 far 0 90 0 - 9.4-22.0 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 5.38 A increased from 4.30 A): 2 out of 11 assignments used, quality = 0.74: HG3 GLN 101 + HE22 GLN 105 OK 61 97 93 69 1.8-4.9 6.9/497=34, 4100=28, 1.8/1228=22, 4093/7.2=16 HB2 GLN 101 + HE22 GLN 105 OK 33 99 48 69 3.8-7.3 5.9/497=41, 3.0/4100=24, 3.0/1228=21, 3517/7.2=11 HB3 PRO 58 - HE22 GLN 405 poor 19 97 20 - 5.4-16.0 HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 6.1-13.0 HG3 GLN 101 - HE22 GLN 405 far 0 97 0 - 6.6-22.1 HB2 GLN 101 - HE22 GLN 405 far 0 99 0 - 8.3-20.8 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.0-12.0 HB3 PRO 97 - HE22 GLN 405 far 0 60 0 - 9.1-19.6 QG PRO 126 - HE22 GLN 405 far 0 100 0 - 9.1-29.5 QB GLU 99 - HE22 GLN 405 far 0 87 0 - 9.4-20.4 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 12 assignments used, quality = 0.82: QD1 LEU 93 + HE22 GLN 105 OK 82 89 93 100 2.1-5.3 3273/2.3=79, 2.1/1231=61, 3297/1.7=59, ~3269=58...(11) QD2 LEU 118 - HE22 GLN 405 far 15 100 15 - 1.8-18.8 HB3 LEU 96 - HE22 GLN 105 far 15 100 15 - 4.8-9.0 QD1 LEU 118 - HE22 GLN 105 poor 11 93 43 28 4.2-8.3 3941/8.2=17, 1224/1.7=9, 3942/5.4=5 QD1 LEU 118 - HE22 GLN 405 far 5 93 5 - 1.9-18.6 QG2 ILE 100 - HE22 GLN 405 far 2 87 3 - 5.0-18.9 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 5.6-10.0 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 6.3-10.5 QD1 LEU 93 - HE22 GLN 405 far 0 89 0 - 6.4-21.1 HB3 LEU 96 - HE22 GLN 405 far 0 100 0 - 8.4-18.0 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.4-11.4 QG1 VAL 88 - HE22 GLN 405 far 0 97 0 - 9.5-15.3 Violated in 3 structures by 0.04 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.34 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 93 + HE22 GLN 105 OK 95 100 95 100 1.9-5.5 3269/2.3=96, 1342/1.7=79, 2.1/1230=79, ~3273=74...(13) QD2 LEU 93 - HE22 GLN 405 far 5 100 5 - 4.8-18.9 QD1 LEU 89 - HE22 GLN 105 far 2 93 3 - 5.7-9.8 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 8.0-20.6 Violated in 2 structures by 0.01 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 1.8-4.1 2.1/1233=93, 4.4=90, 4.5/491=51, ~508=32...(15) QG GLN 107 - H GLN 407 far 0 99 0 - 8.7-24.6 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 5 assignments used, quality = 0.72: QB GLN 107 + H GLN 107 OK 72 73 100 99 2.1-2.8 3.3=94, 2.1/1232=41, 4.0/491=33, 6.3/490=13...(11) QG GLU 125 - H GLN 107 far 0 85 0 - 6.9-15.7 QB GLN 107 - H GLN 407 far 0 73 0 - 8.5-25.3 QG GLU 99 - H GLN 407 far 0 92 0 - 9.4-19.2 QG GLU 125 - H GLN 407 far 0 85 0 - 9.4-24.6 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 10 assignments used, quality = 0.00: HB3 PRO 98 + H GLN 407 far 2 95 3 - 3.3-25.9 HB3 GLN 101 + H GLN 407 far 0 71 0 - 4.1-24.1 HB2 ARG 103 + H GLN 107 far 0 83 0 - 4.8-7.7 HB VAL 104 + H GLN 107 far 0 97 0 - 4.9-5.9 HB2 PRO 109 + H GLN 107 far 0 92 0 - 5.2-6.8 HG LEU 93 + H GLN 107 far 0 81 0 - 6.1-10.7 HB2 PRO 109 + H GLN 407 far 0 92 0 - 8.1-26.3 HB3 GLN 101 + H GLN 107 far 0 71 0 - 8.5-10.6 HG LEU 93 + H GLN 407 far 0 81 0 - 9.8-26.9 QB ARG 123 + H GLN 407 far 0 100 0 - 9.9-23.2 Violated in 20 structures by 1.45 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 = 0.79: QQG VAL 104 + H GLN 107 OK 66 68 100 97 3.5-4.3 2.3/528=65, 3.5/509=43, 5.6/490=34, 3600/6.2=29...(12) QD2 LEU 118 + H GLN 107 OK 39 89 45 98 3.8-5.6 3933/3.3=61, 3934/1232=46, ~3935=40, 3938/528=33...(12) QD1 LEU 122 - H GLN 107 lone 4 60 45 17 2.8-7.9 452/528=10, 3609/2.6=4, 1240/6.6=3 QD2 LEU 118 - H GLN 407 far 0 89 0 - 5.4-21.0 QQG VAL 104 - H GLN 407 far 0 68 0 - 7.7-18.3 QD1 ILE 100 - H GLN 107 far 0 87 0 - 7.9-9.8 QG2 ILE 100 - H GLN 107 far 0 100 0 - 8.3-9.8 HB3 LEU 96 - H GLN 407 far 0 78 0 - 8.4-20.1 QD1 ILE 100 - H GLN 407 far 0 87 0 - 9.4-15.6 HB3 LEU 96 - H GLN 107 far 0 78 0 - 9.5-12.8 QG2 ILE 100 - H GLN 407 far 0 100 0 - 9.8-17.7 Violated in 1 structures by 0.01 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-3.5 2.3=100 QG GLN 107 - HE21 GLN 407 far 0 99 0 - 9.3-22.2 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 3 assignments used, quality = 0.00: QG GLU 125 + HE21 GLN 107 far 0 68 0 - 5.2-12.4 QG GLU 99 + HE21 GLN 407 far 0 99 0 - 7.6-16.9 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 7.9-11.8 Violated in 20 structures by 5.18 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 14 assignments used, quality = 0.62: HB VAL 104 + HE21 GLN 107 OK 50 97 53 97 3.5-6.2 3.0/489=59, ~488=39, 1.9/1240=37, ~3571=32...(13) HB2 ARG 103 + HE21 GLN 107 OK 24 83 45 64 1.8-6.7 3.0/507=27, 6.2/489=26, 5.2/1240=17, 1243/1.7=16 HB2 PRO 109 - HE21 GLN 107 poor 18 92 20 - 3.4-8.1 HB3 GLN 101 - HE21 GLN 407 far 4 71 5 - 1.8-21.4 HB3 PRO 98 - HE21 GLN 407 far 2 95 3 - 3.2-23.9 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 5.0-12.1 HG LEU 93 - HE21 GLN 407 far 0 81 0 - 6.0-24.7 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 7.5-11.2 HB VAL 104 - HE21 GLN 407 far 0 97 0 - 7.7-21.2 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.5-10.8 HB2 PRO 109 - HE21 GLN 407 far 0 92 0 - 9.3-24.2 HB2 ARG 103 - HE21 GLN 407 far 0 83 0 - 9.4-24.6 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 9.8-17.6 HB3 GLU 60 - HE21 GLN 407 far 0 60 0 - 9.9-24.5 Violated in 4 structures by 0.03 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 5.23 A increased from 4.93 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 118 + HE21 GLN 107 OK 90 97 93 100 1.9-5.4 3586/489=59, ~3936=58, ~3934=58, 3.1/3920=42...(11) QB ALA 102 - HE21 GLN 407 far 5 97 5 - 4.9-20.6 QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.2-8.2 HB3 LEU 118 - HE21 GLN 407 far 0 97 0 - 9.8-23.1 QB ALA 55 - HE21 GLN 407 far 0 76 0 - 9.8-23.5 Violated in 6 structures by 0.19 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 12 assignments used, quality = 0.71: QQG VAL 104 + HE21 GLN 107 OK 47 68 70 98 1.9-5.2 2.3/489=53, 1.9/1238=41, ~488=37, ~3571=28...(16) QD2 LEU 118 + HE21 GLN 107 OK 46 89 53 99 2.6-6.3 3934/2.3=60, 3933/3.8=44, ~3936=40, 3.1/1239=33...(15) QD1 LEU 122 - HE21 GLN 107 poor 13 60 88 25 1.8-6.1 452/489=9, 3559/507=7, 3543/1238=5, 456/1238=4 HB3 LEU 96 - HE21 GLN 407 far 0 78 0 - 4.4-17.3 QQG VAL 104 - HE21 GLN 407 far 0 68 0 - 5.0-16.3 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.2-8.8 QD2 LEU 118 - HE21 GLN 407 far 0 89 0 - 5.4-19.3 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 6.5-9.2 QD1 ILE 100 - HE21 GLN 407 far 0 87 0 - 7.4-13.3 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 7.7-11.7 QG2 ILE 100 - HE21 GLN 407 far 0 100 0 - 8.0-16.4 QD1 LEU 122 - HE21 GLN 407 far 0 60 0 - 8.9-18.8 Violated in 8 structures by 0.28 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 125 + HE22 GLN 107 far 0 68 0 - 6.0-13.1 QG GLU 99 + HE22 GLN 407 far 0 99 0 - 8.1-17.0 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 8.8-11.8 QG GLU 125 + HE22 GLN 407 far 0 68 0 - 9.1-22.2 HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 9.7-19.9 Violated in 20 structures by 4.94 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.3-3.5 2.3=100 QG GLN 107 - HE22 GLN 407 far 0 92 0 - 9.3-22.3 QB GLU 90 - HE22 GLN 107 far 0 87 0 - 9.7-18.6 HG3 GLN 59 - HE22 GLN 107 far 0 100 0 - 9.9-16.4 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 3.5-5.5 3.0/488=85, 1238/1.7=67, ~489=64, 4.4/512=54...(12) HB2 ARG 103 + HE22 GLN 107 OK 56 83 80 85 2.4-5.7 6.2/488=46, 1238/1.7=32, ~507=32, 7.6/512=29 HB2 PRO 109 - HE22 GLN 107 poor 15 92 30 53 1.8-7.9 3689/3914=32, 3689/1244=18, ~3708=8, ~3707=6 HG LEU 93 - HE22 GLN 107 far 6 81 8 - 3.7-12.1 HB3 GLN 101 - HE22 GLN 407 far 4 71 5 - 1.9-21.6 HB3 PRO 98 - HE22 GLN 407 far 2 95 3 - 4.6-23.4 HG LEU 93 - HE22 GLN 407 far 2 81 3 - 5.6-25.5 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.0-11.0 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.9-10.5 HB2 ARG 103 - HE22 GLN 407 far 0 83 0 - 8.9-23.3 HB VAL 104 - HE22 GLN 407 far 0 97 0 - 9.1-21.5 HB2 PRO 109 - HE22 GLN 407 far 0 92 0 - 9.1-24.6 QB ARG 123 - HE22 GLN 407 far 0 100 0 - 9.9-21.6 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 11 assignments used, quality = 0.78: QD1 LEU 118 + HE22 GLN 107 OK 61 63 100 98 1.8-4.0 3936/2.3=44, ~3934=42, 3935/3.8=33, 2.1/3914=31...(15) QD2 LEU 118 + HE22 GLN 107 OK 43 97 45 99 1.7-5.3 3934/2.3=67, 3933/3.8=50, ~3936=42, 1240/1.7=33...(15) QD2 LEU 118 - HE22 GLN 407 far 0 97 0 - 5.3-19.4 HB3 LEU 96 - HE22 GLN 407 far 0 90 0 - 5.6-17.6 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.9-8.0 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 6.9-9.0 QD1 ILE 100 - HE22 GLN 407 far 0 73 0 - 7.7-13.3 QD1 LEU 118 - HE22 GLN 407 far 0 63 0 - 7.8-20.1 QG2 ILE 100 - HE22 GLN 407 far 0 100 0 - 8.1-16.5 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.4-12.0 QG1 VAL 88 - HE22 GLN 107 far 0 100 0 - 9.8-15.4 Violated in 1 structures by 0.01 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 1.9-4.8 4.5=100 QG GLN 105 - H ARG 408 far 4 71 5 - 3.5-25.4 QG GLN 105 - H ARG 108 far 0 71 0 - 5.5-8.9 HB2 PRO 98 - H ARG 408 far 0 68 0 - 6.7-27.6 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 - 8.6-17.2 QG GLU 99 + H ARG 408 far 0 99 0 - 9.7-20.6 Violated in 20 structures by 8.27 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 1 out of 5 assignments used, quality = 0.45: HG2 PRO 109 + H ARG 108 OK 45 83 58 94 4.8-6.2 2.3/501=83, 6.7=38, 473/5.9=19, 1254/7.8=13...(7) HB2 LEU 118 - H ARG 108 far 2 100 3 - 5.2-8.4 QB GLU 114 - H ARG 108 far 0 96 0 - 5.7-8.1 QB GLU 114 - H ARG 408 far 0 96 0 - 6.2-24.0 HG3 PRO 98 - H ARG 408 far 0 73 0 - 8.7-27.2 Violated in 19 structures by 0.38 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 9 assignments used, quality = 0.00: HG LEU 118 + H ARG 108 far 0 93 0 - 5.9-8.0 HG LEU 122 + H ARG 108 far 0 93 0 - 6.7-12.4 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.2-11.0 HB2 LEU 93 + H ARG 108 far 0 97 0 - 8.1-14.4 HB2 LEU 93 + H ARG 408 far 0 97 0 - 8.4-27.0 HB3 GLU 113 + H ARG 408 far 0 100 0 - 8.8-23.0 HB3 ARG 103 + H ARG 408 far 0 100 0 - 9.0-28.0 HB3 GLU 125 + H ARG 108 far 0 92 0 - 9.4-17.1 HG LEU 118 + H ARG 408 far 0 93 0 - 9.7-25.0 Violated in 20 structures by 2.30 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.2-3.6 3.9=100 HG3 PRO 109 - H ARG 108 far 8 63 13 - 4.3-6.0 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 2 assignments used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 7.2-12.8 HG12 ILE 100 + H ARG 408 far 0 99 0 - 9.0-22.3 Violated in 20 structures by 5.62 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 9 assignments used, quality = 0.95: QD2 LEU 118 + H ARG 108 OK 79 100 80 99 3.6-6.0 3933/4.0=73, 3934/4.5=63, 3939/501=54, 3670/4.8=25...(12) QD1 LEU 118 + H ARG 108 OK 77 81 98 98 3.0-5.0 3935/4.0=61, 3940/501=52, 3936/4.5=51, 3924/5.9=31...(13) QD1 LEU 93 - H ARG 108 far 2 73 3 - 4.7-10.6 QD1 LEU 93 - H ARG 408 far 0 73 0 - 6.5-23.7 QD2 LEU 118 - H ARG 408 far 0 100 0 - 6.9-22.0 HB3 LEU 96 - H ARG 408 far 0 98 0 - 8.2-21.4 QD1 LEU 118 - H ARG 408 far 0 81 0 - 8.9-22.7 QG2 ILE 100 - H ARG 408 far 0 97 0 - 9.1-18.8 QG2 ILE 100 - H ARG 108 far 0 97 0 - 10.0-12.5 Violated in 2 structures by 0.01 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.50 A increased from 5.04 A): 1 out of 7 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 99 3.1-5.6 3868/537=76, 3867/3.6=72, 4.9/540=52, 2.5/3861=37...(8) QG GLN 105 - H GLY 110 far 8 76 10 - 5.9-9.0 HG2 GLU 114 - H GLY 410 far 5 95 5 - 5.3-25.2 QG GLN 105 - H GLY 410 far 4 76 5 - 4.5-23.5 HG2 GLN 101 - H GLY 410 far 0 100 0 - 6.7-21.8 HG2 GLN 101 - H GLY 110 far 0 100 0 - 10.0-13.3 HG2 GLU 85 - H GLY 110 far 0 95 0 - 10.0-13.9 Violated in 2 structures by 0.03 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 114 - H GLY 410 far 3 60 5 - 4.6-23.9 HG3 GLU 114 - H GLY 110 far 2 60 3 - 4.3-7.0 HG3 GLU 113 - H GLY 410 lone 0 89 25 1 4.0-20.0 HB2 LEU 89 - H GLY 110 far 0 71 0 - 6.4-8.9 HG3 GLU 113 - H GLY 110 far 0 89 0 - 7.9-11.7 HG3 GLU 85 - H GLY 110 far 0 87 0 - 8.9-12.9 HB VAL 119 - H GLY 110 far 0 60 0 - 9.6-13.3 Violated in 13 structures by 0.50 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 15 assignments used, quality = 0.93: HG2 PRO 109 + H GLY 110 OK 87 99 100 87 1.7-2.6 1.8/1256=47, 5.0=41, 1260/537=26, 473/3.6=25...(9) QB GLU 114 + H GLY 110 OK 50 100 53 95 3.4-4.9 3857/537=56, 3856/3.6=43, 2.5/1252=31, 1282/540=27...(11) QB GLN 105 - H GLY 110 far 0 89 0 - 6.0-9.3 QB GLU 114 - H GLY 410 far 0 100 0 - 6.2-21.9 QB GLN 105 - H GLY 410 far 0 89 0 - 6.5-25.6 QG GLU 90 - H GLY 110 far 0 63 0 - 6.7-12.4 QB GLU 85 - H GLY 110 far 0 97 0 - 7.2-11.2 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.4-9.9 QG GLU 90 - H GLY 410 far 0 63 0 - 7.5-22.9 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.4-9.5 QB GLN 59 - H GLY 110 far 0 100 0 - 8.4-16.1 HB2 LEU 118 - H GLY 410 far 0 98 0 - 8.8-24.7 HB2 PRO 112 - H GLY 410 far 0 93 0 - 9.1-18.2 QB GLN 59 - H GLY 410 far 0 100 0 - 9.7-18.3 HG2 PRO 109 - H GLY 410 far 0 99 0 - 9.8-25.9 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 8 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.9-3.5 4.0=100 HB3 GLU 113 - H GLY 410 far 17 100 18 - 3.3-20.4 HB2 LEU 93 - H GLY 410 far 0 89 0 - 5.2-24.0 HG LEU 118 - H GLY 110 far 0 81 0 - 6.1-8.5 HB2 LEU 93 - H GLY 110 far 0 89 0 - 6.8-10.3 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.0-8.8 HB3 PRO 109 - H GLY 410 far 0 65 0 - 8.8-24.7 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.80: HG3 PRO 109 + H GLY 110 OK 80 81 100 99 1.7-4.1 5.0=86, 1262/537=63, 1.8/1254=62, ~3712=22...(11) HB2 ARG 108 - H GLY 110 far 10 99 10 - 4.8-6.3 HB2 LEU 86 - H GLY 110 far 0 100 0 - 9.4-15.2 HG3 PRO 109 - H GLY 410 far 0 81 0 - 9.5-25.4 HB2 LEU 62 - H GLY 110 far 0 89 0 - 9.6-15.4 HB2 LEU 86 - H GLY 410 far 0 100 0 - 9.9-26.2 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.50 A increased from 5.33 A): 3 out of 9 assignments used, quality = 0.98: QD2 LEU 118 + H GLY 110 OK 87 100 88 100 4.3-6.4 3689/4.0=58, 3879/1252=58, 3939/5.6=54, 3685/4.0=53...(12) QD1 LEU 118 + H GLY 110 OK 67 81 85 98 4.4-6.6 3924/3.6=62, 3940/5.6=50, 3689/4.0=34, 3685/4.0=32...(12) QD1 LEU 93 + H GLY 110 OK 47 73 75 86 3.3-7.5 3275/5.6=43, 3270/5.0=40, 2.1/1258=29, 1265/537=17...(7) QD1 LEU 93 - H GLY 410 far 4 73 5 - 3.4-21.2 QD2 LEU 118 - H GLY 410 far 0 100 0 - 8.5-20.6 QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.8-10.5 QD2 LEU 86 - H GLY 410 far 0 81 0 - 9.0-20.1 HB3 LEU 96 - H GLY 410 far 0 98 0 - 9.0-20.0 QD1 LEU 118 - H GLY 410 far 0 81 0 - 9.0-21.2 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 5.44 A increased from 4.84 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 89 + H GLY 110 OK 99 99 100 99 2.7-5.4 3194/537=79, 3713/2.9=69, 3715/2.9=62, 3737/559=58...(6) QD2 LEU 93 + H GLY 110 OK 57 97 63 94 3.2-7.8 3266/5.0=58, 3276/5.6=55, 3293/540=26, 1264/537=21...(8) QD2 LEU 93 - H GLY 410 far 5 97 5 - 4.5-20.1 QD1 LEU 89 - H GLY 410 far 0 99 0 - 9.1-21.2 Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.0-3.5 2.5/3857=79, 3868=76, 1.8/3863=61, 3869/563=49...(10) QG GLN 105 - H SER 411 far 0 98 0 - 5.0-21.6 HG2 GLN 101 - H SER 411 far 0 89 0 - 6.8-19.9 HG2 GLU 114 - H SER 411 far 0 100 0 - 7.0-23.4 QG GLN 105 - H SER 111 far 0 98 0 - 7.2-10.8 HG2 GLU 85 - H SER 111 far 0 100 0 - 8.6-12.2 HG2 GLU 60 - H SER 411 far 0 92 0 - 9.2-21.0 HB2 PRO 58 - H SER 111 far 0 100 0 - 9.8-12.5 Violated in 2 structures by 0.01 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.68 A increased from 3.10 A): 2 out of 15 assignments used, quality = 1.00: QB GLU 114 + H SER 111 OK 97 100 98 100 2.1-3.5 3857=100, 2.5/1259=52, 2.5/3863=41, 1282/566=41...(15) HG2 PRO 109 + H SER 111 OK 90 99 93 97 2.7-3.7 2.3/1261=61, 1.8/1262=45, 3.8/553=40, 2.3/3702=39...(12) QB GLU 85 - H SER 111 far 0 97 0 - 5.6-9.4 QG GLU 90 - H SER 411 far 0 63 0 - 5.8-20.6 QG GLU 90 - H SER 111 far 0 63 0 - 6.5-12.1 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.5-7.1 QB GLN 105 - H SER 411 far 0 89 0 - 6.9-23.7 HB2 LEU 118 - H SER 111 far 0 98 0 - 6.9-9.9 QB GLU 114 - H SER 411 far 0 100 0 - 7.1-20.3 HG2 PRO 109 - H SER 411 far 0 99 0 - 7.5-23.8 QB GLN 59 - H SER 111 far 0 100 0 - 7.5-14.4 QB GLN 105 - H SER 111 far 0 89 0 - 7.9-11.2 QB GLN 59 - H SER 411 far 0 100 0 - 8.1-16.3 HB2 PRO 112 - H SER 411 far 0 93 0 - 8.8-16.0 HB2 GLU 60 - H SER 411 far 0 93 0 - 9.3-20.1 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 2.2-2.3 2.3/553=62, 4.0/537=53, 3700=47, 2.3/1262=47...(15) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.2-6.7 QB ARG 66 - H SER 111 far 0 71 0 - 8.4-14.0 HG LEU 96 - H SER 411 far 0 96 0 - 8.7-17.0 HG LEU 96 - H SER 111 far 0 96 0 - 8.9-14.1 HB3 PRO 109 - H SER 411 far 0 100 0 - 9.3-22.7 QB ALA 61 - H SER 111 far 0 99 0 - 9.5-11.0 HB3 PRO 112 - H SER 411 far 0 78 0 - 10.0-16.9 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 3.2-4.7 2.3/1261=90, 2.3/3702=70, 3.8/553=65, 1256/537=62...(14) HB2 ARG 108 - H SER 111 far 0 99 0 - 7.1-8.6 HG3 PRO 109 - H SER 411 far 0 81 0 - 7.4-23.4 HB2 LEU 86 - H SER 411 far 0 100 0 - 7.7-23.7 HB2 LEU 62 - H SER 111 far 0 89 0 - 8.1-13.3 HB2 LEU 86 - H SER 111 far 0 100 0 - 9.1-13.8 QB LEU 84 - H SER 111 far 0 93 0 - 9.8-13.0 QB ARG 48 - H SER 111 far 0 95 0 - 9.8-19.1 Violated in 0 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 100 2.8-4.5 1284/566=65, 3686/1261=58, 5.0/3857=48, 1682/1262=38...(20) QB ALA 115 - H SER 411 far 0 90 0 - 6.0-16.3 HG LEU 62 - H SER 111 far 0 63 0 - 6.6-12.0 QB ALA 102 - H SER 411 far 0 71 0 - 9.2-22.0 HG LEU 62 - H SER 411 far 0 63 0 - 9.2-14.2 Violated in 5 structures by 0.04 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 4.43 A increased from 3.73 A): 2 out of 4 assignments used, quality = 0.87: QD1 LEU 89 + H SER 111 OK 80 81 100 100 2.5-4.7 3194=74, 3737/3.0=74, 2.1/3199=70, 3753/4.8=42...(8) QD2 LEU 93 + H SER 111 OK 34 100 43 80 3.3-8.3 3266/1262=38, 3293/566=29, 3276/8.4=14, 1258/537=14...(9) QD2 LEU 93 - H SER 411 far 5 100 5 - 3.2-18.2 QD1 LEU 89 - H SER 411 far 0 81 0 - 6.7-19.2 Violated in 0 structures by 0.00 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 5.48 A increased from 4.62 A): 3 out of 11 assignments used, quality = 0.99: QD2 LEU 118 + H SER 111 OK 95 100 95 100 3.8-6.1 3879/1259=76, 3917/566=69, 3876/3863=68, 3685/1261=51...(15) QD1 LEU 118 + H SER 111 OK 71 93 78 98 5.1-6.8 3924/553=59, 3685/1261=31, 3880/3857=30, 3689/3702=28...(12) QD1 LEU 93 + H SER 111 OK 56 89 75 84 4.1-8.1 3270/1262=44, 2.1/1264=28, 3299/566=26, 3275/8.4=24...(7) QD1 LEU 93 - H SER 411 far 11 89 13 - 1.5-19.3 QD2 LEU 86 - H SER 411 far 0 63 0 - 7.0-18.1 QG1 VAL 88 - H SER 111 far 0 97 0 - 7.1-8.7 QD1 LEU 118 - H SER 411 far 0 93 0 - 7.6-19.8 HB3 LEU 96 - H SER 411 far 0 100 0 - 8.6-18.2 QD2 LEU 86 - H SER 111 far 0 63 0 - 9.0-11.5 QD2 LEU 118 - H SER 411 far 0 100 0 - 9.5-19.3 QG1 VAL 88 - H SER 411 far 0 97 0 - 9.6-12.5 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 1.6-3.1 1.8/1267=73, 3.0/1268=69, 3818=68, 3.0/3827=58...(21) QB GLU 90 - H GLU 413 far 0 98 0 - 4.7-17.4 HG3 GLN 64 - H GLU 413 far 0 100 0 - 5.3-17.6 HG2 GLU 113 - H GLU 413 far 0 92 0 - 5.6-15.6 HG2 GLN 59 - H GLU 113 far 0 78 0 - 6.7-11.8 HG2 GLN 59 - H GLU 413 far 0 78 0 - 7.4-15.3 HG3 GLN 64 - H GLU 113 far 0 100 0 - 9.0-15.9 QB GLU 90 - H GLU 113 far 0 98 0 - 9.3-10.3 HB3 CYS 69 - H GLU 113 far 0 63 0 - 9.3-12.4 Violated in 3 structures by 0.04 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.86 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLU 113 + H GLU 113 OK 97 100 98 100 1.7-4.0 3820=80, 1.8/1266=76, 3.0/1268=70, 1431/2.9=67...(20) HG3 GLU 113 - H GLU 413 far 0 100 0 - 5.0-15.0 Violated in 5 structures by 0.10 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.65: HB2 GLU 113 + H GLU 113 OK 65 65 100 99 2.1-2.8 1.8/3827=53, 4.0=49, 3.0/1266=40, 3.0/1267=39...(21) HG3 GLN 101 - H GLU 413 far 0 98 0 - 5.9-19.6 HB2 GLU 113 - H GLU 413 far 0 65 0 - 6.8-17.1 HB2 GLN 101 - H GLU 413 far 0 95 0 - 8.6-21.3 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 2.4-3.6 3827=91, 1.8/1268=87, 3.0/1266=55, 3.0/1267=54...(22) HB3 PRO 112 + H GLU 113 OK 90 100 90 100 2.7-4.3 3.7=100 HB2 LEU 93 - H GLU 413 far 11 73 15 - 1.8-19.0 HB3 PRO 109 - H GLU 113 far 0 83 0 - 4.7-6.4 HB3 PRO 112 - H GLU 413 far 0 100 0 - 4.8-12.9 HB3 GLU 113 - H GLU 413 far 0 96 0 - 5.2-15.8 HG LEU 118 - H GLU 113 far 0 63 0 - 7.0-8.6 QB ALA 61 - H GLU 113 far 0 95 0 - 7.2-9.5 HB3 PRO 109 - H GLU 413 far 0 83 0 - 7.3-18.9 QB ALA 61 - H GLU 413 far 0 95 0 - 7.5-11.9 HB2 LEU 93 - H GLU 113 far 0 73 0 - 8.2-11.7 HG LEU 118 - H GLU 413 far 0 63 0 - 8.9-18.5 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 = 0.98: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.2-5.1 2.9/543=84, 3742/3.5=68, 982/544=68, 5.7/535=60...(20) HG LEU 62 + H GLU 113 OK 45 100 45 100 3.0-7.6 2.1/1275=82, 2.1/1274=62, 3840/1266=50, ~3837=50...(14) HB3 LEU 93 - H GLU 413 poor 15 71 43 48 1.3-18.7 3779/3814=37, 3787/5.0=7, ~3845=7, 2263/2316=2 QB ALA 115 - H GLU 413 poor 9 97 38 24 4.2-13.1 3840/3818=9, 1678/2316=5, 1692=5, 2272/1274=3...(7) HG LEU 62 - H GLU 413 far 0 100 0 - 6.1-10.1 HB3 LEU 93 - H GLU 113 far 0 71 0 - 6.9-12.2 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 6 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.1-5.5 1663=96, 3842/2.9=91, 2.9/544=72, 1285/543=61...(17) QB ALA 116 - H GLU 413 far 0 97 0 - 6.2-10.4 QG2 THR 56 - H GLU 413 far 0 71 0 - 6.8-14.9 HG3 GLN 91 - H GLU 413 far 0 81 0 - 7.3-16.8 HG3 GLN 91 - H GLU 113 far 0 81 0 - 8.8-12.9 QG2 THR 56 - H GLU 113 far 0 71 0 - 9.6-13.6 Violated in 4 structures by 0.05 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: QD2 LEU 86 + H GLU 413 far 2 95 3 - 4.5-15.0 QQG VAL 104 + H GLU 413 far 0 100 0 - 5.8-13.8 QQG VAL 104 + H GLU 113 far 0 100 0 - 6.8-8.4 QD1 ILE 100 + H GLU 413 far 0 100 0 - 8.3-14.0 QD2 LEU 86 + H GLU 113 far 0 95 0 - 8.6-10.5 QD1 ILE 100 + H GLU 113 far 0 100 0 - 9.7-12.9 QD1 LEU 122 + H GLU 113 far 0 99 0 - 9.9-13.1 Violated in 20 structures by 1.99 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 - 5.4-7.7 QD1 LEU 65 + H GLU 413 far 2 93 3 - 5.1-11.5 QD1 LEU 87 + H GLU 113 far 0 63 0 - 6.5-11.9 QD1 LEU 87 + H GLU 413 far 0 63 0 - 6.7-12.8 QD1 LEU 84 + H GLU 113 far 0 63 0 - 9.8-11.6 Violated in 20 structures by 1.81 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 5.24 A increased from 4.66 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + H GLU 113 OK 95 100 95 100 2.5-5.9 2.1/1275=80, 3837/2.9=71, 3835/1267=66, 2307=66...(20) QD1 LEU 62 + H GLU 413 OK 28 100 33 87 5.1-8.6 2307=21, 3791/4.0=19, 3792/4.0=18, 3745/3.6=17...(13) Violated in 3 structures by 0.03 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 5.15 A increased from 4.84 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 62 + H GLU 113 OK 93 98 95 100 3.8-6.0 2266/3.7=82, 3746/3.5=58, 2.1/1274=58, 3747/3814=55...(22) QD2 LEU 62 - H GLU 413 far 10 98 10 - 4.5-7.9 Violated in 3 structures by 0.06 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 11 assignments used, quality = 0.76: HG2 GLU 114 + H GLU 114 OK 76 78 98 100 1.9-3.6 2.5/1277=71, 3869=68, 1.8/3864=60, 1281/534=38...(15) QG GLN 105 - H GLU 414 far 0 96 0 - 4.1-20.2 HG2 GLU 60 - H GLU 414 far 0 99 0 - 5.3-18.3 QG GLN 107 - H GLU 114 far 0 68 0 - 7.8-9.9 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.9-10.4 HB2 PRO 58 - H GLU 414 far 0 85 0 - 7.9-12.7 HG2 GLU 114 - H GLU 414 far 0 78 0 - 8.5-21.1 QG GLN 105 - H GLU 114 far 0 96 0 - 8.7-12.2 HB2 PRO 98 - H GLU 414 far 0 95 0 - 9.0-25.8 QG GLN 107 - H GLU 414 far 0 68 0 - 9.2-20.3 HG2 GLU 85 - H GLU 414 far 0 78 0 - 9.5-21.9 Violated in 1 structures by 0.05 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 19 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.1-2.8 3.4=64, 2.5/1276=44, 1282/534=42, 2.5/3864=37...(15) HG2 PRO 109 - H GLU 414 far 0 99 0 - 4.2-20.7 QB GLN 59 - H GLU 114 far 0 96 0 - 4.2-11.6 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.5-5.5 HB2 LEU 118 - H GLU 114 far 0 76 0 - 5.3-9.0 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.3-6.9 HB2 GLU 60 - H GLU 414 far 0 63 0 - 5.5-16.9 QB GLN 59 - H GLU 414 far 0 96 0 - 5.9-12.6 QB GLN 105 - H GLU 414 far 0 100 0 - 5.9-20.6 QB GLU 114 - H GLU 414 far 0 90 0 - 6.2-18.0 QB GLU 85 - H GLU 114 far 0 71 0 - 7.0-9.9 HB2 PRO 112 - H GLU 414 far 0 100 0 - 7.2-13.7 HB3 PRO 58 - H GLU 114 far 0 76 0 - 7.5-9.9 HB2 LEU 118 - H GLU 414 far 0 76 0 - 7.8-20.0 QB GLU 85 - H GLU 414 far 0 71 0 - 8.3-18.4 HB3 PRO 58 - H GLU 414 far 0 76 0 - 9.2-12.3 QB GLU 67 - H GLU 114 far 0 73 0 - 9.6-17.3 QB GLU 67 - H GLU 414 far 0 73 0 - 9.8-18.5 QB GLN 105 - H GLU 114 far 0 100 0 - 9.9-12.5 Violated in 2 structures by 0.01 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.18 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 3.4-5.3 3882/3.0=84, 3879/3869=77, 3876/3864=76, 3917/534=73...(12) QQG VAL 104 - H GLU 414 far 9 68 13 - 3.6-14.0 QQG VAL 104 - H GLU 114 far 5 68 8 - 5.5-7.3 QG1 VAL 88 - H GLU 114 far 5 98 5 - 5.5-7.2 QD2 LEU 118 - H GLU 414 far 0 89 0 - 6.1-17.3 QD2 LEU 86 - H GLU 414 far 0 99 0 - 6.6-16.8 QG1 VAL 88 - H GLU 414 far 0 98 0 - 6.9-11.5 HB3 LEU 96 - H GLU 414 far 0 78 0 - 7.6-17.7 QD1 ILE 100 - H GLU 414 far 0 87 0 - 8.0-13.5 QD1 LEU 122 - H GLU 114 far 0 60 0 - 8.1-11.7 QD1 LEU 122 - H GLU 414 far 0 60 0 - 8.1-18.0 QD1 ILE 100 - H GLU 114 far 0 87 0 - 8.8-12.0 QG2 ILE 100 - H GLU 414 far 0 100 0 - 9.7-15.5 Violated in 2 structures by 0.03 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.90 A increased from 4.61 A): 1 out of 6 assignments used, quality = 0.71: QD2 LEU 89 + H GLU 114 OK 71 76 95 99 4.2-5.0 1287/534=72, 3744/3803=55, 1680/1689=52, 3199/563=42...(8) QD2 LEU 89 - H GLU 414 lone 0 76 38 1 4.3-15.1 QD1 LEU 65 - H GLU 114 far 0 99 0 - 7.4-9.0 QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.5-12.7 QD1 LEU 87 - H GLU 114 far 0 81 0 - 8.5-13.8 QD1 LEU 87 - H GLU 414 far 0 81 0 - 8.9-14.6 Violated in 4 structures by 0.11 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 4.22 A increased from 3.38 A): 2 out of 13 assignments used, quality = 1.00: HB3 GLU 113 + H GLU 114 OK 99 100 100 99 2.8-4.2 4.2=99 HB3 PRO 109 + H GLU 114 OK 60 65 98 93 3.6-4.8 1283/534=64, ~3856=32, 3700/563=25, 3686/1689=24...(8) HB2 LEU 93 - H GLU 414 far 16 89 18 - 3.5-19.5 HB3 PRO 112 - H GLU 114 far 2 100 3 - 4.7-5.8 HB3 GLU 113 - H GLU 414 far 0 100 0 - 4.8-17.0 HB3 PRO 109 - H GLU 414 far 0 65 0 - 5.0-19.9 HG LEU 118 - H GLU 114 far 0 81 0 - 5.1-6.5 HG LEU 118 - H GLU 414 far 0 81 0 - 5.6-19.0 HB3 PRO 112 - H GLU 414 far 0 100 0 - 6.6-14.3 QB ALA 61 - H GLU 414 far 0 83 0 - 8.1-12.6 QB ALA 61 - H GLU 114 far 0 83 0 - 8.2-10.2 HB2 LEU 93 - H GLU 114 far 0 89 0 - 8.4-11.3 HB3 GLU 81 - H GLU 114 far 0 68 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.35 A increased from 4.10 A): 1 out of 8 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.5-4.5 2.5/1282=90, 3870=83, 1276/534=78, 1.8/3865=72...(18) QG GLN 105 - H ALA 415 lone 0 100 23 1 4.4-18.9 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.3-8.4 QG GLN 105 - H ALA 115 far 0 100 0 - 6.5-10.8 HG2 GLU 114 - H ALA 415 far 0 92 0 - 6.8-20.9 HG2 GLU 60 - H ALA 415 far 0 100 0 - 6.8-17.9 HB2 PRO 58 - H ALA 415 far 0 96 0 - 7.7-11.8 HB2 PRO 98 - H ALA 415 far 0 99 0 - 8.7-23.9 Violated in 2 structures by 0.01 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 1 out of 15 assignments used, quality = 0.97: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.2-2.9 3859=65, 1277/534=53, 2.5/1281=34, 2.5/3865=31...(19) HG2 PRO 109 - H ALA 115 far 7 100 8 - 3.6-5.0 HB2 LEU 118 - H ALA 115 far 0 90 0 - 4.2-7.4 HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.7-5.9 QB GLN 59 - H ALA 115 far 0 100 0 - 5.0-10.6 QB GLN 59 - H ALA 415 far 0 100 0 - 5.4-12.4 QB GLU 114 - H ALA 415 far 0 98 0 - 5.8-17.8 HB2 GLU 60 - H ALA 415 far 0 81 0 - 6.0-16.5 QB GLN 105 - H ALA 415 far 0 97 0 - 6.2-21.0 HG2 PRO 109 - H ALA 415 far 0 100 0 - 6.6-21.1 QB GLU 85 - H ALA 115 far 0 87 0 - 7.7-10.6 QB GLN 105 - H ALA 115 far 0 97 0 - 7.9-10.8 HB2 PRO 112 - H ALA 415 far 0 99 0 - 8.0-13.9 HB2 LEU 118 - H ALA 415 far 0 90 0 - 9.3-19.7 QB GLU 85 - H ALA 415 far 0 87 0 - 9.6-18.7 Violated in 1 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 11 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.1-3.4 1.8/3704=57, 3701=43, 3686/2.9=43, 2.3/573=29...(21) HB3 GLU 113 - H ALA 415 far 4 85 5 - 3.3-16.4 HG LEU 96 - H ALA 415 far 0 71 0 - 4.5-14.9 HB3 GLU 113 - H ALA 115 far 0 85 0 - 4.9-6.4 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.0-6.0 HG LEU 96 - H ALA 115 far 0 71 0 - 6.4-11.5 QB ALA 61 - H ALA 115 far 0 99 0 - 7.4-8.7 HB3 PRO 112 - H ALA 415 far 0 98 0 - 7.4-14.8 HB3 PRO 109 - H ALA 415 far 0 95 0 - 7.9-19.9 QB ALA 61 - H ALA 415 far 0 99 0 - 8.9-12.0 HB3 ARG 103 - H ALA 415 far 0 89 0 - 9.9-22.0 Violated in 6 structures by 0.02 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 115 + H ALA 115 OK 90 90 100 99 2.0-2.2 2.9=90, 3.6/565=32, 3686/1283=23, 1680/1287=17...(17) QB ALA 115 - H ALA 415 far 0 90 0 - 3.8-13.8 HG LEU 62 - H ALA 115 far 0 63 0 - 4.6-9.2 HG LEU 62 - H ALA 415 far 0 63 0 - 7.7-12.2 QB ALA 102 - H ALA 415 far 0 71 0 - 8.4-19.1 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.72 A increased from 3.77 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 116 + H ALA 115 OK 89 89 100 100 3.8-4.5 2.9/565=91, 5.3=69, 4.6/1284=68, 8301/8310=51...(22) QB ALA 116 - H ALA 415 far 2 89 3 - 5.2-10.3 QG2 THR 56 - H ALA 415 far 0 85 0 - 7.2-15.3 HG3 GLN 91 - H ALA 415 far 0 92 0 - 9.1-17.4 HG3 GLN 91 - H ALA 115 far 0 92 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.34 A increased from 4.08 A): 2 out of 13 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 2.5-4.3 3917=98, 3937/3.0=72, 2.1/3913=62, 3879/3870=50...(26) QD1 LEU 118 + H ALA 115 OK 71 81 88 100 3.2-5.2 2.1/3917=73, 2.1/3913=62, 3942/3.0=58, ~3937=44...(25) QD1 LEU 93 - H ALA 115 poor 17 73 23 - 3.4-7.3 QD1 LEU 93 - H ALA 415 poor 14 73 30 62 1.7-17.0 3287/3.6=43, 3299=25, 2.1/3293=5, 3845/6.9=3...(8) HB3 LEU 96 - H ALA 415 far 0 98 0 - 5.1-16.0 QD1 LEU 118 - H ALA 415 far 0 81 0 - 5.9-17.0 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.6-7.7 QD2 LEU 86 - H ALA 415 far 0 81 0 - 7.7-17.6 QG1 VAL 88 - H ALA 415 far 0 100 0 - 7.7-11.5 QD2 LEU 118 - H ALA 415 far 0 100 0 - 7.8-16.7 HB3 LEU 96 - H ALA 115 far 0 98 0 - 8.1-11.3 QG2 ILE 100 - H ALA 415 far 0 97 0 - 8.7-14.7 QG2 ILE 100 - H ALA 115 far 0 97 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 4.62 A increased from 3.70 A): 1 out of 6 assignments used, quality = 0.76: QD2 LEU 89 + H ALA 115 OK 76 76 100 99 3.6-4.6 1680/2.9=82, 979/565=65, 3744/3804=63, 1279/534=60...(6) QD2 LEU 89 - H ALA 415 far 2 76 3 - 4.7-15.6 QD1 LEU 65 - H ALA 115 far 0 99 0 - 7.4-9.2 QD1 LEU 65 - H ALA 415 far 0 99 0 - 7.7-12.1 QD1 LEU 87 - H ALA 115 far 0 81 0 - 8.8-14.1 QD1 LEU 87 - H ALA 415 far 0 81 0 - 9.4-15.6 Violated in 3 structures by 0.03 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.50: QD1 LEU 62 + H ALA 115 OK 50 100 50 100 3.7-6.8 8310=99, 8301/1285=49, 978/565=46, ~1678=35...(16) QD1 LEU 62 - H ALA 415 far 0 100 0 - 5.5-9.0 Violated in 19 structures by 1.19 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 4.8-6.2 3900/3.0=68, ~1487=67, ~1485=67, ~3899=64...(11) QB TYR 52 - H ALA 417 far 5 100 5 - 5.6-13.9 HB2 ASP 120 - H ALA 417 far 0 73 0 - 6.7-13.2 QB TYR 52 - H ALA 117 far 0 100 0 - 9.2-11.0 Violated in 10 structures by 0.20 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 5.50 A increased from 4.89 A): 1 out of 11 assignments used, quality = 0.90: HB2 PRO 58 + H ALA 117 OK 90 100 90 100 4.7-6.7 2.3/1291=86, 2136/3.6=81, 2132/1294=62, 2133/1298=41...(10) HG2 GLU 114 - H ALA 117 far 10 99 10 - 5.4-7.0 HB2 PRO 58 - H ALA 417 far 5 100 5 - 3.8-10.9 HG2 GLU 60 - H ALA 417 far 5 99 5 - 5.0-16.5 QG GLN 105 - H ALA 417 lone 3 100 35 8 2.5-20.0 3273/3298=7 HB2 PRO 98 - H ALA 417 far 2 100 3 - 5.6-23.8 HG2 GLN 101 - H ALA 417 lone 1 73 38 2 1.9-18.5 HG2 GLU 60 - H ALA 117 far 0 99 0 - 7.5-14.2 QG GLN 105 - H ALA 117 far 0 100 0 - 7.7-12.3 HG2 GLN 101 - H ALA 117 far 0 73 0 - 8.5-12.3 HG2 GLU 114 - H ALA 417 far 0 99 0 - 9.2-19.3 Violated in 2 structures by 0.11 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.96 A increased from 4.41 A): 1 out of 11 assignments used, quality = 0.72: HG2 PRO 58 + H ALA 117 OK 72 83 88 99 4.1-7.1 1621/1294=85, 3890/3.6=64, 2.3/1290=61, 1489/1289=22...(11) HG3 GLU 114 - H ALA 117 far 9 60 15 - 4.6-6.3 HB VAL 119 - H ALA 117 far 5 60 8 - 4.6-7.6 HG2 PRO 58 - H ALA 417 far 4 83 5 - 5.0-10.1 HG3 GLU 113 - H ALA 117 far 2 89 3 - 5.0-7.7 HB VAL 119 - H ALA 417 far 2 60 3 - 4.9-12.1 HB2 LEU 89 - H ALA 417 far 0 71 0 - 6.2-17.6 HG3 GLU 113 - H ALA 417 far 0 89 0 - 6.5-15.7 HG3 GLU 114 - H ALA 417 far 0 60 0 - 7.6-18.4 HB2 LEU 89 - H ALA 117 far 0 71 0 - 8.3-12.3 QG GLU 54 - H ALA 417 far 0 76 0 - 9.1-16.7 Violated in 4 structures by 0.26 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 5.08 A increased from 4.06 A): 3 out of 18 assignments used, quality = 0.98: QB GLU 114 + H ALA 117 OK 93 96 98 100 4.5-4.9 2.5/577=88, 3860/533=63, 5.0/1295=51, 5.5/575=50...(12) HB2 LEU 118 + H ALA 117 OK 50 100 50 100 3.8-6.2 4.0/574=87, 3.0/1293=80, 5.8/1695=59, 3.1/1297=53...(11) QB GLN 59 + H ALA 117 OK 43 90 48 99 1.9-9.2 8137/1294=93, 5.4/1290=39, 6.4/1291=36, 2211/533=24...(12) HB2 GLU 60 - H ALA 417 far 5 100 5 - 2.5-15.3 QB GLN 59 - H ALA 417 far 5 90 5 - 4.6-10.2 HG2 PRO 109 - H ALA 117 far 0 83 0 - 6.1-8.2 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.3-7.9 HG2 PRO 109 - H ALA 417 far 0 83 0 - 6.5-18.5 QB GLU 114 - H ALA 417 far 0 96 0 - 7.0-16.1 HG3 PRO 97 - H ALA 417 far 0 68 0 - 7.2-16.9 QG GLU 53 - H ALA 417 far 0 65 0 - 7.2-17.3 QG GLU 90 - H ALA 417 far 0 93 0 - 7.3-20.4 HG3 PRO 98 - H ALA 417 far 0 73 0 - 7.4-23.8 HB2 GLU 60 - H ALA 117 far 0 100 0 - 7.8-12.9 HB2 LEU 118 - H ALA 417 far 0 100 0 - 7.9-16.6 HB2 PRO 112 - H ALA 417 far 0 63 0 - 8.3-12.9 QG GLU 53 - H ALA 117 far 0 65 0 - 9.6-15.6 HG3 PRO 97 - H ALA 117 far 0 68 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 16 assignments used, quality = 0.96: HG LEU 118 + H ALA 117 OK 96 99 98 99 3.0-3.9 3912/574=74, 2.1/1297=48, 974/533=34, 888/6.4=27...(14) HB2 LEU 93 - H ALA 417 far 15 100 15 - 3.3-19.5 HB3 GLN 101 - H ALA 417 lone 1 76 28 3 4.1-20.6 ~3509=2 HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.0-6.5 HG LEU 118 - H ALA 417 far 0 99 0 - 6.1-16.0 HB3 GLU 113 - H ALA 417 far 0 98 0 - 6.3-16.0 HB3 PRO 112 - H ALA 117 far 0 85 0 - 6.4-8.4 HG LEU 122 - H ALA 117 far 0 99 0 - 7.1-9.3 HB2 LEU 93 - H ALA 117 far 0 100 0 - 7.7-11.8 HB3 PRO 112 - H ALA 417 far 0 85 0 - 7.7-13.7 HG LEU 122 - H ALA 417 far 0 99 0 - 8.4-18.0 HB3 ARG 103 - H ALA 417 far 0 97 0 - 8.4-18.5 HB3 ARG 103 - H ALA 117 far 0 97 0 - 9.4-11.6 HB2 LEU 65 - H ALA 117 far 0 85 0 - 9.5-14.8 HB3 GLU 125 - H ALA 117 far 0 99 0 - 9.8-16.2 HB3 GLN 101 - H ALA 117 far 0 76 0 - 10.0-14.1 Violated in 1 structures by 0.07 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 99 1.9-3.3 1659=87, 2.9/533=49, 1624/3.0=33, 4.5/1695=31...(20) QB ALA 116 - H ALA 417 far 2 100 3 - 3.7-8.6 HG3 GLN 91 - H ALA 417 far 0 63 0 - 9.8-18.0 Violated in 6 structures by 0.04 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 = 0.97: QB ALA 115 + H ALA 117 OK 97 100 98 100 3.9-4.5 982/533=85, 4.6/1294=64, 4.9/577=48, 6.2=43...(16) QB ALA 115 - H ALA 417 poor 20 100 20 - 3.9-11.6 HG LEU 62 - H ALA 117 far 7 99 8 - 4.9-10.1 HG LEU 62 - H ALA 417 far 0 99 0 - 6.5-11.3 Violated in 3 structures by 0.06 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.5 1695=100, 1694/574=39, 4.5/1294=19, 1693/533=13...(10) HB2 LEU 96 - H ALA 417 far 2 83 3 - 1.8-16.9 QB ALA 117 - H ALA 417 far 0 100 0 - 3.8-12.9 QB ALA 63 - H ALA 417 far 0 71 0 - 5.7-13.8 QB ALA 63 - H ALA 117 far 0 71 0 - 6.4-12.6 HB2 LEU 96 - H ALA 117 far 0 83 0 - 8.1-10.8 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 = 0.97: QD2 LEU 118 + H ALA 117 OK 94 97 98 100 3.4-4.2 2.1/1293=75, 3916/574=60, 5.8/1695=40, 3882/577=35...(15) QD1 LEU 118 + H ALA 117 OK 44 63 70 99 3.9-5.2 2.1/1293=75, 4.8/574=58, 5.8/1695=40, 6.2/1298=29...(15) HB3 LEU 96 - H ALA 417 far 9 90 10 - 2.7-16.0 QD1 ILE 100 - H ALA 417 far 4 73 5 - 3.6-11.6 QD1 LEU 118 - H ALA 417 far 0 63 0 - 5.0-15.0 QD1 ILE 100 - H ALA 117 far 0 73 0 - 5.6-8.9 QG2 ILE 100 - H ALA 417 far 0 100 0 - 6.7-12.4 QD2 LEU 118 - H ALA 417 far 0 97 0 - 7.0-14.9 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.0-9.3 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.7-8.8 HB3 LEU 96 - H ALA 117 far 0 90 0 - 7.7-10.4 QG1 VAL 88 - H ALA 417 far 0 100 0 - 8.5-12.5 Violated in 1 structures by 0.04 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.58: QG1 VAL 119 + H ALA 117 OK 58 65 93 97 3.5-5.6 8239/574=46, 3883/3.6=38, 7.0/1293=25, 6.7/1289=24...(15) QG1 VAL 119 - H ALA 417 far 3 65 5 - 2.5-12.0 QG2 VAL 88 - H ALA 117 far 0 98 0 - 9.1-11.1 Violated in 4 structures by 0.07 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.54: QD1 LEU 62 + H ALA 117 OK 54 100 55 99 3.8-6.8 1619/1294=78, 978/533=52, 3837/575=38, 3885/3.6=36...(12) QD1 LEU 62 - H ALA 417 far 5 100 5 - 4.6-8.5 Violated in 18 structures by 1.07 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 28 assignments used, quality = 0.95: QB ARG 123 + H ARG 123 OK 92 96 100 97 2.1-3.3 3.4=63, 2.5/3565=33, 2.5/3563=31, 2.3/612=25...(15) HG LEU 122 + H ARG 123 OK 31 65 58 83 1.8-4.9 3.0/1884=24, 3.0/1881=23, 3988/593=20, 3.7/611=18...(14) HG LEU 118 - H LEU 118 poor 18 24 100 74 1.4-2.3 888/3.0=21, ~887=19, 5.1=18, 2.1/3921=15...(9) HB VAL 104 - H LEU 118 far 0 46 0 - 3.6-7.0 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.1-5.3 HB VAL 104 - H LEU 418 far 0 46 0 - 4.2-17.2 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.3-7.3 HB3 GLN 101 - H LEU 418 far 0 42 0 - 4.3-21.0 HB3 PRO 98 - H LEU 418 far 0 24 0 - 4.4-24.0 HB3 PRO 98 - H ARG 423 far 0 65 0 - 4.5-24.7 HB3 GLN 101 - H ARG 423 far 0 97 0 - 5.1-23.2 HB VAL 104 - H ARG 123 far 0 100 0 - 5.7-10.2 HG LEU 122 - H LEU 118 far 0 24 0 - 5.7-6.9 HG LEU 118 - H LEU 418 far 0 24 0 - 6.4-18.0 HG LEU 122 - H LEU 418 far 0 24 0 - 7.1-19.2 HG LEU 118 - H ARG 123 far 0 65 0 - 7.9-9.4 HB3 GLN 101 - H ARG 123 far 0 97 0 - 8.0-12.5 HB3 PRO 126 - H ARG 123 far 0 83 0 - 8.1-12.4 QB ARG 123 - H LEU 118 far 0 41 0 - 8.1-9.9 HB3 GLU 125 - H LEU 118 far 0 26 0 - 8.1-14.0 QB ARG 123 - H ARG 423 far 0 96 0 - 8.2-16.2 HB2 PRO 109 - H LEU 418 far 0 22 0 - 8.7-20.1 HB VAL 104 - H ARG 423 far 0 100 0 - 8.8-20.3 HG LEU 122 - H ARG 423 far 0 65 0 - 9.3-18.3 HB2 GLU 53 - H ARG 123 far 0 96 0 - 9.4-15.5 QB ARG 123 - H LEU 418 far 0 41 0 - 9.4-16.6 HB3 PRO 98 - H ARG 123 far 0 65 0 - 9.6-14.1 HG LEU 118 - H ARG 423 far 0 65 0 - 9.6-18.4 Violated in 6 structures by 0.05 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.79 A increased from 3.19 A): 2 out of 17 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 100 100 100 100 1.9-4.1 3565=84, 1.8/3563=64, 2.5/1300=53, 2.5/612=48...(15) HB2 LEU 122 + H ARG 123 OK 58 73 80 99 1.8-4.5 4.6=57, 1.8/1881=51, 4.0/593=50, 3.0/611=36...(18) HG2 ARG 103 - H ARG 123 far 15 98 15 - 2.2-10.3 HB ILE 100 - H ARG 123 poor 8 98 25 34 3.3-6.1 ~4039=15, 2.1/1302=11, ~4021=10, 431/5.1=2 HB3 ARG 124 - H ARG 123 far 5 71 8 - 4.3-6.7 HB ILE 100 - H LEU 418 far 2 43 5 - 4.0-14.8 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.0-7.9 HB ILE 100 - H LEU 118 far 0 43 0 - 6.1-8.9 HB ILE 100 - H ARG 423 far 0 98 0 - 6.8-17.5 HG2 ARG 123 - H ARG 423 far 0 100 0 - 7.4-17.9 HG2 ARG 103 - H LEU 118 far 0 43 0 - 7.7-12.0 HG2 ARG 103 - H LEU 418 far 0 43 0 - 8.0-20.6 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.0-10.5 HG2 ARG 123 - H LEU 418 far 0 46 0 - 8.1-17.4 HG2 ARG 103 - H ARG 423 far 0 98 0 - 8.9-23.2 HB2 LEU 122 - H LEU 418 far 0 28 0 - 9.2-17.4 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 4.56 A increased from 3.65 A): 4 out of 20 assignments used, quality = 1.00: QD2 LEU 122 + H ARG 123 OK 98 98 100 100 1.8-4.8 564/3.6=82, 5.1=72, 3991/593=66, 3.1/1884=63...(17) QD1 LEU 122 + H ARG 123 OK 91 99 93 100 3.5-5.2 3995/603=73, 5.1=72, 4014/4.6=67, 4013/4.6=63...(20) QG2 ILE 100 + H ARG 123 OK 61 76 98 82 1.7-4.7 4039/3.4=37, 1675/593=29, 4021/3.0=22, 625/4044=16...(9) QQG VAL 104 + H LEU 118 OK 27 46 70 84 2.2-4.7 3593/4.0=68, 3578/3.0=19, 3595/4.0=18, ~3570=10...(6) QD1 ILE 100 - H ARG 123 far 17 100 18 - 3.4-7.5 QQG VAL 104 - H LEU 418 poor 15 46 33 - 1.9-13.1 QD1 LEU 122 - H LEU 118 poor 13 44 48 64 4.5-6.9 ~4004=38, 4006/6.3=34, ~528=11 QD1 ILE 100 - H ARG 423 far 5 100 5 - 2.9-13.0 QD1 ILE 100 - H LEU 418 far 3 46 8 - 4.3-11.7 QG2 ILE 100 - H ARG 423 far 2 76 3 - 4.8-13.6 QG2 ILE 100 - H LEU 418 far 1 29 5 - 5.0-12.1 QD1 ILE 100 - H LEU 118 far 0 46 0 - 5.5-8.5 QD2 LEU 122 - H LEU 118 far 0 43 0 - 5.6-7.4 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.6-7.5 QD1 LEU 122 - H LEU 418 far 0 44 0 - 5.7-15.9 QG2 ILE 100 - H LEU 118 far 0 29 0 - 5.9-8.4 QQG VAL 104 - H ARG 423 far 0 100 0 - 6.1-16.1 QD2 LEU 122 - H LEU 418 far 0 43 0 - 6.4-17.5 QD2 LEU 122 - H ARG 423 far 0 98 0 - 7.6-17.0 QD1 LEU 122 - H ARG 423 far 0 99 0 - 9.1-16.5 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.63 A increased from 3.41 A): 1 out of 26 assignments used, quality = 1.00: HB2 LEU 118 + H LEU 118 OK 100 100 100 100 2.2-3.5 4.0=74, 3.0/3912=54, 3.1/3921=48, 3.1/3916=42...(15) QB GLN 105 - H LEU 418 poor 18 73 25 - 3.0-20.2 QB GLU 114 - H LEU 118 poor 15 100 23 65 3.7-5.5 3932/3916=19, 2.5/3872=17, 1292/574=16, 5.6/586=14...(8) QB GLN 59 - H LEU 118 poor 10 98 35 28 3.9-10.6 8137/6.2=20, 1292/574=8, 8118/8121=3 HG3 PRO 97 - H ARG 423 far 2 34 5 - 2.5-17.0 HG3 PRO 98 - H ARG 423 far 0 36 0 - 4.7-23.8 HB2 GLU 60 - H LEU 418 far 0 99 0 - 5.2-16.8 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.3-7.9 QB GLN 105 - H ARG 423 far 0 28 0 - 5.3-23.9 HG3 PRO 98 - H LEU 418 far 0 89 0 - 5.6-23.9 QB GLU 114 - H LEU 418 far 0 100 0 - 6.0-18.0 QB GLN 59 - H LEU 418 far 0 98 0 - 6.5-11.6 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.5-9.1 HG3 PRO 97 - H ARG 123 far 0 34 0 - 6.6-10.3 HG3 PRO 97 - H LEU 418 far 0 85 0 - 6.7-16.8 HG2 PRO 109 - H LEU 418 far 0 95 0 - 7.0-20.9 QB GLN 105 - H LEU 118 far 0 73 0 - 7.2-11.0 HB2 LEU 118 - H LEU 418 far 0 100 0 - 7.5-18.3 QB GLN 59 - H ARG 123 far 0 43 0 - 7.8-12.9 QG GLU 90 - H LEU 418 far 0 81 0 - 8.1-21.8 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.3-10.0 HB2 LEU 118 - H ARG 423 far 0 46 0 - 9.0-18.4 QB GLN 105 - H ARG 123 far 0 28 0 - 9.1-13.0 HB2 GLU 60 - H LEU 118 far 0 99 0 - 9.7-14.3 HG3 PRO 97 - H LEU 118 far 0 85 0 - 9.8-12.9 HB2 GLU 60 - H ARG 123 far 0 45 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 1.9-2.9 1694=97, 1695/574=62, 5.8/3921=15, 6.1/531=14...(12) QB ALA 117 - H LEU 418 far 2 100 3 - 3.5-14.4 HB2 LEU 96 - H LEU 418 far 0 65 0 - 3.8-17.6 QB ALA 117 - H ARG 423 far 0 46 0 - 6.2-14.2 QB ALA 117 - H ARG 123 far 0 46 0 - 6.5-8.9 HB2 LEU 96 - H LEU 118 far 0 65 0 - 7.7-10.2 HB2 LEU 96 - H ARG 123 far 0 24 0 - 7.9-11.8 QG ARG 108 - H LEU 118 far 0 97 0 - 8.7-11.5 HB2 LEU 96 - H ARG 423 far 0 24 0 - 8.8-20.2 QG ARG 108 - H LEU 418 far 0 97 0 - 9.5-24.1 Violated in 1 structures by 0.02 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 21 assignments used, quality = 0.99: QD2 LEU 118 + H LEU 118 OK 97 100 98 100 1.8-3.3 3916=66, 887/3.0=63, 2.1/3912=57, 2.1/3921=52...(19) QD1 LEU 118 + H LEU 118 OK 70 81 88 100 3.0-3.7 2.1/3912=57, 3921=51, 2.1/3916=48, 3.1/1303=37...(17) QG2 ILE 100 - H ARG 123 poor 12 42 58 50 1.7-4.7 1675/593=17, 4039/3.4=15, 625/4044=11, 1676/4.6=9...(6) QD1 LEU 93 - H LEU 418 far 7 73 10 - 1.9-17.9 HB3 LEU 96 - H LEU 418 far 5 98 5 - 3.0-16.5 QG2 ILE 100 - H ARG 423 far 0 42 0 - 4.8-13.6 QG2 ILE 100 - H LEU 418 far 0 97 0 - 5.0-12.1 QD1 LEU 118 - H LEU 418 far 0 81 0 - 5.0-16.6 QD1 LEU 118 - H ARG 123 far 0 32 0 - 5.4-8.9 QG2 ILE 100 - H LEU 118 far 0 97 0 - 5.9-8.4 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.1-10.0 QD1 LEU 93 - H ARG 423 far 0 28 0 - 6.1-21.6 QD2 LEU 118 - H LEU 418 far 0 100 0 - 6.3-16.4 HB3 LEU 96 - H LEU 118 far 0 98 0 - 6.7-9.7 HB3 LEU 96 - H ARG 123 far 0 43 0 - 6.8-10.4 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.4-8.7 HB3 LEU 96 - H ARG 423 far 0 43 0 - 7.5-18.8 QD2 LEU 118 - H ARG 423 far 0 46 0 - 7.9-16.9 QD1 LEU 118 - H ARG 423 far 0 32 0 - 9.6-16.6 QG1 VAL 88 - H LEU 118 far 0 100 0 - 9.7-10.6 QG1 VAL 88 - H LEU 418 far 0 100 0 - 9.9-14.2 Violated in 2 structures by 0.01 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 4 assignments used, quality = 0.00: HB2 PHE 92 + H VAL 419 far 0 81 0 - 7.9-16.4 HB2 PHE 92 + H VAL 119 far 0 81 0 - 8.7-10.8 HB3 PHE 92 + H VAL 119 far 0 57 0 - 8.8-11.4 HB3 PHE 92 + H VAL 419 far 0 57 0 - 9.4-15.8 Violated in 20 structures by 3.16 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 - 6.1-13.2 QB TYR 52 + H VAL 119 far 0 97 0 - 7.8-10.5 Violated in 20 structures by 4.94 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 far 9 92 10 - 4.4-7.5 HG3 GLN 59 + H VAL 119 far 2 100 3 - 3.8-10.3 HG3 GLN 59 + H VAL 419 far 0 100 0 - 6.4-15.7 HG2 GLU 113 + H VAL 419 far 0 96 0 - 9.1-17.8 QB GLU 90 + H VAL 419 far 0 87 0 - 9.2-20.6 HG2 GLU 113 + H VAL 119 far 0 96 0 - 9.5-11.6 Violated in 20 structures by 1.17 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A): 2 out of 13 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...(11) HG2 PRO 58 + H VAL 119 OK 43 99 50 87 3.4-6.5 2.3/2171=32, 1755/3979=27, 3890/584=21, 606/3969=20...(11) HB VAL 119 - H VAL 419 far 2 90 3 - 3.7-12.5 HG2 PRO 97 - H VAL 419 far 1 57 3 - 3.1-14.8 HG3 GLU 114 - H VAL 119 far 0 90 0 - 5.0-9.8 HG2 PRO 58 - H VAL 419 far 0 99 0 - 5.1-11.6 HG2 PRO 97 - H VAL 119 far 0 57 0 - 6.5-9.9 HG3 GLU 114 - H VAL 419 far 0 90 0 - 7.4-19.2 QG GLU 54 - H VAL 419 far 0 97 0 - 7.9-14.6 HG3 GLU 113 - H VAL 419 far 0 57 0 - 8.0-17.2 QG GLU 54 - H VAL 119 far 0 97 0 - 8.8-11.7 HB2 LEU 89 - H VAL 419 far 0 96 0 - 9.1-20.3 HG3 GLU 113 - H VAL 119 far 0 57 0 - 9.6-11.4 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 6 assignments used, quality = 0.71: HB2 LEU 118 + H VAL 119 OK 71 71 100 100 2.7-4.4 1.8/1311=84, 4.6=79, 4.0/531=65, 3.1/1313=46...(13) HB2 GLU 60 - H VAL 419 far 0 83 0 - 6.4-15.8 HB2 LEU 118 - H VAL 419 far 0 71 0 - 6.8-17.2 QG GLU 90 - H VAL 419 far 0 99 0 - 8.1-21.5 HB2 GLU 60 - H VAL 119 far 0 83 0 - 9.0-12.8 QG GLU 53 - H VAL 419 far 0 99 0 - 9.3-17.3 Violated in 1 structures by 0.02 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 1.8-4.2 1.8/1310=67, 4.6=64, 4.0/531=57, 3.1/1313=41...(11) HB3 LEU 118 - H VAL 419 far 0 73 0 - 7.2-16.8 Violated in 1 structures by 0.02 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 1.2-3.0 3969=98, 2.1/3967=47, 2.1/3979=47, 3958/3.0=46...(18) QG1 VAL 119 - H VAL 419 far 2 99 3 - 2.8-11.7 Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 2 out of 11 assignments used, quality = 0.70: QD1 LEU 118 + H VAL 119 OK 54 99 58 95 1.9-4.5 3921/531=40, 3.1/1311=39, 3.1/1310=35, 5.0=28...(13) QD2 LEU 118 + H VAL 119 OK 35 97 38 96 3.4-4.3 887/3.6=48, 3.1/1311=39, 3.1/1310=35, 3916/531=35...(12) HB3 LEU 96 - H VAL 419 far 5 100 5 - 3.1-14.5 QD1 LEU 93 - H VAL 419 far 5 97 5 - 1.7-17.8 QG2 ILE 100 - H VAL 119 far 0 71 0 - 3.9-6.3 QD2 LEU 118 - H VAL 419 far 0 97 0 - 4.2-15.0 QG2 ILE 100 - H VAL 419 far 0 71 0 - 4.3-11.9 HB3 LEU 96 - H VAL 119 far 0 100 0 - 5.2-8.2 QD1 LEU 118 - H VAL 419 far 0 99 0 - 6.5-15.5 QD1 LEU 93 - H VAL 119 far 0 97 0 - 6.6-10.0 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.6-11.3 Violated in 4 structures by 0.09 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 3.6-5.0 3319/1312=82, 1754/3979=76, 3947/3.0=62, 2.1/1315=59...(9) QD1 LEU 96 - H VAL 419 far 5 93 5 - 2.8-12.2 Violated in 4 structures by 0.15 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 = 0.81: QD2 LEU 96 + H VAL 119 OK 81 99 83 100 3.4-5.5 3351=98, 3949/1312=95, 2.1/1314=92, 1753/3979=89...(9) QD2 LEU 96 - H VAL 419 far 10 99 10 - 1.0-10.1 Violated in 0 structures by 0.00 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 - 7.3-15.4 QB TYR 52 + H GLY 121 far 0 73 0 - 9.3-12.0 Violated in 20 structures by 7.11 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 119 + H GLY 121 far 7 100 8 - 4.5-6.1 HG2 PRO 97 + H GLY 421 far 7 90 8 - 4.3-18.0 HB VAL 119 + H GLY 421 far 5 100 5 - 2.8-15.3 HG2 PRO 58 + H GLY 121 far 5 99 5 - 4.8-7.1 QG GLU 54 + H GLY 421 far 0 100 0 - 6.0-16.3 HG2 PRO 58 + H GLY 421 far 0 99 0 - 6.5-12.0 HG3 GLU 114 + H GLY 121 far 0 100 0 - 7.6-11.3 QG GLU 54 + H GLY 121 far 0 100 0 - 8.0-11.7 HG2 PRO 97 + H GLY 121 far 0 90 0 - 8.1-11.4 Violated in 20 structures by 0.72 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.83 A increased from 4.29 A): 2 out of 11 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.5-4.7 1324/592=91, 4003/2.5=74, 3.0/1319=61, 4004/619=54...(13) HG LEU 118 + H GLY 121 OK 27 100 28 98 5.0-6.2 888/619=69, 3943/621=51, 3.0/3909=30, 6.9/1320=29...(10) HB3 GLU 125 - H GLY 121 far 2 100 3 - 4.7-10.6 HB3 GLN 101 - H GLY 421 lone 1 90 35 2 2.0-22.7 HG LEU 122 - H GLY 421 far 0 100 0 - 5.9-16.9 HB3 ARG 103 - H GLY 121 far 0 87 0 - 6.6-9.2 HB2 LEU 93 - H GLY 421 far 0 100 0 - 6.6-23.2 HB3 ARG 103 - H GLY 421 far 0 87 0 - 7.3-20.4 HG LEU 118 - H GLY 421 far 0 100 0 - 9.1-16.5 HB3 GLU 113 - H GLY 121 far 0 90 0 - 9.5-12.2 HB3 GLN 101 - H GLY 121 far 0 90 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.14 A increased from 4.33 A): 1 out of 7 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.2-5.3 1326/592=96, 1885=63, 3.0/1318=58, 1882/621=51...(11) HG LEU 96 - H GLY 121 far 0 98 0 - 6.4-10.5 HG LEU 96 - H GLY 421 far 0 98 0 - 6.7-17.6 HB2 LEU 122 - H GLY 421 far 0 89 0 - 8.5-17.4 QB ALA 61 - H GLY 121 far 0 63 0 - 9.1-11.4 HB3 PRO 109 - H GLY 121 far 0 81 0 - 9.5-11.1 QB ALA 61 - H GLY 421 far 0 63 0 - 10.0-14.1 Violated in 5 structures by 0.02 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 117 + H GLY 121 OK 90 100 93 97 3.8-5.4 4.5/619=60, 1487/4.3=57, 1490/1495=50, 7.4/621=24...(11) QB ALA 117 - H GLY 421 far 2 100 3 - 4.9-13.1 HB2 LEU 96 - H GLY 421 far 0 65 0 - 7.1-19.3 HB2 LEU 96 - H GLY 121 far 0 65 0 - 8.4-11.2 Violated in 4 structures by 0.11 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 4.1-5.3 4.1/597=86, 3.2/621=76, 6.3=62, 6.0/619=53...(13) QG1 VAL 119 - H GLY 421 far 4 83 5 - 3.5-14.3 Violated in 1 structures by 0.00 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 = 0.98: QD1 LEU 122 + H GLY 121 OK 74 78 95 100 4.1-5.2 4.8/592=67, 3.1/1319=63, 2.1/1318=62, ~4003=53...(11) QG2 ILE 100 + H GLY 121 OK 61 98 73 86 4.0-6.7 1676=61, 1675/592=46, 4039/8.3=12, 3946/621=11...(6) QD2 LEU 122 + H GLY 121 OK 51 76 68 100 3.4-5.9 4.8/592=67, 3.1/1319=63, 2.1/1318=62, ~4003=53...(13) QD2 LEU 118 + H GLY 121 OK 36 73 50 98 5.0-6.2 3.9/619=74, 5.8/1320=40, 6.4/621=35, 6.2/1321=34...(10) QD1 ILE 100 + H GLY 121 OK 29 97 40 75 3.8-7.9 3.0/1676=47, 2730/621=47, 2726/7.9=7, ~3609=4 QQG VAL 104 - H GLY 121 poor 17 85 20 - 4.6-6.2 QD1 ILE 100 - H GLY 421 far 10 97 10 - 1.5-12.6 QG2 ILE 100 - H GLY 421 far 5 98 5 - 2.2-13.3 QD2 LEU 122 - H GLY 421 far 4 76 5 - 4.6-15.8 QQG VAL 104 - H GLY 421 lone 0 85 25 1 4.3-14.7 QD1 LEU 122 - H GLY 421 far 0 78 0 - 5.7-15.4 HB3 LEU 96 - H GLY 421 far 0 60 0 - 6.3-18.0 HB3 LEU 96 - H GLY 121 far 0 60 0 - 6.9-9.9 QD2 LEU 118 - H GLY 421 far 0 73 0 - 7.1-15.4 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.50 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASP 120 + H LEU 122 OK 94 95 100 100 4.7-5.8 3.0/614=87, 4.3/592=86, 1494/594=77, 6.6/616=45...(7) HB3 ASP 120 - H LEU 422 far 2 95 3 - 5.6-15.7 Violated in 5 structures by 0.06 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 10 assignments used, quality = 0.97: HG LEU 122 + H LEU 122 OK 97 99 100 98 1.7-3.0 3.0/1326=45, 3988=42, 2.1/3995=42, 3.0/1327=32...(14) HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.2-7.6 HB3 GLN 101 - H LEU 422 far 0 76 0 - 4.3-22.5 HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.7-8.4 HG LEU 118 - H LEU 122 far 0 99 0 - 5.3-7.2 HG LEU 122 - H LEU 422 far 0 99 0 - 8.1-17.1 HB3 ARG 103 - H LEU 422 far 0 97 0 - 8.1-20.0 HB2 LEU 93 - H LEU 422 far 0 100 0 - 8.3-23.7 HG LEU 118 - H LEU 422 far 0 99 0 - 9.2-17.4 HB3 GLN 101 - H LEU 122 far 0 76 0 - 9.7-12.8 Violated in 3 structures by 0.01 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.86: HB2 LEU 122 + H LEU 122 OK 86 89 100 97 2.2-2.9 3.0/1324=46, 3986=44, 1.8/1327=42, 4014/3995=38...(13) HG LEU 96 - H LEU 122 far 0 98 0 - 6.8-10.8 HG LEU 96 - H LEU 422 far 0 98 0 - 8.4-17.9 HB3 PRO 109 - H LEU 122 far 0 81 0 - 9.8-11.9 Violated in 5 structures by 0.02 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 4 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.7 1.8/1326=94, 4.0=85, 3.0/1324=74, 4013/3995=58...(16) HG12 ILE 100 - H LEU 422 far 2 100 3 - 3.9-17.1 HG12 ILE 100 - H LEU 122 far 0 100 0 - 5.7-8.4 HB3 LEU 122 - H LEU 422 far 0 98 0 - 9.8-18.4 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 4.7-5.4 3958/616=88, 2.1/3978=74, 807/594=74, 6.3/592=55...(7) QG1 VAL 119 - H LEU 422 far 3 100 3 - 5.4-14.3 Violated in 8 structures by 0.08 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.49 A increased from 3.10 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 122 + H LEU 122 OK 96 99 98 100 3.0-3.6 3995=88, 2.1/1324=81, 4014/1326=71, 2.1/3991=52...(16) QD2 LEU 122 + H LEU 122 OK 83 98 85 100 2.0-4.2 2.1/1324=81, 564/2.9=65, 2.1/3995=63, 3.1/1326=62...(20) QG2 ILE 100 - H LEU 122 poor 13 76 30 56 2.6-5.5 1676/592=18, 1675=17, 4039/5.5=12, 1302/593=7...(10) QD1 ILE 100 - H LEU 422 far 5 100 5 - 1.4-12.3 QG2 ILE 100 - H LEU 422 far 4 76 5 - 3.1-12.8 QD1 ILE 100 - H LEU 122 far 2 100 3 - 3.8-7.2 QQG VAL 104 - H LEU 122 far 0 100 0 - 4.7-5.9 QD2 LEU 122 - H LEU 422 far 0 98 0 - 5.8-15.6 QQG VAL 104 - H LEU 422 far 0 100 0 - 6.0-15.0 QD1 LEU 122 - H LEU 422 far 0 99 0 - 7.3-15.3 Violated in 1 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H ARG 424 far 0 87 0 - 7.9-21.2 Violated in 20 structures by 17.49 A. Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H GLU 425 far 0 71 0 - 9.6-20.7 HA PRO 97 + H GLU 125 far 0 71 0 - 9.9-17.1 Violated in 20 structures by 9.50 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 2.8-4.3 4.4=87, 2.5/1334=83, 6.2/605=29, 6.9/589=21...(6) QG GLU 99 - H GLU 125 far 0 78 0 - 5.1-11.8 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.7-7.4 QG GLU 99 - H GLU 425 far 0 78 0 - 5.8-16.0 QB GLN 107 - H GLU 125 far 0 89 0 - 8.0-14.7 Violated in 2 structures by 0.01 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 8 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 20 100 23 91 4.2-6.1 ~4082=40, ~4083=40, 6.0/1334=27, 6.1=27...(8) QB GLU 99 - H GLU 125 far 11 87 13 - 3.0-10.9 QB GLU 99 - H GLU 425 far 0 87 0 - 6.6-16.7 HB3 PRO 97 - H GLU 425 far 0 60 0 - 7.3-19.1 HB3 PRO 97 - H GLU 125 far 0 60 0 - 7.9-16.4 HB2 GLN 101 - H GLU 425 far 0 99 0 - 8.8-22.3 HB2 GLN 101 - H GLU 125 far 0 99 0 - 9.4-17.2 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.88: HB3 GLU 125 + H GLU 125 OK 88 99 100 90 2.1-3.2 3.9=64, 2.5/1332=43, 1337/589=34, 5.6/605=21 HB3 ARG 103 - H GLU 125 far 0 97 0 - 4.6-12.2 HG LEU 122 - H GLU 125 far 0 99 0 - 4.9-9.1 HB3 GLN 101 - H GLU 425 far 0 76 0 - 8.7-24.0 HB3 GLN 101 - H GLU 125 far 0 76 0 - 8.9-17.0 Violated in 1 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.84 A increased from 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 0 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 7 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 2.0-4.3 4.3=100 HG2 ARG 103 - H GLU 125 far 15 98 15 - 3.5-11.5 HB2 LEU 122 - H GLU 125 far 4 73 5 - 4.5-9.0 HG2 ARG 123 - H GLU 125 far 2 100 3 - 5.0-8.9 HB ILE 100 - H GLU 125 far 0 98 0 - 6.8-12.5 HG2 ARG 103 - H GLU 425 far 0 98 0 - 7.3-23.1 HG2 ARG 123 - H GLU 425 far 0 100 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.02 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.79: HB3 GLU 125 + H ARG 124 OK 79 99 100 80 3.3-4.1 1334/589=57, 6.3/1339=23, 6.6=22, 6.6/1338=18 HB3 ARG 103 - H ARG 124 far 17 97 18 - 3.5-10.1 HG LEU 122 - H ARG 124 far 5 99 5 - 4.4-5.9 HB3 GLN 101 - H ARG 424 far 0 76 0 - 7.7-24.2 HB3 GLN 101 - H ARG 124 far 0 76 0 - 8.6-13.7 HG LEU 118 - H ARG 124 far 0 99 0 - 10.0-12.3 Violated in 1 structures by 0.00 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.99 A increased from 3.55 A): 1 out of 8 assignments used, quality = 0.96: HB3 ARG 124 + H ARG 124 OK 96 96 100 100 2.3-3.8 4.0=97, 2.5/1339=61, 4.3/589=44, 4052/5.0=41...(11) HG2 ARG 123 - H ARG 124 poor 19 97 23 88 3.5-5.9 4044/591=47, 5.3=43, 3.7/608=33, 7.6/1339=14...(7) HG2 ARG 103 - H ARG 124 far 14 78 18 - 2.1-11.7 HB ILE 100 - H ARG 124 far 0 100 0 - 5.3-8.8 HG2 ARG 103 - H ARG 424 far 0 78 0 - 9.1-23.5 HG2 ARG 123 - H ARG 424 far 0 97 0 - 9.3-19.4 HB ILE 100 - H ARG 424 far 0 100 0 - 9.6-18.4 HB3 GLU 53 - H ARG 124 far 0 83 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.81: QG ARG 124 + H ARG 124 OK 81 81 100 100 2.2-4.1 4.2=97, 573/3.0=62, 2.5/1338=59, 4.3/589=49...(11) QG ARG 124 - H ARG 424 far 0 81 0 - 9.2-21.1 Violated in 0 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 10 assignments used, quality = 0.99: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 2.3-4.4 3079=95, 5.1/591=59, 934/3.6=48, 564/6.9=39...(14) QG2 ILE 100 + H ARG 124 OK 41 76 68 81 3.3-6.6 4039/4.0=39, 4021/3.6=24, 1675/7.1=18, 1676=18...(8) QD1 LEU 122 + H ARG 124 OK 32 99 33 100 4.1-6.1 2.1/3079=94, 5.1/591=59, 3995/7.1=35, 7.7=30...(12) QD1 ILE 100 - H ARG 124 far 2 100 3 - 4.7-9.2 QD1 ILE 100 - H ARG 424 far 2 100 3 - 5.5-13.8 QQG VAL 104 - H ARG 124 far 0 100 0 - 6.8-9.0 QG2 ILE 100 - H ARG 424 far 0 76 0 - 7.6-14.3 QQG VAL 104 - H ARG 424 far 0 100 0 - 7.7-17.2 QD2 LEU 122 - H ARG 424 far 0 98 0 - 8.0-17.7 QD1 LEU 122 - H ARG 424 far 0 99 0 - 9.7-17.3 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 = 0.95: QD2 LEU 73 + H TRP 72 OK 95 95 100 100 2.5-5.8 1789/315=78, 5.0/291=62, 211/5.7=55, 2.1/283=48...(16) QD2 LEU 73 - H TRP 372 far 2 95 3 - 5.6-10.1 Violated in 6 structures by 0.05 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 = 0.88: QD2 LEU 93 + HE21 GLN 105 OK 88 90 98 100 2.9-5.2 3269/2.3=84, 2.1/3297=73, ~3273=68, 1231/1.7=67...(8) QD2 LEU 93 - HE21 GLN 405 far 0 90 0 - 6.0-20.1 QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.9-11.0 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 8.5-21.5 Violated in 1 structures by 0.01 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 14 assignments used, quality = 0.89: HB3 GLU 53 + H GLU 54 OK 70 70 100 99 3.6-4.1 4.6=80, 3.0/721=75, ~2085=29, 2095/4.6=29...(12) HB2 LEU 45 + H ARG 44 OK 64 83 80 97 4.3-5.0 685/124=63, 665/127=40, 6.9/710=24, 1583/6.8=22...(13) HB3 GLU 41 - H ARG 44 far 4 83 5 - 4.9-6.0 QB ARG 48 - H ARG 44 far 2 99 3 - 4.5-8.1 HG3 ARG 123 - H GLU 354 far 0 55 0 - 6.3-17.6 HG3 ARG 123 - H GLU 54 far 0 55 0 - 6.9-11.4 HB3 ARG 124 - H GLU 54 far 0 55 0 - 7.5-16.7 QB LEU 84 - H ARG 44 far 0 83 0 - 7.6-11.9 HB3 ARG 124 - H GLU 354 far 0 55 0 - 8.5-23.7 QE MET 83 - H ARG 44 far 0 100 0 - 8.9-10.7 HB3 ARG 74 - H ARG 44 far 0 78 0 - 9.0-12.1 HB3 ARG 74 - H ARG 344 far 0 78 0 - 9.2-21.6 HB2 LEU 86 - H ARG 44 far 0 97 0 - 9.4-14.4 HB3 GLU 53 - H GLU 354 far 0 70 0 - 10.0-20.4 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 1.7-2.3 101/3.0=73, 4.4=70, 809/4.6=30, 6.2/721=25...(10) HG2 PRO 97 - H GLU 54 far 6 63 10 - 3.9-6.5 HG3 GLU 67 - H ARG 344 far 0 97 0 - 4.9-23.8 HG3 GLU 76 - H ARG 44 far 0 85 0 - 5.6-15.5 HG2 PRO 40 - H ARG 44 far 0 100 0 - 5.8-7.2 QG GLU 54 - H GLU 354 far 0 82 0 - 6.8-15.9 HB VAL 119 - H GLU 354 far 0 81 0 - 7.2-16.8 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.2-10.0 HB VAL 119 - H GLU 54 far 0 81 0 - 7.3-11.8 HG2 PRO 58 - H GLU 354 far 0 81 0 - 7.6-15.3 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.4-10.2 HG2 PRO 97 - H GLU 354 far 0 63 0 - 8.8-15.8 HG3 GLU 76 - H ARG 344 far 0 85 0 - 8.8-20.9 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 5.27 A increased from 4.68 A): 2 out of 6 assignments used, quality = 0.80: QE PHE 47 + HE ARG 48 OK 71 71 100 100 2.4-5.7 2.2/1346=85, 1988/2.9=57, ~1981=53, 1982/2.5=53...(7) HH2 TRP 72 + HE ARG 48 OK 32 100 33 100 4.0-10.7 134=100, 1982/2.5=12 H GLU 67 - HE ARG 348 poor 9 99 43 21 3.4-21.3 1988/3.2=8, 1982/2.5=6, 111/6.3=5, 1994/4.2=3 HZ2 TRP 72 - HE ARG 48 far 6 60 10 - 5.1-11.0 QE PHE 47 - HE ARG 348 far 0 71 0 - 6.3-16.5 H GLU 67 - HE ARG 48 far 0 99 0 - 9.9-13.4 Violated in 1 structures by 0.02 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.21: HZ PHE 47 + HE ARG 48 OK 21 83 35 74 4.1-7.8 2.2/1345=41, ~1988=34, ~1982=32 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 7.1-13.0 H LEU 86 - HE ARG 48 far 0 97 0 - 7.6-15.0 HZ PHE 47 - HE ARG 348 far 0 83 0 - 8.6-19.1 Violated in 18 structures by 0.54 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 2.9=100 QB ALA 43 - HE ARG 48 far 0 85 0 - 4.9-10.8 HG LEU 45 - HE ARG 48 far 0 95 0 - 5.0-10.3 QG ARG 46 - HE ARG 48 far 0 85 0 - 5.4-10.5 QB ALA 95 - HE ARG 348 far 0 90 0 - 6.6-15.7 QB ALA 95 - HE ARG 48 far 0 90 0 - 7.4-10.5 QB ALA 43 - HE ARG 348 far 0 85 0 - 7.9-18.8 QG ARG 46 - HE ARG 348 far 0 85 0 - 8.5-23.2 QG ARG 48 - HE ARG 348 far 0 97 0 - 9.3-22.2 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 1.6-4.0 4.2=100 HG LEU 86 - HE ARG 48 far 3 63 5 - 4.6-15.5 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 5.5-14.1 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 5.8-9.5 QB LEU 84 - HE ARG 48 far 0 78 0 - 8.3-12.8 QB ARG 48 - HE ARG 348 far 0 100 0 - 8.6-21.0 HB2 LEU 62 - HE ARG 348 far 0 71 0 - 8.6-19.5 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 8.6-12.6 HG3 PRO 109 - HE ARG 48 far 0 60 0 - 9.0-22.7 QB LEU 84 - HE ARG 348 far 0 78 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 48 + HE ARG 48 OK 99 100 100 99 2.7-4.2 5.8=76, ~747=52, ~744=50, ~1989=49...(6) HA ARG 48 - HE ARG 348 far 0 100 0 - 7.5-22.0 HD3 PRO 112 - HE ARG 48 far 0 65 0 - 8.6-18.2 Violated in 1 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 7.9-9.2 HG3 GLU 76 - HA PRO 38 far 0 89 0 - 8.8-17.3 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 - 8.1-10.1 HG LEU 68 - HA PRO 38 far 0 99 0 - 8.5-16.7 Violated in 0 structures by 0.00 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100 Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.44 A): 1 out of 4 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 7.8-15.1 HB2 GLU 41 - HB2 PRO 338 far 0 99 0 - 8.6-29.5 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 59 65 100 90 3.0-4.5 3.9/51=69, 2633/1631=45, ~230=18, ~227=15 HA ARG 44 - HA PRO 40 far 2 100 3 - 5.4-7.0 QB PRO 40 - HA PRO 340 far 0 100 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 GLU 76 - HA PRO 40 poor 18 89 20 - 2.2-12.1 HG3 GLU 76 - HA PRO 340 far 0 89 0 - 7.0-18.5 HG3 GLU 67 - HA PRO 340 far 0 95 0 - 7.4-23.8 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.8-8.2 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 9.2-12.7 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 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 40 - QB PRO 340 far 0 100 0 - 9.9-17.5 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 40 far 7 89 8 - 1.7-10.0 HG3 GLU 76 - QB PRO 340 far 0 89 0 - 4.3-16.4 HG3 GLU 67 - QB PRO 340 far 0 95 0 - 6.0-21.4 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.8-9.1 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HA ARG 48 - QB PRO 40 far 0 97 0 - 9.6-12.4 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 2.9-2.9 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 7 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.4 3.0=100 HG LEU 68 - HA GLU 341 far 0 96 0 - 7.5-24.1 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.6-8.5 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.7-8.9 QG PRO 38 - HA GLU 341 far 0 99 0 - 8.3-23.2 HB3 PRO 38 - HA GLU 341 far 0 63 0 - 8.7-27.6 HG LEU 68 - HA GLU 41 far 0 96 0 - 8.9-13.2 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 2.4-2.5 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 5.6-8.9 HB3 ARG 74 - HA GLU 341 far 0 100 0 - 6.8-23.0 HG LEU 86 - HA GLU 41 far 0 97 0 - 7.1-15.0 QE MET 83 - HA GLU 341 far 0 78 0 - 8.9-16.7 QE MET 83 - HA GLU 41 far 0 78 0 - 9.4-10.9 HG LEU 87 - HA GLU 41 far 0 95 0 - 9.5-12.4 HG2 ARG 78 - HA GLU 41 far 0 65 0 - 10.0-16.6 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 3.6-3.7 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 7.5-11.8 Violated in 3 structures by 0.01 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 2.3-2.4 3.0=100 HA LEU 87 - HB2 GLU 41 far 0 60 0 - 9.8-14.5 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 6 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 74 - HB2 GLU 341 far 0 100 0 - 6.1-24.5 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 7.0-10.6 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 8.8-16.3 QE MET 83 - HB2 GLU 341 far 0 78 0 - 9.0-17.8 HG2 ARG 78 - HB2 GLU 41 far 0 65 0 - 9.9-17.0 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 = 0.85: * HG2 GLU 41 + HB2 GLU 41 OK 85 100 100 85 2.5-2.7 3.0=77, 734/736=35 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 5.5-10.0 HA GLU 41 - HB3 ARG 374 far 0 93 0 - 6.8-23.0 HB2 SER 79 - HB3 ARG 74 far 0 70 0 - 7.5-11.7 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 9.9-14.8 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 9 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 41 - HB3 ARG 374 far 0 93 0 - 6.1-24.5 QG PRO 38 - HB3 GLU 341 far 0 99 0 - 6.8-25.3 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 7.1-11.6 HB3 PRO 38 - HB3 GLU 341 far 0 63 0 - 7.5-30.0 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 7.8-9.0 HG LEU 68 - HB3 GLU 341 far 0 96 0 - 8.1-26.5 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 8.2-9.0 HB3 PRO 38 - HB3 ARG 74 far 0 54 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 41 - HB3 ARG 374 far 0 93 0 - 8.0-25.1 HB2 LEU 87 - HB3 ARG 74 far 0 87 0 - 8.6-11.3 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 9.5-14.1 HB VAL 88 - HB3 ARG 74 far 0 91 0 - 9.9-15.2 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 - 3.6-3.9 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 5 100 5 - 2.8-3.9 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.6-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 6.1-9.6 HA GLU 114 - QB ALA 402 far 0 35 0 - 6.4-21.2 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.8-9.7 HA LEU 96 - QB ALA 402 far 0 64 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 2 out of 15 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 + HA ALA 42 OK 26 94 38 75 2.5-4.8 2.1/1948=52, 3.0/1583=31, 1949/680=12, ~1951=7 HG LEU 45 - HA ALA 43 far 0 99 0 - 3.9-7.8 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.9-5.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.0-9.6 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.5-10.0 QG ARG 74 - HA ALA 43 far 0 76 0 - 6.8-10.5 QG ARG 66 - HA ALA 343 far 0 87 0 - 7.3-20.9 QG ARG 48 - HA ALA 343 far 0 98 0 - 7.7-22.5 QG ARG 66 - HA ALA 342 far 0 79 0 - 8.0-24.1 HG2 LYS 80 - HA ALA 343 far 0 95 0 - 8.4-26.5 QG ARG 74 - HA ALA 342 far 0 68 0 - 8.7-24.3 QG ARG 66 - HA ALA 43 far 0 87 0 - 9.3-12.5 QG ARG 74 - HA ALA 42 far 0 68 0 - 9.3-13.8 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 5 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 8 83 10 - 2.3-5.1 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 4.1-6.1 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.9-5.0 HA LEU 68 - QB ALA 343 far 0 83 0 - 8.4-15.7 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 97 100 100 98 2.2-3.0 3.0=90, 884/883=38, 145/3.0=21, ~779=17...(10) HG LEU 62 - HB2 LEU 362 far 15 100 15 - 2.5-8.5 HB3 LEU 93 - HB2 LEU 362 far 2 80 3 - 3.4-17.8 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 4.6-7.7 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 5.2-12.8 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 95 - HB2 LEU 362 far 5 100 5 - 1.9-11.6 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 4.1-8.9 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.4-6.7 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.6-7.7 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.1-6.6 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 5.7-12.2 QG ARG 66 - HB2 LEU 345 far 0 73 0 - 6.1-23.4 QG ARG 74 - HB2 LEU 345 far 0 60 0 - 8.2-24.2 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 8.6-19.7 QB ALA 43 - HB2 LEU 345 far 0 99 0 - 9.0-21.3 QG ARG 74 - HB2 LEU 45 far 0 60 0 - 9.9-13.9 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 0 65 0 - 3.7-6.1 HG2 ARG 70 - HB3 LEU 345 far 0 97 0 - 9.3-27.5 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 7 100 8 - 3.4-6.5 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.0-7.6 QG ARG 66 - HB3 LEU 345 far 0 73 0 - 6.2-23.9 QB ALA 43 - HB3 LEU 345 far 0 99 0 - 8.9-22.2 QG ARG 74 - HB3 LEU 345 far 0 60 0 - 9.1-25.2 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 14 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 4.0-11.1 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 4.2-18.2 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 4.7-8.6 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 5.9-15.6 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 6.2-12.2 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 6.3-11.8 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 6.5-10.6 HG LEU 118 - HA GLN 59 far 0 53 0 - 6.5-11.1 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 7.2-12.8 HB3 GLN 101 - HA GLN 359 far 0 33 0 - 8.5-19.8 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 8.6-12.1 HG LEU 118 - HA GLN 359 far 0 53 0 - 9.7-13.2 HG LEU 122 - HA GLN 59 far 0 53 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.3 3.3=100 QG ARG 48 - HA ARG 46 far 5 60 8 - 4.0-6.7 QG ARG 48 - HA ARG 346 far 0 60 0 - 8.8-24.1 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 8 assignments used, quality = 0.99: * QD ARG 46 + HA ARG 46 OK 99 100 100 99 3.2-4.0 4.4=90, 661/2.9=69, ~664=47, ~1961=40...(6) HB2 PHE 50 - HA GLN 359 far 4 57 8 - 3.9-18.6 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 5.2-8.4 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.7-6.4 HD3 PRO 97 - HA GLN 359 far 0 44 0 - 6.7-15.1 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 8.0-11.7 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 9.3-12.5 HD2 ARG 70 - HA ARG 346 far 0 68 0 - 9.4-26.2 Violated in 0 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 11 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HA ILE 100 - HB3 ARG 103 poor 16 29 80 68 1.9-4.3 3455/1.8=27, 3548/2.9=26, 3549/2.9=13, 3461/3.3=11...(9) QA GLY 127 - HB3 ARG 103 far 0 54 0 - 4.2-14.8 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 4.7-6.9 QA GLY 121 - HB3 ARG 403 far 0 61 0 - 5.4-20.2 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.4-9.4 HA GLN 71 - QB ARG 46 far 0 100 0 - 6.8-9.6 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.5-8.4 HA GLN 91 - QB ARG 46 far 0 97 0 - 8.1-14.4 QA GLY 127 - HB3 ARG 403 far 0 54 0 - 9.0-24.0 HA ILE 100 - HB3 ARG 403 far 0 29 0 - 9.6-20.4 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 - 4.9-7.2 QG ARG 48 - QB ARG 346 far 0 60 0 - 6.6-20.7 HG2 LYS 80 - QB ARG 346 far 0 71 0 - 9.6-25.1 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 9 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.2=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.1-3.3 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.1-5.1 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.0-8.1 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 7.2-12.7 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.3-9.9 HD2 ARG 70 - QB ARG 346 far 0 68 0 - 8.1-21.5 HD3 PRO 97 - HB3 ARG 403 far 0 47 0 - 9.1-17.2 HA LEU 73 - QB ARG 46 far 0 85 0 - 10.0-12.0 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 71 93 85 89 2.3-6.2 2013/2486=67, 2014/2379=51, 2026/6.8=32 QD ARG 46 - HA PHE 47 far 13 85 15 - 4.4-6.4 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 2.4-3.0 3.0=100 HD3 ARG 66 - HA PHE 347 far 10 100 10 - 3.5-22.3 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 7.5-11.6 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 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): 2 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 OK 23 100 38 61 2.4-20.2 ~307=37, 298/2.5=15, 308/4.4=13, ~2415=8 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 8.1-11.5 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 8.3-11.7 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 2.4-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 7.5-11.6 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 9.1-16.3 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 9.5-12.2 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 0 85 0 - 4.9-6.4 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 5.0-8.8 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 5.8-10.3 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 7.4-14.5 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 66 - HA CYS 349 far 0 99 0 - 7.3-24.9 HB2 PHE 92 - HA CYS 49 far 0 81 0 - 9.2-14.9 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.4-6.6 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-3.0 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 - 5.9-8.6 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 2.5-3.0 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 7 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 11 74 15 - 2.5-6.4 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 5.3-8.9 QD ARG 103 - HA GLU 399 far 0 74 0 - 5.9-19.1 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.8-8.4 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.7-10.7 HB2 PHE 50 - HA PHE 350 far 0 100 0 - 10.0-19.2 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 1 assignment used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 64 - HB2 PHE 350 poor 16 81 20 - 3.7-18.9 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 5.5-7.1 HA PHE 50 - HB2 PHE 350 far 0 100 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 50 - HB2 PHE 350 far 0 100 0 - 9.0-16.6 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 9.1-12.5 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 64 - HB3 PHE 350 far 14 81 18 - 4.1-18.8 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.8-7.8 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 4 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 9 93 10 - 3.4-7.0 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 7.8-10.4 HB2 PHE 50 - HB3 PHE 350 far 0 100 0 - 9.0-16.6 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 10 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 0 100 0 - 5.7-12.2 HB2 ASP 120 - HA TYR 52 far 0 83 0 - 6.9-13.6 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 7.2-17.2 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.2-9.1 QB TYR 52 - HA GLU 414 far 0 69 0 - 7.7-16.5 QB TYR 52 - HA GLN 64 far 0 71 0 - 8.2-11.9 HB2 ASP 120 - HA GLU 414 far 0 50 0 - 8.4-16.2 QB TYR 52 - HA GLN 364 far 0 71 0 - 8.7-15.7 HB3 TRP 72 - HA GLN 364 far 0 50 0 - 9.1-19.8 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 HD2 PRO 58 - QB TYR 352 far 10 97 10 - 2.7-10.2 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 4.9-6.0 HA TYR 52 - QB TYR 352 far 0 100 0 - 5.7-12.2 HA ALA 63 - QB TYR 352 far 0 100 0 - 7.1-15.7 HA GLU 114 - QB TYR 352 far 0 93 0 - 7.7-16.5 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.1-12.0 HA GLN 64 - QB TYR 52 far 0 85 0 - 8.2-11.9 HA GLN 64 - QB TYR 352 far 0 85 0 - 8.7-15.7 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 2.4-2.6 3.0=100 HB VAL 104 - HA ALA 417 far 7 96 8 - 3.5-17.7 HG LEU 93 - HA ALA 417 far 2 72 3 - 3.4-20.0 HB3 GLN 101 - HA ALA 417 lone 0 72 30 2 1.5-22.0 ~3509=2 HB3 PRO 98 - HA ALA 417 far 0 89 0 - 5.4-24.8 HB VAL 104 - HA ALA 117 far 0 96 0 - 5.9-9.4 QB ARG 123 - HA GLU 353 far 0 100 0 - 6.0-16.9 HB2 PRO 109 - HA ALA 417 far 0 85 0 - 6.0-17.7 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 6.2-20.3 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 6.7-14.1 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.0-8.6 HG LEU 93 - HA ALA 117 far 0 72 0 - 7.0-13.5 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.2-9.5 QB ARG 123 - HA ALA 417 far 0 99 0 - 7.5-14.5 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 7.5-14.5 HB2 GLU 53 - HA ALA 417 far 0 99 0 - 7.5-20.6 QB ARG 123 - HA GLU 53 far 0 100 0 - 7.6-12.1 HB3 PRO 98 - HA GLU 353 far 0 92 0 - 8.5-23.0 HB2 GLU 53 - HA GLU 353 far 0 100 0 - 8.6-20.1 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 11 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 3.2-3.3 3.3=100 HB2 GLU 60 - HA ALA 417 far 2 67 3 - 3.4-14.4 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.0-6.5 QG GLU 53 - HA ALA 417 far 0 98 0 - 5.5-17.1 HB2 GLU 60 - HA GLU 353 far 0 71 0 - 6.3-16.4 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 6.3-12.9 QG GLU 53 - HA GLU 353 far 0 100 0 - 6.4-17.4 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 6.7-9.1 HB2 LEU 118 - HA ALA 417 far 0 54 0 - 7.4-15.7 QG GLU 53 - HA ALA 117 far 0 98 0 - 8.4-15.2 QG GLU 90 - HA ALA 417 far 0 94 0 - 9.5-22.3 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.42 A increased from 3.22 A): 2 out of 10 assignments used, quality = 1.00: * HA GLU 53 + QG GLU 53 OK 100 100 100 100 3.2-3.3 3.3=100 HA THR 56 + QG GLU 53 OK 33 83 40 99 3.7-4.5 3.2/2078=42, 3.0/2091=42, 4.5/1710=32, 3.0/2103=29...(20) HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.0-6.5 HA THR 56 - QG GLU 353 far 0 83 0 - 5.0-17.1 HA GLU 60 - QG GLU 53 far 0 97 0 - 5.4-8.6 HA ALA 117 - QG GLU 353 far 0 99 0 - 5.5-17.1 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 6.0-13.3 HA GLU 60 - QG GLU 353 far 0 97 0 - 6.1-16.1 HA GLU 53 - QG GLU 353 far 0 100 0 - 6.4-17.4 HA ALA 117 - QG GLU 53 far 0 99 0 - 8.4-15.2 Violated in 0 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.4 2.5=100 QB ARG 123 - QG GLU 53 far 0 100 0 - 6.9-11.8 QB ARG 123 - QG GLU 353 far 0 100 0 - 7.6-15.8 HB2 GLU 53 - QG GLU 353 far 0 100 0 - 8.1-19.1 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 8.8-13.3 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 8.9-13.9 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 9.2-15.0 HB3 PRO 98 - QG GLU 353 far 0 92 0 - 9.3-21.1 Violated in 0 structures by 0.00 A. Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A): 1 out of 11 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 PRO 97 - HA GLU 354 far 2 89 3 - 3.6-15.5 HB3 PRO 97 - HA GLU 54 far 2 89 3 - 3.7-7.2 HB3 PRO 98 - HA GLU 354 far 0 60 0 - 5.1-21.6 QB GLU 99 - HA GLU 54 far 0 63 0 - 6.4-8.7 QB GLU 99 - HA GLU 354 far 0 63 0 - 6.6-16.4 QB GLU 54 - HA GLU 354 far 0 100 0 - 6.6-12.6 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.2-9.6 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 8.4-16.0 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 9.6-12.8 HG LEU 93 - HA GLU 354 far 0 81 0 - 9.7-21.5 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 2.2-3.2 2188=87, 1344/3.0=38, 2190/2183=29, 809/3.6=26...(12) HG2 PRO 97 - HA GLU 54 far 4 83 5 - 3.1-6.0 QG GLU 54 - HA GLU 354 far 0 100 0 - 4.9-13.6 HB VAL 119 - HA GLU 54 far 0 99 0 - 5.2-10.6 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 6.2-15.5 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.8-8.1 HB VAL 119 - HA GLU 354 far 0 99 0 - 7.3-16.4 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 7.5-12.9 Violated in 1 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 2.1-2.4 2.5=100 HD3 PRO 98 - QB GLU 354 poor 20 100 20 - 2.2-16.7 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 4.3-6.9 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 5.0-9.5 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 5.8-13.1 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.5-7.8 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 6.6-12.7 HA GLU 54 - QB GLU 354 far 0 100 0 - 6.6-12.6 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 7.1-16.5 QA GLY 128 - QB GLU 54 far 0 99 0 - 8.3-18.6 QA GLY 128 - QB GLU 354 far 0 99 0 - 9.8-25.0 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 2 83 3 - 3.2-6.6 QG GLU 54 - QB GLU 354 far 0 100 0 - 4.7-13.0 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 6.2-14.4 HB VAL 119 - QB GLU 54 far 0 99 0 - 6.3-11.3 HB VAL 119 - QB GLU 354 far 0 99 0 - 7.7-15.9 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 8.2-9.3 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 55 - HA ALA 355 far 0 100 0 - 6.9-17.2 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.5-3.7 HA THR 56 - QB ALA 55 far 0 68 0 - 3.9-4.1 HA ALA 55 - QB ALA 355 far 0 100 0 - 6.9-17.2 HA THR 56 - QB ALA 355 far 0 68 0 - 7.3-17.3 HB THR 56 - QB ALA 355 far 0 97 0 - 9.2-18.2 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.70 A increased from 2.40 A): 1 out of 8 assignments used, quality = 0.99: * HB THR 56 + HA THR 56 OK 99 100 100 99 2.5-2.8 112=95, 2.1/704=45, 2119/3.0=28, 2118/3.6=21...(13) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.6 HA ALA 61 - HA THR 56 far 0 68 0 - 7.5-9.6 HB THR 56 - HA THR 356 far 0 100 0 - 8.6-18.9 HA ALA 61 - HA THR 356 far 0 68 0 - 9.0-16.3 HA LEU 122 - HA THR 356 far 0 83 0 - 9.5-23.5 HA ALA 55 - HA THR 356 far 0 97 0 - 9.6-18.9 HB2 SER 111 - HA THR 356 far 0 85 0 - 9.7-23.1 Violated in 1 structures by 0.00 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.0-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 0 100 0 - 6.2-14.2 HG3 GLN 91 - HA THR 356 far 0 100 0 - 9.1-20.9 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 7 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.5-2.8 110=100, 704/2.1=47, 3.0/2119=29, 3.6/2118=22...(13) HA GLU 53 - HB THR 56 far 0 83 0 - 4.9-6.2 HA ALA 117 - HB THR 356 far 0 96 0 - 4.9-17.6 HA ALA 55 - HB THR 56 far 0 68 0 - 5.3-5.6 HA GLU 53 - HB THR 356 far 0 83 0 - 5.8-18.7 HA THR 56 - HB THR 356 far 0 100 0 - 8.6-18.9 HA ALA 117 - HB THR 56 far 0 96 0 - 9.5-16.3 Violated in 1 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 0 100 0 - 8.2-15.1 HG3 GLN 91 - HB THR 356 far 0 100 0 - 8.6-19.7 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 2.3-2.7 2.3=100 HG2 GLU 60 - HA PRO 58 far 2 95 3 - 4.8-7.9 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 5.3-14.5 HB2 PRO 58 - HA PRO 358 far 0 100 0 - 5.4-8.0 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 6.4-9.2 HG2 GLU 60 - HA PRO 358 far 0 95 0 - 7.9-12.7 HB2 PRO 98 - HA PRO 358 far 0 99 0 - 8.5-19.9 QG GLN 105 - HA PRO 358 far 0 99 0 - 9.0-18.1 QG GLN 105 - HA PRO 58 far 0 99 0 - 9.4-12.4 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 11 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 3 100 3 - 4.4-7.4 HG3 GLN 101 - HA PRO 358 far 0 78 0 - 5.5-15.0 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 6.0-8.8 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 6.7-9.5 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 7.1-10.0 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 7.2-15.2 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 7.5-12.4 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 7.5-10.0 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 8.9-11.7 HG3 PRO 98 - HA PRO 358 far 0 65 0 - 9.4-19.2 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 58 - HA PRO 358 poor 13 100 33 39 2.6-8.7 2166/169=15, ~2141=11, ~2153=10, 986=6...(6) HG3 GLU 113 - HA PRO 58 far 0 60 0 - 7.8-13.1 HG3 GLU 113 - HA PRO 358 far 0 60 0 - 9.4-14.4 HG2 PRO 98 - HA PRO 358 far 0 99 0 - 9.6-18.6 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 2.3-2.7 2.3=100 HA PRO 58 - HB2 PRO 358 far 0 100 0 - 5.4-8.0 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 14 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 101 - HB2 PRO 358 far 2 78 3 - 3.6-14.8 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 4.1-6.4 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 5.8-10.7 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 5.9-15.2 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 6.2-12.6 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 6.2-9.8 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 6.7-9.1 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 7.0-9.5 QB GLN 105 - HB2 PRO 358 far 0 83 0 - 8.4-17.5 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 8.7-11.2 HG3 PRO 98 - HB2 PRO 358 far 0 65 0 - 8.8-19.5 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 8.9-12.6 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 9.6-12.3 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 12 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 58 - HB2 PRO 358 far 10 100 10 - 3.1-8.7 HB VAL 119 - HB2 PRO 58 far 7 98 8 - 3.4-6.1 HB VAL 119 - HB2 PRO 358 far 0 98 0 - 5.8-9.6 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 6.5-10.1 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 6.6-13.2 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 7.5-9.2 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 7.9-12.8 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 8.5-12.3 HG3 GLU 114 - HB2 PRO 358 far 0 98 0 - 9.1-15.3 HB2 LEU 89 - HB2 PRO 58 far 0 100 0 - 9.2-13.5 HB2 LEU 89 - HB2 PRO 358 far 0 100 0 - 9.7-16.0 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 3 100 3 - 4.4-7.4 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 0 100 0 - 4.1-6.4 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 4.1-13.5 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 5.1-10.0 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 6.7-9.3 QG GLN 105 - HB3 PRO 358 far 0 99 0 - 6.7-17.1 HG2 GLU 60 - HB3 PRO 358 far 0 95 0 - 7.5-11.9 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 8.7-12.7 HB2 PRO 98 - HB3 PRO 358 far 0 99 0 - 9.2-18.6 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 9.7-12.4 HB2 PRO 98 - HB3 PRO 58 far 0 99 0 - 10.0-15.4 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 2.7-3.0 2.3=100 HG2 PRO 58 - HB3 PRO 358 far 10 100 10 - 1.9-7.6 HB VAL 119 - HB3 PRO 58 far 0 98 0 - 3.8-6.8 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 4.4-9.4 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 4.9-9.3 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 6.1-10.2 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 7.5-11.9 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 8.2-11.6 HB2 LEU 89 - HB3 PRO 358 far 0 100 0 - 8.6-15.8 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 8.8-12.2 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 18 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 - HA GLN 359 far 5 100 5 - 3.1-7.5 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 4.8-7.8 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 5.1-10.7 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.4-5.7 QB GLU 67 - HA ARG 346 far 0 52 0 - 6.2-23.0 HB2 GLU 60 - HA GLN 359 far 0 90 0 - 6.4-10.3 QB GLU 114 - HA GLN 59 far 0 100 0 - 6.7-11.5 QG GLU 90 - HA GLN 359 far 0 57 0 - 7.7-19.0 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 7.9-11.5 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 8.3-12.5 QB GLU 67 - HA ARG 46 far 0 52 0 - 8.5-12.0 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 8.7-13.5 HG3 PRO 97 - HA GLN 359 far 0 97 0 - 8.8-16.2 QB GLU 114 - HA GLN 359 far 0 100 0 - 9.1-12.8 QG GLU 90 - HA ARG 46 far 0 27 0 - 9.6-14.4 QB GLU 67 - HA GLN 59 far 0 96 0 - 9.7-11.7 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 9.8-13.2 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 3.2-4.1 3.7=100 HG2 GLN 59 - HA GLN 359 far 13 100 13 - 3.5-10.0 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.9-9.1 HG3 GLN 64 - HA GLN 359 far 0 83 0 - 7.2-13.3 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 7.7-13.3 HG3 GLN 64 - HA ARG 346 far 0 41 0 - 8.9-23.1 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 12 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLN 59 - QB GLN 359 far 5 100 5 - 3.1-7.5 HA PRO 112 - QB GLN 359 far 0 73 0 - 4.0-12.9 QA GLY 121 - QB GLN 59 far 0 81 0 - 5.7-11.6 HA ALA 115 - QB GLN 59 far 0 85 0 - 5.7-10.7 HA PRO 112 - QB GLN 59 far 0 73 0 - 5.8-10.3 HA ALA 115 - QB GLN 359 far 0 85 0 - 5.9-12.9 HA GLN 91 - QB GLN 359 far 0 93 0 - 6.1-18.5 HA LEU 89 - QB GLN 359 far 0 83 0 - 6.7-14.9 HA LEU 89 - QB GLN 59 far 0 83 0 - 7.3-11.4 HA GLN 105 - QB GLN 59 far 0 87 0 - 8.4-16.0 QA GLY 121 - QB GLN 359 far 0 81 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLN 59 - QB GLN 359 far 0 100 0 - 4.6-7.7 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 5.5-13.6 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.0-8.7 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 29 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.4-3.0 3.0=88, 2250/3.0=40, 3.0/2227=37, 2249/3.6=27...(15) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.6-4.7 QB GLN 71 - HA GLU 67 far 0 79 0 - 3.7-6.1 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 3.7-13.7 QB GLU 85 - HA GLU 367 far 0 91 0 - 5.3-15.2 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.4-8.6 QB GLN 59 - HA GLU 360 far 0 90 0 - 5.7-9.5 QB GLU 114 - HA GLU 360 far 0 96 0 - 5.8-16.8 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.0-7.6 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 6.0-12.9 QG GLU 53 - HA GLU 360 far 0 65 0 - 6.1-16.1 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.7-8.4 QB GLN 71 - HA GLU 367 far 0 79 0 - 6.8-15.4 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.6-9.8 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 7.7-11.9 QB GLU 85 - HA GLU 67 far 0 91 0 - 7.9-13.7 HG3 PRO 40 - HA GLU 367 far 0 79 0 - 8.2-24.6 QG GLU 90 - HA GLU 367 far 0 81 0 - 8.2-20.8 HG3 MET 83 - HA GLU 367 far 0 61 0 - 8.7-19.2 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 9.1-20.8 QB GLU 67 - HA GLU 367 far 0 90 0 - 9.2-13.2 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.3-18.0 QB GLU 114 - HA GLU 60 far 0 96 0 - 9.4-15.8 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.4-18.7 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 9.4-15.5 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 9.6-19.5 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 9.7-13.9 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 10.0-16.1 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 2.2-3.3 2227=100, 2245/3.0=38, 3.0/134=34, 298/3.0=27...(15) HG2 GLU 85 - HA GLU 367 far 0 78 0 - 5.6-17.7 HG2 GLU 81 - HA GLU 367 far 0 85 0 - 7.0-19.8 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 7.0-19.7 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 7.0-12.3 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.1-8.6 HB2 PRO 58 - HA GLU 360 far 0 95 0 - 7.6-13.1 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 8.6-18.3 HG2 GLU 76 - HA GLU 367 far 0 72 0 - 9.0-17.8 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 15 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.4-3.0 3.0=96, 3.0/2250=43, 2227/3.0=40, 3.6/2249=29...(15) 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 - 3.4-5.7 HA ALA 117 - HB2 GLU 360 far 2 87 3 - 3.4-14.4 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.0-7.6 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 6.0-12.9 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 6.3-16.4 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 6.3-12.9 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.7-8.4 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 6.7-9.1 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.6-9.8 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 8.8-11.7 HA GLU 67 - QB GLU 367 far 0 93 0 - 9.2-13.2 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 9.4-15.5 HA3 GLY 39 - QB GLU 367 far 0 91 0 - 9.8-25.1 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 13 assignments used, quality = 1.00: * HG2 GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.4-2.9 3.0=100 HG2 GLU 85 - QB GLU 367 far 0 86 0 - 4.4-17.2 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.7-6.1 HG2 GLU 81 - QB GLU 367 far 0 93 0 - 5.5-19.0 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.0-8.2 HB2 PRO 58 - HB2 GLU 360 far 0 95 0 - 6.8-11.4 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.8-10.6 HG2 GLU 114 - HB2 GLU 360 far 0 90 0 - 8.3-19.9 HG2 GLU 60 - HB2 GLU 360 far 0 100 0 - 8.6-13.9 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 8.7-17.9 HG2 GLU 76 - QB GLU 367 far 0 80 0 - 8.7-17.8 HG2 GLU 114 - HB3 GLN 364 far 0 45 0 - 9.7-23.4 HG2 GLU 85 - HB3 GLN 364 far 0 45 0 - 10.0-21.1 Violated in 0 structures by 0.00 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 17 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 4.7-16.4 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.7 HG LEU 96 - HA ALA 61 far 0 85 0 - 5.5-11.1 QB ALA 61 - HA ALA 361 far 0 100 0 - 5.6-9.5 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 5.8-9.8 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 6.5-23.0 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.3-9.7 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.5-8.4 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 7.8-15.5 HB2 ARG 124 - HA GLN 107 far 0 96 0 - 8.4-17.8 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 8.5-13.1 HG LEU 96 - HA ALA 361 far 0 85 0 - 8.6-13.0 HB3 PRO 109 - HA ARG 408 far 0 72 0 - 8.8-27.6 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.4-12.0 HB3 ARG 103 - HA GLN 407 far 0 69 0 - 9.5-27.4 HB3 GLU 113 - HA GLN 407 far 0 64 0 - 9.9-24.8 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 61 far 0 68 0 - 5.3-7.7 HA ALA 61 - QB ALA 361 far 0 100 0 - 5.6-9.5 HB THR 56 - QB ALA 361 far 0 68 0 - 7.3-12.9 HB2 SER 111 - QB ALA 361 far 0 99 0 - 9.2-13.5 HB2 SER 111 - QB ALA 61 far 0 99 0 - 9.5-11.1 HA ARG 123 - QB ALA 61 far 0 97 0 - 9.6-14.1 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 11 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.4-3.0 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 5 100 5 - 3.6-8.8 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.6-9.3 HG LEU 89 - HA LEU 362 far 0 81 0 - 7.0-14.5 HG LEU 89 - HA LEU 62 far 0 81 0 - 7.3-10.4 HG2 ARG 70 - HA LEU 345 far 0 79 0 - 7.9-25.5 QB LEU 84 - HA LEU 362 far 0 100 0 - 8.3-11.6 HB2 LEU 86 - HA LEU 362 far 0 96 0 - 8.7-17.1 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 9.7-14.2 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 9.9-15.3 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 99 100 100 99 2.2-3.8 2.1/779=71, 884/3.0=57, 4.3=50, 150/3.0=31...(19) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.8 2.9=100 HG LEU 62 - HA LEU 362 far 5 100 5 - 3.6-8.0 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 4.8-16.8 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 5.4-11.6 QB ALA 115 - HA LEU 62 far 0 96 0 - 6.5-8.1 QB ALA 115 - HA LEU 362 far 0 96 0 - 8.0-10.8 HB3 LEU 93 - HA LEU 45 far 0 54 0 - 9.3-20.3 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-4.0 3.9=100 QD1 LEU 62 + HA LEU 362 OK 39 100 43 93 2.5-6.5 770/2.9=27, 2269/779=26, 2279/3.7=23, 151/2.9=23...(18) 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 1.4-2.7 779=100, 2.1/145=38, 888/3.0=34, ~884=29...(30) QD2 LEU 62 - HA LEU 362 far 18 100 18 - 3.7-6.5 HB3 ARG 44 - HA LEU 45 far 2 79 3 - 3.9-5.7 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 9.2-12.0 QD1 LEU 73 - HA LEU 345 far 0 82 0 - 9.5-15.1 HB3 ARG 44 - HA LEU 362 far 0 98 0 - 9.6-18.4 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 9.6-12.1 QD1 LEU 73 - HA LEU 362 far 0 100 0 - 9.6-12.7 Violated in 2 structures by 0.03 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 3 out of 17 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.4-3.0 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 34 89 48 82 1.6-8.3 3837/3.1=32, 3836/3.1=21, ~1275=16, 769/1.8=14...(13) HA LEU 62 - HB2 LEU 362 far 8 100 8 - 3.6-8.8 HA2 GLY 94 - HB2 LEU 362 far 6 73 8 - 2.4-18.4 HA3 GLY 94 - HB2 LEU 362 far 5 99 5 - 3.4-18.8 HA LEU 93 - HB2 LEU 362 far 3 60 5 - 3.7-15.6 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 5.5-10.6 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 6.1-10.2 HA GLU 113 - HB2 LEU 362 far 0 89 0 - 6.3-10.8 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.0-9.0 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 7.5-12.1 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 7.8-12.1 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 7.9-12.8 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 8.5-12.9 HA LEU 84 - HB2 LEU 362 far 0 87 0 - 9.7-16.1 HA ARG 66 - HB2 LEU 345 far 0 84 0 - 9.7-22.8 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 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...(10) HG LEU 62 - HB2 LEU 362 far 15 100 15 - 2.5-8.5 HB3 LEU 93 - HB2 LEU 362 far 2 73 3 - 3.4-17.8 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 4.6-7.7 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 5.2-12.8 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 6.6-10.1 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 51 100 53 96 1.4-6.9 770/1.8=29, 2273=28, 2.1/780=23, 2269/3.1=23...(24) Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 62 + HB2 LEU 362 OK 47 100 48 99 2.1-6.4 8214/2198=50, 780=31, 8218/838=28, 2.1/151=24...(27) HB3 ARG 44 - HB2 LEU 45 far 12 98 13 - 4.1-6.2 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.2-12.2 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 7 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 117 - HA ALA 63 far 0 65 0 - 6.6-13.8 QB ALA 63 - HA ALA 363 far 0 100 0 - 7.2-10.8 QB ALA 117 - HA ALA 363 far 0 65 0 - 8.9-15.3 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 9.2-12.3 HB2 LEU 96 - HA ALA 363 far 0 100 0 - 9.8-20.4 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 1 out of 21 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 - QB ALA 117 poor 12 55 60 37 1.8-3.1 577/2.9=21, 2062=12, 3872/3.6=6, ~1292=4 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.5-4.0 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 3.6-11.4 HA GLU 85 - QB ALA 363 far 0 63 0 - 4.9-14.7 HA TYR 52 - QB ALA 417 far 0 64 0 - 5.3-16.6 HA TYR 52 - QB ALA 363 far 0 100 0 - 5.3-15.6 HA GLU 114 - QB ALA 363 far 0 93 0 - 5.6-15.3 HA GLU 114 - QB ALA 417 far 0 55 0 - 6.2-15.6 HA GLN 64 - QB ALA 363 far 0 85 0 - 6.3-13.1 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 6.4-9.1 HA ALA 63 - QB ALA 117 far 0 64 0 - 6.6-13.8 HA GLU 114 - QB ALA 63 far 0 93 0 - 6.6-14.7 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.0-8.5 HA ALA 63 - QB ALA 363 far 0 100 0 - 7.2-10.8 HA GLU 85 - QB ALA 63 far 0 63 0 - 8.3-12.4 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.6-10.3 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 8.8-12.7 HA ALA 63 - QB ALA 417 far 0 64 0 - 8.9-15.3 HA GLN 64 - QB ALA 417 far 0 48 0 - 9.2-17.4 HA TYR 52 - QB ALA 117 far 0 64 0 - 9.2-14.1 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 2.5-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 3 60 5 - 2.7-5.3 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 5.0-14.3 QG GLU 54 - HA TYR 52 far 0 53 0 - 5.6-7.3 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 6.0-9.5 HB VAL 119 - HA TYR 352 far 0 62 0 - 6.4-15.4 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.9-9.0 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.1-8.9 HB2 LEU 89 - HA GLN 364 far 0 89 0 - 7.5-17.2 HB VAL 119 - HA TYR 52 far 0 62 0 - 7.6-11.5 HG3 GLU 114 - HA GLN 364 far 0 95 0 - 8.0-21.7 HG3 GLU 85 - HA GLN 364 far 0 73 0 - 8.8-18.6 QG GLU 54 - HA TYR 352 far 0 53 0 - 8.9-16.5 HB2 GLN 64 - HA GLN 364 far 0 100 0 - 9.2-16.1 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 4.01 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 2.7-3.9 3.7=100 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 5.3-8.7 HA ARG 44 - HA GLN 364 far 0 99 0 - 5.4-20.4 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 5.9-15.7 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.2-9.1 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 7.5-13.2 HG2 GLN 64 - HA TYR 352 far 0 71 0 - 7.7-17.3 HG2 GLN 64 - HA GLN 364 far 0 100 0 - 9.2-15.8 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.2-12.7 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 8 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 4.3-6.8 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.6-6.5 HA ALA 63 - HB2 GLN 364 far 0 85 0 - 6.5-16.4 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.9-9.0 HA PHE 50 - HB2 GLN 364 far 0 81 0 - 7.7-19.3 HD2 PRO 112 - HB2 GLN 364 far 0 95 0 - 8.2-18.9 HA GLN 64 - HB2 GLN 364 far 0 100 0 - 9.2-16.1 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 2.2-2.9 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.0-10.5 HA ARG 44 - HB2 GLN 364 far 0 99 0 - 8.1-18.7 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 8.2-11.5 HG2 GLN 64 - HB2 GLN 364 far 0 100 0 - 8.7-15.8 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.5-8.4 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 8.1-19.6 HB2 LEU 65 - HA LEU 365 far 0 100 0 - 8.5-13.5 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 8.8-16.6 HB2 ARG 74 - HA LEU 65 far 0 71 0 - 9.0-14.7 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.4-13.3 HB3 GLU 81 - HA LEU 65 far 0 99 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 65 - HA LEU 365 far 0 100 0 - 8.3-12.2 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 8.9-10.7 HB3 LEU 93 - HA LEU 65 far 0 83 0 - 9.2-13.7 HB3 LEU 86 - HA LEU 365 far 0 97 0 - 10.0-17.3 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 6 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-4.0 3.7=100 QD2 LEU 68 - HA LEU 65 far 15 98 15 - 4.1-5.4 QD2 LEU 87 - HA LEU 65 far 2 76 3 - 4.4-6.5 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 5.1-8.4 HG LEU 65 - HA LEU 365 far 0 100 0 - 8.1-12.1 Violated in 1 structures by 0.01 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 4.21 A increased from 3.74 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.6-4.1 4.0=100 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 5.3-9.2 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 5.4-7.4 QD1 LEU 65 - HA LEU 365 far 0 100 0 - 6.8-9.0 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 7.4-9.9 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 8.2-12.6 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 8.2-9.9 QD2 LEU 45 - HA LEU 365 far 0 73 0 - 8.6-19.6 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.7-3.0 793=100, 937/3.0=49, 947/3.6=31, 2404/2386=30...(16) QD2 LEU 65 - HA LEU 365 far 0 100 0 - 6.5-9.5 HG2 ARG 44 - HA LEU 365 far 0 99 0 - 8.0-19.5 HG2 ARG 44 - HA LEU 65 far 0 99 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 5.3-7.8 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 7.9-12.6 HA LEU 65 - HB2 LEU 365 far 0 100 0 - 8.5-13.5 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.6-16.4 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.9-9.2 HB3 LEU 65 - HB2 LEU 365 far 0 100 0 - 7.0-12.1 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 7.5-11.8 HB3 LEU 93 - HB2 LEU 365 far 0 83 0 - 7.7-17.2 HB3 LEU 86 - HB2 LEU 365 far 0 97 0 - 8.2-17.2 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.8-13.9 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 87 - HB2 LEU 65 far 11 76 15 - 4.1-6.9 QD2 LEU 87 - HB2 LEU 365 far 6 76 8 - 4.6-9.0 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 5.6-7.6 HG LEU 65 - HB2 LEU 365 far 0 100 0 - 6.7-11.5 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 9.5-15.5 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 10 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.0-2.9 3.1=100 QD1 LEU 87 - HB2 LEU 65 far 2 93 3 - 4.3-7.9 QD1 LEU 65 - HB2 LEU 365 far 0 100 0 - 5.0-8.4 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 5.2-8.9 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.9-8.2 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 7.2-10.2 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.2-12.3 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 9.2-12.2 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.1-3.0 3.1=100 QD2 LEU 65 - HB2 LEU 365 far 0 100 0 - 4.8-9.2 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 7.5-12.9 HG2 ARG 44 - HB2 LEU 365 far 0 99 0 - 9.1-20.2 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 2.3-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 5.2-7.8 HA LEU 65 - HB3 LEU 365 far 0 100 0 - 8.3-12.2 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 65 - HB3 LEU 365 far 0 100 0 - 7.0-12.1 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 7.2-14.0 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 7.7-10.9 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.0-11.1 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 8.1-18.1 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 8.6-16.7 HB2 ARG 74 - HB3 LEU 65 far 0 71 0 - 8.8-14.8 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 9.2-17.6 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-2.8 3.0=100 QD2 LEU 87 - HB3 LEU 365 far 13 76 18 - 4.1-7.7 QD2 LEU 87 - HB3 LEU 65 poor 11 76 33 44 3.5-5.9 6.6/2364=23, 8226/6.1=13, 5.0/1120=11, 3090/315=7 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.0-7.5 HG LEU 65 - HB3 LEU 365 far 0 100 0 - 6.1-10.6 QD2 LEU 68 - HB3 LEU 365 far 0 98 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-2.6 3.1=100 QD1 LEU 87 - HB3 LEU 65 far 9 93 10 - 4.0-6.7 QD1 LEU 87 - HB3 LEU 365 far 2 93 3 - 4.4-8.0 QD1 LEU 65 - HB3 LEU 365 far 0 100 0 - 5.3-8.0 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 6.1-8.5 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.7-8.9 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 8.3-12.0 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 8.5-11.5 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 2.2-3.2 3.1=100 QD2 LEU 65 - HB3 LEU 365 far 0 100 0 - 5.2-9.1 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 7.7-12.5 HG2 ARG 44 - HB3 LEU 365 far 0 99 0 - 9.2-19.0 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 2 76 3 - 3.3-14.7 QB ARG 66 - HA ARG 366 far 0 100 0 - 3.9-9.4 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 5.1-9.3 HB3 PRO 109 - HA GLU 413 far 0 34 0 - 5.3-17.1 HG LEU 96 - HA GLU 413 far 0 50 0 - 5.4-15.7 QB ARG 66 - HA GLU 113 far 0 58 0 - 5.9-11.2 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 6.1-11.2 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.8-7.7 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 7.2-16.8 HG LEU 96 - HA GLU 113 far 0 50 0 - 7.3-11.9 HB2 LYS 80 - HA ARG 366 far 0 96 0 - 7.9-15.8 QB ARG 66 - HA GLU 413 far 0 58 0 - 8.2-12.4 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 9.1-12.9 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 16 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.7-3.3 3.4=100 QG ARG 66 - HA ARG 366 far 3 100 3 - 4.1-10.8 QG ARG 74 - HA ARG 66 far 0 100 0 - 6.0-10.0 QB ALA 95 - HA GLU 413 far 0 40 0 - 6.3-13.1 QG ARG 66 - HA GLU 113 far 0 58 0 - 6.3-11.5 QG ARG 66 - HA GLU 413 far 0 58 0 - 6.5-14.0 QG ARG 48 - HA ARG 366 far 0 65 0 - 6.5-18.3 QB ALA 43 - HA ARG 66 far 0 87 0 - 6.9-9.2 QB ALA 95 - HA GLU 113 far 0 40 0 - 7.5-10.7 QB ALA 43 - HA ARG 366 far 0 87 0 - 7.6-15.6 QB ALA 95 - HA ARG 66 far 0 81 0 - 8.2-11.9 HG12 ILE 100 - HA GLU 413 far 0 49 0 - 8.3-17.5 QB ALA 95 - HA ARG 366 far 0 81 0 - 8.7-13.5 QG ARG 48 - HA ARG 66 far 0 65 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 5.05 A increased from 4.75 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.8-5.0 5.3=84, 1.8/1289=74, 2441/3.0=69, 3150/8234=65...(13) HA CYS 69 + HA ARG 66 OK 30 65 48 97 4.8-6.4 3.0/2546=70, 3.0/2541=69, 2.9/8158=44, 967/6.5=32...(7) HD2 ARG 66 - HA ARG 366 far 18 100 18 - 2.8-12.7 HB2 PHE 92 - HA GLU 413 far 5 50 10 - 1.1-14.6 HD2 ARG 66 - HA GLU 113 far 4 58 8 - 5.4-13.6 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.1-8.5 HA CYS 69 - HA ARG 366 far 0 65 0 - 6.3-13.9 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.4-10.2 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 8.3-14.2 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 8.5-14.6 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 8.6-14.2 HB2 CYS 49 - HA ARG 66 far 0 99 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 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 8 85 10 - 3.0-5.9 HA ARG 66 - QB ARG 366 far 5 100 5 - 3.9-9.4 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 4.6-9.8 HA LEU 62 - QB ARG 366 far 0 85 0 - 5.0-9.2 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.4-11.2 HA GLU 113 - QB ARG 66 far 0 100 0 - 5.9-11.2 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 6.5-11.9 HA LYS 80 - QB ARG 366 far 0 97 0 - 7.3-12.6 HA GLU 113 - QB ARG 366 far 0 100 0 - 8.2-12.4 HA3 GLY 94 - QB ARG 366 far 0 96 0 - 9.6-19.0 HA2 GLY 110 - QB ARG 66 far 0 85 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 13 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 48 - QB ARG 366 far 0 65 0 - 4.7-17.6 QG ARG 66 - QB ARG 366 far 0 100 0 - 4.8-8.6 QG ARG 74 - QB ARG 66 far 0 100 0 - 5.2-10.1 QB ALA 43 - QB ARG 366 far 0 87 0 - 5.4-15.5 QB ALA 95 - QB ARG 366 far 0 81 0 - 6.5-12.4 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.0-10.6 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.7-9.7 QG ARG 74 - QB ARG 366 far 0 100 0 - 8.6-13.7 HG LEU 45 - QB ARG 366 far 0 73 0 - 9.0-22.0 QG ARG 48 - QB ARG 66 far 0 65 0 - 9.4-11.8 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 11 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.6 3.2=100 HA CYS 69 - QB ARG 366 far 5 65 8 - 3.9-14.0 HD2 ARG 66 - QB ARG 366 far 3 100 3 - 4.1-10.5 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 5.7-13.0 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.1-9.3 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.2-7.6 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 6.4-13.8 HB2 CYS 49 - QB ARG 366 far 0 99 0 - 8.3-21.5 HE2 LYS 80 - QB ARG 366 far 0 99 0 - 9.8-14.9 HB2 CYS 49 - QB ARG 66 far 0 99 0 - 9.9-14.5 HD2 ARG 78 - QB ARG 66 far 0 68 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.94 A increased from 3.32 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 3.0-3.7 1363=96, 1.8/1364=73, 2472/3.0=57, 2477/3.6=40...(11) HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 3.0-4.1 3.7=100 HG2 GLU 85 - HA GLU 367 far 0 90 0 - 5.6-17.7 HG3 GLU 60 - HA GLU 360 far 0 70 0 - 6.3-12.5 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 7.0-19.7 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.1-8.6 HB2 PRO 58 - HA GLU 360 far 0 72 0 - 7.6-13.1 HG2 GLU 76 - HA GLU 367 far 0 95 0 - 9.0-17.8 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 9.3-12.7 HG2 GLN 101 - HA GLU 360 far 0 91 0 - 9.6-20.1 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 4.05 A increased from 3.60 A): 1 out of 24 assignments used, quality = 1.00: * HG3 GLU 67 + HA GLU 67 OK 100 100 100 100 2.8-4.1 1364=100, 1.8/1363=77, 2468/3.0=50, ~2472=40...(11) HG3 GLU 113 - HA GLU 60 far 5 47 10 - 3.9-14.8 HG3 GLU 113 - HA GLU 360 far 2 47 5 - 3.9-14.0 HB2 GLN 64 - HA GLU 60 far 0 49 0 - 4.7-7.6 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 5.7-18.5 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 6.9-8.8 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 7.0-16.7 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.1-8.4 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 7.5-16.3 HG2 PRO 40 - HA GLU 367 far 0 95 0 - 7.7-25.1 HB2 GLN 64 - HA GLU 360 far 0 49 0 - 7.8-15.0 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 8.0-12.2 HB2 LEU 89 - HA GLU 360 far 0 84 0 - 8.1-18.0 QG GLU 54 - HA GLU 360 far 0 86 0 - 8.4-17.9 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 8.6-18.0 HG3 GLU 76 - HA GLU 367 far 0 57 0 - 8.7-16.5 HB VAL 119 - HA GLU 60 far 0 78 0 - 8.7-13.6 HG2 PRO 97 - HA GLU 360 far 0 47 0 - 8.8-19.5 HG3 GLU 114 - HA GLU 60 far 0 78 0 - 8.9-17.8 HB2 LEU 89 - HA GLU 367 far 0 96 0 - 8.9-17.2 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 9.2-14.1 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 9.6-12.5 HB VAL 119 - HA GLU 360 far 0 78 0 - 9.7-16.1 HB2 LEU 89 - HA GLU 67 far 0 96 0 - 9.7-14.6 Violated in 4 structures by 0.02 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 21 78 45 60 3.0-5.3 2.5/2488=40, 3.1/2516=33 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.6-8.1 QG GLU 90 - HA LEU 368 far 0 76 0 - 9.7-20.2 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.7-3.5 3.7=100 QG PRO 38 - HA LEU 68 far 0 99 0 - 5.6-9.9 HB2 GLU 81 - HA LEU 368 far 0 68 0 - 6.3-22.2 HB2 GLU 41 - HA LEU 368 far 0 96 0 - 7.2-25.3 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 4.11 A increased from 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.6-2.7 809=100, 970/2.9=43, 2535/3.6=36, ~971=23...(10) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.0-9.0 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 4 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 poor 16 83 28 71 3.0-8.4 1582/3.1=45, ~1633=40, ~1528=12 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 7.8-12.3 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 6.9-12.2 HB2 GLU 81 - HB2 LEU 368 far 0 68 0 - 8.5-21.9 HG LEU 68 - HB2 LEU 368 far 0 100 0 - 9.3-18.4 HB2 GLU 41 - HB2 LEU 368 far 0 96 0 - 9.9-24.0 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.0 3.1=100 QD1 LEU 68 - HB2 LEU 368 far 0 100 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.4-7.9 HG LEU 65 - HB2 LEU 368 far 0 98 0 - 8.9-15.2 QD2 LEU 68 - HB2 LEU 368 far 0 100 0 - 9.4-16.3 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 - 3.8-6.8 HD3 ARG 44 - HA CYS 369 far 0 99 0 - 6.4-17.5 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.3-10.7 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.4-10.8 HB2 CYS 69 - HA CYS 369 far 0 100 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 3 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 - 7.6-12.3 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 369 poor 16 65 25 - 2.6-15.9 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 5.5-9.5 HA CYS 69 - HB2 CYS 369 far 0 100 0 - 8.7-11.1 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HB2 CYS 369 far 0 100 0 - 7.2-10.9 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 8.4-10.9 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 8.9-15.4 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 9.7-12.1 HG3 GLN 64 - HB2 CYS 369 far 0 68 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 369 poor 18 65 28 - 2.2-16.3 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 6.5-9.1 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 7.6-11.3 HA CYS 69 - HB3 CYS 369 far 0 100 0 - 7.6-12.3 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 - 4.9-9.4 HD3 ARG 44 - HB3 CYS 369 far 0 99 0 - 6.1-16.3 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 7.0-10.6 HB2 CYS 69 - HB3 CYS 369 far 0 100 0 - 7.2-10.9 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.4-10.8 HG2 MET 83 - HB3 CYS 369 far 0 99 0 - 8.8-14.8 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-2.5 2.5=100 QG PRO 75 - HA ARG 370 far 5 99 5 - 2.2-13.8 QB ARG 70 - HA ARG 370 far 0 100 0 - 4.5-11.8 QG PRO 75 - HA ARG 70 far 0 99 0 - 4.7-6.0 QB GLU 76 - HA ARG 70 far 0 96 0 - 5.9-8.6 QB GLU 76 - HA ARG 370 far 0 96 0 - 6.2-11.0 QB GLN 82 - HA ARG 70 far 0 83 0 - 7.4-11.2 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 3.2-3.8 3.9=100 ?HB3 LEU 73 + HA ARG 70 OK 27 59 70 65 3.2-5.2 997/314=65 HG3 ARG 70 - HA ARG 370 far 3 100 3 - 3.2-14.8 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 6.1-19.9 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.0-8.5 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 7.5-10.5 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 7.7-9.3 HB3 ARG 78 - HA ARG 370 far 0 100 0 - 9.2-15.4 QB ALA 63 - HA ARG 370 far 0 81 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.65 A increased from 3.72 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.1-4.6 3.0/1193=80, 2578=76, 3.0/213=61, 274/3.6=49...(15) HA LEU 73 + HA ARG 70 OK 42 99 43 99 4.8-5.7 3.6/314=70, 3.0/319=67, 2.9/1904=44, ~991=36...(12) HD2 ARG 70 - HA ARG 370 far 5 100 5 - 2.6-14.1 HA LEU 73 - HA ARG 370 far 0 99 0 - 5.6-15.2 QD ARG 46 - HA ARG 70 far 0 68 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 70 - QB ARG 370 far 0 100 0 - 4.5-11.8 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 16 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.2 2.5=100 ?HB3 LEU 73 - QB ARG 370 far 10 59 18 - 3.0-14.8 HB2 ARG 44 - QB ARG 370 far 7 68 10 - 3.4-19.5 HG3 ARG 70 - QB ARG 370 far 3 100 3 - 3.7-12.0 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.6-7.6 QB ALA 117 - HB2 GLU 353 far 0 85 0 - 6.7-18.9 HB3 LEU 68 - QB ARG 370 far 0 95 0 - 7.0-16.6 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 7.6-10.7 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.7-9.6 HB3 ARG 78 - QB ARG 370 far 0 100 0 - 7.8-15.9 QB ALA 63 - QB ARG 370 far 0 81 0 - 8.0-13.7 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.5-10.1 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.8-11.8 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 9.4-12.5 QB ALA 63 - HB2 GLU 353 far 0 64 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 poor 9 45 20 - 2.6-4.4 QG GLU 90 - HA GLN 382 far 0 59 0 - 4.9-19.1 HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.3-7.3 QB GLU 67 - HA GLN 382 far 0 44 0 - 5.7-18.2 QB GLU 85 - HA GLN 382 far 0 45 0 - 5.9-19.1 QB GLU 67 - HA GLN 71 far 0 85 0 - 5.9-7.9 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.0-9.4 QG GLU 90 - HA GLN 82 far 0 59 0 - 7.8-11.0 HG3 MET 83 - HA GLN 382 far 0 56 0 - 8.0-18.6 QB GLU 67 - HA GLN 371 far 0 85 0 - 8.7-16.4 HG3 MET 83 - HA GLN 71 far 0 98 0 - 8.9-11.1 QB GLN 71 - HA GLN 382 far 0 59 0 - 9.0-19.0 QB GLN 71 - HA GLN 371 far 0 100 0 - 9.0-13.5 HG3 MET 83 - HA GLN 371 far 0 98 0 - 9.8-17.4 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 3.2-3.9 3.9=100 HA ARG 44 - HA GLN 71 far 0 65 0 - 6.9-9.2 HA ARG 44 - HA GLN 371 far 0 65 0 - 6.9-20.5 HG2 GLN 71 - HA GLN 382 far 0 59 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 18 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 - 5.2-7.9 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 6.7-11.6 HD2 PRO 75 - QB GLN 371 far 0 81 0 - 6.7-16.4 HA ARG 46 - QB GLN 71 far 0 100 0 - 6.8-10.3 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 7.0-20.2 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 7.2-11.0 HB3 SER 79 - QB GLN 371 far 0 87 0 - 7.3-19.3 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 7.6-16.3 HA ARG 46 - HB3 GLN 364 far 0 90 0 - 7.6-23.1 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 8.8-14.4 HB3 SER 111 - HB3 GLN 364 far 0 79 0 - 8.8-22.4 HA GLN 82 - QB GLN 371 far 0 68 0 - 9.0-19.0 HA GLN 71 - QB GLN 371 far 0 100 0 - 9.0-13.5 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 9.4-10.8 HA ARG 46 - QB GLN 371 far 0 100 0 - 9.7-22.0 HA PRO 112 - HB3 GLN 364 far 0 91 0 - 9.8-17.8 HA GLN 59 - HB3 GLN 364 far 0 63 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.7-2.9 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 4.2-7.8 HA ARG 44 - QB GLN 371 far 0 65 0 - 5.9-18.4 HA ARG 44 - HB3 GLN 364 far 0 54 0 - 7.3-20.1 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 7.8-9.9 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.2-12.7 HG2 GLN 71 - QB GLN 371 far 0 100 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 TRP 72 - HA TRP 372 far 0 100 0 - 9.3-17.2 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 7 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.9 3.0=100 QB PRO 40 + HA TRP 72 OK 41 65 100 63 1.6-3.5 220/50=36, 230/3.0=16, ~10=11, 251/6.4=10...(6) HA ARG 44 - HA TRP 72 far 0 57 0 - 4.9-7.2 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.0-7.9 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 6.1-12.2 QB PRO 40 - HA TRP 372 far 0 65 0 - 7.9-15.4 HB3 TRP 72 - HA TRP 372 far 0 100 0 - 10.0-16.3 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.2-2.9 3.0=100 HA TRP 72 - HB2 TRP 372 far 0 100 0 - 9.3-17.2 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 7 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 QB PRO 40 + HB2 TRP 72 OK 39 65 98 62 2.1-4.3 220/3.9=38, 227/3.0=15, ~10=12, 251/5.3=12 HA ARG 44 - HB2 TRP 72 poor 18 57 48 67 3.1-5.3 4.8/2635=29, ~2643=24, ~703=18, 1842/3.9=11...(7) HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 6.8-9.8 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 7.2-12.9 QB PRO 40 - HB2 TRP 372 far 0 65 0 - 9.2-16.9 HB3 TRP 72 - HB2 TRP 372 far 0 100 0 - 9.3-17.6 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.9 3.0=100 HA TRP 72 - HB3 TRP 372 far 0 100 0 - 10.0-16.3 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 72 - HB3 TRP 372 far 0 100 0 - 9.3-17.6 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 2.4-2.8 239=46, 752/3.0=42, 1920/4.1=37, 998/3.6=36...(8) HB2 LEU 73 - HA LEU 373 far 0 100 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.9 4.3=93, 2.1/1922=66, 3.0/2650=65, 1936/3.0=53...(36) ?HB3 LEU 73 + HA LEU 73 OK 95 98 100 97 2.4-2.8 754/3.0=64, 2636/6.1=39, 1931/4.1=38, 8277/4.1=38...(8) HG LEU 73 - HA LEU 373 far 0 100 0 - 7.0-10.8 QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.7-12.1 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 1.3-3.7 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 26 39 100 65 2.4-2.8 755/3.0=20, 1777/4.1=17, 1002/3.6=13, 1915/4.3=12...(10) QD1 LEU 73 - HA LEU 373 far 5 100 5 - 4.7-8.2 HB3 ARG 44 - HA LEU 73 far 0 93 0 - 5.6-6.7 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.09 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 3.5-4.1 4.1=100 QD2 LEU 73 - HA LEU 373 far 0 99 0 - 6.3-9.5 Violated in 7 structures by 0.01 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.4-2.8 235=47, 3.0/752=43, 4.1/1920=40, 3.6/998=39...(8) HD2 ARG 70 - HB2 LEU 373 poor 20 99 20 - 2.6-17.1 HD2 ARG 70 -?HB3 LEU 373 far 4 89 5 - 3.6-17.9 HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 5.5-9.0 HA LEU 73 - HB2 LEU 373 far 0 100 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 9 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 93 98 100 96 1.8-1.8 754/4.0=53, 1931/3.1=41, 8277/3.1=41, 236/2.9=39...(8) HG LEU 73 +?HB3 LEU 73 OK 87 92 100 95 2.4-3.0 1910=44, 2.1/1920=44, 2.1/243=39, 4.3/235=30...(7) HG LEU 73 - HB2 LEU 373 far 0 100 0 - 5.9-9.9 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 11 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 88 92 100 96 2.0-3.2 1920=46, 2.1/1910=40, 2.1/243=40, 1928/752=37...(9) ?HB3 LEU 73 + HB2 LEU 73 OK 24 39 100 61 1.8-1.8 1777/3.1=17, 755/4.0=16, 237/2.9=16, 1915/3.0=13...(9) QD1 LEU 73 - HB2 LEU 373 far 18 100 18 - 4.2-7.2 QD1 LEU 73 -?HB3 LEU 373 far 2 92 3 - 4.4-7.3 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 5.4-7.5 QD2 LEU 62 - HB2 LEU 373 far 0 100 0 - 9.6-14.2 QD2 LEU 62 - HB2 LEU 73 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 1.9-2.5 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 85 89 100 95 1.9-2.7 2.1/1920=45, 2.1/1910=43, 106/752=37, 4.1/235=35...(8) QD2 LEU 73 - HB2 LEU 373 far 0 99 0 - 5.6-8.6 Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB PRO 75 - HA PRO 375 far 0 100 0 - 5.3-10.9 HG3 PRO 40 - HA PRO 375 far 0 78 0 - 8.3-21.2 HG3 PRO 40 - HA PRO 75 far 0 78 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB ARG 70 - HA PRO 375 far 2 99 3 - 3.7-12.5 QB GLU 76 - HA PRO 75 far 0 100 0 - 5.1-5.6 QG PRO 75 - HA PRO 375 far 0 100 0 - 5.1-11.2 QB GLN 82 - HA PRO 75 far 0 96 0 - 5.4-8.7 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.9-7.6 QB GLN 82 - HA PRO 375 far 0 96 0 - 6.8-15.0 QB GLU 76 - HA PRO 375 far 0 100 0 - 6.9-8.8 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 7.8-9.6 HB2 GLU 81 - HA PRO 375 far 0 65 0 - 9.3-16.7 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 - 5.3-10.9 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB ARG 70 - QB PRO 375 far 2 99 3 - 1.8-12.0 QB GLU 76 - QB PRO 75 far 0 100 0 - 4.0-4.8 QB GLN 82 - QB PRO 375 far 0 96 0 - 4.7-14.5 QB ARG 70 - QB PRO 75 far 0 99 0 - 4.8-6.8 QB GLN 82 - QB PRO 75 far 0 96 0 - 5.5-8.7 QG PRO 75 - QB PRO 375 far 0 100 0 - 5.8-8.2 QB GLU 76 - QB PRO 375 far 0 100 0 - 6.1-8.5 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.5-8.5 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 8 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.0-4.4 QB GLU 76 - HA GLU 376 far 0 100 0 - 4.9-7.1 QB ARG 70 - HA GLU 376 far 0 96 0 - 6.5-13.4 QG PRO 75 - HA GLU 376 far 0 100 0 - 6.9-10.2 QB GLN 82 - HA GLU 376 far 0 99 0 - 7.5-16.3 QB ARG 70 - HA GLU 76 far 0 96 0 - 8.1-10.1 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.8-11.9 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 5 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 HA3 GLY 39 - QB GLU 76 far 0 87 0 - 4.7-14.4 HA GLU 76 - QB GLU 376 far 0 100 0 - 4.9-7.1 HA3 GLY 39 - QB GLU 376 far 0 87 0 - 6.9-19.1 HA GLU 67 - QB GLU 376 far 0 85 0 - 9.4-15.8 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 2.2-2.7 3.0=100 HB VAL 77 - HA VAL 377 far 0 100 0 - 5.5-10.0 HB2 MET 83 - HA VAL 77 far 0 60 0 - 6.7-8.8 HG3 GLU 81 - HA VAL 377 far 0 60 0 - 7.4-20.3 HB2 MET 83 - HA VAL 377 far 0 60 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.7 672=100, 2763/2.9=33, 2764/3.6=27, ~1737=20...(11) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.9-3.2 3.2=84, 2.1/672=63, 1737/2.9=42, 1738/3.6=30...(15) QG1 VAL 77 - HA VAL 377 far 0 100 0 - 5.2-7.0 QG2 VAL 77 - HA VAL 377 far 0 89 0 - 5.8-8.8 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.9-3.2 3.2=84, 2.1/672=63, 1737/2.9=47, 1738/3.6=34...(15) QG1 VAL 77 + HA VAL 77 OK 86 89 100 97 2.0-2.7 672=89, 2763/2.9=30, 2764/3.6=24, ~1737=20...(11) QG1 VAL 77 - HA VAL 377 far 0 89 0 - 5.2-7.0 QG2 VAL 77 - HA VAL 377 far 0 100 0 - 5.8-8.8 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.2-2.7 3.0=100 HA SER 79 - HB VAL 377 far 0 83 0 - 4.9-16.6 HA VAL 77 - HB VAL 377 far 0 100 0 - 5.5-10.0 HB2 SER 79 - HB VAL 77 far 0 83 0 - 6.9-10.8 HA SER 79 - HB VAL 77 far 0 83 0 - 7.5-9.0 HB2 SER 79 - HB VAL 377 far 0 83 0 - 7.8-16.7 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 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 - 5.0-7.0 QG2 VAL 77 - HB VAL 377 far 0 89 0 - 5.9-9.3 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 7.0-10.5 QD2 LEU 86 - HB VAL 377 far 0 95 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 8 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QG1 VAL 77 - HB VAL 377 far 0 89 0 - 5.0-7.0 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 5.9-9.3 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 7.0-10.5 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 ARG 78 - HA ARG 378 far 0 100 0 - 7.5-18.0 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 2 out of 12 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 99 100 100 99 2.1-3.5 3.8=82, 2830/3.6=35, 3.0/273=35, ~2831=26...(13) QE MET 83 + HA ARG 78 OK 81 100 83 98 3.2-4.2 1645/3.0=58, 1025/2.9=34, 1034/3.6=31, 1642/5.4=22...(21) QD LYS 80 - HA ARG 378 far 0 65 0 - 4.2-15.1 QD LYS 80 - HA ARG 78 far 0 65 0 - 4.6-8.3 HG2 ARG 78 - HA ARG 378 far 0 100 0 - 6.9-16.0 QE MET 83 - HA ARG 378 far 0 100 0 - 7.3-12.3 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 7.5-8.7 HB3 ARG 74 - HA ARG 378 far 0 60 0 - 8.9-15.7 HG2 ARG 70 - HA ARG 78 far 0 73 0 - 9.0-12.3 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.6-10.6 QB LEU 84 - HA ARG 378 far 0 95 0 - 9.9-15.7 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 2.9-4.6 5.4=72, 1029/3.6=63, 1020/2.9=61, 3.0/272=48...(11) HE2 LYS 80 - HA ARG 378 far 2 87 3 - 4.5-19.0 HE2 LYS 80 - HA ARG 78 far 2 87 3 - 4.8-9.8 HD2 ARG 78 - HA ARG 378 far 0 100 0 - 6.9-17.9 Violated in 0 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 1.9-5.1 5.4=100 HD3 ARG 78 - HA ARG 378 far 3 100 3 - 5.8-16.4 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.7 3.0=100 HA ARG 78 - HB2 ARG 378 far 0 100 0 - 7.5-18.0 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 87 100 88 100 2.2-4.2 1645/1.8=88, 1642/3.5=45, 3.3/2780=37, ~2946=33...(18) QD LYS 80 - HB2 ARG 378 lone 2 65 40 8 1.9-15.6 ~2872=2, 2878/1.8=2, ~2784=1, 2.5/278=1 QE MET 83 - HB2 ARG 378 far 0 100 0 - 5.2-12.7 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 5.5-8.3 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 6.6-9.0 HB3 ARG 74 - HB2 ARG 378 far 0 60 0 - 6.9-16.7 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 8.0-15.2 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.1-10.1 HG2 ARG 70 - HB2 ARG 378 far 0 73 0 - 8.1-18.7 HG2 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.2-17.0 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 9.3-11.8 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 9.3-12.7 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 2.2-3.8 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 4 87 5 - 5.8-10.2 HE2 LYS 80 - HB2 ARG 378 lone 3 87 25 14 2.9-19.3 ~2872=5, 2784/1.8=4, ~2878=3, 2.5/277=1 HD2 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.2-18.8 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 2.4-3.8 3.5=100 HD3 ARG 78 - HB2 ARG 378 far 0 100 0 - 7.5-17.3 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 5.4-11.2 HB2 LYS 80 - HA LYS 380 far 0 100 0 - 6.8-13.5 QB ARG 66 - HA LYS 380 far 0 96 0 - 7.3-12.6 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 4.22 A increased from 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 3.0-4.2 3.7=100 HG2 LYS 80 - HA LYS 380 far 0 100 0 - 5.5-14.3 QB ALA 43 - HA LYS 380 far 0 95 0 - 7.8-17.7 QB ALA 43 - HA LYS 80 far 0 95 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.16 A increased from 3.70 A): 2 out of 12 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-4.3 741=87, 2.5/285=55, 2.5/731=47, 2896/3.6=44...(15) QB LEU 84 + HA LYS 80 OK 71 93 78 98 3.3-5.6 2.3/2861=64, 3.1/2904=35, ~2860=31, ~2849=28...(15) HG2 ARG 70 - HA LYS 80 far 7 100 8 - 3.4-8.1 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 4.8-8.7 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 5.4-17.4 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 5.6-16.7 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 5.9-13.7 QD LYS 80 - HA LYS 380 far 0 100 0 - 6.4-13.6 QB LEU 84 - HA LYS 380 far 0 93 0 - 7.6-11.3 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.1-11.8 Violated in 0 structures by 0.00 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.9 727=100, 2.5/741=78, 2868/3.0=70, 2871/3.0=70...(15) HD2 ARG 78 - HA LYS 380 far 4 87 5 - 4.6-16.6 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 6.0-8.1 HE2 LYS 80 - HA LYS 380 far 0 100 0 - 6.9-16.6 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 7.1-14.1 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 7.7-16.5 Violated in 1 structures by 0.01 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 2.2-2.8 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.2-8.7 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 6.0-15.0 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.1-11.2 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 6.8-13.5 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 7.9-15.8 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 6 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 5.8-19.3 HG2 LYS 80 - HB2 LYS 380 far 0 100 0 - 7.5-14.4 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 8.4-12.9 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.76 A increased from 3.17 A): 2 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 QB LEU 84 + HB2 LYS 80 OK 34 93 40 90 4.0-6.7 2.3/2860=46, ~2849=29, ~2861=26, ~2853=23...(10) HG2 ARG 70 - HB2 LYS 80 far 15 100 15 - 3.6-7.7 HG2 ARG 78 - HB2 LYS 380 far 3 65 5 - 3.9-19.0 HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 5.6-19.5 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 5.9-14.1 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 6.6-10.6 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 7.0-11.5 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 8.2-14.0 Violated in 0 structures by 0.00 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.6-4.7 4.8=100 HD2 ARG 78 - HB2 LYS 380 lone 3 87 35 10 3.6-19.0 2857/1.8=4, 2856/2.9=3, 2880/3.2=2, 1039/4.0=1 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 7.2-10.0 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 7.4-13.8 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 7.5-15.9 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 QB GLN 82 - HA GLU 381 far 5 92 5 - 3.6-18.8 QB GLN 82 - HA GLU 81 far 0 92 0 - 4.9-5.6 HG LEU 68 - HA GLU 381 far 0 68 0 - 6.6-21.9 QG PRO 75 - HA GLU 81 far 0 65 0 - 7.0-9.0 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 7.8-20.6 QG PRO 75 - HA GLU 381 far 0 65 0 - 8.6-12.4 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 8.7-12.2 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 10.0-21.8 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 ARG 74 - HA GLU 81 far 0 87 0 - 5.9-12.7 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 8.2-21.3 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 8.7-16.2 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 9.7-13.5 HB3 GLU 113 - HA GLU 381 far 0 81 0 - 9.8-20.9 QB ARG 46 - HA GLU 381 far 0 92 0 - 9.9-22.2 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 3.6-3.8 3.8=100 HG2 GLU 85 + HA GLU 81 OK 25 65 93 41 3.6-4.6 1085/2916=22, 2906=15, 3040/3.6=10 QG GLN 82 - HA GLU 81 far 5 63 8 - 4.4-6.2 HG2 GLU 85 - HA GLU 381 far 3 65 5 - 4.4-18.5 QG GLN 82 - HA GLU 381 far 2 63 3 - 4.5-17.9 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 8.9-21.4 Violated in 0 structures by 0.00 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 20 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 4.5-16.7 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 5.1-16.6 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-6.4 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.6-7.3 HA2 GLY 110 - HB2 GLU 413 far 0 57 0 - 6.2-22.9 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 7.1-9.5 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.2-9.6 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 7.3-12.6 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 7.4-21.2 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 7.8-20.6 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 7.8-10.2 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 8.4-16.0 HD3 PRO 112 - HB3 GLU 360 far 0 60 0 - 8.4-18.8 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 8.7-12.2 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 9.0-12.3 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 9.4-19.7 HD3 PRO 98 - HB3 GLU 360 far 0 97 0 - 9.6-21.6 HD3 PRO 58 - HB2 GLU 113 far 0 52 0 - 9.7-15.2 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 10.0-21.8 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 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 - 1.7-21.2 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 3.8-16.9 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 5.7-24.0 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 5.8-18.1 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 6.3-19.5 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 6.4-17.3 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 7.2-17.8 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.2-17.5 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.2-9.0 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 7.3-14.4 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 7.3-14.4 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 7.5-23.1 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 7.7-19.0 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.9-12.0 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 8.2-13.5 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 8.5-19.7 QB ARG 46 - HB2 GLU 381 far 0 92 0 - 9.2-24.0 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 9.4-14.4 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.7-12.6 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 9.7-24.1 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 9.8-18.0 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 9.9-18.0 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 27 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 100 2.6-3.0 3.0=99, 2227/3.0=40, 2231/2233=24, 2245/2251=22...(10) HG2 GLU 114 - HB2 GLU 113 far 1 37 3 - 3.4-6.5 HG2 GLU 60 - HB2 GLU 413 far 0 61 0 - 3.8-18.4 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 3.8-19.3 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 4.1-22.1 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.5-7.3 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 4.7-20.3 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 5.1-6.2 HG2 GLU 114 - HB3 GLU 360 far 0 60 0 - 6.7-20.7 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.0-8.5 HG2 GLU 114 - HB2 GLU 413 far 0 37 0 - 7.0-21.4 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 7.1-21.4 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 7.6-12.8 HG2 GLU 60 - HB3 GLU 360 far 0 92 0 - 8.0-13.4 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.0-23.3 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 8.2-14.7 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.8-12.3 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 9.0-15.1 HG2 GLU 114 - HB2 GLU 81 far 0 65 0 - 9.0-14.8 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 9.1-13.5 HG2 GLU 60 - HB2 GLU 113 far 0 61 0 - 9.2-17.2 QG GLN 107 - HB3 GLU 360 far 0 75 0 - 9.4-20.9 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 9.5-12.4 QG GLN 107 - HB2 GLU 413 far 0 47 0 - 9.5-20.6 QG GLN 82 - HB2 GLU 413 far 0 35 0 - 9.7-22.5 HB2 PRO 98 - HB2 GLU 413 far 0 52 0 - 9.9-28.1 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 15 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.7 3.0=100 HD3 PRO 112 - HB3 GLU 413 far 1 25 5 - 3.2-15.9 HA2 GLY 110 - HB3 GLU 413 far 0 40 0 - 5.4-21.4 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 5.7-7.4 HA GLU 81 - HB2 ARG 74 far 0 86 0 - 5.9-12.7 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.9-11.8 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.1-11.3 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 8.2-21.3 HD3 PRO 58 - HB3 GLU 113 far 0 36 0 - 8.3-14.7 HD2 PRO 40 - HB2 ARG 374 far 0 79 0 - 8.7-23.0 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 8.7-10.5 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 9.7-14.8 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 9.7-13.5 HA GLU 81 - HB3 GLU 413 far 0 47 0 - 9.8-20.9 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 9.8-20.4 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 28 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 74 far 1 59 3 - 2.9-6.1 QB GLU 76 - HB2 ARG 374 far 1 59 3 - 3.0-10.2 QG PRO 75 - HB2 ARG 74 far 1 50 3 - 2.9-5.8 HG LEU 93 - HB3 GLU 413 far 1 37 3 - 1.7-20.0 QG PRO 75 - HB2 ARG 374 far 0 50 0 - 3.5-14.2 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 3.6-5.3 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 3.8-16.9 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 4.0-21.1 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 5.0-19.1 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 6.0-11.9 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 6.4-17.3 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 7.2-17.8 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 7.3-14.4 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.5-8.8 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 7.5-23.1 HG LEU 68 - HB3 GLU 381 far 0 68 0 - 8.0-24.1 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 8.0-13.8 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 8.2-10.9 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 8.2-13.5 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 9.2-23.6 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 9.4-14.4 HG LEU 68 - HB2 ARG 74 far 0 52 0 - 9.5-14.7 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 9.7-24.1 QB GLN 82 - HB3 GLU 413 far 0 39 0 - 9.9-21.8 HG LEU 68 - HB3 GLU 113 far 0 26 0 - 10.0-20.9 HB2 ARG 103 - HB3 GLU 413 far 0 36 0 - 10.0-22.8 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 23 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.9 2.9=100 HG2 GLU 76 - HB2 ARG 74 far 6 43 15 - 3.0-5.8 QG GLN 82 - HB3 GLU 81 far 6 63 10 - 3.3-6.5 QG GLN 105 - HB3 GLU 413 far 3 37 8 - 3.0-22.7 HG2 GLU 60 - HB3 GLU 413 far 1 43 3 - 2.2-17.7 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 4.0-5.8 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.4-7.2 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 5.2-21.1 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 5.2-20.2 HG2 GLU 76 - HB2 ARG 374 far 0 43 0 - 5.2-12.5 HG2 GLU 114 - HB3 GLU 413 far 0 25 0 - 5.5-20.1 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 6.9-14.0 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 7.1-11.5 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 7.1-14.7 HG2 GLU 85 - HB2 ARG 74 far 0 50 0 - 7.6-13.3 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 7.8-20.2 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.8-12.1 HG2 GLU 60 - HB3 GLU 113 far 0 43 0 - 7.8-17.1 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.7-24.0 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 8.7-14.0 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 9.4-19.4 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 9.6-12.3 QG GLN 82 - HB3 GLU 413 far 0 23 0 - 10.0-21.7 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 1 out of 23 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.3 2.5=100 HG LEU 93 - HA LEU 89 far 12 82 15 - 3.6-7.4 QG PRO 75 - HA GLN 71 poor 12 53 23 - 2.5-8.0 QB ARG 70 - HA GLN 71 poor 9 43 20 - 3.6-4.5 HB2 GLU 81 - HA GLN 382 far 7 92 8 - 3.3-22.0 QB GLU 76 - HA GLN 71 far 3 56 5 - 3.4-9.2 QG PRO 75 - HA GLN 371 far 3 53 5 - 2.8-15.8 HB2 GLU 113 - HA LEU 389 far 0 66 0 - 4.4-16.0 QB GLU 76 - HA GLN 371 far 0 56 0 - 5.1-12.6 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 5.2-5.7 HG LEU 93 - HA LEU 389 far 0 82 0 - 6.6-18.5 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 6.9-8.3 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.3-9.9 QG PRO 75 - HA GLN 382 far 0 96 0 - 7.4-16.1 QB GLN 82 - HA GLN 382 far 0 100 0 - 7.4-20.9 QB ARG 70 - HA GLN 371 far 0 43 0 - 8.3-14.1 HB2 GLU 113 - HA GLN 382 far 0 87 0 - 8.3-23.7 HB2 GLU 81 - HA GLN 371 far 0 49 0 - 8.3-20.5 QB ARG 70 - HA GLN 382 far 0 83 0 - 8.5-14.9 QB ARG 70 - HA GLN 82 far 0 83 0 - 8.6-11.9 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.9-11.1 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 9.2-18.1 QB GLN 82 - HA GLN 371 far 0 59 0 - 9.4-18.8 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.38 A increased from 3.18 A): 2 out of 17 assignments used, quality = 1.00: * QG GLN 82 + HA GLN 82 OK 100 100 100 100 2.5-3.4 3.3=100 HG3 GLN 71 + HA GLN 71 OK 55 59 100 95 2.4-3.8 3.9=63, 272/2.9=48, ~271=30, ~2624=29...(6) QB GLU 90 - HA LEU 389 poor 16 49 33 - 2.6-16.1 HG2 GLU 81 - HA GLN 82 far 3 63 5 - 3.4-6.1 HG2 GLU 113 - HA LEU 389 far 3 62 5 - 2.0-14.7 QB GLU 90 - HA LEU 89 far 0 49 0 - 4.9-5.5 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 5.3-7.9 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 5.3-23.2 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 5.4-17.4 QB GLU 90 - HA GLN 382 far 0 68 0 - 5.7-18.2 QB GLU 90 - HA GLN 82 far 0 68 0 - 7.1-10.7 HG2 GLU 113 - HA GLN 382 far 0 83 0 - 7.1-21.7 QG GLN 82 - HA GLN 382 far 0 100 0 - 8.1-20.4 HG2 GLU 81 - HA GLN 371 far 0 30 0 - 8.9-21.4 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 9.1-11.7 QG GLN 82 - HA GLN 371 far 0 59 0 - 9.6-17.9 QG GLN 107 - HA LEU 89 far 0 80 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.1-2.3 2.5=100 HA GLN 82 - QB GLN 382 far 0 100 0 - 7.4-20.9 HA GLN 71 - QB GLN 382 far 0 68 0 - 9.4-18.8 HA GLN 91 - QB GLN 382 far 0 89 0 - 9.9-19.5 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 35 73 2.5-5.4 ~1058=22, ~2914=21, 2911/3.4=15, 6.4=14...(9) HG2 GLU 81 - QB GLN 382 far 2 63 3 - 3.7-21.1 QB GLU 90 - QB GLN 382 far 0 68 0 - 6.7-17.1 QG GLN 82 - QB GLN 382 far 0 100 0 - 7.2-18.4 QB GLU 90 - QB GLN 82 far 0 68 0 - 7.8-11.0 HG2 GLU 113 - QB GLN 382 far 0 83 0 - 8.4-20.9 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 5 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 81 - HA MET 383 far 0 100 0 - 5.6-18.7 HB VAL 77 - HA MET 83 far 0 60 0 - 6.0-9.8 HB2 MET 83 - HA MET 383 far 0 100 0 - 6.3-15.0 HG3 GLU 81 - HA MET 83 far 0 100 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.0-2.9 3.8=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.3-8.8 HD3 ARG 44 - HA MET 83 far 0 95 0 - 7.2-12.2 HB2 CYS 69 - HA MET 383 far 0 99 0 - 8.1-12.7 HG2 MET 83 - HA MET 383 far 0 100 0 - 8.3-17.6 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.5-3.0 3.0=100 HA MET 83 - HB2 MET 383 far 0 100 0 - 6.3-15.0 Violated in 0 structures by 0.00 A. Peak 313 from c13no.peaks (2.22, 2.22, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 83 + HB2 MET 83 OK 100 100 - 100 Peak 314 from c13no.peaks (2.60, 2.22, 33.87 ppm; 4.31 A): 1 out of 6 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 2 99 3 - 4.8-7.3 HG2 MET 83 - HB2 MET 383 far 0 100 0 - 6.3-14.9 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 7.4-11.7 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 8.0-10.7 HD3 ARG 44 - HB2 MET 383 far 0 95 0 - 9.3-16.9 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 ?HB3 LEU 73 - HA LEU 84 far 2 28 8 - 3.6-5.2 QB LEU 84 - HA LEU 384 far 0 100 0 - 3.8-8.7 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 3.9-14.8 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 4.4-6.7 QE MET 83 - HA LEU 84 far 0 87 0 - 4.6-5.4 QD LYS 80 - HA LEU 84 far 0 93 0 - 4.7-9.3 QD LYS 80 - HA LEU 384 far 0 93 0 - 5.0-14.2 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 5.2-14.6 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 5.5-8.6 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 7.3-11.1 QE MET 83 - HA LEU 384 far 0 87 0 - 7.5-9.6 HG LEU 89 - HA LEU 84 far 0 73 0 - 8.9-11.5 QB ARG 48 - HA LEU 84 far 0 65 0 - 9.4-11.6 HB2 LEU 62 - HA LEU 384 far 0 100 0 - 9.7-16.1 HG2 ARG 78 - HA LEU 384 far 0 95 0 - 9.9-15.7 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): 2 out of 11 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.8-3.9 3.7=100 HG LEU 87 + HA LEU 84 OK 90 97 93 100 1.0-3.8 2.1/3123=65, 3128=48, 3.0/3131=44, 2.1/3124=37...(19) HG LEU 87 - HA LEU 384 far 15 97 15 - 2.7-8.5 HG LEU 86 - HA LEU 384 far 9 95 10 - 3.6-13.4 HG LEU 84 - HA LEU 384 poor 7 100 23 33 3.1-10.3 2993/1923=10, 2992/3123=8, 2993/2940=6, 812=5...(7) HG LEU 86 - HA LEU 84 far 0 95 0 - 4.6-6.8 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 6.4-11.4 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 6.7-10.1 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 6.7-9.7 HG3 PRO 112 - HA LEU 384 far 0 100 0 - 7.6-13.5 HG2 GLN 91 - HA LEU 384 far 0 85 0 - 8.3-14.0 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 9 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 97 100 100 97 1.8-3.0 816=62, 3025/3.0=45, ~321=28, 3024/3.6=27...(19) QD1 LEU 87 + HA LEU 84 OK 91 100 93 98 1.0-2.7 3123=61, 3117/2.5=34, 3049/8.8=33, 3.1/3131=25...(20) QD1 LEU 87 - HA LEU 384 far 15 100 15 - 3.4-6.1 ?HB3 LEU 73 - HA LEU 84 far 5 95 5 - 3.6-5.2 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 4.5-8.0 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.5-8.0 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 7.6-10.4 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.3-9.6 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 8 65 13 - 3.3-5.6 HA LEU 84 - QB LEU 384 far 3 100 3 - 3.8-8.7 HA LEU 62 - QB LEU 84 far 0 87 0 - 6.6-9.3 HA LYS 80 - QB LEU 384 far 0 65 0 - 7.6-11.3 HA LEU 62 - QB LEU 384 far 0 87 0 - 8.3-11.6 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, ~3025=10, 3021/4.0=10...(10) HG LEU 87 - QB LEU 384 poor 19 97 20 - 1.4-8.4 HG LEU 86 - QB LEU 384 far 17 95 18 - 1.1-12.5 HG LEU 87 - QB LEU 84 far 5 97 5 - 2.7-4.3 HG LEU 84 - QB LEU 384 far 0 100 0 - 4.7-8.8 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 5.1-8.0 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 5.2-9.5 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.4-7.4 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 6.5-10.5 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 6.8-13.3 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 7.7-12.0 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 9.5-12.5 Violated in 3 structures by 0.01 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 3 out of 11 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.0-2.6 2.3=100 QD1 LEU 87 + QB LEU 84 OK 54 100 55 98 2.2-4.4 3117=52, 3123/2.5=36, 2.1/3114=33, 3049/8.1=22...(29) QD1 LEU 87 + QB LEU 384 OK 30 100 38 81 1.6-6.5 3117=32, 2.1/3114=25, 3.1/3001=10, 8271/1782=9...(19) ?HB3 LEU 73 - QB LEU 84 far 10 95 10 - 2.9-6.1 QD1 LEU 84 - QB LEU 384 far 0 100 0 - 4.7-7.2 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.5-7.3 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 6.1-9.5 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 7.2-8.6 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 7.9-12.4 QD2 LEU 45 - QB LEU 84 far 0 97 0 - 10.0-14.0 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 2.1-2.2 2.5=100 QB GLU 67 - HA GLU 385 far 2 100 3 - 3.4-15.0 QG GLU 90 - HA GLU 385 lone 0 89 45 0 1.7-15.8 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 4.7-7.4 QG GLU 90 - HA GLU 85 far 0 89 0 - 6.0-8.8 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 6.6-13.4 QB GLU 85 - HA GLU 385 far 0 100 0 - 6.9-15.0 HG3 MET 83 - HA GLU 85 far 0 65 0 - 7.2-9.4 HB3 GLN 64 - HA GLU 385 far 0 87 0 - 7.7-18.7 QB GLU 67 - HA GLU 85 far 0 100 0 - 8.0-12.7 HG3 MET 83 - HA GLU 385 far 0 65 0 - 8.4-16.6 QB GLU 114 - HA GLU 85 far 0 98 0 - 8.5-10.8 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 8.6-13.2 QB GLN 71 - HA GLU 385 far 0 87 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.68 A increased from 3.27 A): 2 out of 8 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 3.3-3.7 1389=85, 3037/3.0=53, ~1085=38, ~3040=17...(7) HB2 LEU 89 + HA GLU 85 OK 22 99 40 55 3.0-6.1 1888/5.4=20, 6.4/3032=19, 6.4/3151=18, 7.5/3045=12 HG3 GLU 85 - HA GLU 385 far 0 100 0 - 5.4-17.5 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 6.0-15.9 HG3 GLU 67 - HA GLU 385 far 0 100 0 - 6.1-18.1 HB2 GLN 64 - HA GLU 385 far 0 73 0 - 8.4-17.6 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 8.8-11.5 HG3 GLU 114 - HA GLU 385 far 0 97 0 - 10.0-20.4 Violated in 0 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 4.11 A increased from 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 85 + HA GLU 85 OK 100 100 100 100 3.7-4.0 4.0=100 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.0-9.8 HG2 GLU 67 - HA GLU 385 far 0 90 0 - 6.3-17.5 HG2 GLU 85 - HA GLU 385 far 0 100 0 - 6.7-17.1 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 HA ALA 63 - QB GLU 385 far 0 63 0 - 6.1-15.4 HA GLU 85 - QB GLU 385 far 0 100 0 - 6.9-15.0 HA ALA 63 - QB GLU 85 far 0 63 0 - 7.5-13.1 HA LEU 68 - QB GLU 385 far 0 99 0 - 8.4-17.0 HA GLU 114 - QB GLU 85 far 0 93 0 - 9.4-12.4 HA GLU 114 - QB GLU 385 far 0 93 0 - 9.6-20.2 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 7 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 GLU 81 - QB GLU 85 far 2 65 3 - 3.7-7.5 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 5.2-17.1 HG2 GLU 67 - QB GLU 385 far 0 90 0 - 5.8-17.2 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 6.6-10.2 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 8.2-19.7 HG2 GLU 114 - QB GLU 385 far 0 100 0 - 9.0-20.9 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 2.2-2.7 2.9=100 HG3 ARG 103 + HA ARG 103 OK 46 49 98 98 2.5-3.8 3.9=54, 2.5/3552=42, 1.8/3545=30, ~235=28...(17) QB LEU 84 - HA LEU 386 far 0 98 0 - 4.0-12.3 HB2 LEU 86 - HA LEU 386 far 0 100 0 - 6.2-19.7 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.2-6.6 QD LYS 80 - HA LEU 386 far 0 76 0 - 6.4-18.0 QB ARG 48 - HA LEU 86 far 0 87 0 - 6.4-12.7 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 7.4-14.1 QE MET 83 - HA LEU 86 far 0 98 0 - 7.7-9.5 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.3-10.8 QE MET 83 - HA LEU 386 far 0 98 0 - 8.6-14.2 HB2 LEU 62 - HA LEU 386 far 0 96 0 - 8.8-17.5 HG3 ARG 123 - HA ARG 403 far 0 62 0 - 9.1-22.4 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.4-13.2 HG2 ARG 78 - HA LEU 86 far 0 100 0 - 9.5-14.4 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.5-12.8 HG2 ARG 70 - HA LEU 386 far 0 83 0 - 9.8-19.7 HB2 LEU 62 - HA LEU 86 far 0 96 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.88 A increased from 3.27 A): 2 out of 15 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.6-4.2 3.7=100 HG2 ARG 103 + HA ARG 103 OK 38 38 100 100 2.1-4.0 3.9=97, 235/3.0=74, 1.8/3544=74, 2.5/3552=61...(15) HG3 PRO 112 - HA LEU 386 far 7 90 8 - 2.1-15.6 HG LEU 87 - HA LEU 86 far 0 100 0 - 4.7-7.3 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 5.2-8.1 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 5.5-16.8 HG LEU 84 - HA LEU 386 far 0 95 0 - 5.9-14.5 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.1-7.4 QB ARG 48 - HA LEU 86 far 0 76 0 - 6.4-12.7 HG LEU 87 - HA LEU 386 far 0 100 0 - 6.9-13.1 HG LEU 86 - HA LEU 386 far 0 100 0 - 6.9-18.4 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 7.4-12.9 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.7-9.2 HB3 ARG 124 - HA ARG 403 far 0 67 0 - 7.7-27.4 HG2 ARG 123 - HA ARG 403 far 0 57 0 - 8.3-23.0 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 3 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 3.5-4.1 4.0=100 QD1 LEU 86 - HA LEU 386 far 0 100 0 - 6.0-16.4 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): 2 out of 21 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 99 100 100 99 2.1-3.5 827=69, 3077/3.0=52, 1105/3.6=39, ~342=32...(17) QD1 LEU 122 + HA ARG 103 OK 35 49 80 89 2.6-5.2 4007/3552=28, 3543/3.0=25, 3994/3.0=25, 3556/3.0=21...(17) QD2 LEU 122 - HA ARG 103 poor 18 47 45 86 3.1-6.7 4008/3552=28, 827=22, ~3994=19, 3543/3.0=19...(14) QG1 VAL 88 - HA LEU 86 far 2 89 3 - 3.6-7.5 QG1 VAL 88 - HA LEU 386 far 0 89 0 - 4.1-11.0 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.3-4.6 QD2 LEU 118 - HA ARG 403 far 0 42 0 - 4.8-20.0 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.0-7.0 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 5.9-13.9 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 6.4-8.8 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.4-8.4 QD2 LEU 122 - HA ARG 403 far 0 47 0 - 8.5-19.0 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 8.7-11.5 QD1 LEU 122 - HA ARG 403 far 0 49 0 - 8.7-19.7 QG2 ILE 100 - HA ARG 403 far 0 64 0 - 8.8-16.8 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.5-12.2 QD1 ILE 100 - HA ARG 403 far 0 64 0 - 9.5-15.1 QD2 LEU 118 - HA LEU 386 far 0 71 0 - 9.6-20.4 QQG VAL 104 - HA LEU 386 far 0 87 0 - 9.7-17.9 QQG VAL 104 - HA ARG 403 far 0 54 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.7 2.9=100 HA LEU 86 - HB2 LEU 386 far 0 100 0 - 6.2-19.7 HA GLU 67 - HB2 LEU 386 far 0 78 0 - 9.8-20.5 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 1 out of 9 assignments used, quality = 0.95: * HG LEU 86 + HB2 LEU 86 OK 95 100 100 95 2.2-2.5 3.0=81, 2.1/3055=44, 3075/3.9=20, 3076/3084=16...(8) HG LEU 87 - HB2 LEU 86 far 2 100 3 - 2.9-6.7 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 3.5-14.9 HG3 PRO 112 - HB2 LEU 386 far 0 90 0 - 3.9-17.3 HG LEU 87 - HB2 LEU 386 far 0 100 0 - 4.9-14.3 HG LEU 86 - HB2 LEU 386 far 0 100 0 - 6.4-19.6 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 6.6-11.9 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.0-10.0 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.5 3.1=100 QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 6.4-17.2 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 386 far 2 89 3 - 4.1-12.6 QD2 LEU 86 - HB2 LEU 386 far 0 100 0 - 4.4-14.8 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 5.3-8.6 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 7.4-10.8 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 8.7-12.2 QG2 VAL 77 - HB2 LEU 386 far 0 100 0 - 9.8-15.9 QQG VAL 104 - HB2 LEU 386 far 0 87 0 - 9.8-19.5 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 13 100 48 27 2.1-13.9 3.9/371=10, 7.4/349=8, 3113/4.1=5, 7.4/843=4 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.6-6.6 HB2 LEU 87 - HA LEU 387 far 0 100 0 - 5.6-11.4 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.95 A increased from 3.51 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.4-4.0 3.7=100 HG LEU 86 + HA LEU 87 OK 47 100 48 98 3.3-6.5 3076/2.9=51, ~1105=34, ~3052=33, 3075/377=32...(15) HG2 GLN 91 - HA LEU 87 far 5 60 8 - 3.7-7.7 HG LEU 87 - HA LEU 387 far 3 100 3 - 3.7-9.8 QB ARG 48 - HA LEU 87 far 0 68 0 - 4.9-8.5 HG LEU 84 - HA LEU 387 far 0 97 0 - 5.0-14.2 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 5.3-15.3 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 7.1-10.2 HG2 GLN 91 - HA LEU 387 far 0 60 0 - 7.1-12.8 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.5-9.2 HG LEU 86 - HA LEU 387 far 0 100 0 - 8.0-15.5 QB ARG 48 - HA LEU 387 far 0 68 0 - 9.7-16.1 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 4.05 A increased from 3.81 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 2.6-4.1 4.0=100 QD1 LEU 87 - HA LEU 387 poor 15 100 23 66 2.5-7.2 2.1/847=24, 3116/4.1=22, ~1106=12, 843=11...(10) ?HB3 LEU 73 - HA LEU 87 far 10 95 10 - 4.1-7.3 QD1 LEU 65 - HA LEU 87 far 7 93 8 - 3.8-7.1 QD1 LEU 65 - HA LEU 387 far 5 93 5 - 3.9-9.2 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 4.7-11.3 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.4-7.4 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.3-8.2 QD2 LEU 89 - HA LEU 387 far 0 100 0 - 6.7-14.3 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 8.2-12.7 Violated in 2 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 1.5-4.1 4.0=100 QD2 LEU 87 + HA LEU 387 OK 41 100 48 87 2.6-6.9 8227/121=29, 847=27, 3116/4.1=23, 1106/2.9=22...(13) ?HB3 LEU 73 - HA LEU 87 far 15 100 15 - 4.1-7.3 HG LEU 65 - HA LEU 87 far 0 76 0 - 4.8-9.5 HG LEU 65 - HA LEU 387 far 0 76 0 - 5.5-12.7 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 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 - 5.6-11.4 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 7.5-11.8 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 2.2-2.9 3.0=100 HG LEU 86 + HB2 LEU 87 OK 26 100 28 95 4.0-7.5 2.1/3052=50, 3076/1110=42, 3075/1092=42, ~3049=36...(11) HG LEU 84 - HB2 LEU 387 far 2 97 3 - 4.3-12.5 HG2 GLN 91 - HB2 LEU 87 far 2 60 3 - 3.5-8.6 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 4.6-6.7 HG LEU 87 - HB2 LEU 387 far 0 100 0 - 5.0-8.8 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 5.8-9.2 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 6.7-10.1 HG LEU 86 - HB2 LEU 387 far 0 100 0 - 7.1-14.1 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 7.1-14.4 HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 8.1-12.3 HB3 ARG 74 - HB2 LEU 87 far 0 97 0 - 8.6-11.3 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 8.7-15.2 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 9.5-14.1 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 13 100 13 - 3.6-5.7 ?HB3 LEU 73 - HB2 LEU 87 lone 6 95 43 14 2.5-5.5 1918/3130=9, 318/3131=5 QD1 LEU 87 - HB2 LEU 387 far 3 100 3 - 4.0-7.0 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 4.3-6.9 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 4.6-9.7 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 5.8-8.6 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 7.5-9.3 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 8.6-12.1 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 + HB2 LEU 87 OK 30 100 50 61 2.5-5.5 1895/3130=36, 1933/3.1=24, 3127/3.0=16, 1897/3001=4 QD2 LEU 87 - HB2 LEU 387 poor 20 100 23 88 3.6-5.9 3116/3.1=27, 3127/3.0=24, 847/2.9=20, 1106/1110=18...(15) HG LEU 65 - HB2 LEU 87 far 2 76 3 - 4.2-9.4 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 6.9-12.3 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 51 100 53 97 3.6-5.9 ~1119=42, 5.8=36, 1117/3.0=33, 1110/6.3=28...(14) HB VAL 88 - HA VAL 388 far 0 100 0 - 5.1-11.6 HB2 LEU 87 - HA VAL 388 far 0 100 0 - 6.1-11.2 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 4 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.1-3.2 3.2=100 QG2 VAL 88 - HA VAL 388 far 0 100 0 - 4.4-9.5 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.2-12.0 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 - 5.1-11.6 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 - 5.6-7.8 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 2 out of 15 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 42 80 80 66 2.0-3.6 3037/385=33, ~1057=28, 5.8/381=13, ~3040=9...(6) HG3 GLU 114 - HA LEU 389 far 0 100 0 - 6.6-18.0 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.9-8.8 HB2 LEU 89 - HA LEU 389 far 0 100 0 - 7.2-16.0 HG3 GLU 67 - HA GLN 382 far 0 75 0 - 7.3-21.2 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 7.5-21.5 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 7.7-9.7 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 7.9-10.6 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 8.4-12.6 HG2 PRO 58 - HA LEU 389 far 0 100 0 - 8.5-16.1 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 8.8-12.5 HB VAL 119 - HA LEU 389 far 0 100 0 - 9.0-17.9 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.3-13.9 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 16 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.6 2.1/856=89, 4.3=73, 1145/3.6=38, 3187/3.0=37...(7) QD LYS 80 - HA GLN 382 far 4 77 5 - 3.9-17.9 HB2 LEU 62 - HA LEU 89 far 2 81 3 - 4.4-9.0 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 4.5-13.2 QB LEU 84 - HA GLN 82 far 0 54 0 - 4.9-6.6 QD LYS 80 - HA GLN 82 far 0 77 0 - 5.5-8.5 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 5.8-9.2 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 5.9-9.5 QB LEU 84 - HA GLN 382 far 0 54 0 - 6.3-15.0 HG LEU 89 - HA LEU 389 far 0 100 0 - 6.9-18.0 QB LEU 84 - HA LEU 89 far 0 73 0 - 7.2-8.5 QB LEU 84 - HA LEU 389 far 0 73 0 - 8.6-12.6 HG LEU 89 - HA GLN 82 far 0 83 0 - 8.9-11.6 HB2 ARG 78 - HA GLN 382 far 0 43 0 - 9.7-21.7 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 9.9-12.4 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 9 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.3-3.9 3.8=100 QD2 LEU 93 - HA LEU 89 poor 18 87 45 45 3.1-6.6 6.7/3168=19, 3289/3192=17, 7.5/2935=9, 3278=6 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 6.5-8.9 QD2 LEU 93 - HA LEU 389 far 0 87 0 - 6.6-15.6 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 6.6-15.9 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.7-10.0 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 9.0-19.6 HG LEU 73 - HA GLN 382 far 0 54 0 - 9.6-15.2 Violated in 3 structures by 0.01 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 2 out of 13 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.4-2.4 856=100, 2.1/363=51, 3198/3.0=27, ~3196=20...(9) QD1 LEU 65 + HA LEU 89 OK 25 90 40 69 3.3-4.9 8286/3168=24, 8287=19, 1132/3.0=18, 2361/3177=12...(9) QD1 LEU 87 - HA LEU 89 far 0 100 0 - 4.6-8.5 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.3-6.7 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.0-7.7 QD2 LEU 89 - HA LEU 389 far 0 100 0 - 6.4-14.3 QD1 LEU 65 - HA LEU 389 far 0 90 0 - 6.5-8.7 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 7.2-12.0 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 7.3-13.0 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 7.3-11.4 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 8.5-10.8 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 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 ALA 116 - HB2 LEU 389 far 0 97 0 - 6.1-16.5 HA LEU 89 - HB2 LEU 389 far 0 100 0 - 7.2-16.0 HA ALA 115 - HB2 LEU 389 far 0 100 0 - 7.2-20.0 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 7.7-10.3 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 7.9-10.6 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 7.9-12.0 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 8.2-15.3 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 8.7-12.3 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 5.8-10.4 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 5.9-8.6 HG LEU 89 - HB2 LEU 389 far 0 100 0 - 6.1-19.1 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 6.7-13.6 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 6.9-13.1 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 7.0-9.8 HG3 PRO 109 - HB2 LEU 389 far 0 89 0 - 9.0-21.9 QD LYS 80 - HB2 LEU 389 far 0 97 0 - 9.7-18.4 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 5 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 4.6-7.6 QD1 LEU 89 - HB2 LEU 389 far 0 100 0 - 5.7-16.6 QD2 LEU 93 - HB2 LEU 389 far 0 87 0 - 6.1-16.6 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 9.8-13.2 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 8 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 5 100 5 - 3.7-8.2 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.0-6.7 QD2 LEU 89 - HB2 LEU 389 far 0 100 0 - 5.8-15.2 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 6.8-11.3 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 6.8-10.2 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 7.9-10.1 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 GLU 113 - HA GLU 390 far 15 99 15 - 3.3-19.5 QB GLU 90 - HA GLU 390 far 0 100 0 - 6.6-19.5 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 9.3-22.0 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 9.8-12.4 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 9 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.1-2.8 3.4=100 QB GLU 85 - HA GLU 390 far 2 89 3 - 4.1-17.2 QG GLU 90 - HA GLU 390 far 0 100 0 - 5.6-20.1 QB GLU 85 - HA GLU 90 far 0 89 0 - 6.4-9.6 QB GLU 114 - HA GLU 390 far 0 68 0 - 6.9-19.6 QB GLU 114 - HA GLU 90 far 0 68 0 - 8.2-11.8 QB GLN 59 - HA GLU 390 far 0 57 0 - 8.3-19.0 HB2 LEU 118 - HA GLU 390 far 0 85 0 - 8.7-24.6 HB2 LEU 68 - HA GLU 90 far 0 76 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 HA GLU 90 - QB GLU 390 far 0 100 0 - 6.6-19.5 HA ALA 43 - QB GLU 90 far 0 97 0 - 9.0-14.4 HA ALA 42 - QB GLU 90 far 0 78 0 - 9.6-15.7 HA LEU 96 - QB GLU 390 far 0 60 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 15 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QB GLU 85 - QB GLU 90 far 2 89 3 - 4.6-8.2 QB GLU 85 - QB GLU 390 lone 0 89 30 0 2.0-14.2 QG GLU 90 - QB GLU 390 far 0 100 0 - 5.6-17.1 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 7.1-10.5 QB GLN 59 - QB GLU 390 far 0 57 0 - 7.7-17.8 QB GLU 67 - QB GLU 390 far 0 87 0 - 7.7-17.8 QB GLU 114 - QB GLU 390 far 0 68 0 - 8.0-18.1 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 8.1-17.3 HG3 MET 83 - QB GLU 90 far 0 97 0 - 8.2-9.7 HG3 MET 83 - QB GLU 390 far 0 97 0 - 9.3-17.8 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.3-11.7 HB3 GLN 64 - QB GLU 390 far 0 100 0 - 9.4-19.1 HB2 GLU 60 - QB GLU 390 far 0 93 0 - 9.4-19.0 QB GLU 67 - QB GLU 90 far 0 87 0 - 9.8-11.5 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 2.2-2.3 2.5=100 QB GLN 91 - HA GLN 391 far 0 100 0 - 4.9-15.7 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.0-9.1 HB3 LEU 87 - HA GLN 391 far 0 100 0 - 6.9-15.3 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 3.3-4.2 3.9=100 HG2 GLN 91 - HA GLN 391 far 15 100 15 - 4.3-15.4 HG3 PRO 112 - HA GLN 391 far 9 90 10 - 3.8-17.2 QB ARG 66 - HA GLN 391 far 4 76 5 - 4.0-16.5 HG LEU 87 - HA GLN 91 far 0 60 0 - 6.9-10.5 HG LEU 87 - HA GLN 391 far 0 60 0 - 7.1-14.1 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 7.6-11.4 HG LEU 84 - HA GLN 391 far 0 85 0 - 8.5-19.4 QB ARG 66 - HA GLN 91 far 0 76 0 - 8.8-11.1 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 11 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.3 2.5=100 HA PHE 92 + QB GLN 91 OK 75 76 100 99 3.6-4.6 5.6=69, ~413=42, ~420=41, ~1158=35...(11) HA PHE 92 - QB GLN 391 far 11 76 15 - 2.7-12.9 HA GLN 59 - QB GLN 391 far 9 93 10 - 3.8-15.8 HA GLN 91 - QB GLN 391 poor 5 100 25 22 4.9-15.7 3219/3218=9, 1405/2.5=6, 108/6.0=4, 1407/2.5=3 HA PRO 112 - QB GLN 391 far 0 97 0 - 6.0-14.1 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.7-8.4 HA ARG 46 - QB GLN 91 far 0 97 0 - 6.7-12.8 HA GLN 82 - QB GLN 391 far 0 89 0 - 8.6-17.1 HA GLN 59 - QB GLN 91 far 0 93 0 - 8.6-10.8 HB3 SER 111 - QB GLN 391 far 0 73 0 - 8.7-18.6 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 2.1-2.2 2.5=100 QB ARG 66 - QB GLN 391 poor 7 76 45 20 2.3-13.4 6.3/3218=5, 3210/2.5=5, 6.3/3217=5, ~3222=4 HG3 PRO 112 - QB GLN 391 far 5 90 5 - 4.2-14.4 HG2 GLN 91 - QB GLN 391 far 3 100 3 - 3.9-12.3 HG LEU 87 - QB GLN 91 far 0 60 0 - 4.4-7.8 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 5.7-9.5 QB ARG 66 - QB GLN 91 far 0 76 0 - 5.9-8.4 HG LEU 87 - QB GLN 391 far 0 60 0 - 6.0-10.7 HG LEU 84 - QB GLN 391 far 0 85 0 - 6.2-15.4 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 92 - HA PHE 392 far 0 100 0 - 4.6-12.2 HD2 ARG 66 - HA PHE 392 far 0 95 0 - 5.5-16.6 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 8.3-11.5 HB2 CYS 49 - HA PHE 92 far 0 81 0 - 9.4-13.5 HA CYS 69 - HA PHE 92 far 0 93 0 - 9.9-13.0 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 2.4-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 55 95 70 83 2.6-4.8 3744/3185=32, 108/2.4=27, 685/1.8=20, 3746/3238=19...(10) HA GLN 91 - HB2 PHE 392 poor 11 76 35 42 3.0-15.9 ~1149=30, 2394/8286=8, 108/2.5=6, 1861/437=2 HA PHE 92 - HB2 PHE 392 far 5 100 5 - 4.6-12.2 HA PRO 112 - HB2 PHE 392 far 2 95 3 - 4.7-13.2 HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.0-5.8 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 6.4-17.3 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 7.5-10.5 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 15 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLU 113 - HA LEU 393 far 5 96 5 - 4.1-19.5 HB3 GLN 101 - HA LEU 93 far 4 83 5 - 3.4-8.5 HG LEU 118 - HA LEU 393 far 0 100 0 - 4.6-18.4 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 4.9-15.3 HB2 LEU 93 - HA LEU 393 far 0 100 0 - 5.5-21.0 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 5.6-9.1 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.0-9.3 HB3 GLN 101 - HA LEU 393 far 0 83 0 - 7.5-21.5 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.1-10.4 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.7-12.8 HG LEU 122 - HA LEU 393 far 0 100 0 - 8.8-19.9 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.9-12.3 HB2 LEU 65 - HA LEU 393 far 0 90 0 - 9.3-15.9 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.1-3.6 874=92, 2.1/881=82, 3285/2.9=44, ~3271=37...(15) HB2 GLU 113 - HA LEU 393 far 6 83 8 - 3.5-19.0 HB2 PRO 109 - HA LEU 393 far 0 99 0 - 4.7-20.2 HB2 PRO 109 - HA LEU 93 far 0 99 0 - 6.0-10.7 HG LEU 93 - HA LEU 393 far 0 100 0 - 7.5-20.7 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 8.2-18.9 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.5-11.3 HB3 PRO 98 - HA LEU 393 far 0 99 0 - 9.2-24.8 QB ARG 123 - HA LEU 393 far 0 76 0 - 9.4-19.9 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-4.0 3.9=100 HB3 LEU 96 - HA LEU 93 far 7 92 8 - 3.5-7.2 QD1 LEU 118 - HA LEU 393 far 5 100 5 - 4.0-17.2 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 4.9-9.6 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.0-8.2 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 5.1-16.2 QD1 LEU 93 - HA LEU 393 far 0 100 0 - 6.1-18.0 HB3 LEU 96 - HA LEU 393 far 0 92 0 - 6.2-17.0 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.4-8.9 QG1 VAL 88 - HA LEU 393 far 0 63 0 - 6.6-12.1 Violated in 1 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.6-2.3 881=100, 2.1/389=51, 3318/3332=43, 3294/2.9=39...(17) QD2 LEU 93 - HA LEU 393 far 0 100 0 - 4.6-17.0 QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.5-8.0 QD1 LEU 89 - HA LEU 393 far 0 87 0 - 6.3-18.1 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HA2 GLY 94 - HB2 LEU 93 poor 20 100 20 - 4.2-5.5 HA2 GLY 94 - HB2 LEU 393 far 5 100 5 - 4.4-22.0 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 5.2-16.6 HA LEU 93 - HB2 LEU 393 far 0 100 0 - 5.5-21.0 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB2 LEU 393 far 6 83 8 - 1.7-21.2 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 4.5-22.0 HG LEU 93 - HB2 LEU 393 far 0 100 0 - 6.4-22.4 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 7.1-10.3 HB3 PRO 98 - HB2 LEU 393 far 0 99 0 - 9.8-27.3 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 1.9-3.1 3.1=100 QD1 LEU 93 - HB2 LEU 393 far 0 100 0 - 4.4-19.8 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 5.0-18.8 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 5.3-18.2 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 5.7-13.3 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 6.0-10.4 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 6.3-8.8 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.3-8.6 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.5-8.5 HB3 LEU 96 - HB2 LEU 393 far 0 92 0 - 6.5-19.4 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 QD2 LEU 93 - HB2 LEU 393 far 3 100 3 - 3.4-18.4 QD1 LEU 89 - HB2 LEU 393 far 2 87 3 - 3.9-19.2 QD1 LEU 89 - HB2 LEU 93 far 2 87 3 - 4.2-7.8 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 95 - HA ALA 395 lone 4 100 33 12 1.9-10.2 8163/2.9=5, 400=3, ~8163=3, 8167/5.3=1 QG ARG 48 - HA ALA 95 far 0 99 0 - 6.9-12.6 QG ARG 48 - HA ALA 395 far 0 99 0 - 8.6-18.6 QG ARG 66 - HA ALA 395 far 0 81 0 - 9.6-18.8 QG ARG 66 - HA ALA 95 far 0 81 0 - 9.7-16.2 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 3 100 25 11 1.9-10.2 3.0/8163=4, 399=3, ~8163=2, ~399=1 HA LEU 87 - QB ALA 95 far 0 100 0 - 8.5-11.0 HA LEU 87 - QB ALA 395 far 0 100 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 9 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 12 71 18 - 2.6-5.7 QG GLN 105 - HA PRO 98 far 0 100 0 - 6.3-8.8 HB2 PRO 58 - HA PRO 398 far 0 99 0 - 6.5-18.1 QG GLN 105 - HA PRO 398 far 0 100 0 - 8.1-22.8 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 9.1-13.4 HG2 GLN 101 - HA PRO 398 far 0 71 0 - 9.2-22.6 HB2 PRO 98 - HA PRO 398 far 0 100 0 - 9.4-27.1 HG2 GLU 114 - HA PRO 398 far 0 98 0 - 9.5-25.7 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 17 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 104 - HA PRO 398 far 0 76 0 - 4.1-21.0 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 4.2-22.6 QB ARG 123 - HA PRO 398 far 0 92 0 - 4.3-20.9 QB GLU 54 - HA PRO 398 far 0 60 0 - 5.2-19.1 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 6.6-22.4 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.9-8.5 HG LEU 93 - HA PRO 398 far 0 99 0 - 7.5-25.3 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.7-9.9 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.0-11.5 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.3-13.0 QB ARG 123 - HA PRO 98 far 0 92 0 - 8.6-12.6 HB2 GLU 113 - HA PRO 398 far 0 63 0 - 8.8-26.0 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 8.9-15.4 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 9.1-27.1 HB3 PRO 126 - HA PRO 398 far 0 99 0 - 9.8-26.7 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HA ALA 116 - HA PRO 398 far 0 65 0 - 6.8-18.7 HD2 PRO 98 - HA PRO 398 far 0 100 0 - 8.0-24.9 HA ALA 116 - HA PRO 98 far 0 65 0 - 9.7-14.4 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 8 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 - 3.9-5.7 HA ARG 103 - HB2 PRO 398 far 2 81 3 - 3.5-26.2 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 6.1-7.5 HA GLU 99 - HB2 PRO 398 far 0 97 0 - 6.3-25.7 HA ALA 102 - HB2 PRO 398 far 0 60 0 - 7.2-27.9 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 8.4-10.9 HA PRO 98 - HB2 PRO 398 far 0 100 0 - 9.4-27.1 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 17 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 - 2.7-21.6 HB2 ARG 103 - HB2 PRO 398 far 2 99 3 - 2.5-23.4 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 4.2-20.0 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 5.2-22.2 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 7.2-26.2 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.6-20.7 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.1-12.5 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.4-10.2 HB2 PRO 109 - HB2 PRO 398 far 0 100 0 - 8.7-24.1 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 8.7-16.6 HB2 GLU 53 - HB2 PRO 398 far 0 92 0 - 8.7-23.9 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 9.0-13.7 HG LEU 93 - HB2 PRO 398 far 0 99 0 - 9.2-26.3 HB3 PRO 98 - HB2 PRO 398 far 0 100 0 - 9.8-28.4 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.9-12.2 HB2 GLU 113 - HB2 PRO 398 far 0 63 0 - 9.9-28.1 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 HA ALA 116 - HB2 PRO 398 far 0 65 0 - 8.6-20.5 HD2 PRO 98 - HB2 PRO 398 far 0 100 0 - 8.7-26.5 Violated in 0 structures by 0.00 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 16 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 - HB3 PRO 98 far 15 97 15 - 3.8-5.7 HA PRO 98 - HB VAL 404 far 0 74 0 - 4.1-21.0 HA ARG 103 - HB3 PRO 398 far 0 81 0 - 4.3-26.2 HA ALA 102 - HB VAL 104 far 0 37 0 - 4.6-7.4 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.8-6.6 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 5.9-7.7 HA GLU 99 - HB3 PRO 398 far 0 97 0 - 6.6-25.6 HA ALA 102 - HB3 PRO 398 far 0 60 0 - 7.7-28.1 HA PRO 98 - HB VAL 104 far 0 74 0 - 7.7-9.9 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 8.0-10.2 HA ALA 102 - HB VAL 404 far 0 37 0 - 8.1-23.1 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.3-10.7 HA GLU 99 - HB VAL 404 far 0 69 0 - 8.8-20.9 HA PRO 98 - HB3 PRO 398 far 0 100 0 - 9.1-27.1 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 17 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB VAL 404 far 1 45 3 - 3.1-18.0 QG GLN 105 - HB VAL 104 far 0 74 0 - 3.5-6.7 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 4.2-7.9 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 4.9-7.1 HB2 PRO 98 - HB VAL 404 far 0 74 0 - 5.2-22.2 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 5.2-8.0 HG2 GLU 114 - HB VAL 404 far 0 70 0 - 6.5-22.0 QG GLN 105 - HB3 PRO 398 far 0 100 0 - 7.0-24.0 QG GLN 105 - HB VAL 404 far 0 74 0 - 7.3-20.1 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 7.3-19.7 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 7.4-13.2 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 8.1-11.1 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 8.1-10.9 HG2 GLN 101 - HB3 PRO 398 far 0 71 0 - 9.3-24.2 HB2 PRO 98 - HB3 PRO 398 far 0 100 0 - 9.8-28.4 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 9.9-12.2 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 poor 14 41 35 - 2.9-7.5 HD2 PRO 98 - HB VAL 404 far 4 74 5 - 3.7-19.2 HA ALA 116 - HB VAL 404 far 0 41 0 - 6.2-13.9 HA ALA 116 - HB3 PRO 398 far 0 65 0 - 8.1-20.5 HD2 PRO 98 - HB3 PRO 398 far 0 100 0 - 8.8-26.6 Violated in 0 structures by 0.00 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 20 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 GLU 125 - HA GLU 99 far 9 95 10 - 2.1-13.8 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.2-6.7 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.5-8.5 QG PRO 126 - HA GLU 99 far 0 78 0 - 5.7-14.7 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 6.0-8.5 QB GLU 54 - HA GLU 399 far 0 63 0 - 6.2-18.5 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.6-7.0 QG PRO 126 - HA GLU 399 far 0 78 0 - 7.0-22.0 QB GLU 54 - HA GLU 99 far 0 63 0 - 7.0-10.4 HB3 PRO 97 - HA GLU 399 far 0 97 0 - 7.8-20.1 HB2 GLU 125 - HA GLU 399 far 0 95 0 - 8.1-21.9 QB GLU 99 - HA GLU 399 far 0 100 0 - 8.5-18.7 HB3 PRO 58 - HA PHE 350 far 0 45 0 - 8.8-16.8 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 8.9-16.2 HB3 PRO 58 - HA PHE 50 far 0 45 0 - 9.1-13.5 HB2 GLN 101 - HA GLU 399 far 0 97 0 - 9.2-21.8 HB2 GLN 101 - HA PHE 50 far 0 79 0 - 9.3-17.1 HB2 GLU 113 - HA PHE 350 far 0 45 0 - 9.5-23.9 HG3 GLN 101 - HA GLU 399 far 0 99 0 - 9.6-22.1 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 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 50 far 0 72 0 - 5.3-10.1 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 5.6-17.8 HG3 GLU 60 - HA PHE 350 far 0 72 0 - 6.2-18.2 QG GLU 99 - HA GLU 399 far 0 100 0 - 7.9-17.5 HB VAL 88 - HA PHE 50 far 0 74 0 - 8.4-13.5 HB2 PRO 126 - HA GLU 399 far 0 68 0 - 8.6-24.9 Violated in 1 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 3.9-4.9 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.6 HA PRO 98 - QB GLU 399 far 0 97 0 - 5.8-20.5 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 6.1-17.4 HA ALA 102 - HB2 GLU 413 far 0 43 0 - 7.5-25.6 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.7-8.4 HA ALA 102 - QB GLU 399 far 0 85 0 - 8.2-21.7 HA GLU 99 - QB GLU 399 far 0 100 0 - 8.5-18.7 HA PRO 98 - HB2 GLU 413 far 0 54 0 - 8.8-26.0 HA PHE 50 - HB2 GLU 413 far 0 54 0 - 9.5-23.9 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 8 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 4.6-15.1 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 5.3-19.1 HB2 PRO 126 - QB GLU 399 far 0 68 0 - 6.2-20.2 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 6.6-11.5 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 7.2-15.6 QG GLU 99 - QB GLU 399 far 0 100 0 - 7.5-14.1 HB2 LEU 87 - HB2 GLU 413 far 0 53 0 - 9.9-19.3 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 2.3-2.6 3.0=100 HG2 ARG 103 + HA ILE 100 OK 67 87 78 99 1.8-5.1 3548=71, 1.8/3549=54, 2.9/3455=50, 235/238=32...(19) HG2 ARG 123 - HA ILE 100 poor 20 99 20 - 3.3-9.7 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 7.0-11.7 HG2 ARG 123 - HA ILE 400 far 0 99 0 - 8.2-18.0 HB ILE 100 - HA ILE 400 far 0 100 0 - 8.6-16.0 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.0-2.4 3.2=90, 1674/3.0=37, 1611/3.9=34, 4.4/474=26...(27) QD1 ILE 100 + HA ILE 100 OK 26 83 33 98 3.2-4.2 3.0/1617=46, 4.2=41, 631/3.0=39, 3488/3.0=26...(20) QQG VAL 104 - HA ILE 100 far 6 63 10 - 3.2-4.9 QD2 LEU 118 - HA ILE 400 far 2 92 3 - 3.4-15.9 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.8-8.3 QD1 ILE 100 - HA ILE 400 far 0 83 0 - 6.6-11.6 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 7.1-9.6 QQG VAL 104 - HA ILE 400 far 0 63 0 - 7.6-14.7 QG2 ILE 100 - HA ILE 400 far 0 100 0 - 7.9-12.7 HB3 LEU 96 - HA ILE 400 far 0 83 0 - 8.6-16.0 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 4.23 A increased from 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.4-4.2 3.9=100 HB3 LEU 122 - HA ILE 100 poor 19 99 35 54 2.6-7.4 3.1/4005=42, 3.1/425=13, ~3994=4, ~431=2 HG12 ILE 100 - HA ILE 400 far 0 100 0 - 7.4-16.3 HB3 LEU 122 - HA ILE 400 far 0 99 0 - 7.5-18.3 Violated in 1 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.95 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 3.4-3.9 3.9=100 HG13 ILE 100 - HA ILE 400 far 0 100 0 - 7.2-15.9 Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 4 out of 10 assignments used, quality = 0.94: QG2 ILE 100 + HA ILE 100 OK 82 83 100 100 2.0-2.4 3.2=90, 1674/3.0=31, 1611/3.9=28, 4.4/474=26...(26) QD1 LEU 122 + HA ILE 100 OK 34 97 58 61 1.8-4.4 4005=26, 4007/3551=14, 3994/238=10, 3543/3455=8...(12) * QD1 ILE 100 + HA ILE 100 OK 32 100 33 99 3.2-4.2 631/3.0=47, 3.0/1617=46, 4.2=41, 3488/3.0=31...(20) QD2 LEU 122 + HA ILE 100 OK 29 96 58 53 1.7-5.7 2.1/4005=26, 4008/3551=14, 4038/3548=7, 3543/3455=6...(8) QQG VAL 104 - HA ILE 100 far 10 99 10 - 3.2-4.9 QD1 LEU 122 - HA ILE 400 far 0 97 0 - 4.7-15.2 QD2 LEU 122 - HA ILE 400 far 0 96 0 - 4.8-14.5 QD1 ILE 100 - HA ILE 400 far 0 100 0 - 6.6-11.6 QQG VAL 104 - HA ILE 400 far 0 99 0 - 7.6-14.7 QG2 ILE 100 - HA ILE 400 far 0 83 0 - 7.9-12.7 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.6 3.0=100 HA ILE 100 - HB ILE 400 far 0 100 0 - 8.6-16.0 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 81 83 100 97 2.1-2.7 3.2=78, ~1611=27, 3472/3464=19, 3488/3495=19...(17) QQG VAL 104 - HB ILE 100 poor 11 63 35 51 2.4-4.3 3591/3463=13, 3592/3464=12, ~737=10, 3501/3460=9...(9) QD2 LEU 118 - HB ILE 400 far 5 92 5 - 1.9-14.3 HB3 LEU 96 - HB ILE 100 far 4 83 5 - 3.5-6.2 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 4.8-10.0 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 6.3-8.5 HB3 LEU 96 - HB ILE 400 far 0 83 0 - 6.5-14.0 QQG VAL 104 - HB ILE 400 far 0 63 0 - 6.6-13.1 QG2 ILE 100 - HB ILE 400 far 0 100 0 - 6.9-11.4 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.6 2.9=100 HB3 LEU 122 - HB ILE 100 far 2 99 3 - 3.4-7.6 HG12 ILE 100 - HB ILE 400 far 0 100 0 - 5.5-14.2 HB3 LEU 122 - HB ILE 400 far 0 99 0 - 7.5-16.6 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 2.6-3.0 2.9=100 HG13 ILE 100 - HB ILE 400 far 0 100 0 - 5.4-14.1 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 98 100 100 98 2.1-2.7 631=85, ~1611=27, 3472/3464=23, 3488/3495=22...(17) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QQG VAL 104 + HB ILE 100 OK 22 99 35 64 2.4-4.3 3591/3463=20, 3592/3464=19, 3501/3460=11, ~737=10...(11) QD2 LEU 122 - HB ILE 100 poor 13 96 53 26 2.3-6.4 ~4005=12, 425/3.0=7, 3050=5, ~425=4 QD1 LEU 122 - HB ILE 100 poor 10 97 43 25 2.3-4.6 4005/3.0=20, 2.1/3050=3, ~425=3 QD1 LEU 122 - HB ILE 400 far 0 97 0 - 4.6-13.9 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 4.8-10.0 QD2 LEU 122 - HB ILE 400 far 0 96 0 - 5.3-14.1 QQG VAL 104 - HB ILE 400 far 0 99 0 - 6.6-13.1 QG2 ILE 100 - HB ILE 400 far 0 83 0 - 6.9-11.4 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 11 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 99 100 100 100 2.0-3.5 4089=62, 1.8/656=59, 4105/2.9=30, 4104/3.6=26...(27) HB3 PRO 97 - HA GLN 401 far 0 78 0 - 4.9-18.4 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 5.1-10.0 HG3 GLN 101 - HA GLN 401 far 0 100 0 - 5.5-19.1 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 5.8-13.8 QB GLU 99 - HA GLN 101 far 0 97 0 - 6.7-7.4 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.1-7.7 HB2 GLN 101 - HA GLN 401 far 0 100 0 - 7.4-19.6 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 8.2-16.1 QB GLU 99 - HA GLN 401 far 0 97 0 - 8.5-18.0 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 7 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.1-3.3 656=97, 1.8/4089=68, 4109/2.9=39, 3503/3331=37...(26) HB2 PRO 58 - HA GLN 401 far 0 63 0 - 5.7-14.5 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 5.8-8.7 QG GLU 99 - HA GLN 101 far 0 65 0 - 5.9-6.2 HG2 GLU 114 - HA GLN 401 far 0 71 0 - 6.6-20.8 HG2 GLN 101 - HA GLN 401 far 0 98 0 - 6.8-19.7 QG GLU 99 - HA GLN 401 far 0 65 0 - 7.5-16.3 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 2.4-3.0 3.0=100 HA GLN 101 - HB2 GLN 401 far 0 100 0 - 7.4-19.6 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 8.2-16.1 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 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 0 49 0 - 4.7-12.9 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.8-5.4 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 5.1-17.8 QG GLU 99 - HB2 GLN 401 far 0 65 0 - 5.5-16.4 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 5.9-15.2 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 7.0-9.5 HG2 GLU 114 - HB2 GLN 401 far 0 71 0 - 8.4-23.0 HG2 GLN 101 - HB2 GLN 401 far 0 98 0 - 8.7-19.9 HG3 GLU 60 - HB2 GLN 101 far 0 97 0 - 9.0-14.6 HG2 GLN 101 - HB2 GLU 125 far 0 80 0 - 9.8-18.6 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 - 5.6-22.6 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 7.5-11.5 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 poor 8 60 40 34 2.1-4.2 2.3/1796=13, 484/2.9=12, 3448=9, 3438/5.3=6 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.9-4.6 HA PRO 98 - QB ALA 402 far 0 60 0 - 7.8-22.8 HA GLU 99 - QB ALA 402 far 0 85 0 - 8.7-21.9 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 3.18 A increased from 2.99 A): 1 out of 19 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 98 - HA ARG 403 far 0 99 0 - 4.3-26.2 QB GLN 82 - HA LEU 86 far 0 69 0 - 4.4-8.3 HB2 GLU 113 - HA LEU 386 far 0 49 0 - 4.7-19.5 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 5.7-18.2 HG LEU 93 - HA LEU 86 far 0 69 0 - 6.3-11.7 QB ARG 123 - HA ARG 403 far 0 78 0 - 6.4-22.3 QB GLN 82 - HA LEU 386 far 0 69 0 - 7.2-19.0 QB ARG 123 - HA ARG 103 far 0 78 0 - 7.6-10.7 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 8.0-10.2 QG PRO 75 - HA LEU 386 far 0 65 0 - 8.2-19.4 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.3-11.9 QB ARG 70 - HA LEU 386 far 0 55 0 - 8.6-16.4 HB2 PRO 109 - HA ARG 403 far 0 100 0 - 8.7-26.0 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 8.8-16.1 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.0-11.4 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.2-12.2 QB ARG 70 - HA LEU 86 far 0 55 0 - 9.8-11.9 HB3 PRO 126 - HA ARG 403 far 0 93 0 - 9.9-28.7 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 22 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 125 - HA ARG 103 far 2 83 3 - 3.5-14.0 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 4.1-15.9 HG LEU 122 - HA ARG 103 far 0 85 0 - 5.6-8.7 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 5.7-16.0 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 5.8-9.3 HB3 GLU 113 - HA LEU 386 far 0 69 0 - 5.8-20.7 HB3 GLU 81 - HA LEU 386 far 0 43 0 - 5.9-19.2 HB3 GLU 125 - HA ARG 403 far 0 83 0 - 7.0-24.8 HG LEU 118 - HA ARG 403 far 0 85 0 - 7.9-23.1 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 8.0-10.7 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.1-9.7 HB2 ARG 124 - HA ARG 403 far 0 87 0 - 8.2-28.5 HB3 PRO 109 - HA LEU 386 far 0 34 0 - 8.9-22.6 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 9.0-11.0 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 9.4-12.6 QB ALA 61 - HA LEU 386 far 0 47 0 - 9.5-13.8 HB2 LEU 93 - HA LEU 386 far 0 58 0 - 9.5-22.1 QB ALA 61 - HA LEU 86 far 0 47 0 - 9.5-12.9 HG LEU 122 - HA ARG 403 far 0 85 0 - 9.6-21.5 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 9.7-13.7 HB3 GLU 113 - HA ARG 403 far 0 100 0 - 9.8-24.9 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 9 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-4.1 3552=99, 2.5/3544=65, 3560/3.0=41, 2.5/3545=40...(16) QD ARG 124 - HA ARG 403 far 0 76 0 - 5.3-25.4 QD ARG 124 - HA ARG 103 far 0 76 0 - 6.5-15.6 HA LEU 73 - HA LEU 86 far 0 65 0 - 8.4-11.6 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.5-13.2 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.3-11.0 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 9.5-12.4 HD2 ARG 70 - HA LEU 386 far 0 57 0 - 9.8-21.0 HD2 ARG 70 - HA LEU 86 far 0 57 0 - 9.8-15.2 Violated in 3 structures by 0.03 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 403 far 2 97 3 - 4.0-21.4 HA PRO 98 - HB2 ARG 403 far 0 81 0 - 4.2-22.6 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.1-9.0 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 6.9-8.5 HA2 GLY 57 - HB2 ARG 103 far 0 68 0 - 9.6-15.1 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; 2.75 A increased from 2.59 A): 1 out of 7 assignments used, quality = 0.96: * HG2 ARG 103 + HB2 ARG 103 OK 96 100 100 96 2.3-2.8 2.9=82, 235/3568=27, 3545/3.0=17, ~3544=16...(12) HB2 LEU 122 - HB2 ARG 103 poor 14 92 25 61 2.3-6.2 3.1/3543=15, 3.1/3543=11, 568/1.8=9, ~4008=8...(14) HB ILE 100 - HB2 ARG 103 far 0 87 0 - 3.4-6.4 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 4.7-11.1 HG2 ARG 123 - HB2 ARG 403 far 0 97 0 - 8.6-20.6 HB2 LEU 122 - HB2 ARG 403 far 0 92 0 - 9.0-22.1 HB ILE 100 - HB2 ARG 403 far 0 87 0 - 9.8-17.5 Violated in 2 structures by 0.01 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 1.9-3.3 3.3=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 6.3-13.3 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.8-9.5 QD ARG 124 - HB2 ARG 403 far 0 76 0 - 7.6-23.1 HD3 PRO 97 - HB2 ARG 403 far 0 99 0 - 7.8-16.7 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 GLN 101 - HA VAL 404 far 2 92 3 - 3.1-21.1 HB3 PRO 98 - HA VAL 404 far 2 76 3 - 2.4-23.1 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 4.6-7.6 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.3-8.2 HB2 PRO 109 - HA VAL 404 far 0 71 0 - 7.5-23.3 QB ARG 123 - HA VAL 104 far 0 99 0 - 7.6-9.9 QB ARG 123 - HA VAL 404 far 0 99 0 - 8.9-20.4 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 2.0-2.6 2.3=100 QD1 LEU 122 + HA VAL 104 OK 40 100 85 48 1.7-4.6 726/3.0=16, 3994/3572=11, 456/3.0=9, 4007/7.3=6...(10) QD2 LEU 122 - HA VAL 104 far 7 100 8 - 2.8-7.0 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 5.2-7.0 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 5.3-6.9 QQG VAL 104 - HA VAL 404 far 0 100 0 - 6.9-16.0 QD1 ILE 100 - HA VAL 404 far 0 99 0 - 6.9-12.9 QG2 ILE 100 - HA VAL 404 far 0 63 0 - 8.0-15.3 QD1 LEU 122 - HA VAL 404 far 0 100 0 - 9.4-17.7 QD2 LEU 122 - HA VAL 404 far 0 100 0 - 10.0-17.2 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 19 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-2.5 3.0=100 HA VAL 104 - HB3 PRO 398 far 2 74 3 - 2.4-23.1 HA3 GLY 94 - HB VAL 404 far 0 98 0 - 5.5-19.4 HD2 PRO 97 - HB3 PRO 398 far 0 53 0 - 5.5-20.8 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 5.9-10.9 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 6.1-14.5 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 6.3-11.8 HD3 PRO 58 - HB3 PRO 398 far 0 58 0 - 6.3-21.6 HA GLU 113 - HB VAL 404 far 0 100 0 - 6.5-17.2 HD2 PRO 126 - HB3 PRO 398 far 0 45 0 - 7.6-25.7 HD2 PRO 126 - HB3 PRO 98 far 0 45 0 - 7.7-19.8 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 7.7-16.4 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 7.8-9.7 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 8.1-10.9 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.1-8.7 HA GLU 113 - HB VAL 104 far 0 100 0 - 8.4-11.4 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 9.4-13.0 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 9.7-12.2 HA GLU 113 - HB3 PRO 398 far 0 74 0 - 9.8-25.5 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 24 100 63 38 1.8-5.3 726/728=14, 452/3.0=13, 4015/7.7=5, 3994/7.3=5...(6) QG2 ILE 100 - HB3 PRO 398 poor 8 39 20 - 1.6-16.8 QD1 ILE 100 - HB3 PRO 398 far 7 71 10 - 2.8-16.1 QD2 LEU 122 - HB VAL 104 far 2 100 3 - 3.1-7.6 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 3.5-18.1 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 3.8-5.5 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 4.0-17.4 QD2 LEU 122 - HB3 PRO 398 far 0 73 0 - 4.1-17.9 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 4.4-7.0 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 4.8-8.4 QQG VAL 104 - HB VAL 404 far 0 100 0 - 6.5-14.5 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 6.7-8.2 QG2 ILE 100 - HB VAL 404 far 0 63 0 - 6.7-13.9 QD1 ILE 100 - HB VAL 404 far 0 99 0 - 6.9-11.6 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.0-8.2 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 7.2-12.0 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 7.5-10.6 QD1 LEU 122 - HB VAL 404 far 0 100 0 - 7.9-16.0 QD2 LEU 122 - HB VAL 404 far 0 100 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 15 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 4 85 5 - 2.6-21.6 HG2 PRO 109 - HA GLN 105 far 2 97 3 - 3.5-6.5 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 5.1-9.6 HB2 LEU 118 - HA GLN 405 far 0 68 0 - 6.1-24.3 QB GLU 114 - HA GLN 105 far 0 85 0 - 6.5-9.0 QG PRO 126 - HA GLN 405 far 0 65 0 - 7.2-28.8 HG2 PRO 109 - HA GLN 405 far 0 97 0 - 7.3-26.3 HG3 PRO 98 - HA GLN 405 far 0 99 0 - 8.2-26.2 QB GLN 59 - HA GLN 105 far 0 92 0 - 8.4-16.0 QB GLN 105 - HA GLN 405 far 0 100 0 - 9.0-26.2 HB2 PRO 112 - HA GLN 105 far 0 100 0 - 9.3-13.2 HB3 PRO 58 - HA GLN 405 far 0 83 0 - 9.5-17.9 HB2 PRO 112 - HA GLN 405 far 0 100 0 - 9.6-19.1 HB3 PRO 58 - HA GLN 105 far 0 83 0 - 9.9-13.2 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 8 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.1-2.9 3.3=89, 1215/3.0=44, ~1216=25, 2.3/517=23...(7) HG2 GLU 114 - HA GLN 405 far 0 97 0 - 4.0-25.1 HG2 GLN 101 - HA GLN 105 far 0 68 0 - 6.6-9.3 HB2 PRO 98 - HA GLN 405 far 0 100 0 - 6.9-27.2 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 6.9-12.1 HG2 GLN 101 - HA GLN 405 far 0 68 0 - 7.2-22.9 QG GLN 105 - HA GLN 405 far 0 100 0 - 8.1-24.4 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 8.9-12.3 Violated in 0 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 33 78 60 70 3.4-3.8 4.5=31, 5.2/1216=20, 5.9/3600=14, 3606/2.1=14...(7) QA GLY 121 - QB GLN 405 far 12 100 13 - 2.5-22.1 QA GLY 127 - QB GLN 105 far 0 99 0 - 6.7-19.0 HB3 SER 111 - QB GLN 405 far 0 83 0 - 7.8-23.6 QA GLY 106 - QB GLN 405 far 0 78 0 - 8.2-25.7 HA PRO 112 - QB GLN 405 far 0 99 0 - 8.7-19.9 QA GLY 127 - QB GLN 405 far 0 99 0 - 8.9-26.6 HA PRO 112 - QB GLN 105 far 0 99 0 - 8.9-11.4 HA GLN 105 - QB GLN 405 far 0 100 0 - 9.0-26.2 HA GLN 91 - QB GLN 105 far 0 100 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 462 from c13no.peaks (2.09, 2.09, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 105 + QB GLN 105 OK 100 100 - 100 Peak 463 from c13no.peaks (2.40, 2.09, 28.70 ppm; 2.84 A): 1 out of 10 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.0 2.1=100 HG2 GLU 114 - QB GLN 405 far 0 97 0 - 5.6-23.2 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 5.8-7.9 HB2 PRO 98 - QB GLN 405 far 0 100 0 - 6.2-25.2 HG2 GLN 101 - QB GLN 405 far 0 68 0 - 8.2-21.9 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 8.4-13.2 HB2 PRO 58 - QB GLN 405 far 0 99 0 - 8.4-17.5 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 8.9-12.6 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.9-10.8 QG GLN 105 - QB GLN 405 far 0 100 0 - 9.2-22.9 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 18 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 poor 15 84 25 73 2.9-4.9 264/71=26, 3.0/2349=25, 2330=19, 3.0/2329=17...(6) QB GLN 107 - HA ARG 108 far 0 61 0 - 3.9-5.0 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 5.5-26.7 HB VAL 88 - HA ALA 61 far 0 67 0 - 6.6-10.9 QG GLU 125 - HA GLN 107 far 0 100 0 - 6.6-14.7 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.7-9.9 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.4-12.0 HG3 GLU 114 - HA GLN 407 far 0 60 0 - 8.4-28.0 HB VAL 119 - HA GLN 107 far 0 60 0 - 8.9-12.2 HG3 GLU 114 - HA ALA 361 far 0 54 0 - 9.0-19.0 HB VAL 88 - HA ALA 361 far 0 67 0 - 9.1-13.6 HB VAL 119 - HA ARG 108 far 0 30 0 - 9.3-13.9 HG2 PRO 97 - HA GLN 407 far 0 92 0 - 9.7-21.6 HG2 PRO 97 - HA ALA 61 far 0 85 0 - 9.8-12.5 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.9-12.5 HB2 GLN 64 - HA ALA 361 far 0 84 0 - 10.0-14.8 HB2 LEU 87 - HA ALA 361 far 0 57 0 - 10.0-15.4 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 7 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.4 3.4=100 QG GLN 107 - HA ARG 108 far 0 61 0 - 4.3-6.5 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 4.8-13.8 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 6.6-8.4 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 6.6-15.4 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 7.4-13.6 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 8.4-24.1 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 108 + QB GLN 107 OK 27 96 33 86 3.9-5.0 4.8=46, 3.8/3616=27, ~491=20, ~487=19...(10) HA LEU 122 - QB GLN 107 far 0 89 0 - 5.0-9.2 HA ARG 123 - QB GLN 107 far 0 100 0 - 7.7-12.0 HB2 SER 111 - QB GLN 107 far 0 87 0 - 8.9-10.8 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 HG2 GLU 113 - QB GLN 407 far 0 65 0 - 8.0-21.3 QG GLN 107 - QB GLN 407 far 0 100 0 - 8.9-21.2 HG3 GLN 59 - QB GLN 107 far 0 97 0 - 9.4-14.5 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 12 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 93 - HA PRO 409 far 0 99 0 - 4.2-23.4 HB VAL 104 - HA PRO 109 far 0 71 0 - 6.1-8.8 HG LEU 93 - HA PRO 109 far 0 99 0 - 6.5-10.6 HB VAL 104 - HA PRO 409 far 0 71 0 - 6.8-22.7 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 6.9-9.0 HB2 GLU 113 - HA PRO 409 far 0 68 0 - 7.2-22.3 HB3 GLU 60 - HA PRO 409 far 0 93 0 - 8.0-22.5 HB3 PRO 98 - HA PRO 409 far 0 100 0 - 8.5-26.5 HB2 PRO 109 - HA PRO 409 far 0 100 0 - 9.4-24.7 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 9.7-13.0 HB2 ARG 103 - HA PRO 409 far 0 100 0 - 9.9-26.4 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 13 assignments used, quality = 1.00: QB GLU 114 + HA PRO 109 OK 97 99 100 98 1.8-3.8 3856=65, 2.5/3867=44, 3857/553=41, 477/2.3=36...(11) * HG2 PRO 109 + HA PRO 109 OK 96 100 100 96 3.9-3.9 3.8=89, 1254/3.6=30, 1260/553=19, 6.4/3711=17...(6) QB GLN 105 - HA PRO 409 far 5 97 5 - 3.7-24.4 HB2 LEU 118 - HA PRO 109 far 0 92 0 - 4.4-7.0 QB GLU 114 - HA PRO 409 far 0 99 0 - 6.6-21.8 QB GLN 105 - HA PRO 109 far 0 97 0 - 7.4-10.0 QB GLN 59 - HA PRO 109 far 0 100 0 - 7.7-15.4 HG2 PRO 109 - HA PRO 409 far 0 100 0 - 7.9-25.3 QB GLU 85 - HA PRO 109 far 0 89 0 - 9.1-12.6 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.3-10.2 QB GLN 59 - HA PRO 409 far 0 100 0 - 9.3-16.7 HB2 GLU 60 - HA PRO 409 far 0 83 0 - 9.4-21.4 HB2 LEU 118 - HA PRO 409 far 0 92 0 - 9.8-23.8 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 - 7.4-26.7 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 - 9.4-24.7 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 3.01 A increased from 2.54 A): 2 out of 18 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HB2 PRO 109 OK 81 99 98 84 1.9-3.4 3856/2.3=33, 1282/3704=31, 3857/3702=19, ~3867=17...(11) HB2 LEU 118 - HB2 PRO 109 far 2 92 3 - 3.6-6.0 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 4.5-23.1 QB GLU 114 - HB2 PRO 409 far 0 99 0 - 4.8-20.2 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.2-8.9 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 6.4-13.6 QB GLN 105 - HB3 PRO 426 far 0 93 0 - 7.1-29.0 HG2 PRO 109 - HB2 PRO 409 far 0 100 0 - 7.6-23.7 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 7.7-15.3 HG3 PRO 98 - HB3 PRO 426 far 0 97 0 - 7.7-25.3 HB2 GLU 60 - HB2 PRO 409 far 0 83 0 - 8.1-19.5 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.1-8.8 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 8.3-22.2 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 9.0-12.6 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 9.3-20.0 HB2 LEU 118 - HB2 PRO 409 far 0 92 0 - 9.8-21.9 HB2 PRO 112 - HB2 PRO 409 far 0 99 0 - 9.9-16.8 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 - 8.1-25.0 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 6 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.3-7.0 HA GLU 113 - HA3 GLY 410 far 0 81 0 - 6.4-19.4 HA2 GLY 110 - HA3 GLY 410 far 0 100 0 - 9.6-28.4 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 9.7-12.0 HD3 PRO 112 - HA3 GLY 410 far 0 95 0 - 9.9-21.9 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 - 5.3-5.7 HB2 SER 111 - HA2 GLY 410 far 0 60 0 - 8.2-24.2 HA3 GLY 110 - HA2 GLY 410 far 0 100 0 - 9.6-28.4 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 17 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLN 59 - HA PRO 412 far 5 96 5 - 4.0-12.9 QB GLU 114 - HA PRO 112 far 0 90 0 - 4.8-5.8 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 4.9-6.9 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 5.4-11.2 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.8-10.3 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 6.1-8.8 QB GLU 85 - HA PRO 112 far 0 71 0 - 6.3-8.6 HB2 GLU 60 - HA PRO 412 far 0 63 0 - 6.6-15.5 QB GLU 114 - HA PRO 412 far 0 90 0 - 6.9-16.0 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 6.9-10.7 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 7.8-12.1 QB GLN 105 - HA PRO 412 far 0 100 0 - 8.7-19.9 QB GLU 85 - HA PRO 412 far 0 71 0 - 8.8-15.9 QB GLN 105 - HA PRO 112 far 0 100 0 - 8.9-11.4 HG2 PRO 109 - HA PRO 412 far 0 99 0 - 9.2-19.2 QB GLU 67 - HA PRO 412 far 0 73 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 112 - HA PRO 412 far 0 100 0 - 6.5-12.9 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 15 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 91 - HB2 PRO 412 far 10 97 10 - 2.9-16.4 HA PHE 92 - HB2 PRO 412 far 5 95 5 - 2.7-12.2 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 4.6-7.6 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 4.8-7.8 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 5.1-10.7 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 5.4-11.2 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 6.2-10.3 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.6-7.1 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 6.8-10.3 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 7.9-11.5 HA GLN 105 - HB2 PRO 112 far 0 99 0 - 9.3-13.2 HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 9.4-16.1 HA GLN 105 - HB2 PRO 412 far 0 99 0 - 9.6-19.1 HA GLN 82 - HB2 PRO 412 far 0 65 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.1-10.5 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 8.6-10.6 HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 489 from c13no.peaks (3.80, 3.80, 61.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 113 + HA GLU 113 OK 100 100 - 100 HA ARG 66 + HA ARG 66 OK 58 58 - 100 Peak 490 from c13no.peaks (2.02, 3.80, 61.11 ppm; 3.38 A): 1 out of 15 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 60 - HA GLU 413 far 5 96 5 - 2.5-14.8 HG LEU 93 - HA GLU 413 lone 2 83 30 7 1.3-17.7 2.1/3845=6 HG LEU 93 - HA GLU 113 far 0 83 0 - 5.5-12.3 HB2 PRO 109 - HA GLU 413 far 0 68 0 - 6.1-17.7 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 6.1-15.4 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.3-8.8 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 7.0-14.9 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.4-7.9 HB2 GLU 113 - HA GLU 413 far 0 100 0 - 7.5-16.1 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 8.5-14.3 QB GLN 82 - HA ARG 66 far 0 44 0 - 8.7-13.1 HB3 PRO 98 - HA GLU 413 far 0 63 0 - 9.8-25.5 HG LEU 68 - HA ARG 366 far 0 37 0 - 9.9-17.3 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 1 out of 10 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.3 1431=100, 1.8/1429=63, 1267/2.9=45, ~1266=28...(14) HG3 GLU 67 - HA ARG 66 far 0 26 0 - 5.2-7.6 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 6.6-11.8 HB2 MET 83 - HA ARG 66 far 0 57 0 - 6.6-10.4 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 6.6-14.3 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 7.0-10.1 HB2 MET 83 - HA ARG 366 far 0 57 0 - 7.8-13.6 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 7.8-15.5 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 8.1-11.0 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 8.4-13.7 Violated in 5 structures by 0.01 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 2.2-3.2 1429=100, 1.8/1431=82, 1266/2.9=50, ~1267=34...(17) HG3 GLN 59 - HA GLU 113 poor 7 90 25 29 3.6-8.3 2205/3842=19, 2207/3837=9, 3.5/866=4 QB GLU 90 - HA ARG 366 far 3 56 5 - 3.7-15.4 HG3 GLN 64 - HA GLU 413 far 0 89 0 - 4.7-15.6 QB GLU 90 - HA GLU 413 far 0 99 0 - 5.9-18.2 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 6.2-11.7 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 6.6-12.2 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.9-8.9 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.2-9.6 QB GLU 90 - HA ARG 66 far 0 56 0 - 7.3-9.3 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 7.4-16.1 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 7.4-14.6 QG GLN 82 - HA ARG 66 far 0 41 0 - 8.4-12.7 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 8.6-13.6 QG GLN 107 - HA GLU 113 far 0 65 0 - 9.8-11.9 HG3 GLN 59 - HA ARG 366 far 0 47 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 27 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.7-3.0 3.0=100 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 4.5-16.7 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.4-6.2 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-6.4 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 5.6-12.2 HA3 GLY 94 - HB2 GLU 413 far 0 97 0 - 5.6-22.7 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 6.1-15.4 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 6.2-22.9 HA VAL 104 - QB GLU 399 far 0 59 0 - 6.3-18.2 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 6.3-11.3 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 6.5-7.4 HD2 PRO 126 - QB GLU 399 far 0 36 0 - 7.0-18.4 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 7.1-9.5 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 7.3-12.6 HA GLU 113 - HB2 GLU 413 far 0 100 0 - 7.5-16.1 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 8.1-15.8 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 8.5-14.3 HD2 PRO 97 - QB GLU 399 far 0 42 0 - 8.5-15.3 HA VAL 104 - QB GLU 99 far 0 59 0 - 8.8-9.9 HA VAL 104 - HB2 GLU 413 far 0 100 0 - 8.9-21.4 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 9.0-18.1 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 9.0-13.7 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 9.4-19.7 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 9.4-12.5 HD3 PRO 58 - HB2 GLU 113 far 0 89 0 - 9.7-15.2 HA3 GLY 94 - QB GLU 399 far 0 54 0 - 9.9-20.9 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 3.01 A increased from 2.83 A): 2 out of 14 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.3-3.0 2.9=100 HG3 GLU 67 - HB2 GLU 381 far 1 31 3 - 3.4-22.5 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.2-9.3 HB2 MET 83 - HB2 GLU 381 far 0 66 0 - 7.2-16.5 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.3-16.9 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 7.4-23.1 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 8.1-13.7 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 8.5-11.9 HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 8.8-21.0 HG3 GLU 67 - HB2 GLU 81 far 0 31 0 - 8.8-21.3 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 9.5-13.9 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 9.7-13.9 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 20 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 64 - HB2 GLU 413 far 2 89 3 - 3.4-18.4 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 3.8-19.3 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.5-7.3 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 5.6-11.2 QG GLN 107 - QB GLU 399 far 0 31 0 - 6.1-16.9 QB GLU 90 - HB2 GLU 413 far 0 99 0 - 6.9-19.3 QB GLU 90 - HB2 GLU 381 far 0 65 0 - 7.1-19.4 HG3 GLN 71 - HB2 GLU 381 far 0 55 0 - 7.6-21.8 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.7-17.3 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 7.9-12.9 HG3 GLN 64 - HB2 GLU 113 far 0 89 0 - 8.6-18.3 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 9.5-14.7 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 9.5-12.4 QG GLN 107 - HB2 GLU 413 far 0 65 0 - 9.5-20.6 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 9.5-14.8 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 9.6-21.4 QG GLN 82 - HB2 GLU 413 far 0 83 0 - 9.7-22.5 QG GLN 107 - QB GLU 99 far 0 31 0 - 9.8-12.7 HG3 GLN 64 - HB2 GLU 381 far 0 53 0 - 9.8-23.0 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.23 A): 1 out of 22 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.5-3.2 1446=80, 1.8/504=49, 3864/3.0=41, 3865/3.6=27...(9) HG2 PRO 58 - HA TYR 352 far 0 65 0 - 5.0-14.3 QG GLU 54 - HA TYR 52 far 0 67 0 - 5.6-7.3 QB GLN 107 - HA GLU 414 far 0 60 0 - 5.7-21.4 QB GLN 107 - HA GLU 114 far 0 60 0 - 5.7-7.0 HB2 LEU 89 - HA GLU 414 far 0 100 0 - 5.8-19.6 HB VAL 119 - HA GLU 414 far 0 100 0 - 5.9-15.1 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 6.0-9.5 HB VAL 119 - HA TYR 352 far 0 69 0 - 6.4-15.4 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.9-9.0 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.1-8.9 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 7.1-13.0 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 7.4-10.8 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.6-10.7 HB VAL 119 - HA TYR 52 far 0 69 0 - 7.6-11.5 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.2-11.5 HG3 GLU 114 - HA GLU 414 far 0 100 0 - 8.3-21.3 QG GLU 54 - HA TYR 352 far 0 67 0 - 8.9-16.5 HB2 GLN 64 - HA GLU 414 far 0 95 0 - 9.6-20.6 HG2 PRO 97 - HA GLU 414 far 0 93 0 - 9.7-20.1 HG3 GLU 85 - HA GLU 414 far 0 97 0 - 10.0-23.8 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 10.0-16.0 Violated in 1 structures by 0.01 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 30 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.2-2.3 2.5=100 QB GLN 105 - HA GLU 414 far 8 85 10 - 3.4-21.5 HB2 LEU 118 - HA GLU 114 far 5 99 5 - 3.3-6.9 HG2 PRO 109 - HA GLU 414 far 2 99 3 - 3.6-21.3 HB2 GLU 60 - HA TYR 352 far 2 61 3 - 3.5-13.7 HB2 GLU 60 - HA TYR 52 far 2 61 3 - 3.7-6.2 QB GLN 59 - HA TYR 352 lone 0 68 33 1 1.7-15.2 QB GLN 59 - HA GLU 114 far 0 100 0 - 3.8-12.0 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 5.0-18.1 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 5.8-7.2 HB2 LEU 118 - HA GLU 414 far 0 99 0 - 5.9-20.0 QB GLU 114 - HA GLU 414 far 0 100 0 - 6.6-18.8 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.7-7.9 QB GLN 59 - HA GLU 414 far 0 100 0 - 6.9-12.2 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.1-8.1 QB GLN 59 - HA TYR 52 far 0 68 0 - 7.1-8.3 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 7.5-10.1 QG GLU 90 - HA GLU 414 far 0 68 0 - 8.2-21.6 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 8.4-15.2 HG3 PRO 98 - HA GLU 414 far 0 96 0 - 9.1-26.7 HG3 PRO 98 - HA TYR 52 far 0 61 0 - 9.2-13.3 QB GLU 85 - HA GLU 114 far 0 98 0 - 9.4-12.4 HG3 PRO 98 - HA TYR 352 far 0 61 0 - 9.5-22.1 QB GLN 105 - HA GLU 114 far 0 85 0 - 9.6-12.5 QB GLU 85 - HA GLU 414 far 0 98 0 - 9.6-20.2 HB3 GLN 64 - HA GLU 414 far 0 65 0 - 9.7-21.8 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 9.8-15.7 HB2 GLU 60 - HA GLU 114 far 0 96 0 - 9.8-16.1 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 9.8-17.1 QB GLU 114 - HA TYR 352 far 0 69 0 - 10.0-19.1 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.96 A increased from 3.34 A): 1 out of 17 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.4-3.9 4.0=94, 1.8/502=92, 3869/3.0=68, 3870/3.6=44...(8) HG2 GLU 60 - HA TYR 52 poor 15 56 28 - 3.5-5.9 HG2 GLN 101 - HA GLU 414 far 2 90 3 - 4.0-21.1 QG GLN 105 - HA GLU 414 lone 0 97 25 1 1.7-21.7 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 4.8-8.3 HG2 GLU 60 - HA GLU 414 far 0 90 0 - 5.5-19.5 HG2 GLU 60 - HA TYR 352 far 0 56 0 - 5.9-15.2 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 6.1-12.6 HB2 PRO 98 - HA GLU 414 far 0 98 0 - 6.3-26.5 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 6.7-9.7 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 6.7-13.6 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 8.0-10.4 QG GLN 105 - HA GLU 114 far 0 97 0 - 8.8-12.9 HG2 GLU 114 - HA GLU 414 far 0 100 0 - 9.3-22.2 HG2 GLU 60 - HA GLU 114 far 0 90 0 - 9.6-17.2 HB2 PRO 98 - HA TYR 52 far 0 65 0 - 9.7-13.4 HG2 GLN 101 - HA TYR 352 far 0 56 0 - 9.7-15.9 Violated in 1 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 2.2-2.3 2.5=100 HA GLU 114 - QB GLU 414 far 0 100 0 - 6.6-18.8 HA LEU 96 - QB GLU 414 far 0 81 0 - 7.9-17.1 HA ALA 63 - QB GLU 114 far 0 93 0 - 8.0-15.6 HA ALA 63 - QB GLU 414 far 0 93 0 - 8.4-16.3 HA GLU 85 - QB GLU 114 far 0 93 0 - 8.5-10.8 HA TYR 52 - QB GLU 414 far 0 93 0 - 10.0-19.1 HD2 PRO 58 - QB GLU 114 far 0 100 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 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 - 4.2-6.2 QB GLN 107 - QB GLU 414 far 0 60 0 - 5.1-20.3 HB VAL 119 - QB GLU 414 far 0 100 0 - 6.2-15.3 HG3 GLU 114 - QB GLU 414 far 0 100 0 - 6.2-19.9 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.3-9.0 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 6.4-18.7 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.0-10.6 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 8.0-10.8 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 8.4-13.5 HG2 PRO 97 - QB GLU 414 far 0 93 0 - 9.0-18.0 HG3 GLU 85 - QB GLU 414 far 0 97 0 - 9.3-22.1 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 QG GLN 105 - QB GLU 414 lone 0 97 25 0 2.5-18.7 HG2 GLN 101 - QB GLU 414 far 0 90 0 - 5.0-18.8 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 6.8-18.3 HB2 PRO 98 - QB GLU 414 far 0 98 0 - 6.9-23.5 QG GLN 105 - QB GLU 114 far 0 97 0 - 7.2-10.1 HG2 GLU 114 - QB GLU 414 far 0 100 0 - 7.7-21.0 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.0-10.0 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 8.1-12.4 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 9 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 12 95 13 - 3.6-3.9 QB ALA 115 - HA ALA 416 far 0 95 0 - 4.6-10.4 HG LEU 62 - HA ALA 116 far 0 88 0 - 4.8-8.0 QB ALA 115 - HA ALA 415 far 0 100 0 - 5.6-14.2 HG LEU 62 - HA ALA 115 far 0 96 0 - 6.4-10.6 HG LEU 62 - HA ALA 416 far 0 88 0 - 6.4-10.4 HG LEU 62 - HA ALA 415 far 0 96 0 - 9.0-13.6 QB ALA 55 - HA ALA 416 far 0 56 0 - 9.4-15.6 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 - 3.6-3.9 HA LEU 89 - QB ALA 115 far 0 100 0 - 3.6-5.7 HA ALA 116 - QB ALA 415 far 0 96 0 - 4.6-10.4 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.1-7.3 HA ALA 115 - QB ALA 415 far 0 100 0 - 5.6-14.2 HA LEU 89 - QB ALA 415 far 0 100 0 - 5.9-13.9 HA GLN 59 - QB ALA 415 far 0 85 0 - 6.3-10.5 QA GLY 106 - QB ALA 115 far 0 92 0 - 6.8-8.5 QA GLY 106 - QB ALA 415 far 0 92 0 - 9.4-19.0 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 416 far 10 100 10 - 3.2-6.4 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.7-5.0 QB ALA 116 - HA ALA 415 far 0 95 0 - 4.7-10.3 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 12 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 416 far 8 100 8 - 3.2-6.4 HA LEU 89 - QB ALA 416 far 5 97 5 - 2.6-11.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 4.6-7.2 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.7-5.0 HA ALA 115 - QB ALA 416 far 0 96 0 - 4.7-10.3 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 6.0-16.2 QA GLY 106 - QB ALA 416 far 0 65 0 - 7.8-15.7 HA LEU 65 - QB ALA 416 far 0 99 0 - 8.1-13.2 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.4-11.6 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.0-12.2 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 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 2 78 3 - 3.0-18.3 QB ALA 117 - HA ALA 417 far 0 100 0 - 4.0-12.9 QB ALA 63 - HA ALA 117 far 0 65 0 - 5.8-13.5 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.2-9.9 QB ALA 117 - HA GLU 353 far 0 99 0 - 7.0-17.9 QB ALA 63 - HA ALA 417 far 0 65 0 - 7.6-14.5 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 8.5-11.4 QB ALA 63 - HA GLU 353 far 0 62 0 - 8.8-18.1 QG ARG 108 - HA ALA 417 far 0 99 0 - 9.0-22.8 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 1 out of 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 18 49 83 44 1.8-3.8 389/2.9=22, 2225=16, 2247/3.6=6, 3.0/863=5 HA THR 56 - QB ALA 417 far 5 96 5 - 1.6-15.4 HA ALA 117 - QB ALA 417 far 0 100 0 - 4.0-12.9 HA GLU 60 - QB ALA 417 far 0 87 0 - 4.5-14.4 HA GLU 60 - QB ALA 117 far 0 87 0 - 5.6-12.6 HA ALA 117 - QB ALA 63 far 0 64 0 - 5.8-13.5 HA GLU 67 - QB ALA 63 far 0 31 0 - 6.4-7.7 HA GLU 53 - QB ALA 417 far 0 99 0 - 7.0-17.9 HA GLU 60 - QB ALA 363 far 0 49 0 - 7.1-11.2 HA THR 56 - QB ALA 63 far 0 57 0 - 7.2-8.7 HA ALA 117 - QB ALA 363 far 0 64 0 - 7.6-14.5 HA GLU 67 - QB ALA 363 far 0 31 0 - 8.1-13.1 HA THR 56 - QB ALA 117 far 0 96 0 - 8.4-14.8 HA GLU 53 - QB ALA 363 far 0 61 0 - 8.8-18.1 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.7 3.0=100 QB GLN 105 - HA LEU 418 far 9 68 13 - 3.8-21.8 HG3 PRO 98 - HA LEU 418 far 2 85 3 - 4.1-24.7 QB GLU 114 - HA LEU 118 far 0 99 0 - 5.0-6.5 QB GLN 59 - HA LEU 118 far 0 97 0 - 5.5-12.2 HG3 PRO 97 - HA LEU 418 far 0 81 0 - 5.8-17.7 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 6.9-10.1 QB GLU 114 - HA LEU 418 far 0 99 0 - 7.0-19.5 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 7.3-19.3 HG2 PRO 109 - HA LEU 418 far 0 92 0 - 7.4-22.5 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 7.5-18.8 QB GLN 105 - HA LEU 118 far 0 68 0 - 8.1-11.0 QB GLN 59 - HA LEU 418 far 0 97 0 - 8.6-13.6 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 2.2-3.0 3.0=100 QB ALA 102 - HA LEU 418 poor 19 83 23 - 3.0-20.4 HB3 LEU 118 - HA LEU 418 far 0 100 0 - 5.7-19.3 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.7-11.6 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 11 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.2-3.7 888=96, 2.1/887=93, 3912/3.0=63, ~3921=33...(12) HG LEU 122 + HA LEU 118 OK 31 100 38 84 3.3-5.0 4004=47, 4017/3.0=37, 1318/619=29, 4002/5.3=28...(6) HB3 GLN 101 - HA LEU 418 far 2 90 3 - 4.1-22.5 HB3 ARG 103 - HA LEU 418 far 0 87 0 - 5.2-19.8 HG LEU 122 - HA LEU 418 far 0 100 0 - 5.4-19.5 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.0-11.9 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.6-8.7 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 6.8-22.8 HG LEU 118 - HA LEU 418 far 0 100 0 - 7.3-19.1 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 8.7-10.7 HB3 GLU 113 - HA LEU 418 far 0 90 0 - 9.7-20.1 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 2 out of 8 assignments used, quality = 0.64: QD2 LEU 118 + HA LEU 118 OK 50 89 58 98 2.4-4.1 887=89, 2.1/888=39, 3916/3.0=27, ~3912=18...(9) * QD1 LEU 118 + HA LEU 118 OK 29 100 30 97 2.9-4.1 2.1/887=68, 3.9=46, 2.1/888=39, 3921/3.0=34...(12) QD1 LEU 93 - HA LEU 418 far 2 100 3 - 3.4-19.5 HB3 LEU 96 - HA LEU 418 far 0 96 0 - 4.0-18.0 QD1 LEU 118 - HA LEU 418 far 0 100 0 - 5.8-17.6 QD2 LEU 118 - HA LEU 418 far 0 89 0 - 6.7-17.4 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 8.2-10.5 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 8.3-10.6 Violated in 15 structures by 0.24 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 2 out of 10 assignments used, quality = 0.68: * QD2 LEU 118 + HA LEU 118 OK 58 100 58 100 2.4-4.1 887=100, 2.1/888=39, 3916/3.0=31, ~3912=18...(9) QD1 LEU 118 + HA LEU 118 OK 26 89 30 97 2.9-4.1 2.1/887=68, 3.9=46, 2.1/888=39, 3921/3.0=30...(11) QG2 ILE 100 - HA LEU 418 far 5 92 5 - 2.7-12.9 QD1 LEU 93 - HA LEU 418 far 2 83 3 - 3.4-19.5 HB3 LEU 96 - HA LEU 418 far 0 100 0 - 4.0-18.0 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.3-7.7 QD1 LEU 118 - HA LEU 418 far 0 89 0 - 5.8-17.6 QD2 LEU 118 - HA LEU 418 far 0 100 0 - 6.7-17.4 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 8.2-10.5 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 8.3-10.6 Violated in 15 structures by 0.24 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 2.2-2.7 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.2-10.1 HA ARG 103 - HB2 LEU 418 far 0 97 0 - 6.4-24.2 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 7.1-17.7 HA LEU 118 - HB2 LEU 418 far 0 100 0 - 7.3-19.3 HA2 GLY 57 - HB2 LEU 118 far 0 90 0 - 9.8-14.5 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 - 5.0-19.4 HB3 LEU 118 - HB2 LEU 418 far 0 100 0 - 7.2-19.7 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 7.9-11.6 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 14 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 - HB2 LEU 118 far 10 100 10 - 4.1-5.9 HB3 GLN 101 - HB2 LEU 418 far 5 90 5 - 4.1-21.6 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 5.4-9.3 HB3 ARG 103 - HB2 LEU 418 far 0 87 0 - 5.4-21.7 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 6.8-22.4 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 7.0-11.1 HG LEU 122 - HB2 LEU 418 far 0 100 0 - 7.2-19.9 HG LEU 118 - HB2 LEU 418 far 0 100 0 - 7.8-19.3 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.1-12.9 HB3 GLU 113 - HB2 LEU 418 far 0 90 0 - 8.9-19.2 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.0-12.9 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 9.2-13.0 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 9.5-12.9 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 2.2-3.1 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-2.4 3.1=100 HB3 LEU 96 - HB2 LEU 418 far 5 96 5 - 3.2-17.3 QD1 LEU 93 - HB2 LEU 418 far 2 100 3 - 3.9-20.3 QD2 LEU 118 - HB2 LEU 418 far 0 89 0 - 5.8-17.4 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 6.5-17.9 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.3-9.6 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-2.4 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.2-3.1 3.1=100 HB3 LEU 96 - HB2 LEU 418 far 5 100 5 - 3.2-17.3 QG2 ILE 100 - HB2 LEU 418 far 5 92 5 - 3.3-13.6 QD1 LEU 93 - HB2 LEU 418 far 2 83 3 - 3.9-20.3 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.6-8.5 QD2 LEU 118 - HB2 LEU 418 far 0 100 0 - 5.8-17.4 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 6.5-17.9 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 7.3-9.6 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 118 - HB3 LEU 418 far 0 100 0 - 5.7-19.3 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 5.9-8.6 HA2 GLY 57 - HB3 LEU 418 far 0 90 0 - 6.8-18.3 HA ARG 103 - HB3 LEU 418 far 0 97 0 - 8.2-23.5 HA2 GLY 57 - HB3 LEU 118 far 0 90 0 - 8.8-14.6 Violated in 0 structures by 0.00 A. Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 1 out of 25 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 poor 14 26 53 - 3.0-4.6 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 4.1-6.6 HG3 PRO 97 - HB3 LEU 418 far 0 81 0 - 4.3-17.2 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 4.4-19.4 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 5.2-8.5 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 5.3-21.9 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 5.5-9.3 HG3 PRO 98 - HB3 LEU 418 far 0 85 0 - 6.0-22.4 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 6.2-13.3 HB2 LEU 118 - HB3 LEU 418 far 0 100 0 - 7.2-19.7 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 7.9-14.5 HB2 GLU 60 - HB3 LEU 418 far 0 100 0 - 8.1-19.1 HG2 PRO 109 - HB3 LEU 418 far 0 92 0 - 9.0-22.9 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 9.3-13.2 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 18 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 26 100 35 74 3.9-5.2 4004/3.0=41, 4017=32, 4002/6.0=24, 1318/3909=11 HB3 GLN 101 - HB3 LEU 418 far 5 90 5 - 4.3-19.9 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 4.9-7.8 HG LEU 118 - HB3 LEU 418 far 0 100 0 - 6.2-19.4 HB3 ARG 103 - HB3 LEU 418 far 0 87 0 - 7.1-21.1 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 7.6-21.7 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.7-12.9 HB3 GLU 113 - HB3 LEU 418 far 0 90 0 - 8.0-20.7 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 8.1-11.2 HG LEU 122 - HB3 LEU 418 far 0 100 0 - 8.3-18.9 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 8.4-12.0 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.0-2.3 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.3-3.2 3.1=100 HB3 LEU 96 - HB3 LEU 418 far 5 96 5 - 1.6-15.6 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 4.4-20.0 QD2 LEU 118 - HB3 LEU 418 far 0 89 0 - 4.4-17.4 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 6.6-9.1 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 6.9-9.8 QD1 LEU 118 - HB3 LEU 418 far 0 100 0 - 6.9-17.9 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 2.3-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-2.3 3.1=100 QD2 LEU 86 -?HB3 LEU 73 poor 14 32 43 - 1.8-6.8 HB3 LEU 96 - HB3 LEU 418 far 5 100 5 - 1.6-15.6 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 4.2-7.7 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 4.4-20.0 QG2 ILE 100 - HB3 LEU 418 far 0 92 0 - 4.4-14.0 QD2 LEU 118 - HB3 LEU 418 far 0 100 0 - 4.4-17.4 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 6.6-9.1 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 6.9-9.8 QD1 LEU 118 - HB3 LEU 418 far 0 89 0 - 6.9-17.9 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 12 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-2.6 3.0=100 QB GLN 107 - HA VAL 119 poor 12 60 20 - 4.4-7.5 HG2 PRO 97 - HA VAL 419 far 5 93 5 - 2.3-14.1 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 4.6-7.0 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 4.7-8.5 HB VAL 119 - HA VAL 419 far 0 100 0 - 5.4-14.0 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 7.0-12.5 QG GLU 54 - HA VAL 119 far 0 99 0 - 7.0-10.5 QG GLU 54 - HA VAL 419 far 0 99 0 - 7.3-15.0 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 7.5-12.9 HG3 GLU 114 - HA VAL 419 far 0 100 0 - 9.3-19.5 QB GLN 107 - HA VAL 419 far 0 60 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 1.9-3.1 3.2=100 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 4.8-11.9 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 VAL 119 - HA VAL 419 far 0 100 0 - 5.1-10.3 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 2.2-2.6 3.0=100 HA VAL 119 - HB VAL 419 far 0 100 0 - 5.4-14.0 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 5.7-10.8 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 4.1-9.2 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 2.5-3.0 3.0=100 HB2 ASP 120 - HA ASP 420 far 5 100 5 - 3.6-12.5 QB TYR 52 - HA ASP 420 far 0 83 0 - 5.4-13.1 QB TYR 52 - HA ASP 120 far 0 83 0 - 6.9-9.8 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASP 120 - HA ASP 420 far 3 100 3 - 3.2-12.7 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASP 120 - HB2 ASP 420 far 5 100 5 - 3.6-12.5 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 8.3-15.2 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 3 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HB2 ASP 420 far 0 100 0 - 4.4-12.9 HG2 GLN 64 - HB2 ASP 120 far 0 99 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 120 - HB3 ASP 420 far 3 100 3 - 3.2-12.7 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 8.6-14.3 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 120 - HB3 ASP 420 far 0 100 0 - 4.4-12.9 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 4.8-12.7 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 7.9-10.6 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 123 - HA LEU 122 far 0 68 0 - 4.1-6.7 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.5-9.3 HG2 ARG 123 - HA LEU 422 far 0 68 0 - 6.4-18.5 HG2 ARG 103 - HA LEU 422 far 0 92 0 - 8.0-23.2 HG LEU 96 - HA LEU 122 far 0 68 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.7 3.7=100 HB3 ARG 103 - HA LEU 122 far 9 87 10 - 4.2-8.0 HB3 GLU 125 - HA LEU 122 lone 5 100 30 17 2.4-6.9 1337/6.9=16 HB3 GLN 101 - HA LEU 422 far 0 90 0 - 6.7-24.3 HG LEU 118 - HA LEU 122 far 0 100 0 - 7.4-9.3 HB3 ARG 103 - HA LEU 422 far 0 87 0 - 9.4-21.4 HG LEU 122 - HA LEU 422 far 0 100 0 - 9.6-19.0 HB3 GLU 125 - HA LEU 422 far 0 100 0 - 10.0-22.1 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 = 0.48: QD2 LEU 122 + HA LEU 122 OK 48 100 50 96 1.8-3.7 934=48, 3991/2.9=27, 569/3.0=20, ~4014=17...(21) QD1 ILE 100 - HA LEU 422 far 0 97 0 - 3.7-13.8 ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.7-4.1 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.6-8.6 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.2-7.4 QD2 LEU 122 - HA LEU 422 far 0 100 0 - 6.6-16.9 QQG VAL 104 - HA LEU 422 far 0 100 0 - 7.9-16.5 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 8.6-16.7 Violated in 14 structures by 0.43 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 8 assignments used, quality = 0.48: * QD2 LEU 122 + HA LEU 122 OK 48 100 50 96 1.8-3.7 934=48, 3991/2.9=27, 570/3.0=20, ~4014=17...(21) QD1 ILE 100 - HA LEU 422 far 0 96 0 - 3.7-13.8 QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.7-4.1 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.6-8.6 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.2-7.4 QD2 LEU 122 - HA LEU 422 far 0 100 0 - 6.6-16.9 QQG VAL 104 - HA LEU 422 far 0 100 0 - 7.9-16.5 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 8.6-16.7 Violated in 14 structures by 0.43 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 5 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 18 90 20 - 4.0-5.8 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 5.1-10.2 HA ARG 123 - HB2 LEU 422 far 0 90 0 - 7.9-18.7 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 8.9-13.0 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 10 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 26 87 38 81 1.8-5.8 4011/3.1=20, 4015/3.1=18, 4000/1.8=16, ~4008=15...(17) HB3 GLU 125 - HB2 LEU 122 far 5 100 5 - 3.9-8.4 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 5.3-8.2 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 6.3-22.7 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.0-12.5 HB3 ARG 103 - HB2 LEU 422 far 0 87 0 - 8.2-20.6 HB2 LEU 93 - HB2 LEU 422 far 0 100 0 - 9.0-24.4 HG LEU 122 - HB2 LEU 422 far 0 100 0 - 9.4-18.4 HG LEU 118 - HB2 LEU 422 far 0 100 0 - 9.5-18.5 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.4 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 422 far 5 97 5 - 2.7-12.5 QD1 ILE 100 - HB2 LEU 122 far 5 97 5 - 3.2-7.8 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.0-5.9 QD2 LEU 122 - HB2 LEU 422 far 0 100 0 - 6.4-17.0 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 7.3-15.1 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 8.0-16.5 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.4 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 422 far 5 96 5 - 2.7-12.5 QD1 ILE 100 - HB2 LEU 122 far 5 96 5 - 3.2-7.8 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.0-5.9 QD2 LEU 122 - HB2 LEU 422 far 0 100 0 - 6.4-17.0 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 7.3-15.1 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 8.0-16.5 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 5.1-12.5 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: * QG ARG 124 + HA ARG 124 OK 99 100 100 99 2.0-3.3 3.4=95, 2.1/1247=42, 4.3/605=32, 1339/3.0=31...(8) QG ARG 124 - HA ARG 424 far 0 100 0 - 9.7-22.8 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 5 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.4-4.3 1247=100, 2.1/573=94, 4051/3.0=89, 4052/3.0=88...(8) QD ARG 103 - HA ARG 124 far 11 76 15 - 3.6-10.2 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 7.8-14.1 QD ARG 103 - HA ARG 424 far 0 76 0 - 8.7-22.7 HD3 PRO 97 - HA ARG 424 far 0 92 0 - 10.0-20.5 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 5.1-12.5 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 4 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 5.8-12.9 QG ARG 124 - HB3 ARG 403 far 0 46 0 - 8.0-21.3 QG ARG 124 - HB2 ARG 424 far 0 100 0 - 8.2-24.2 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 11 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.0=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.1-3.3 3.3=100 QD ARG 103 - HB2 ARG 124 far 8 76 10 - 2.1-11.0 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 5.1-13.7 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.3-9.9 QD ARG 124 - HB3 ARG 403 far 0 46 0 - 7.6-23.0 QD ARG 124 - HB2 ARG 424 far 0 100 0 - 7.7-24.1 QD ARG 103 - HB2 ARG 424 far 0 76 0 - 8.2-23.7 HD3 PRO 97 - HB3 ARG 403 far 0 38 0 - 9.1-17.2 HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 9.8-15.5 HD3 PRO 97 - HB2 ARG 424 far 0 92 0 - 9.9-22.3 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 8 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 10 99 10 - 3.9-6.1 QG GLU 99 - HA PRO 126 far 0 68 0 - 5.4-15.0 QG GLU 99 - HA PRO 426 far 0 68 0 - 5.9-18.7 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 8.0-17.8 QG GLU 125 - HA PRO 426 far 0 99 0 - 9.3-26.1 HG2 PRO 97 - HA PRO 426 far 0 63 0 - 9.3-23.1 QB GLN 107 - HA PRO 126 far 0 95 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 5.0-7.1 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 7.3-20.9 HD3 PRO 98 - HA PRO 426 far 0 95 0 - 8.3-22.3 QA GLY 128 - HA PRO 426 far 0 90 0 - 8.6-30.6 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 - 6.9-10.8 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 12 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 1 49 3 - 2.5-6.6 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 4.6-15.1 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 5.2-10.4 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.3-7.1 QB GLU 99 - HB2 PRO 426 far 0 78 0 - 6.2-20.2 HG LEU 68 - HB VAL 88 far 0 54 0 - 6.9-11.4 QB GLN 105 - HB2 PRO 426 far 0 65 0 - 7.4-29.8 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 9.1-11.9 HG LEU 68 - HB VAL 388 far 0 54 0 - 9.5-17.0 QG PRO 126 - HB2 PRO 426 far 0 100 0 - 9.5-31.1 QB PRO 75 - HB VAL 88 far 0 71 0 - 9.7-14.6 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 14 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 53 68 78 100 2.1-5.9 2429/2.1=70, 2430/2.1=55, ~3145=52, ~3147=47...(19) HD3 PRO 112 + HB VAL 88 OK 24 80 30 99 3.3-7.8 ~3149=52, ~3777=51, ~3789=44, ~3778=44...(14) QA GLY 128 - HB2 PRO 126 poor 13 90 23 62 3.5-7.3 2.5/3152=55, 7.7=16 HA ARG 66 - HB VAL 388 far 0 68 0 - 5.5-10.7 HA GLU 113 - HB VAL 88 far 0 64 0 - 5.7-10.4 HA GLU 113 - HB VAL 388 far 0 64 0 - 5.7-14.1 HA GLU 81 - HB VAL 88 far 0 88 0 - 6.5-13.2 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.3-10.4 HA ARG 48 - HB VAL 388 far 0 86 0 - 7.8-16.7 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 7.9-12.6 QA GLY 128 - HB2 PRO 426 far 0 90 0 - 8.2-32.0 HD3 PRO 98 - HB2 PRO 126 far 0 95 0 - 8.5-22.1 HA GLU 81 - HB VAL 388 far 0 88 0 - 9.9-14.7 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 44 98 48 95 1.5-5.4 1755/2.1=29, 169/174=27, 2.3/2133=25, ~1758=22...(16) HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 3.6-11.8 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 3.7-6.8 HG2 PRO 58 - QG1 VAL 419 far 0 98 0 - 4.1-10.9 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.3-6.7 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 4.9-9.5 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 5.6-15.0 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 5.7-10.8 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 6.4-8.7 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 6.4-12.3 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 7.4-15.1 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 7.6-16.2 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.3-11.5 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 43 99 75 57 1.8-6.1 2.5/4039=17, ~2729=14, 3555=14, 1.8/3554=13...(9) HG2 ARG 103 - QG2 ILE 100 far 15 87 18 - 2.6-6.3 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 5.8-8.8 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 6.7-12.6 HB ILE 100 - QG2 ILE 400 far 0 100 0 - 6.9-11.4 HG2 ARG 103 - QG2 ILE 400 far 0 87 0 - 7.8-15.8 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 7.9-10.5 HB3 ARG 124 - QG2 ILE 400 far 0 90 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.3-2.6 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 2 99 3 - 3.6-10.4 HB ILE 100 - HG12 ILE 400 far 0 100 0 - 5.5-14.2 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.5-8.5 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 8.2-16.4 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 8.4-11.5 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 9.4-13.0 HG2 ARG 103 - HG12 ILE 400 far 0 87 0 - 9.9-18.9 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 2.6-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 5 99 5 - 4.0-9.2 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.2-8.9 HB ILE 100 - HG13 ILE 400 far 0 100 0 - 5.4-14.1 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 7.6-11.2 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 7.8-16.1 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 8.9-13.5 HG2 ARG 103 - HG13 ILE 400 far 0 87 0 - 9.2-18.4 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 1 out of 12 assignments used, quality = 0.99: * HB ILE 100 + QD1 ILE 100 OK 99 100 100 99 2.1-2.7 3.2=92, ~1611=31, 3464/3472=26, 3495/3488=25...(18) HG2 ARG 123 - QD1 ILE 100 far 5 99 5 - 3.2-6.7 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 4.2-7.9 HB ILE 100 - QD1 ILE 400 far 0 100 0 - 4.8-10.0 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 5.3-11.7 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 7.1-10.0 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 7.6-11.0 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 7.9-16.1 HG2 ARG 103 - QD1 ILE 400 far 0 87 0 - 7.9-14.7 HG2 GLN 91 - QD1 ILE 400 far 0 76 0 - 8.8-14.9 HG3 PRO 112 - QD1 ILE 400 far 0 99 0 - 9.3-14.5 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.0-3.2 3.2=100 QG1 VAL 88 - HA VAL 388 far 8 100 8 - 3.7-9.5 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.1-7.3 QD2 LEU 86 - HA VAL 388 far 0 89 0 - 6.2-11.1 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 6.4-10.1 QD1 LEU 93 - HA VAL 388 far 0 63 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.3 434=97, 4089/1.8=68, 2.9/4109=40, 3331/3503=38...(26) HA GLN 101 - QG GLN 105 far 5 71 8 - 3.9-6.7 HA GLN 101 - HG2 GLN 401 far 0 100 0 - 6.8-19.7 HA GLN 101 - QG GLN 405 far 0 71 0 - 9.9-21.0 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 2.9-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 5.1-6.1 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 5.5-7.5 HA SER 79 - QG2 VAL 377 far 0 83 0 - 5.6-12.8 HA VAL 77 - QG2 VAL 377 far 0 100 0 - 5.8-8.8 HB2 SER 79 - QG2 VAL 377 far 0 83 0 - 8.0-13.8 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 = 0.97: * HA VAL 77 + QG1 VAL 77 OK 97 100 100 97 2.0-2.7 3.2=81, 2.9/2763=33, 265/2.1=32, 3.6/2764=26...(13) HA SER 79 - QG1 VAL 377 far 2 83 3 - 3.5-12.9 HA VAL 77 - QG1 VAL 377 far 0 100 0 - 5.2-7.0 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 5.6-11.9 HA SER 79 - QG1 VAL 77 far 0 83 0 - 6.0-8.0 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.6-9.7 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 7.1-9.2 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.8-14.7 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 9.4-14.3 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 2.1-3.2 3.2=96, 3.0/1121=48, 3.6/1138=32, 95/316=26...(14) HA VAL 88 - QG2 VAL 388 far 0 100 0 - 4.4-9.5 Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.0-3.2 3.2=100 HA VAL 88 - QG1 VAL 388 far 2 100 3 - 3.7-9.5 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 4.9-9.4 HD3 PRO 40 - QG1 VAL 377 far 0 80 0 - 7.2-12.6 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 2.0-2.6 2.3=100 HA3 GLY 94 - QQG VAL 104 far 2 98 3 - 3.6-7.8 HA GLU 113 - QQG VAL 404 far 0 100 0 - 3.9-12.9 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 3.9-11.5 HA3 GLY 94 - QQG VAL 404 far 0 98 0 - 4.5-15.1 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 4.6-8.6 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 5.2-12.9 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.6-7.3 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.5-8.6 HA GLU 113 - QQG VAL 104 far 0 100 0 - 6.6-7.9 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 6.8-18.9 HA VAL 104 - QQG VAL 404 far 0 100 0 - 6.9-16.0 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.0-9.0 HD2 PRO 126 - QQG VAL 404 far 0 71 0 - 7.9-19.4 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 8.2-15.1 HA LEU 62 - QQG VAL 104 far 0 90 0 - 8.2-9.9 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.9-13.4 HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.2-11.9 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 2.2-2.5 3.0=100 HA PRO 112 + HB3 PHE 92 OK 36 95 50 76 3.2-5.1 108/2.4=27, 385/1.8=25, 3746/8212=18, 111/4.4=16...(8) HA GLN 91 - HB3 PHE 392 poor 19 76 25 - 1.7-14.4 HA PHE 92 - HB3 PHE 392 far 5 100 5 - 4.4-10.7 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.4-5.6 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.5-6.2 HA PRO 112 - HB3 PHE 392 far 0 95 0 - 5.9-11.5 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 6.3-12.2 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 7.2-9.4 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 8.0-15.7 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 8.4-10.5 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 8.7-12.2 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 8.7-12.6 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 9.7-19.6 HD2 PRO 75 - HB3 PHE 347 far 0 64 0 - 9.8-22.5 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 2.1-2.9 3.8=100 HA MET 83 - HG3 MET 383 far 0 100 0 - 8.3-16.3 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-2.9 3.8=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 8.3-17.6 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 2.4-3.0 3.0=100 HA MET 83 - HB3 MET 383 far 0 100 0 - 6.1-15.7 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 2.4-3.0 3.0=100 ?HB3 LEU 73 - HA MET 83 far 2 39 5 - 4.0-6.9 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.0-8.8 HB3 MET 83 - HA MET 383 far 0 100 0 - 6.1-15.7 QB GLN 91 - HA MET 83 far 0 81 0 - 8.2-12.6 QB GLN 91 - HA MET 383 far 0 81 0 - 9.1-15.3 HB3 LEU 87 - HA MET 383 far 0 68 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 3.20 A increased from 2.84 A): 1 out of 8 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 3.0-3.2 3.2=99 HA GLU 53 - QG2 THR 56 far 8 83 10 - 3.6-4.3 HA ALA 117 - QG2 THR 356 far 2 96 3 - 3.7-12.9 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.3-5.7 HA GLU 53 - QG2 THR 356 far 0 83 0 - 5.9-14.2 HA ALA 117 - QG2 THR 56 far 0 96 0 - 6.1-12.0 HA THR 56 - QG2 THR 356 far 0 100 0 - 6.2-14.2 HA ALA 55 - QG2 THR 356 far 0 68 0 - 8.3-15.3 Violated in 0 structures by 0.00 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A): 1 out of 6 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=78, 3.0/2868=70, 3.0/2871=70...(15) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 5.9-10.0 HA LEU 84 - HE2 LYS 380 far 0 65 0 - 6.4-15.6 HA LYS 80 - HE2 LYS 380 far 0 100 0 - 6.9-16.6 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 8.5-14.6 HD3 PRO 112 - HE2 LYS 80 far 0 90 0 - 9.4-15.5 Violated in 1 structures by 0.01 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 4.6-17.7 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 5.1-8.7 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 6.4-15.0 HB3 LEU 68 - HA LYS 380 far 0 89 0 - 9.8-20.0 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.0-3.6 3.7=100 HG3 LYS 80 - HA LYS 380 far 0 100 0 - 7.2-13.2 Violated in 0 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 5.16 A increased from 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 1.6-5.4 744=90, 1.8/285=89, 2.5/741=87, 2864/3.0=78...(11) HE3 LYS 80 - HA LYS 380 far 3 100 3 - 5.3-16.0 Violated in 2 structures by 0.01 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.0-3.6 3.7=100 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 5.9-12.8 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.6-9.5 HA LYS 80 - HG3 LYS 380 far 0 100 0 - 7.2-13.2 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 7.8-15.1 HA ARG 66 - HG3 LYS 380 far 0 97 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.0-4.2 3.7=100 HA LYS 80 - HG2 LYS 380 far 0 100 0 - 5.5-14.3 HA LEU 84 - HG2 LYS 380 far 0 65 0 - 6.4-16.5 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 6.4-12.9 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.7-10.6 HA ARG 66 - HG2 LYS 380 far 0 97 0 - 9.7-17.5 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 7 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 4.9-12.8 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.4-9.0 HA LEU 84 - HB3 LYS 380 far 0 65 0 - 5.4-15.3 HA LYS 80 - HB3 LYS 380 far 0 100 0 - 6.4-15.0 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 9.4-16.1 HD3 PRO 112 - HB3 LYS 80 far 0 90 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.2-8.7 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 6.0-15.0 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.1-11.2 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 6.8-13.5 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 7.9-15.8 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 6 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 2.4-4.3 4.4=99 HA LEU 84 - QD LYS 80 far 2 65 3 - 4.7-9.3 HA LEU 84 - QD LYS 380 far 0 65 0 - 5.0-14.2 HA LYS 80 - QD LYS 380 far 0 100 0 - 6.4-13.6 HA ARG 66 - QD LYS 80 far 0 97 0 - 6.4-13.2 HA ARG 66 - QD LYS 380 far 0 97 0 - 9.1-15.2 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.6-5.4 731=100, 285/1.8=93, 741/2.5=90, 3.0/2864=82...(11) HA LYS 80 - HE3 LYS 380 far 3 100 3 - 5.3-16.0 HA LEU 84 - HE3 LYS 80 far 2 65 3 - 4.2-11.0 HA LEU 84 - HE3 LYS 380 far 2 65 3 - 5.4-16.9 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 6.8-14.8 HA ARG 66 - HE3 LYS 380 far 0 97 0 - 9.8-18.1 Violated in 1 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.8 2.9=100 HG LEU 62 + HA LEU 62 OK 82 82 100 99 2.2-3.8 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 - 3.6-8.0 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 4.8-16.8 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 5.4-11.6 QB ALA 115 - HA LEU 62 far 0 71 0 - 6.5-8.1 QB ALA 115 - HA LEU 362 far 0 71 0 - 8.0-10.8 HB3 LEU 93 - HA LEU 45 far 0 81 0 - 9.3-20.3 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 14 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 2.4-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 34 65 73 71 2.1-4.0 3.3/1958=33, 4.0/759=29, 2.1/748=21, 6.1/673=13 HB2 LEU 62 - HA LEU 362 far 4 82 5 - 3.6-8.8 QB LEU 84 - HA LEU 62 far 0 83 0 - 6.6-9.3 QB ARG 48 - HA LEU 362 far 0 47 0 - 6.8-16.6 HG LEU 89 - HA LEU 362 far 0 54 0 - 7.0-14.5 HG LEU 89 - HA LEU 62 far 0 54 0 - 7.3-10.4 QB ARG 48 - HA LEU 62 far 0 47 0 - 7.5-11.7 HG2 ARG 70 - HA LEU 345 far 0 97 0 - 7.9-25.5 QB LEU 84 - HA LEU 362 far 0 83 0 - 8.3-11.6 HB2 LEU 86 - HA LEU 362 far 0 79 0 - 8.7-17.1 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 9.7-14.2 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 9.9-15.3 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 12 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-4.2 758=92, 2.1/764=75, 1949/3.0=53, ~1939=39...(19) QG ARG 48 + HA LEU 45 OK 64 100 85 76 2.0-4.3 763/759=38, 747/1958=38, 1987/103=16, 7.3/673=14 QG ARG 66 - HA LEU 62 far 8 54 15 - 3.6-6.3 QB ALA 95 - HA LEU 62 far 6 82 8 - 3.4-8.2 QB ALA 95 - HA LEU 362 far 4 82 5 - 3.5-10.5 QG ARG 66 - HA LEU 345 far 0 73 0 - 4.7-22.0 QG ARG 66 - HA LEU 362 far 0 54 0 - 5.5-10.8 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.3-6.9 QG ARG 48 - HA LEU 362 far 0 82 0 - 8.2-17.8 QG ARG 74 - HA LEU 345 far 0 60 0 - 8.5-23.4 QB ALA 43 - HA LEU 345 far 0 99 0 - 8.6-20.5 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.2-12.2 Violated in 1 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 6 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 3.4-4.1 4.0=100 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 5.2-9.6 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 6.0-12.6 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 6.1-9.5 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 7.0-11.9 QD1 LEU 89 - HA LEU 45 far 0 100 0 - 9.5-16.9 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 13 assignments used, quality = 0.99: * QD2 LEU 45 + HA LEU 45 OK 99 100 100 99 1.9-3.6 764=65, 2.1/758=43, 1944/2.9=32, 1955/3.6=26...(19) QD1 LEU 65 + HA LEU 62 OK 44 54 100 81 1.1-3.3 2368=21, 2361/779=17, 2.1/2369=14, 906/3.6=14...(16) QD1 LEU 65 - HA LEU 362 poor 8 54 40 35 2.4-8.6 8289/107=10, 2361/779=7, 2368=5, 906/3.6=5...(9) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 4.4-7.9 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 5.7-10.7 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 6.5-9.3 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.7-9.8 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 8.0-11.1 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 8.5-11.1 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.7-10.7 QD1 LEU 84 - HA LEU 362 far 0 78 0 - 9.8-12.4 QD1 LEU 65 - HA LEU 345 far 0 73 0 - 9.8-14.8 QD2 LEU 89 - HA LEU 45 far 0 99 0 - 10.0-15.5 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 2.4-3.0 3.0=100 HA2 GLY 94 - HB2 LEU 362 far 7 99 8 - 2.4-18.4 HA LEU 62 - HB2 LEU 362 far 6 86 8 - 3.6-8.8 HA LEU 93 - HB2 LEU 362 far 5 96 5 - 3.7-15.6 HA3 GLY 94 - HB2 LEU 362 far 4 70 5 - 3.4-18.8 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 5.5-10.6 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 7.8-12.1 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 8.5-12.9 HA LEU 84 - HB2 LEU 362 far 0 100 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.8 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 6 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.5-4.2 4.3=80, 764/2.1=78, 3.0/1949=56, ~1939=41...(18) HA LYS 80 - QG ARG 74 poor 9 32 28 - 1.2-8.3 HA LEU 84 - QG ARG 74 far 0 60 0 - 5.7-8.4 HA LYS 80 - QG ARG 374 far 0 32 0 - 6.4-13.0 HA LEU 45 - QG ARG 374 far 0 60 0 - 8.5-23.4 HA LEU 84 - QG ARG 374 far 0 60 0 - 8.7-13.0 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 13 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 3.4-4.1 4.0=100 HA3 GLY 94 - QD1 LEU 389 far 0 36 0 - 4.9-18.6 HA2 GLY 94 - QD1 LEU 389 far 0 59 0 - 5.3-17.9 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.5-8.0 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 6.1-9.5 HA LEU 93 - QD1 LEU 389 far 0 56 0 - 6.3-18.1 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 6.8-9.4 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 7.0-11.9 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 7.5-10.6 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 7.5-10.7 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 9.0-14.4 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 9.2-12.8 HA LEU 45 - QD1 LEU 89 far 0 61 0 - 9.5-16.9 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; 3.62 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 4.0=76, 758/2.1=59, 2.9/1944=41, 3.6/1955=36...(19) HA LEU 93 - QD2 LEU 89 far 7 94 8 - 3.7-5.8 HA2 GLY 94 - QD2 LEU 389 far 5 97 5 - 3.2-15.8 HA3 GLY 94 - QD2 LEU 389 far 3 67 5 - 2.9-16.4 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 4.4-7.9 HA LEU 93 - QD2 LEU 389 far 0 94 0 - 4.5-16.1 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 5.7-10.7 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.8-9.1 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.9-9.1 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 7.9-16.2 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 8.3-9.6 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 8.7-17.5 HA LEU 45 - QD2 LEU 89 far 0 98 0 - 10.0-15.5 Violated in 1 structures by 0.00 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 3 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-2.8 3.0=100 HA GLU 113 + HB3 LEU 62 OK 37 89 48 87 2.0-9.0 3837/3.1=39, 3836/3.1=27, ~1275=21, ~1274=16...(12) HA LEU 62 + HB3 LEU 362 OK 27 100 33 82 3.3-8.4 3.9/770=19, 779/2284=18, 2287=16, 146/3.1=15...(19) HA2 GLY 94 - HB3 LEU 362 far 7 73 10 - 1.6-18.2 HA LEU 93 - HB3 LEU 362 far 3 60 5 - 3.7-15.3 HA3 GLY 94 - HB3 LEU 362 far 2 99 3 - 2.8-18.7 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 4.9-10.0 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.6-7.8 HA GLU 113 - HB3 LEU 362 far 0 89 0 - 5.9-10.7 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 5.9-11.6 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.6-11.3 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 7.1-11.5 HA LEU 84 - HB3 LEU 362 far 0 87 0 - 8.1-14.7 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 8.8-12.9 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 8.9-12.9 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 65 100 68 97 2.9-6.9 8300/8197=27, 151/1.8=26, 2269/3.1=24, 2279/3.0=23...(26) 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 17 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.8 4.3=100 HA GLU 113 + HG LEU 62 OK 39 89 45 98 3.0-7.3 3837/2.1=57, 3836/2.1=40, 3.9/3840=38, ~1275=35...(16) HA LEU 93 - HG LEU 362 poor 14 60 23 - 3.2-13.6 HA3 GLY 94 - HG LEU 362 poor 13 99 23 58 4.1-17.2 ~8217=42, 5.9/2300=6, 2.9/2299=5, 8.5/2298=4...(10) HA LEU 62 - HG LEU 362 far 13 100 13 - 3.6-8.0 HA2 GLY 94 - HG LEU 362 poor 12 73 30 57 2.9-16.8 ~8217=42, 5.9/2300=6, 2.9/2299=5, 8.5/2298=4...(10) HD3 PRO 112 - HG LEU 62 far 7 71 10 - 4.3-8.8 HA LEU 93 - HG LEU 62 far 6 60 10 - 4.2-10.6 HA GLU 113 - HG LEU 362 far 4 89 5 - 4.0-8.9 HA ARG 66 - HG LEU 62 far 0 85 0 - 5.9-9.3 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 6.4-11.0 HA ARG 66 - HG LEU 362 far 0 85 0 - 6.9-11.8 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 7.2-13.3 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 7.7-13.9 HA LEU 84 - HG LEU 362 far 0 87 0 - 8.9-15.3 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.6-12.1 HA VAL 104 - HG LEU 62 far 0 90 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 4.07 A increased from 3.62 A): 3 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=100 HA GLU 113 + QD1 LEU 62 OK 80 89 90 100 2.1-4.8 3837=66, 3842/1619=42, 3.9/3835=38, 3836/2.1=33...(23) HA LEU 62 + QD1 LEU 362 OK 39 100 43 91 2.5-6.5 146=26, 3.0/770=25, 779/2269=25, 3.0/151=22...(17) HA GLU 113 - QD1 LEU 362 poor 20 89 23 - 2.8-7.3 HA LEU 93 - QD1 LEU 62 poor 15 60 25 - 2.5-9.0 HA3 GLY 94 - QD1 LEU 362 far 12 99 13 - 1.9-13.2 HA LEU 93 - QD1 LEU 362 poor 12 60 38 51 2.2-10.7 ~1173=14, 2.9/2304=10, ~2313=8, 6.1/2277=7...(13) HA2 GLY 94 - QD1 LEU 362 far 11 73 15 - 1.6-12.9 HD3 PRO 112 - QD1 LEU 62 far 9 71 13 - 4.5-7.3 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 4.9-9.5 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.1-11.6 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 6.2-11.2 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 6.7-10.2 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.8-8.5 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 7.7-12.1 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 8.3-12.8 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 9.0-13.2 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.3-11.1 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 17 assignments used, quality = 0.97: * HA LEU 62 + QD2 LEU 62 OK 97 100 98 99 1.4-2.7 147=73, 145/2.1=31, 3.0/888=27, ~884=22...(28) HA3 GLY 94 - QD2 LEU 362 far 10 99 10 - 3.2-13.2 HA2 GLY 94 - QD2 LEU 362 far 9 73 13 - 1.7-12.8 HA LEU 93 - QD2 LEU 362 far 5 60 8 - 3.3-10.5 HA GLU 113 - QD2 LEU 362 far 4 89 5 - 3.1-7.9 HA LEU 62 - QD2 LEU 362 far 3 100 3 - 3.7-6.5 HA LEU 93 - QD2 LEU 62 far 2 60 3 - 3.7-7.9 HA GLU 113 - QD2 LEU 62 far 0 89 0 - 3.9-5.9 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.1-5.7 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 4.5-6.9 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 5.6-8.9 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 5.9-9.5 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 6.0-9.6 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 6.1-11.1 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 6.3-10.1 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.8-9.7 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 9.8-11.5 Violated in 3 structures by 0.07 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-3.2 3.1=100 HB2 LEU 62 + QD2 LEU 362 OK 44 100 48 94 2.1-6.4 152=24, 3.1/2269=21, 151/2.1=21, 1.8/2284=20...(26) HG LEU 89 - QD2 LEU 62 far 12 81 15 - 3.5-8.0 HG LEU 89 - QD2 LEU 362 far 10 81 13 - 3.9-11.1 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 5.6-13.9 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 5.6-9.1 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.8-8.7 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 7.5-10.8 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.8-9.2 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 8.5-12.9 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 8.5-12.3 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.6-12.4 QE MET 83 - QD2 LEU 362 far 0 81 0 - 9.8-13.1 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-4.0 3.7=100 HA LEU 89 - HG LEU 65 far 0 87 0 - 5.2-8.2 HA LEU 65 - HG LEU 365 far 0 100 0 - 8.1-12.1 HA LEU 89 - HG LEU 365 far 0 87 0 - 8.3-12.7 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.8-12.1 HA ALA 116 - HG LEU 365 far 0 99 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 65 - HG LEU 365 far 0 100 0 - 4.8-8.5 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 9.5-13.9 HG2 ARG 44 - HG LEU 365 far 0 99 0 - 9.9-19.2 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 8 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.6-4.1 4.0=100 HA LEU 89 + QD1 LEU 65 OK 66 87 85 90 3.3-4.9 3.0/1132=48, 3168/8286=37, 3177/2361=19, 3192/2395=17...(12) HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.0-9.1 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 6.5-11.3 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 6.5-8.7 HA LEU 65 - QD1 LEU 365 far 0 100 0 - 6.8-9.0 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 8.0-10.6 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 9.2-13.0 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 7 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-3.0 168=87, 3.0/937=45, 3.6/947=28, 2386/2404=27...(15) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 5.4-7.3 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 6.5-9.5 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 7.0-10.6 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.3-10.0 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 7.7-12.2 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 poor 19 83 23 - 3.0-7.7 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 7.4-11.1 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 9.3-17.6 HA2 GLY 39 - HB3 LEU 68 far 0 100 0 - 9.7-14.6 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.7-3.5 3.7=100 HA ALA 43 - HG LEU 68 far 6 83 8 - 3.3-8.3 HA2 GLY 39 - QG PRO 38 far 0 99 0 - 4.5-4.8 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.0-6.1 HA LEU 68 - QG PRO 38 far 0 99 0 - 5.6-9.9 HA ALA 42 - QG PRO 38 far 0 97 0 - 5.7-6.9 HA ALA 42 - HG LEU 68 far 0 99 0 - 7.3-12.2 HA GLU 85 - HG LEU 368 far 0 99 0 - 8.3-19.2 Violated in 0 structures by 0.00 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.9-4.0 3.9=100 HA ALA 43 - QD1 LEU 68 far 0 83 0 - 4.7-7.4 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 7.1-15.2 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.1-10.4 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.1-12.3 HA ALA 43 - QD1 LEU 368 far 0 83 0 - 9.3-18.4 HA ALA 42 - QD1 LEU 368 far 0 99 0 - 9.4-21.2 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.95: * HA LEU 68 + QD2 LEU 68 OK 95 100 100 95 1.6-2.7 196=73, 2.9/970=34, 3.6/2535=28, ~971=17...(10) HA ALA 43 - QD2 LEU 68 far 4 83 5 - 2.9-5.2 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 6.7-8.8 HA GLU 85 - QD2 LEU 368 far 0 99 0 - 7.8-16.0 HA ALA 42 - QD2 LEU 368 far 0 99 0 - 8.4-21.9 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 8.5-11.5 HA ALA 43 - QD2 LEU 368 far 0 83 0 - 9.2-18.7 Violated in 2 structures by 0.01 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 6 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.8-3.9 3.7=100 HA LYS 80 + HG LEU 84 OK 45 65 80 86 1.7-4.6 2861/2.1=39, ~2860=29, ~2849=26, 387/3022=21...(11) HA LEU 84 - HG LEU 384 poor 8 100 25 32 3.1-10.3 2940/2993=12, 3123/2992=8, 3124/8224=4, 317=4...(8) HA LYS 80 - HG LEU 384 far 0 65 0 - 7.4-11.3 HA LEU 62 - HG LEU 84 far 0 87 0 - 8.7-12.3 HA LEU 62 - HG LEU 384 far 0 87 0 - 9.6-15.3 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 6 assignments used, quality = 0.98: * HA LEU 84 + QD1 LEU 84 OK 95 100 100 95 1.8-3.0 318=45, 3.0/3025=41, ~321=25, 3.6/3024=24...(19) HA LYS 80 + QD1 LEU 84 OK 57 65 98 89 2.0-3.3 1639/1636=32, 3.0/2860=23, 3.6/1046=22, 2861=20...(16) HA LEU 84 - QD1 LEU 384 far 0 100 0 - 4.5-8.0 HA LYS 80 - QD1 LEU 384 far 0 65 0 - 6.5-9.1 HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.7-10.7 HA LEU 62 - QD1 LEU 384 far 0 87 0 - 9.8-12.4 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 3 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-2.9 2.9=100 HA LEU 86 - HB3 LEU 386 far 0 100 0 - 6.5-19.0 HA GLU 67 - HB3 LEU 386 far 0 78 0 - 8.3-20.7 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 4.24 A increased from 3.99 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.5-4.1 4.0=100 HA LEU 86 - QD1 LEU 386 far 0 100 0 - 6.0-16.4 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 7.2-16.3 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 7.8-15.9 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.2-12.4 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 9.7-14.4 HA GLU 76 - QD1 LEU 86 far 0 100 0 - 9.9-12.5 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 13 assignments used, quality = 1.00: * HA LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-3.5 4.0=72, 3.0/3077=55, 3.6/1105=41, ~342=34...(19) HA ARG 103 + QD2 LEU 122 OK 32 75 48 90 3.1-6.7 3559/2.1=26, 445/4008=23, ~3994=21, 3.0/3543=20...(15) HA LEU 118 - QD2 LEU 122 far 2 78 3 - 4.1-6.0 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 4.4-17.7 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 5.3-17.2 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 5.5-13.8 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 5.9-13.9 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 6.3-15.1 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 6.6-10.3 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 7.9-16.3 HA ARG 103 - QD2 LEU 422 far 0 75 0 - 8.5-19.0 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 8.7-10.5 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 9.0-14.7 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 ?HB3 LEU 73 - HG LEU 86 far 2 90 3 - 4.0-8.4 QD1 LEU 86 - HG LEU 386 far 0 100 0 - 5.2-16.2 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.84 A increased from 3.61 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.6-4.2 3.7=100 HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.1-4.0 3.9=94, 3.0/235=73, 3544/1.8=71, 445/2.5=61...(16) HA PRO 98 - HG2 ARG 423 far 6 49 13 - 3.6-21.9 HA2 GLY 57 - HG2 ARG 123 far 4 73 5 - 4.1-10.0 HA LEU 118 - HG2 ARG 403 far 0 65 0 - 5.6-21.6 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 5.8-9.1 HA LEU 118 - HG2 ARG 423 far 0 90 0 - 6.0-17.6 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 6.3-10.7 HA PRO 98 - HG2 ARG 403 far 0 32 0 - 6.6-24.0 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.8-9.6 HA LEU 86 - HG LEU 386 far 0 100 0 - 6.9-18.4 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 7.4-12.9 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 7.5-14.6 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 8.2-15.5 HA ARG 103 - HG2 ARG 423 far 0 87 0 - 8.3-23.0 HA GLU 67 - HG LEU 386 far 0 78 0 - 8.8-20.5 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 - 5.2-10.5 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 - HB3 LEU 87 far 17 95 18 - 3.3-6.1 QD1 LEU 87 - HB3 LEU 387 far 13 100 13 - 3.1-6.7 QD1 LEU 65 - HB3 LEU 87 far 2 93 3 - 3.1-6.5 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 4.5-6.1 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 4.6-9.7 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 4.7-8.0 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.6-9.5 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 8.4-13.5 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 8.9-11.1 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 60 47 1.9-5.5 5.2/3204=28, 6.2/407=24, 3218/4.0=3 ?HB3 LEU 73 - HA LEU 87 far 4 36 10 - 4.1-7.3 HB3 LEU 87 - HA LEU 387 far 0 100 0 - 5.2-10.5 QB GLN 91 - HA LEU 387 far 0 100 0 - 6.5-13.2 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.8-10.1 HB3 MET 83 - HA LEU 387 far 0 68 0 - 9.0-13.9 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 2.4-4.0 3.7=100 HA LEU 87 - HG LEU 387 far 8 100 8 - 3.7-9.8 HA GLU 41 - HG LEU 87 far 0 60 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.6-4.1 4.0=100 HA LEU 87 - QD1 LEU 387 poor 16 100 23 72 2.5-7.2 847/2.1=26, 4.0/3116=25, ~1106=14, 348=13...(10) HA GLU 41 - QD1 LEU 87 far 0 60 0 - 7.0-10.6 HA GLU 41 - QD1 LEU 387 far 0 60 0 - 9.1-12.7 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 = 0.54: * HA LEU 87 + QD2 LEU 87 OK 54 100 58 93 1.5-4.1 4.0=50, 2.9/3091=28, ~1104=22, ~3096=21...(13) HA LEU 87 - QD2 LEU 387 poor 19 100 33 60 2.6-6.9 4.0/3116=13, 3.7/3127=13, 2.9/1106=12, 349=12...(11) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 8.2-11.2 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 8.5-13.5 Violated in 19 structures by 0.71 A. Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100 Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A): 1 out of 12 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.5-3.0 3.0=100 HA ALA 116 - HB3 LEU 389 far 0 97 0 - 7.0-17.4 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 7.6-9.8 HA LEU 89 - HB3 LEU 389 far 0 100 0 - 7.9-16.9 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 7.9-10.9 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 8.0-12.9 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 8.2-16.8 HA ALA 115 - HB3 LEU 389 far 0 100 0 - 8.7-21.0 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 8.8-12.3 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 8.9-10.7 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 1.9-2.8 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 19 31 100 62 2.4-3.0 2.1/1781=56, 1935/191=14 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 4.9-8.5 QD1 LEU 89 - HB3 LEU 389 far 0 100 0 - 7.0-17.3 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 7.4-17.5 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 14 assignments used, quality = 0.90: * HA LEU 89 + QD2 LEU 89 OK 90 100 100 90 1.4-2.4 365=57, 363/2.1=39, 3.0/3198=21, ~3196=15...(9) HA ALA 116 - QD2 LEU 389 far 0 97 0 - 3.7-13.1 HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.3-6.1 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 4.7-7.9 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 4.9-9.7 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 4.9-12.8 HA ALA 115 - QD2 LEU 389 far 0 100 0 - 5.9-16.5 HA LEU 89 - QD2 LEU 389 far 0 100 0 - 6.4-14.3 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 6.9-11.3 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 8.2-11.2 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 8.2-9.9 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 8.5-10.8 HA LEU 65 - QD2 LEU 345 far 0 83 0 - 8.6-19.6 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 4.09 A increased from 3.63 A): 1 out of 15 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.3-3.9 3.8=100 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 5.1-8.3 HA ALA 116 - QD1 LEU 389 far 0 97 0 - 5.4-15.4 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 6.4-10.4 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 6.4-10.1 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 6.4-11.8 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 6.5-8.9 HA ALA 115 - QD1 LEU 389 far 0 100 0 - 6.6-18.7 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 6.6-15.9 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 7.6-14.6 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.5-11.5 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.9-10.8 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 9.0-19.6 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.3-11.8 QD PRO 38 - QD1 LEU 345 far 0 58 0 - 9.6-23.5 Violated in 0 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.3-3.6 4.3=100 HA ALA 116 - HG LEU 389 far 5 97 5 - 4.4-17.5 HA ALA 115 - HG LEU 389 far 0 100 0 - 6.0-21.4 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.6-9.5 HA LEU 89 - HG LEU 389 far 0 100 0 - 6.9-18.0 HA GLN 59 - HG LEU 389 far 0 83 0 - 7.4-17.4 HA ALA 116 - HG LEU 89 far 0 97 0 - 7.5-11.6 HA GLN 59 - HG LEU 89 far 0 83 0 - 8.0-13.3 HA GLN 82 - HG LEU 89 far 0 89 0 - 8.9-11.6 QA GLY 106 - HG LEU 89 far 0 90 0 - 9.7-13.9 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 2.5-3.0 3.0=100 HB3 LEU 62 - HA LEU 89 poor 18 85 30 72 2.9-9.1 2297/3.0=39, 3.1/3177=30, ~1133=14, 8197/5.8=9...(7) HB3 LEU 62 - HA LEU 389 poor 17 85 20 - 3.2-12.3 HB3 LEU 86 - HA GLN 82 poor 8 81 25 42 3.2-7.3 1096/381=24, 1088/385=17, ~3992=4, 7.8/362=3 HB3 LEU 86 - HA GLN 382 far 0 81 0 - 4.5-20.5 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 5.2-7.8 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.2-9.2 HB3 LEU 86 - HA LEU 389 far 0 100 0 - 7.4-18.7 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 7.6-9.8 HB3 LEU 89 - HA LEU 389 far 0 100 0 - 7.9-16.9 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HA2 GLY 94 - HB3 LEU 393 far 5 100 5 - 3.1-21.1 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.5-5.8 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 4.8-16.8 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 5.4-11.6 HA LEU 93 - HB3 LEU 393 far 0 100 0 - 5.7-20.5 HA LEU 45 - HB3 LEU 93 far 0 97 0 - 9.3-20.3 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-3.6 389=100, 881/2.1=85, 2.9/3285=47, ~3271=40...(15) HA2 GLY 94 - HG LEU 393 far 0 100 0 - 5.2-21.0 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 5.5-7.3 HA LEU 84 - QG PRO 375 far 0 92 0 - 5.7-14.8 HA LEU 62 - HG LEU 93 far 0 60 0 - 5.7-11.9 HA LEU 84 - QG PRO 75 far 0 92 0 - 5.9-9.8 HA LEU 62 - HG LEU 393 far 0 60 0 - 6.3-14.9 HA LEU 93 - HG LEU 393 far 0 100 0 - 7.5-20.7 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 2.4-3.0 2.9=100 HG LEU 62 - HA LEU 393 poor 15 73 20 - 3.2-13.6 HG LEU 62 - HA LEU 93 far 2 73 3 - 4.2-10.6 HB3 LEU 93 - HA LEU 393 far 0 100 0 - 5.7-20.5 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.5-11.1 HB3 LEU 65 - HA LEU 393 far 0 83 0 - 10.0-15.9 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 9 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.7-4.0 3.9=100 HA2 GLY 94 - QD1 LEU 393 far 2 100 3 - 4.4-18.1 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 5.5-9.8 HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 5.6-6.7 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 5.7-14.3 HA LEU 93 - QD1 LEU 393 far 0 100 0 - 6.1-18.0 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 8.9-19.2 HD3 PRO 126 - QD1 LEU 393 far 0 83 0 - 9.3-27.4 HA LEU 84 - QD1 LEU 93 far 0 97 0 - 9.6-14.1 Violated in 5 structures by 0.01 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.6-2.3 391=97, 389/2.1=50, 3332/3318=42, 2.9/3294=39...(17) HA2 GLY 94 - QD2 LEU 393 far 5 100 5 - 3.1-17.0 HA LEU 93 - QD2 LEU 393 far 0 100 0 - 4.6-17.0 HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.9-6.5 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 5.2-9.6 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 6.0-12.6 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.07 A increased from 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.9-4.1 3.9=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.0-7.1 HA LEU 118 - QD1 LEU 418 far 0 100 0 - 5.8-17.6 HA ARG 103 - QD1 LEU 418 far 0 97 0 - 7.0-21.2 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 7.1-15.1 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 8.8-12.9 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 7 assignments used, quality = 0.52: * HA LEU 118 + QD2 LEU 118 OK 52 100 58 90 2.4-4.1 530=54, 888/2.1=32, 3.0/3916=25, 529/2.1=19...(10) HA ARG 103 - QD2 LEU 418 far 0 97 0 - 4.8-20.0 HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 5.7-15.7 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 6.4-8.8 HA LEU 118 - QD2 LEU 418 far 0 100 0 - 6.7-17.4 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 8.6-13.0 HA LEU 86 - QD2 LEU 418 far 0 100 0 - 9.6-20.4 Violated in 17 structures by 1.03 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 3.2-3.7 887/2.1=94, 4.3=79, 3.0/3912=64, ~3921=34...(12) HA2 GLY 57 - HG LEU 418 far 0 90 0 - 6.0-16.7 HA LEU 118 - HG LEU 418 far 0 100 0 - 7.3-19.1 HA ARG 103 - HG LEU 418 far 0 97 0 - 7.9-23.1 HA ARG 103 - HG LEU 118 far 0 97 0 - 8.1-9.7 HA2 GLY 57 - HG LEU 118 far 0 90 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.39 A increased from 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.3-3.2 3.1=100 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 4.3-16.8 HB3 LEU 118 - QD2 LEU 418 far 0 100 0 - 4.4-17.4 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 7.6-9.8 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 5 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.3-5.4 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 5.8-11.1 HA ARG 123 - HB3 LEU 422 far 0 90 0 - 9.1-19.1 HA ARG 108 - HB3 LEU 122 far 0 100 0 - 9.4-14.3 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 6 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 31 90 35 97 3.6-6.7 3.0/3989=52, 934/2.1=49, ~1881=25, ~1884=25...(14) HA GLN 107 - HG LEU 122 far 0 89 0 - 5.3-10.7 HA ARG 123 - HG LEU 422 far 0 90 0 - 7.8-18.4 HA ARG 108 - HG LEU 122 far 0 100 0 - 9.1-14.1 HA LEU 122 - HG LEU 422 far 0 100 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 8 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 4 78 5 - 1.6-15.5 HB2 LEU 96 - HB3 LEU 396 far 0 100 0 - 6.8-14.6 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 6.9-11.6 QB ALA 63 - HB3 LEU 396 far 0 100 0 - 7.6-16.5 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 8.3-10.3 HB3 LEU 122 - HB3 LEU 396 far 0 71 0 - 8.6-18.2 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 9.4-12.6 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 2.2-2.6 3.0=100 HD2 PRO 58 + HB3 LEU 396 OK 26 71 38 97 1.9-13.2 1.8/8242=83, 914/1.8=16, ~3341=15, ~1751=12...(20) HD2 PRO 58 - HB3 LEU 96 poor 20 71 35 80 3.5-7.1 931/3.1=18, ~8178=17, 3.0/3333=14, ~1747=13...(14) HA LEU 96 - HB3 LEU 396 far 5 100 5 - 5.0-12.6 HA GLU 114 - HB3 LEU 396 far 0 81 0 - 6.2-18.7 HA GLU 90 - HB3 LEU 396 far 0 60 0 - 9.4-21.5 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.1-2.8 3.1=100 QD1 LEU 96 - HB3 LEU 396 far 5 100 5 - 4.2-12.0 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 2.0-2.9 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 10 100 10 - 3.9-9.5 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 - 4.7-7.0 HG LEU 96 - HB3 LEU 396 far 5 100 5 - 4.6-13.1 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 5.3-11.1 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 5.7-11.4 HB3 PRO 109 - HB3 LEU 396 far 0 96 0 - 6.4-17.2 HB2 LEU 122 - HB3 LEU 396 far 0 68 0 - 6.9-18.3 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.4-3.2 3.1=100 QD2 LEU 96 - HB2 LEU 396 poor 12 100 35 34 3.6-10.8 3311/5.9=10, 1189/4.1=9, 1202/1198=8, 1112/7.4=4...(8) 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 1.9-2.2 3.1=100 QD1 LEU 96 - HB2 LEU 396 far 5 100 5 - 3.4-13.2 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 2.5-3.0 3.0=100 HD2 PRO 58 + HB2 LEU 396 OK 25 71 38 93 0.8-14.4 ~8242=61, ~3336=15, ~3341=14, 903/1.8=13...(22) HD2 PRO 58 - HB2 LEU 96 far 2 71 3 - 4.2-8.3 HA LEU 96 - HB2 LEU 396 far 0 100 0 - 5.6-14.0 HA GLU 114 - HB2 LEU 396 far 0 81 0 - 5.9-19.5 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 9.4-11.8 HA GLU 90 - HB2 LEU 396 far 0 60 0 - 9.5-22.3 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 3.4-4.1 3.7=100 QD1 LEU 96 - HA LEU 396 far 5 100 5 - 3.4-11.4 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.4-4.1 3.7=100 QD1 LEU 96 - HA LEU 396 far 5 100 5 - 3.4-11.4 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.6 3.0=100 QD1 LEU 118 - HA LEU 396 far 5 96 5 - 3.4-13.8 QG2 ILE 100 - HA LEU 96 far 4 83 5 - 4.6-6.9 HB3 LEU 96 - HA LEU 396 far 0 100 0 - 5.0-12.6 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 5.4-15.4 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 6.2-11.7 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 6.7-15.5 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 7.0-10.7 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 7.5-9.8 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 7.9-11.4 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.4-11.8 QG1 VAL 88 - HA LEU 396 far 0 95 0 - 9.6-14.2 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 7 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-3.8 4.3=100 QB ALA 61 + HA LEU 96 OK 23 85 45 60 3.3-5.9 1602/3343=31, 3310/5.0=18, 1746/3.7=16, 1185/3.0=9...(6) HG LEU 96 - HA LEU 396 far 5 100 5 - 3.2-12.4 QB ALA 61 - HA LEU 396 far 0 85 0 - 5.6-10.9 HB2 LEU 122 - HA LEU 396 far 0 68 0 - 6.0-18.4 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 7.6-12.8 HB3 PRO 109 - HA LEU 396 far 0 96 0 - 8.7-17.5 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 117 - HA LEU 396 far 2 78 3 - 3.7-15.5 HB2 LEU 96 - HA LEU 396 far 0 100 0 - 5.6-14.0 QB ALA 63 - HA LEU 396 far 0 100 0 - 7.5-15.9 HB3 LEU 122 - HA LEU 396 far 0 71 0 - 7.6-18.2 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 8.4-13.3 QB ALA 117 - HA LEU 96 far 0 78 0 - 9.0-10.5 QB ALA 63 - HA LEU 96 far 0 100 0 - 9.0-10.8 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 2.6-3.8 4.3=100 HD2 PRO 58 + HG LEU 96 OK 31 71 50 88 3.3-7.8 2145/3956=31, ~8178=24, 931/2.1=21, ~1747=18...(13) HD2 PRO 58 + HG LEU 396 OK 25 71 40 88 1.8-12.6 ~8242=53, ~1751=15, 914/2.9=14, ~3336=14...(17) HA LEU 96 - HG LEU 396 far 5 100 5 - 3.2-12.4 HA GLU 114 - HG LEU 396 far 0 81 0 - 5.6-17.6 HA GLU 90 - HG LEU 396 far 0 60 0 - 7.3-19.8 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.5-13.7 HA GLU 114 - HG LEU 96 far 0 81 0 - 8.9-13.0 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 3.4-4.1 3.7=100 HD2 PRO 58 + QD1 LEU 96 OK 23 71 38 88 3.0-6.7 2145/1754=33, 3.0/3324=21, 931/2.1=19, ~8178=19...(15) HD2 PRO 58 + QD1 LEU 396 OK 22 71 38 82 3.0-11.2 ~8242=40, ~1751=12, 914/3.1=11, ~8181=10...(18) HA LEU 96 - QD1 LEU 396 far 5 100 5 - 3.4-11.4 HA GLU 114 - QD1 LEU 396 far 4 81 5 - 3.1-14.3 HA GLU 90 - QD1 LEU 396 far 0 60 0 - 5.6-17.9 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 6.5-9.1 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.7-9.9 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): 2 out of 8 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.7-2.9 3.7=74, 3.0/1743=56, 3.8/3327=34, 3.8/3413=32...(21) HD2 PRO 58 + QD2 LEU 96 OK 30 71 65 66 1.4-4.7 2145/1753=21, 3.0/8178=18, 1.8/1751=13, 48/240=10...(12) HD2 PRO 58 - QD2 LEU 396 poor 13 71 33 57 1.6-9.0 ~8242=23, 1.8/1751=12, 927/2.1=7, 914/3.1=7...(12) HA LEU 96 - QD2 LEU 396 far 5 100 5 - 1.6-9.1 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 5.5-13.4 HA GLU 90 - QD2 LEU 396 far 0 60 0 - 5.8-16.1 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 6.6-10.1 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 8.6-11.9 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 8 100 8 - 4.0-9.4 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.7-4.1 4.0=100 HA ARG 123 - QD1 LEU 122 far 2 90 3 - 4.6-6.1 HA GLN 107 - QD1 LEU 122 lone 2 89 25 7 3.9-9.1 5.3/1240=3, 4.4/3609=3, 3.0/1235=1 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 6.2-11.3 HA ARG 123 - QD1 LEU 422 far 0 90 0 - 8.2-16.1 HA LEU 122 - QD1 LEU 422 far 0 100 0 - 8.6-16.7 HA3 GLY 110 - QD1 LEU 122 far 0 57 0 - 9.2-14.1 HA GLN 107 - QD1 LEU 422 far 0 89 0 - 9.8-21.9 Violated in 1 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 11 assignments used, quality = 0.68: HA ARG 123 + QD2 LEU 122 OK 45 90 65 77 2.1-5.9 3.0/3992=15, 5.4/565=14, 3.6/3079=13, ~3989=13...(18) * HA LEU 122 + QD2 LEU 122 OK 42 100 43 99 1.8-3.7 565=91, 2.9/3991=25, 3.0/570=19, ~4014=16...(20) HA GLN 107 - QD2 LEU 122 far 4 89 5 - 3.1-10.2 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 4.3-16.1 HA ARG 123 - QD2 LEU 422 far 0 90 0 - 6.5-16.8 HA LEU 122 - QD2 LEU 422 far 0 100 0 - 6.6-16.9 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 6.9-12.5 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.2-10.3 HA3 GLY 110 - QD2 LEU 386 far 0 38 0 - 8.1-19.5 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 8.7-11.8 HB THR 56 - QD2 LEU 122 far 0 83 0 - 10.0-16.7 Violated in 8 structures by 0.04 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 0 99 0 - 3.1-16.9 HD3 PRO 112 - HA2 GLY 394 far 0 87 0 - 4.7-19.1 HA GLU 113 - HA2 GLY 394 far 0 97 0 - 4.9-20.1 HD3 PRO 58 - HA2 GLY 394 far 0 65 0 - 6.3-19.4 HA3 GLY 94 - HA2 GLY 394 far 0 100 0 - 6.6-21.7 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 7.3-10.8 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 8.8-17.1 HA VAL 104 - HA2 GLY 394 far 0 98 0 - 9.2-21.3 HA ARG 66 - HA2 GLY 394 far 0 96 0 - 9.5-19.8 HA VAL 104 - HA2 GLY 94 far 0 98 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 394 far 5 100 5 - 1.9-20.0 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.4-4.9 HA LEU 62 - HA3 GLY 394 far 0 73 0 - 4.8-17.6 HA2 GLY 94 - HA3 GLY 394 far 0 100 0 - 6.6-21.7 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 8.4-11.9 HA LEU 45 - HA3 GLY 94 far 0 99 0 - 9.8-18.7 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 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 5.1-6.4 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 5.4-14.6 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.8-7.8 HA2 GLY 57 - HA3 GLY 357 far 0 100 0 - 6.6-10.4 HA LEU 118 - HA3 GLY 357 far 0 90 0 - 6.9-16.7 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 7.9-13.8 HA LEU 118 - HA3 GLY 57 far 0 90 0 - 9.3-13.1 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 0 100 0 - 6.6-10.4 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.1-7.5 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 6.7-8.6 HA LEU 68 - HA3 GLY 39 far 0 100 0 - 9.4-13.7 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 - 7.6-17.8 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 67 - HA PRO 340 far 2 97 3 - 6.0-21.5 QB PRO 75 - HA PRO 340 far 0 78 0 - 7.5-20.5 QB PRO 75 - HA PRO 40 far 0 78 0 - 8.3-12.0 QB GLU 67 - HA PRO 40 far 0 97 0 - 9.6-11.9 QG GLU 90 - HA PRO 40 far 0 60 0 - 9.7-15.3 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 9 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 63 97 68 96 2.3-6.3 41/42=87, 2068/46=66 HA LEU 96 + HA PRO 58 OK 27 71 95 41 3.3-5.1 ~3333=13, 3345/2.3=10, 919/1605=9, ~3337=7...(6) HA LEU 96 + HA PRO 358 OK 23 71 45 72 4.2-11.2 ~8254=20, 3341/3.6=17, 984/3.8=14, 3344/3.8=11...(11) HD2 PRO 58 - HA PRO 358 far 5 100 5 - 5.2-9.2 HA TYR 52 - HA PRO 358 far 2 97 3 - 5.9-11.6 HA ALA 63 - HA PRO 358 far 0 97 0 - 8.6-15.0 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.8-10.5 HA GLU 114 - HA PRO 358 far 0 100 0 - 9.4-14.9 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 13 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 10 100 10 - 4.2-10.5 HD2 PRO 97 - HA PRO 58 far 10 100 10 - 4.2-6.7 HA3 GLY 94 - HA PRO 358 lone 2 65 38 10 1.7-16.0 1603/1605=3, 2134/2.3=2, 2141/2.3=2, 112/110=2 HD2 PRO 97 - HA PRO 358 far 0 100 0 - 5.3-11.4 HA GLU 54 - HA PRO 58 far 0 90 0 - 5.6-7.9 HA GLU 113 - HA PRO 58 far 0 89 0 - 6.8-10.7 HA GLU 113 - HA PRO 358 far 0 89 0 - 7.3-12.9 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 8.0-9.4 HD3 PRO 98 - HA PRO 358 far 0 83 0 - 8.6-16.6 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 9.2-11.5 HA VAL 104 - HA PRO 58 far 0 87 0 - 9.3-11.6 HA GLU 54 - HA PRO 358 far 0 90 0 - 9.9-12.2 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 HD3 PRO 58 - HG3 PRO 358 far 5 100 5 - 3.3-7.0 HD2 PRO 97 - HG3 PRO 58 far 5 100 5 - 3.4-8.7 HD2 PRO 97 - HG3 PRO 358 far 5 100 5 - 3.5-11.8 HA GLU 54 - HG2 PRO 398 far 1 56 3 - 3.7-19.9 HA VAL 104 - HG2 PRO 398 far 1 53 3 - 3.3-21.5 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 3.9-17.4 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 5.3-12.3 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 5.4-20.7 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.1-8.6 HD2 PRO 126 - HG2 PRO 398 far 0 66 0 - 6.2-23.1 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 6.6-19.7 HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 6.7-18.1 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 7.0-10.1 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.6 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 7.3-11.3 HD3 PRO 58 - HG2 PRO 398 far 0 69 0 - 7.4-20.2 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 7.5-11.5 HD3 PRO 98 - HG2 PRO 398 far 0 50 0 - 7.7-24.2 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 7.9-16.5 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 8.1-11.0 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 8.4-22.9 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 8.6-13.3 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 8.8-15.6 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 8.9-12.6 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 1 out of 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 20 71 43 66 2.5-12.0 ~8242=26, 3341/2.3=12, ~8254=9, 3344/1.8=7...(16) HD2 PRO 58 - HG3 PRO 358 far 5 100 5 - 3.3-6.9 HA TYR 52 - HG3 PRO 358 far 5 97 5 - 3.4-13.3 HA LEU 96 - HG3 PRO 58 far 4 71 5 - 3.7-7.9 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 5.9-9.3 HD2 PRO 58 - HG2 PRO 398 far 0 69 0 - 6.5-18.5 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 7.2-12.2 HA GLU 114 - HG2 PRO 398 far 0 68 0 - 8.2-25.7 HA LEU 96 - HG2 PRO 398 far 0 41 0 - 8.4-19.9 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.5-8.7 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.7-11.3 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.5-11.6 HA TYR 52 - HG2 PRO 98 far 0 63 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG3 PRO 358 poor 7 100 20 33 2.6-8.7 169/5.0=10, ~2141=9, 118=8, ~2153=8...(6) HA GLU 125 - HG2 PRO 98 far 0 48 0 - 7.1-18.0 HA GLU 125 - HG2 PRO 398 far 0 48 0 - 7.4-22.9 HA PRO 58 - HG2 PRO 398 far 0 69 0 - 9.6-18.6 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 12 98 13 - 1.6-7.1 HG2 PRO 97 - HD2 PRO 58 far 8 76 10 - 4.1-9.1 HG2 PRO 58 - HD2 PRO 358 far 5 100 5 - 2.7-8.2 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 4.5-7.6 QG GLU 54 - HD2 PRO 358 far 0 100 0 - 5.3-11.9 HB VAL 119 - HD2 PRO 358 far 0 98 0 - 5.4-11.9 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 5.7-13.3 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 4 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 5 100 5 - 3.3-6.9 HG2 PRO 98 - HD2 PRO 358 far 0 99 0 - 6.5-18.5 HG3 GLU 113 - HD2 PRO 58 far 0 60 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 5 100 5 - 4.8-7.1 HA GLN 71 - HA PRO 375 far 4 81 5 - 4.6-16.7 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 5.4-11.7 HA GLN 71 - HA PRO 75 far 0 81 0 - 6.2-9.8 HB3 SER 79 - HA PRO 375 far 0 100 0 - 7.4-16.0 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 26 89 30 96 2.0-6.9 2653/4.8=55, 1270/6.0=49, 7.0=42, 2675/3.6=25...(9) HD3 ARG 70 - HA PRO 375 far 2 93 3 - 4.6-14.8 HD3 PRO 75 - HA PRO 375 far 0 100 0 - 6.2-11.1 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 6.4-9.7 QD ARG 74 - HA PRO 375 far 0 89 0 - 6.9-14.0 HD2 ARG 44 - HA PRO 375 far 0 100 0 - 9.5-23.8 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 4.11 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 6.2-11.1 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 - 5.4-11.7 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 - 5.3-11.1 HG3 PRO 40 - HD3 PRO 375 far 0 78 0 - 6.7-21.7 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 9 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 66 99 68 99 2.9-4.8 2.5/2688=57, 2.5/2678=48, 2573/8315=32, ~2682=32...(14) QB GLU 76 - HD3 PRO 75 far 15 100 15 - 3.8-5.8 QG PRO 75 - HD3 PRO 375 far 5 100 5 - 3.7-11.0 QB ARG 70 - HD3 PRO 375 far 5 99 5 - 2.4-10.9 QB GLU 76 - HD3 PRO 375 far 0 100 0 - 5.7-10.2 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.4-10.7 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 7.5-11.0 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 7.7-16.1 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 109 - HA PRO 409 far 0 100 0 - 7.3-27.2 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 1 out of 9 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 17 92 25 74 5.0-6.2 6.0=45, 3644/7.9=18, 8.1/3711=18, 6.5/473=16...(6) HG LEU 89 - HA PRO 109 far 0 89 0 - 7.0-10.0 HG3 PRO 109 - HA PRO 409 far 0 100 0 - 7.2-24.6 HG LEU 89 - HA PRO 409 far 0 89 0 - 8.7-24.5 HG3 ARG 103 - HA PRO 409 far 0 100 0 - 9.1-26.5 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.3-15.5 HB2 ARG 108 - HA PRO 409 far 0 92 0 - 9.7-31.6 HB2 LEU 62 - HA PRO 109 far 0 100 0 - 9.9-15.2 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 5 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HG LEU 96 - HA PRO 409 far 0 96 0 - 8.9-18.3 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.0-10.0 HG LEU 96 - HA PRO 109 far 0 96 0 - 9.2-14.2 HB3 PRO 109 - HA PRO 409 far 0 100 0 - 9.7-24.4 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 2 out of 14 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 50 99 53 97 4.6-4.9 5.3=47, 3.6/3803=40, 3801/2.3=29, 567/3804=25...(13) HA3 GLY 94 - HA PRO 412 far 9 87 10 - 1.8-17.3 HA GLU 113 - HA PRO 412 lone 6 99 35 16 3.1-12.5 3837/3745=8, 3836/3746=5, 3836/2289=2, 3837/2290=2 HA LEU 62 - HA PRO 112 far 0 71 0 - 5.1-7.5 HA LEU 62 - HA PRO 412 far 0 71 0 - 7.4-11.0 HD3 PRO 112 - HA PRO 412 far 0 100 0 - 7.9-14.9 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.9-8.1 HA VAL 104 - HA PRO 112 far 0 98 0 - 8.2-11.4 HA ARG 66 - HA PRO 112 far 0 99 0 - 8.6-11.3 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 8.6-11.6 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 9.1-15.4 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 9.8-12.1 HA ARG 48 - HA PRO 112 far 0 63 0 - 9.9-14.4 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 - 6.4-15.0 HA GLN 64 - HA PRO 412 far 0 95 0 - 8.6-16.7 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 12 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 GLU 113 - HA PRO 412 far 7 97 8 - 1.9-14.6 HB2 LEU 93 - HA PRO 412 lone 3 78 30 13 1.8-17.6 3798/2.3=5, 158/111=3, ~3794=3, 3.1/3743=1 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 4.5-5.7 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 4.8-8.2 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 5.5-6.7 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.7-7.2 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.2-7.7 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 7.0-12.3 QB ALA 61 - HA PRO 412 far 0 92 0 - 8.0-10.3 HB3 PRO 109 - HA PRO 412 far 0 78 0 - 9.1-17.9 HG LEU 118 - HA PRO 412 far 0 68 0 - 9.3-17.0 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.26 A increased from 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 5.2-12.7 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 7.4-9.4 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 7.4-14.8 HG LEU 86 - HA PRO 412 far 0 90 0 - 8.6-18.9 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 16 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 0 96 0 - 4.6-12.7 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 4.9-10.0 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 5.2-8.1 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 5.5-10.0 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.4-7.5 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 6.7-10.2 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.9-8.9 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 7.9-14.2 HB2 GLU 60 - HB3 PRO 412 far 0 63 0 - 8.0-14.8 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 8.2-14.3 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 8.6-12.5 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 8.6-15.3 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 8.7-12.6 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.0-12.9 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 1 out of 11 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLN 91 - HB3 PRO 412 poor 19 97 20 - 2.4-15.6 HA PHE 92 - HB3 PRO 112 far 7 95 8 - 4.0-6.8 HA PHE 92 - HB3 PRO 412 far 2 95 3 - 4.1-11.4 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 4.7-8.6 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 6.2-12.2 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.6-7.0 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 7.0-12.3 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.1-8.9 HB3 SER 111 - HB3 PRO 412 far 0 93 0 - 8.1-16.7 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 9.6-12.8 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 10 97 10 - 2.4-18.3 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.1-6.4 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 5.1-14.3 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 5.9-10.0 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 5.9-9.0 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 6.5-12.9 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 7.6-12.8 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 7.9-11.6 HA GLN 82 - HG2 PRO 412 far 0 65 0 - 8.2-18.9 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HG3 PRO 412 far 0 100 0 - 6.9-11.6 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 7.2-10.8 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 9.7-14.1 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 13 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLN 91 - HG3 PRO 412 far 10 97 10 - 3.8-17.2 HA PHE 92 - HG3 PRO 412 far 5 95 5 - 4.5-13.3 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.1-5.9 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 5.2-12.7 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 5.9-9.5 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.8-9.8 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 7.1-11.9 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 7.6-11.4 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 7.6-11.7 HA GLN 82 - HG3 PRO 412 far 0 65 0 - 7.8-19.6 HA GLN 105 - HG3 PRO 412 far 0 99 0 - 8.6-20.6 HB3 SER 111 - HG3 PRO 412 far 0 93 0 - 8.9-17.6 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 126 far 0 99 0 - 5.0-10.6 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 5.7-14.4 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 7.0-22.1 HB3 PRO 98 - HA PRO 426 far 0 99 0 - 7.9-25.8 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 99 - HA PRO 126 far 10 78 13 - 3.2-14.1 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.0 QB GLU 99 - HA PRO 426 far 0 78 0 - 5.6-18.1 QB GLN 105 - HA PRO 426 far 0 65 0 - 8.2-27.5 HB2 GLN 101 - HA PRO 126 far 0 97 0 - 9.2-19.9 QB GLN 105 - HA PRO 126 far 0 65 0 - 9.5-19.3 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.3-4.5 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-7.0 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 5.6-15.6 QG GLU 99 - HB3 PRO 426 far 0 68 0 - 7.5-19.0 QB GLN 107 - HB2 PRO 409 far 0 90 0 - 8.4-22.9 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 8.7-19.2 HG2 PRO 97 - HB2 PRO 409 far 0 59 0 - 9.0-18.6 QG GLU 99 - HB2 PRO 409 far 0 64 0 - 10.0-17.8 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 2 90 3 - 3.5-7.8 QA GLY 128 - QG PRO 426 far 0 90 0 - 7.1-28.1 HD3 PRO 98 - QG PRO 426 far 0 95 0 - 7.3-21.3 HD3 PRO 98 - QG PRO 126 far 0 95 0 - 8.3-18.2 HA VAL 104 - QG PRO 126 far 0 71 0 - 9.1-15.7 HA VAL 104 - QG PRO 426 far 0 71 0 - 9.9-25.3 Violated in 0 structures by 0.00 A. Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100 HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100 Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100 Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A): 1 out of 15 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 13 87 15 - 1.4-6.4 HB2 LEU 89 - HB2 PRO 412 far 4 87 5 - 2.3-13.4 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.1-8.1 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 6.3-16.9 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 7.3-10.2 HG3 GLU 76 - HB3 PRO 38 far 0 89 0 - 7.8-16.8 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 7.9-15.5 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 8.0-10.5 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 8.2-15.8 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 8.3-11.4 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 8.6-8.8 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.7-12.3 HG3 GLU 67 - HB3 PRO 38 far 0 95 0 - 8.7-15.0 HG2 PRO 40 - HB3 PRO 338 far 0 100 0 - 9.9-25.8 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 LEU 87 - HB2 PRO 412 far 0 53 0 - 4.9-15.6 HA ALA 95 - HB2 PRO 412 far 0 57 0 - 5.7-16.1 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 7.4-10.1 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 11 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 - 5.1-20.3 HA GLU 54 - HA PRO 398 far 0 100 0 - 5.2-20.7 HD2 PRO 97 - HA PRO 398 far 0 89 0 - 6.2-19.1 QA GLY 128 - HA PRO 98 far 0 100 0 - 6.6-20.5 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.0-7.1 HD2 PRO 126 - HA PRO 98 far 0 95 0 - 8.0-18.3 HD3 PRO 98 - HA PRO 398 far 0 100 0 - 8.6-23.9 HA GLU 54 - HA PRO 98 far 0 100 0 - 9.2-11.5 HD2 PRO 126 - HA PRO 398 far 0 95 0 - 9.2-25.3 QA GLY 128 - HA PRO 398 far 0 100 0 - 9.7-24.5 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 13 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 LEU 118 - HA PRO 398 far 2 85 3 - 4.0-22.5 HG3 PRO 97 - HA PRO 398 far 0 100 0 - 5.0-19.5 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.6-6.9 QB GLU 114 - HA PRO 398 far 0 96 0 - 6.8-21.8 QB GLN 105 - HA PRO 398 far 0 99 0 - 6.9-24.4 QB GLN 105 - HA PRO 98 far 0 99 0 - 7.2-9.0 HG2 PRO 109 - HA PRO 398 far 0 100 0 - 7.4-24.6 HB3 PRO 58 - HA PRO 398 far 0 65 0 - 7.5-17.0 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 7.9-13.2 QB GLN 59 - HA PRO 398 far 0 99 0 - 8.9-20.3 HG3 PRO 98 - HA PRO 398 far 0 100 0 - 9.2-26.6 HB2 GLU 60 - HA PRO 398 far 0 73 0 - 9.9-21.9 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 17 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 104 - HA PRO 398 far 0 76 0 - 4.1-21.0 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 4.2-22.6 QB ARG 123 - HA PRO 398 far 0 92 0 - 4.3-20.9 QB GLU 54 - HA PRO 398 far 0 60 0 - 5.2-19.1 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 6.6-22.4 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.9-8.5 HG LEU 93 - HA PRO 398 far 0 99 0 - 7.5-25.3 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.7-9.9 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.0-11.5 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.3-13.0 QB ARG 123 - HA PRO 98 far 0 92 0 - 8.6-12.6 HB2 GLU 113 - HA PRO 398 far 0 63 0 - 8.8-26.0 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 8.9-15.4 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 9.1-27.1 HB3 PRO 126 - HA PRO 398 far 0 99 0 - 9.8-26.7 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 58 - HA PRO 398 far 0 99 0 - 6.2-18.1 HG3 PRO 58 - HA PRO 98 far 0 99 0 - 8.0-14.0 HG2 PRO 98 - HA PRO 398 far 0 100 0 - 8.8-25.7 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 12 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 35 48 2.9-13.9 8242/4.5=27, 3341/3.8=7, 1751/3327=6, 2160/228=6...(8) HA GLU 54 - HD3 PRO 97 far 0 95 0 - 4.4-6.1 HD2 PRO 97 - HD3 PRO 397 far 0 100 0 - 4.6-12.9 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 5.1-8.4 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.5-5.8 HD3 PRO 98 - HD3 PRO 397 far 0 89 0 - 5.8-17.7 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 6.2-14.4 HA VAL 104 - HD3 PRO 397 far 0 81 0 - 6.5-16.3 HA GLU 113 - HD3 PRO 397 far 0 83 0 - 8.0-17.6 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.1-9.8 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 97 - HD2 PRO 397 far 0 100 0 - 4.6-12.9 QD ARG 103 - HD2 PRO 397 far 0 99 0 - 7.4-16.9 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 8.2-11.0 QD ARG 124 - HD2 PRO 97 far 0 92 0 - 9.2-16.6 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): 3 out of 12 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.2-2.6 2.5=100 HD3 PRO 58 + HA PRO 397 OK 27 100 38 73 3.9-17.2 8242/5.8=52, 1108/3.6=13, 3341/4.8=13, 2162/5.9=12...(7) HD2 PRO 97 - HA PRO 397 far 15 100 15 - 5.1-16.7 HA GLU 54 - HA PRO 97 far 14 95 15 - 5.8-9.0 HA VAL 104 - HA PRO 397 far 4 81 5 - 3.1-18.3 HA GLU 54 - HA PRO 397 lone 0 95 38 1 2.7-17.0 HD3 PRO 98 - HA PRO 397 far 0 89 0 - 8.1-21.6 QA GLY 128 - HA PRO 97 far 0 83 0 - 8.4-20.4 HA GLU 113 - HA PRO 397 far 0 83 0 - 8.7-21.3 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 9.0-11.2 HD2 PRO 126 - HA PRO 397 far 0 100 0 - 9.9-22.3 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 97 - HA PRO 397 far 18 100 18 - 4.6-16.5 QD ARG 103 - HA PRO 397 far 5 99 5 - 5.3-19.7 QD ARG 103 - HA PRO 97 far 0 99 0 - 7.7-10.9 HB2 PHE 50 - HA PRO 97 far 0 76 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 97 - HA PRO 397 far 0 100 0 - 6.6-19.8 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 4 out of 14 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLN 101 + HA PRO 97 OK 71 78 100 90 3.5-4.8 3.0/3518=70, 3506/6.4=34, 3507/6.4=31, 1184/5.7=15...(6) QB GLU 99 + HA PRO 97 OK 52 97 55 98 5.6-6.2 3.2/1190=73, ~3444=47, ~3445=45, 7.5=39...(7) HG3 GLN 101 + HA PRO 97 OK 40 87 48 98 3.4-6.4 1.8/3518=82, 4092/6.4=40, 4094/4.5=35, 4090/6.1=34...(8) HB2 GLN 101 - HA PRO 397 far 4 78 5 - 5.7-19.2 HB3 PRO 97 - HA PRO 397 far 3 100 3 - 6.0-19.2 QB GLU 54 - HA PRO 97 far 2 89 3 - 5.5-9.1 QB GLU 54 - HA PRO 397 lone 0 89 38 1 3.0-15.9 HG3 GLN 101 - HA PRO 397 far 0 87 0 - 6.4-19.7 QB GLU 99 - HA PRO 397 far 0 97 0 - 6.9-18.3 HB3 GLU 60 - HA PRO 397 far 0 57 0 - 7.5-20.0 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 8.5-18.7 HB2 GLU 125 - HA PRO 397 far 0 73 0 - 9.0-21.4 HB3 GLU 60 - HA PRO 97 far 0 57 0 - 9.6-13.1 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 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.4-4.7 4.6=100 HB2 LEU 118 - HA PRO 397 far 4 81 5 - 5.6-20.8 HB3 PRO 58 - HA PRO 397 far 2 71 3 - 5.9-14.0 HG3 PRO 97 - HA PRO 397 lone 0 100 28 1 4.1-17.2 HB2 GLU 60 - HA PRO 397 far 0 68 0 - 6.4-18.4 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 6.8-11.3 HG3 PRO 98 - HA PRO 397 far 0 100 0 - 6.9-24.2 QB GLN 59 - HA PRO 397 far 0 97 0 - 7.1-18.0 QB GLN 105 - HA PRO 397 far 0 100 0 - 7.5-21.1 QB GLU 114 - HA PRO 397 far 0 93 0 - 8.3-20.5 HB2 GLU 60 - HA PRO 97 far 0 68 0 - 8.7-11.9 HG2 PRO 109 - HA PRO 397 far 0 99 0 - 9.2-20.5 QB GLN 105 - HA PRO 97 far 0 100 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 2 out of 11 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 QG GLU 54 + HA PRO 97 OK 22 83 80 34 4.2-7.2 3380/3.6=14, 2188/3.6=9, 3390/2.3=8, ~3399=3 HG2 PRO 58 - HA PRO 397 far 13 76 18 - 4.0-16.8 HG2 PRO 97 - HA PRO 397 far 10 100 10 - 5.3-17.8 HB VAL 119 - HA PRO 397 far 5 93 5 - 5.4-15.2 QG GLU 54 - HA PRO 397 lone 0 83 33 1 3.7-17.3 QB GLN 107 - HA PRO 397 far 0 92 0 - 6.2-20.0 HB VAL 119 - HA PRO 97 far 0 93 0 - 6.7-10.5 QG GLU 125 - HA PRO 97 far 0 83 0 - 7.3-17.1 QG GLU 125 - HA PRO 397 far 0 83 0 - 7.9-19.3 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 9.6-11.9 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): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-5.1 5.2=92, 1834/3.0=64, ~705=46, ~709=42...(11) HB2 CYS 69 - HA ARG 44 poor 10 99 35 28 3.4-7.2 312/1843=16, 6.8/2497=6, 6.0/1152=5, 1813/3.0=3 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.2-9.8 HB2 CYS 69 - HA ARG 344 far 0 99 0 - 7.3-14.0 HD3 ARG 44 - HA ARG 344 far 0 100 0 - 9.1-21.0 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 1.8-5.1 5.2=100 HD3 ARG 70 - HA ARG 344 far 11 85 13 - 3.9-21.0 QD ARG 74 - HA ARG 344 far 0 96 0 - 7.4-18.2 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 7.5-11.7 QD ARG 74 - HA ARG 44 far 0 96 0 - 7.6-10.3 HD3 PRO 75 - HA ARG 344 far 0 100 0 - 8.1-21.4 HD2 ARG 44 - HA ARG 344 far 0 100 0 - 8.9-22.3 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 9.5-12.1 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 5 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 - 5.6-8.2 QD1 LEU 73 - HA ARG 344 far 0 93 0 - 7.0-11.2 QD2 LEU 62 - HA ARG 344 far 0 98 0 - 8.7-14.4 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 poor 15 95 58 27 3.1-5.9 2524/1843=17, 3.1/2497=10, 6.0/1149=3 HG3 ARG 70 - HA ARG 344 far 7 68 10 - 4.5-22.0 HB3 LEU 68 - HA ARG 344 far 0 95 0 - 8.3-17.4 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 8.7-11.6 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 2.1-4.1 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 5 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.1-3.7 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 5.8-8.4 QD2 LEU 65 - HA ARG 344 far 0 99 0 - 8.6-12.6 HG2 ARG 44 - HA ARG 344 far 0 100 0 - 9.8-20.1 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 - 8.1-11.3 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.2-16.1 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.81 A increased from 3.39 A): 2 out of 12 assignments used, quality = 0.98: * HA ARG 46 + QD ARG 46 OK 97 100 100 97 3.2-4.0 53=72, 2.9/661=57, ~664=37, ~1961=31...(6) HA ILE 100 + QD ARG 103 OK 27 53 58 90 1.9-4.8 3548/2.5=36, 3455/3.3=27, 4005/4007=20, 3461=20...(18) QA GLY 127 - QD ARG 103 far 13 90 15 - 2.1-13.1 QA GLY 121 - QD ARG 403 far 2 97 3 - 4.1-18.9 QA GLY 106 - QD ARG 103 far 0 55 0 - 4.5-6.9 QA GLY 121 - QD ARG 103 far 0 97 0 - 5.2-9.7 HA GLN 105 - QD ARG 103 far 0 95 0 - 5.9-9.3 HA GLN 71 - QD ARG 46 far 0 100 0 - 6.0-9.8 QA GLY 127 - QD ARG 403 far 0 90 0 - 6.8-20.2 HA ILE 100 - QD ARG 403 far 0 53 0 - 9.1-17.9 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.7-16.6 HA PRO 112 - QD ARG 103 far 0 97 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 4.49 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 2.0-4.6 4.3=100 QD ARG 48 - HA ARG 348 far 0 100 0 - 7.4-20.4 Violated in 1 structures by 0.00 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 8 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 - 7.3-8.7 HG LEU 86 - HA ARG 48 far 0 76 0 - 7.7-14.2 HG LEU 87 - HA ARG 48 far 0 68 0 - 8.2-11.4 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 8.6-12.8 QB ARG 48 - HA ARG 348 far 0 100 0 - 8.6-19.2 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 9.2-12.5 QB LEU 84 - HA ARG 48 far 0 65 0 - 9.2-12.3 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 11 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-3.5 3.4=100 QG ARG 66 - HA ARG 348 far 11 65 18 - 2.1-19.1 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.7-8.0 QB ALA 43 - HA ARG 48 far 0 98 0 - 6.4-9.2 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.9-8.3 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.3-9.1 QB ALA 95 - HA ARG 348 far 0 99 0 - 7.7-13.8 QG ARG 48 - HA ARG 348 far 0 100 0 - 8.3-20.3 QG ARG 66 - HA ARG 48 far 0 65 0 - 8.6-11.7 QB ALA 43 - HA ARG 348 far 0 98 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.2-3.5 3.4=100 HA ARG 48 - QG ARG 348 far 0 100 0 - 8.3-20.3 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 8.8-17.4 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 3 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 - 8.2-15.5 HA ARG 48 - QB ARG 348 far 0 100 0 - 8.6-19.2 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.38 A increased from 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 2.0-4.6 4.3=100 HA ARG 48 - QD ARG 348 far 0 100 0 - 7.4-20.4 Violated in 4 structures by 0.01 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 4.29 A increased from 3.81 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 70 + HA ARG 70 OK 100 100 100 100 3.1-4.8 3.0/1193=72, 5.2=58, 1.8/2578=57, 3.0/213=54...(12) HD3 PRO 75 + HA ARG 70 OK 93 93 100 100 3.1-4.5 2688=92, 8315/2996=69, 1.8/2687=60, 2704/314=51...(13) HD3 ARG 70 - HA ARG 370 far 5 100 5 - 3.2-14.1 HD3 PRO 75 - HA ARG 370 far 5 93 5 - 3.4-13.5 HD2 ARG 44 - HA ARG 370 far 2 85 3 - 4.8-20.8 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 8.1-11.6 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 2.1-2.9 3.9=88, 213/1.8=55, 3.0/2607=44, 2996/2574=42...(13) HA ARG 70 - HG2 ARG 370 far 4 78 5 - 3.4-13.5 Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 14 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.9 1193=96, 1.8/213=54, 2607/3.0=43, 2574/2996=42...(13) QB LEU 84 + HA ARG 70 OK 37 97 43 91 3.0-6.0 2.3/2996=69, 8249/3.0=29, ~8321=22, ~2573=20...(7) ?HB3 LEU 73 - HA ARG 70 poor 17 29 58 - 3.2-5.2 QE MET 83 - HA ARG 70 far 8 60 13 - 3.7-5.5 HG2 ARG 70 - HA ARG 370 far 5 100 5 - 3.4-13.5 QD LYS 80 - HA ARG 70 far 0 100 0 - 4.4-9.9 QB LEU 84 - HA ARG 370 far 0 97 0 - 6.0-9.6 QE MET 83 - HA ARG 370 far 0 60 0 - 6.2-10.1 QD LYS 80 - HA ARG 370 far 0 100 0 - 7.5-14.8 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 8.1-17.2 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 8.5-12.0 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 9.2-11.5 HB2 LEU 45 - HA ARG 370 far 0 97 0 - 10.0-23.8 Violated in 0 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ARG 78 - HA ARG 378 far 0 100 0 - 8.0-16.4 HG3 ARG 70 - HA ARG 378 far 0 100 0 - 9.0-19.5 HG3 ARG 70 - HA ARG 78 far 0 100 0 - 9.5-13.2 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 2.0-3.5 3.8=100 HB3 LYS 80 - HA ARG 378 far 0 85 0 - 5.3-18.0 HG3 ARG 78 - HA ARG 378 far 0 100 0 - 7.6-17.7 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-4.3 4.4=100 QD ARG 123 - HA ARG 423 far 0 100 0 - 6.5-15.3 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.2-5.4 HA LEU 122 - QB ARG 423 far 0 90 0 - 6.8-18.2 HA ARG 123 - QB ARG 423 far 0 100 0 - 7.4-16.2 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 2 98 3 - 3.3-10.5 QD ARG 123 - HG3 ARG 423 far 0 100 0 - 5.2-13.7 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 6.1-18.7 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 5 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 - 3.9-14.5 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 4.1-11.8 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 5.9-20.1 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 7.2-13.2 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 11 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 4.0-9.3 HB3 PRO 98 - HA ARG 423 far 0 92 0 - 4.9-23.1 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 5.5-22.4 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.8-12.1 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.2-11.2 QB ARG 123 - HA ARG 423 far 0 100 0 - 7.4-16.2 HB2 GLU 53 - HA ARG 123 far 0 100 0 - 7.5-16.1 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 7.7-12.1 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 8.1-13.0 HG LEU 93 - HA ARG 423 far 0 76 0 - 8.3-24.2 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): 1 out of 9 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.8 3.7=100 HB2 LEU 122 - HA ARG 123 poor 17 68 25 - 4.0-5.8 HG2 ARG 103 - HA ARG 123 far 12 97 13 - 3.8-10.2 HB ILE 100 - HA ARG 123 far 10 99 10 - 3.8-6.8 HB3 ARG 124 - HA ARG 123 far 2 76 3 - 4.0-6.1 HG2 ARG 123 - HA ARG 423 far 0 100 0 - 7.8-18.2 HB2 LEU 122 - HA ARG 423 far 0 68 0 - 7.9-18.7 HB ILE 100 - HA ARG 423 far 0 99 0 - 8.7-16.8 HG2 ARG 103 - HA ARG 423 far 0 97 0 - 9.4-22.3 Violated in 4 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.52 A increased from 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-3.9 4033=96, 4043/3.0=46, ~4044=30, ~3565=30...(11) HG3 ARG 103 - HA ARG 123 poor 20 98 20 - 2.5-8.5 HG3 ARG 123 - HA ARG 423 far 0 100 0 - 6.7-18.7 Violated in 3 structures by 0.03 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 4.42 A increased from 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-4.3 4.4=100 HA LEU 122 - QD ARG 123 far 0 90 0 - 5.2-7.0 HA LEU 122 - QD ARG 423 far 0 90 0 - 5.2-17.2 HA ARG 123 - QD ARG 423 far 0 100 0 - 6.5-15.3 Violated in 0 structures by 0.00 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 4.9-7.1 HB ILE 100 - HA ARG 124 far 0 90 0 - 7.4-10.8 HB3 GLU 53 - HA ARG 124 far 0 99 0 - 9.2-20.0 HG2 ARG 123 - HA ARG 424 far 0 76 0 - 9.5-22.1 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 2.2-3.0 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 2 assignments used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 HA ARG 124 - QG ARG 424 far 0 100 0 - 9.7-22.8 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 3.4-4.3 574=94, 573/2.1=92, 3.0/4051=88, 3.0/4052=86...(8) Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.9-4.2 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-3.5 3.8=100 HD3 PRO 75 - HA ARG 374 far 4 89 5 - 2.6-12.2 HD2 ARG 44 - HA ARG 374 far 0 96 0 - 5.6-21.0 QD ARG 74 - HA ARG 374 far 0 100 0 - 6.6-13.0 HD2 ARG 44 - HA ARG 74 far 0 96 0 - 9.5-13.7 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=10...(6) QG ARG 74 - HA ARG 374 far 0 100 0 - 5.0-11.9 QB ALA 43 - HA ARG 74 far 0 76 0 - 6.0-8.3 QG ARG 66 - HA ARG 74 far 0 100 0 - 7.0-11.2 QG ARG 66 - HA ARG 374 far 0 100 0 - 7.4-14.3 QB ALA 43 - HA ARG 374 far 0 76 0 - 8.3-16.1 Violated in 0 structures by 0.00 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 15 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.3 3.2=100 QE MET 83 - QD ARG 74 far 9 73 13 - 2.5-5.7 HG LEU 84 - QD ARG 74 far 8 81 10 - 1.8-9.4 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 5.3-10.1 HB3 GLU 41 - QD ARG 374 far 0 100 0 - 5.6-22.9 HB3 ARG 74 - QD ARG 374 far 0 100 0 - 6.4-13.5 QE MET 83 - QD ARG 374 far 0 73 0 - 6.9-10.6 HG LEU 87 - QD ARG 74 far 0 97 0 - 7.8-10.4 HG LEU 87 - QD ARG 374 far 0 97 0 - 7.9-12.3 HG3 PRO 112 - QD ARG 74 far 0 73 0 - 8.0-17.8 HG LEU 86 - QD ARG 74 far 0 99 0 - 8.4-13.1 HG LEU 84 - QD ARG 374 far 0 81 0 - 8.4-13.9 HG2 ARG 78 - QD ARG 374 far 0 60 0 - 8.9-16.0 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.0-14.0 QB ARG 48 - QD ARG 374 far 0 92 0 - 9.5-18.9 Violated in 1 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.97: * HB2 ARG 74 + QD ARG 74 OK 97 100 100 97 1.9-3.3 3.2=91, 3.0/2653=33, ~1265=22, 3.9/994=14...(7) HB3 GLU 81 - QD ARG 74 far 0 87 0 - 5.7-15.2 HB2 ARG 74 - QD ARG 374 far 0 100 0 - 7.6-14.2 HB2 LEU 65 - QD ARG 74 far 0 71 0 - 8.0-14.2 QB ARG 46 - QD ARG 74 far 0 100 0 - 8.2-11.2 HB3 PRO 112 - QD ARG 74 far 0 95 0 - 9.6-17.7 Violated in 1 structures by 0.01 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.2-4.2 3636=100, 1.8/3635=90, 3641/3.0=73, ~3644=50...(7) HD3 ARG 108 - HA GLN 107 far 5 61 8 - 2.8-7.9 Violated in 0 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 9 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.8 3635=100, 1.8/3636=85, 3644/3.0=80, 3642/3.0=77...(8) HB2 PHE 50 - HA ALA 61 far 12 67 18 - 3.9-6.6 HD2 ARG 108 - HA GLN 107 far 3 61 5 - 3.8-7.3 HB2 PHE 50 - HA ALA 361 far 2 67 3 - 4.0-15.9 QD ARG 103 - HA GLN 107 far 1 33 3 - 5.1-10.5 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 6.8-11.7 QD ARG 103 - HA ARG 108 far 0 65 0 - 7.2-13.0 QD ARG 103 - HA GLN 407 far 0 33 0 - 8.7-24.8 HB2 PHE 47 - HA ALA 361 far 0 75 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 poor 17 61 28 - 4.2-5.8 QB GLN 91 - HA ALA 361 far 7 46 15 - 3.3-13.0 QB GLN 91 - HA ALA 61 far 0 46 0 - 5.9-7.7 HG LEU 89 - HA ARG 108 far 0 78 0 - 6.8-11.7 HB3 LEU 87 - HA ALA 361 far 0 55 0 - 8.8-14.7 HB3 LEU 87 - HA ALA 61 far 0 55 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 1 out of 13 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 12 61 38 52 3.9-5.8 3648=23, 1.8/3647=18, 3644/8.2=9, 8.6/508=7...(6) HG3 PRO 109 - HA ARG 108 far 7 92 8 - 4.2-4.9 HB2 LEU 62 - HA ALA 361 far 0 69 0 - 4.6-12.1 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.5-6.0 QB ARG 48 - HA ALA 361 far 0 57 0 - 6.1-16.4 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.2-7.5 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.6-10.6 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 7.3-10.7 HG3 ARG 103 - HA GLN 407 far 0 44 0 - 7.8-27.6 QB ARG 48 - HA ALA 61 far 0 57 0 - 8.6-10.6 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.4-13.6 QB LEU 84 - HA ALA 61 far 0 71 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 15 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.1 3.4=100 QB ALA 63 - HA ALA 361 poor 16 53 30 - 3.0-11.8 QG ARG 108 - HA GLN 107 far 3 61 5 - 3.3-6.0 QB ALA 63 - HA ALA 61 far 1 53 3 - 4.1-5.1 QB ALA 117 - HA ARG 408 far 0 99 0 - 5.7-19.7 QB ALA 117 - HA ALA 361 far 0 73 0 - 6.7-14.2 QB ALA 117 - HA GLN 407 far 0 59 0 - 6.9-20.1 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 7.2-10.8 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 7.5-9.8 HB2 LEU 96 - HA ALA 361 far 0 62 0 - 7.9-15.5 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.2-9.5 QB ALA 117 - HA ARG 108 far 0 99 0 - 8.5-10.8 QB ALA 117 - HA ALA 61 far 0 73 0 - 8.7-12.6 HB2 LEU 96 - HA ARG 408 far 0 90 0 - 8.8-23.2 HB2 LEU 96 - HA GLN 407 far 0 49 0 - 9.6-22.5 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 2 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 - 5.1-6.8 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 7.2-11.4 HB3 ARG 108 - QG ARG 408 far 0 100 0 - 9.9-32.1 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 1 out of 12 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.6-5.1 5.3=91, 3.0/2439=71, 184/1.8=64, ~940=58...(14) HA LEU 62 - HD3 ARG 66 poor 17 85 20 - 3.7-8.2 HA LYS 80 - HD2 ARG 378 poor 13 66 20 - 4.6-16.6 HA LEU 62 - HD3 ARG 366 far 6 85 8 - 4.9-12.6 HA ARG 66 - HD3 ARG 366 lone 4 100 20 19 3.4-13.1 6.3/8285=5, 1292=4, 103/298=4, 1290/1.8=4 HD3 PRO 112 - HD3 ARG 66 far 2 99 3 - 5.7-13.9 HD3 PRO 112 - HD3 ARG 366 far 2 99 3 - 5.8-14.4 HA GLU 113 - HD3 ARG 66 far 0 100 0 - 5.9-15.0 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 6.0-8.1 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 7.5-16.2 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 7.6-14.2 HA GLU 113 - HD3 ARG 366 far 0 100 0 - 8.8-15.7 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 2 out of 14 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.8-5.0 5.3=96, 1289/1.8=80, 3.0/2441=74, 8234/3150=72...(14) HA LEU 62 + HD2 ARG 66 OK 29 85 43 80 3.9-7.0 4.8/2422=44, 211/2441=19, 2369/8.8=17, 2368/8.8=16...(10) HA LYS 80 - HD2 ARG 378 poor 16 63 25 - 4.6-16.6 HA GLU 113 - HD2 ARG 66 far 12 100 13 - 5.4-13.6 HA LEU 62 - HD2 ARG 366 far 8 85 10 - 4.7-11.7 HD3 PRO 112 - HD2 ARG 66 far 7 99 8 - 4.6-13.1 HA ARG 66 - HD2 ARG 366 poor 6 100 25 25 2.8-12.7 8234/3150=11, 6.3/2360=6, 3823/2436=4, 1292/1.8=4 HD3 PRO 112 - HD2 ARG 366 far 2 99 3 - 5.4-15.3 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 6.0-8.1 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 7.1-14.1 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 7.7-16.5 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 8.6-14.2 HA2 GLY 110 - HD2 ARG 66 far 0 85 0 - 9.4-20.0 HA3 GLY 94 - HD2 ARG 366 far 0 96 0 - 9.9-22.7 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.35 A increased from 5.03 A): 1 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.6-5.1 5.3=100 HD3 ARG 66 - HA ARG 366 lone 5 100 28 17 3.4-13.1 8285/6.3=5, 298/103=4, 1.8/1290=4, 1289=4 HB3 PHE 92 - HA GLU 413 far 4 50 8 - 2.6-13.7 HB3 PHE 92 - HA GLU 113 far 3 50 5 - 5.5-8.2 HB3 PHE 47 - HA ARG 66 far 2 100 3 - 5.9-8.8 HD3 ARG 66 - HA GLU 113 far 1 58 3 - 5.9-15.0 HB3 PHE 47 - HA ARG 366 far 0 100 0 - 6.8-16.7 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 7.0-9.6 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 8.8-12.8 HD3 ARG 66 - HA GLU 413 far 0 58 0 - 8.8-15.7 Violated in 0 structures by 0.00 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-4.2 4.0=100 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 7 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.0-3.6 2203=96, 2219/2.9=39, 2220/3.6=37, ~835=35...(13) HG3 GLN 59 - HA GLN 359 far 15 100 15 - 1.9-8.9 HG2 GLU 113 - HA GLN 59 far 0 90 0 - 4.5-10.0 QB GLU 90 - HA GLN 359 far 0 78 0 - 6.5-17.9 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 7.9-12.0 HG2 GLU 113 - HA GLN 359 far 0 90 0 - 8.0-10.6 QB GLU 90 - HA ARG 46 far 0 39 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A): 2 out of 17 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-2.7 3.0=100 QB ARG 70 + HA GLU 67 OK 32 57 78 74 2.1-3.8 3.2/2593=27, 989/196=21, 3.2/2591=21, 2.5/2596=16...(8) HB2 GLU 113 - HA GLU 360 far 0 96 0 - 4.3-16.3 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 5.3-19.2 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 6.0-17.5 QG PRO 75 - HA GLU 367 far 0 74 0 - 6.1-15.3 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 6.2-16.2 QG PRO 75 - HA GLU 67 far 0 74 0 - 6.8-9.7 QB ARG 70 - HA GLU 367 far 0 57 0 - 7.1-12.0 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 7.5-19.9 QB GLN 82 - HA GLU 367 far 0 89 0 - 7.5-18.4 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 7.7-13.2 HG LEU 93 - HA GLU 60 far 0 99 0 - 8.7-15.9 HG LEU 93 - HA GLU 360 far 0 99 0 - 8.9-19.8 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 9.2-18.9 HB3 PRO 97 - HA GLU 360 far 0 57 0 - 9.3-20.1 QB GLU 76 - HA GLU 367 far 0 81 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.94 A increased from 3.32 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.0-4.1 3.7=100 HG2 GLU 67 + HA GLU 67 OK 70 70 100 100 3.0-3.7 4.1=89, 1.8/1364=70, 2472/3.0=48, ~951=35...(11) HB2 LEU 87 - HA GLU 367 far 0 54 0 - 5.5-16.4 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 6.3-12.5 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 7.5-9.4 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.3-12.7 HG2 GLN 101 - HA GLU 360 far 0 83 0 - 9.6-20.1 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 4.02 A increased from 3.39 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.8-4.1 3.7=100 HA PHE 50 - HG3 GLN 64 far 8 81 10 - 3.1-8.3 HA ALA 63 - HG3 GLN 64 far 2 85 3 - 4.6-6.6 HA PHE 50 - HG3 GLN 364 far 0 81 0 - 5.3-19.1 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 5.4-7.9 HA ALA 63 - HG3 GLN 364 far 0 85 0 - 6.3-14.9 HD2 PRO 112 - HG3 GLN 364 far 0 95 0 - 6.5-17.7 HA TYR 52 - HG3 GLN 364 far 0 85 0 - 7.9-17.7 HA GLN 64 - HG3 GLN 364 far 0 100 0 - 8.3-16.7 Violated in 2 structures by 0.01 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 2.7-3.9 3.7=100 HA ALA 63 - HG2 GLN 64 poor 17 85 20 - 4.4-6.0 HA PHE 50 - HG2 GLN 64 far 2 81 3 - 4.7-8.4 HA PHE 50 - HG2 GLN 364 far 0 81 0 - 5.2-20.1 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 5.3-8.7 HD2 PRO 112 - HG2 GLN 364 far 0 95 0 - 6.4-17.8 HA ALA 63 - HG2 GLN 364 far 0 85 0 - 6.5-15.6 HA TYR 52 - HG2 GLN 364 far 0 85 0 - 7.7-17.3 HA GLN 64 - HG2 GLN 364 far 0 100 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.98 A increased from 3.35 A): 1 out of 13 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-4.1 3.7=100 HG2 GLN 59 - HA TYR 352 far 9 51 18 - 1.9-18.5 HG2 GLU 113 - HA GLN 364 far 4 89 5 - 4.2-17.2 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 5.4-7.9 HB3 CYS 69 - HA GLN 364 far 0 68 0 - 6.9-15.9 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 6.9-15.9 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.0-9.8 HG3 GLN 64 - HA TYR 352 far 0 71 0 - 7.9-17.7 HG3 GLN 64 - HA GLN 364 far 0 100 0 - 8.3-16.7 QB GLU 90 - HA GLN 364 far 0 97 0 - 8.7-19.0 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 9.0-10.9 HG2 GLU 113 - HA TYR 352 far 0 56 0 - 9.2-19.5 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 9.3-13.0 Violated in 2 structures by 0.01 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 2 out of 16 assignments used, quality = 0.98: * HB3 GLN 64 + HA GLN 64 OK 97 100 100 97 2.2-2.3 3.0=86, 910/3.0=34, ~909=20, ~2343=19...(10) QB GLU 67 + HA GLN 64 OK 33 85 65 60 2.2-3.8 2466=26, 3.3/214=17, 2.5/2454=17, 2.5/2453=16 QG GLU 53 - HA TYR 52 far 9 63 15 - 3.3-3.9 HB2 GLU 60 - HA TYR 352 far 0 59 0 - 3.5-13.7 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 3.7-6.2 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.2-7.6 QB GLU 85 - HA GLN 364 far 0 87 0 - 5.6-16.8 HB2 LEU 68 - HA GLN 364 far 0 78 0 - 7.2-17.0 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 7.5-10.1 QG GLU 53 - HA TYR 352 far 0 63 0 - 7.6-16.7 QB GLN 71 - HA GLN 64 far 0 100 0 - 7.9-10.1 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 8.0-9.2 QB GLU 114 - HA GLN 364 far 0 65 0 - 9.2-20.1 QG GLU 53 - HA GLN 64 far 0 96 0 - 9.7-11.7 QG GLU 90 - HA GLN 364 far 0 100 0 - 9.7-20.7 QB GLU 114 - HA TYR 352 far 0 39 0 - 10.0-19.1 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 2.2-2.9 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.1-8.8 HG3 GLU 114 - HG2 GLN 364 far 0 95 0 - 6.5-20.4 HB2 LEU 89 - HG2 GLN 364 far 0 89 0 - 8.6-17.6 HB2 GLN 64 - HG2 GLN 364 far 0 100 0 - 8.7-15.8 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 11 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 4.6-6.3 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.9-7.0 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.1-9.4 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 6.6-9.1 QB GLU 85 - HG2 GLN 364 far 0 87 0 - 7.8-17.1 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 7.8-18.7 HB2 LEU 68 - HG2 GLN 364 far 0 78 0 - 8.8-18.0 QG GLU 90 - HG2 GLN 364 far 0 100 0 - 8.9-21.0 HB2 GLU 60 - HG2 GLN 364 far 0 92 0 - 9.2-14.6 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 9.5-18.0 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.53 A increased from 3.14 A): 2 out of 7 assignments used, quality = 0.99: * HG3 GLN 71 + HA GLN 71 OK 97 100 100 97 2.4-3.8 3.9=72, 2628/2.9=52, ~271=34, ~2624=32...(6) QG GLN 82 + HA GLN 82 OK 59 59 100 100 2.5-3.4 3.3=100 QB GLU 90 - HA GLN 382 far 0 40 0 - 5.7-18.2 QB GLU 90 - HA GLN 82 far 0 40 0 - 7.1-10.7 HG2 GLU 113 - HA GLN 382 far 0 48 0 - 7.1-21.7 QG GLN 82 - HA GLN 382 far 0 59 0 - 8.1-20.4 QG GLN 82 - HA GLN 371 far 0 100 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 11 assignments used, quality = 0.98: * HA GLN 71 + HG3 GLN 71 OK 92 100 100 92 2.4-3.8 3.9=56, 2.9/2628=44, ~271=27, ~2624=26...(6) HA GLN 82 + QG GLN 82 OK 64 67 100 95 2.5-3.4 3.3=92, 3.0/1056=40 HB3 SER 79 + QG GLN 82 OK 26 86 98 31 1.8-3.2 3.7/2934=25, 2846/7.1=8 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 5.7-9.9 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 7.1-10.9 HB3 SER 79 - QG GLN 382 far 0 86 0 - 7.5-19.7 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 7.9-12.0 HD2 PRO 75 - HG3 GLN 371 far 0 81 0 - 8.1-19.5 HA GLN 82 - QG GLN 382 far 0 67 0 - 8.1-20.4 HA GLN 71 - QG GLN 382 far 0 100 0 - 9.6-17.9 HD2 PRO 75 - QG GLN 382 far 0 80 0 - 9.9-15.4 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 3.2-3.9 3.9=100 HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 6.0-9.4 HD2 PRO 75 - HG2 GLN 371 far 0 81 0 - 7.8-18.7 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.1-10.7 HB3 SER 79 - HG2 GLN 371 far 0 87 0 - 8.9-21.0 HA GLN 82 - HG2 GLN 371 far 0 68 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 9 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 - 4.3-6.9 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 7.1-19.8 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 8.0-18.2 HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 8.7-18.9 HG2 PRO 40 - HG2 GLU 367 far 0 95 0 - 8.8-25.9 HB2 PRO 38 - HG2 GLU 67 far 0 95 0 - 9.2-16.1 HB2 GLN 64 - HG2 GLU 367 far 0 60 0 - 9.4-17.4 HB2 LEU 89 - HG2 GLU 367 far 0 96 0 - 9.6-18.7 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 9 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 3.4-6.9 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 3.6-6.6 QB GLU 85 - HG2 GLU 367 far 0 100 0 - 5.8-17.2 QB GLU 67 - HG2 GLU 367 far 0 100 0 - 8.7-14.7 QB GLN 71 - HG2 GLU 367 far 0 85 0 - 9.6-15.1 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 9.8-21.6 HG3 PRO 40 - HG2 GLU 367 far 0 97 0 - 9.8-25.3 HB2 PRO 112 - HG2 GLU 367 far 0 73 0 - 9.8-17.6 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.0-3.7 4.1=93, 1364/1.8=74, 3.0/2472=59, 3.6/2477=41...(11) HA GLU 60 - HG2 GLU 67 far 0 97 0 - 9.3-12.7 Violated in 4 structures by 0.02 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.8-4.1 191=99, 1363/1.8=77, 3.0/2468=50, ~2472=39...(11) HA GLU 60 - HG3 GLU 67 far 0 97 0 - 9.6-12.5 Violated in 4 structures by 0.02 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 17 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.4-3.0 3.0=96, 3.0/2250=41, 135/3.0=37, 3.6/2249=28...(15) HA2 GLY 57 - HB2 GLU 60 far 2 97 3 - 3.4-5.7 HA ALA 117 - HB2 GLU 360 far 1 56 3 - 3.4-14.4 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.0-7.6 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 6.0-12.9 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 6.3-16.4 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 6.3-12.9 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.7-8.4 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 6.7-9.1 HA LEU 86 - QB GLU 367 far 0 78 0 - 7.3-18.5 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 7.5-18.8 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.6-9.8 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 8.8-11.7 HA GLU 67 - QB GLU 367 far 0 100 0 - 9.2-13.2 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 9.4-15.5 HA3 GLY 39 - QB GLU 367 far 0 100 0 - 9.8-25.1 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 7 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 - 5.2-7.4 HB2 MET 83 - HA GLU 381 far 0 100 0 - 6.1-15.0 HB VAL 77 - HA GLU 381 far 0 60 0 - 6.9-19.5 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 7.4-12.9 HG3 GLU 113 - HA GLU 381 far 0 100 0 - 7.8-19.1 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 8.4-21.1 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 = 0.47: HB2 PHE 92 + HA LEU 89 OK 47 56 100 84 1.8-3.3 4.0/2935=37, 2.4/3192=33, 473/3.0=28, 1158/6.9=19...(8) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.2-6.8 HB2 PHE 92 - HA LEU 389 far 0 56 0 - 6.6-14.2 HA CYS 69 - HA GLN 371 far 0 56 0 - 8.8-16.8 HA CYS 69 - HA LEU 89 far 0 78 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.88 A increased from 3.65 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 85 + HG3 GLU 85 OK 99 100 100 99 3.3-3.7 4.0=92, 3.0/3037=58, ~1085=43, ~3040=19...(7) HA GLU 85 - HG3 GLU 385 far 0 100 0 - 5.4-17.5 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 8.6-17.9 HA GLU 114 - HG3 GLU 385 far 0 93 0 - 10.0-23.8 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 4.22 A increased from 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.7-4.0 4.0=100 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.0-9.8 HA GLU 85 - HG2 GLU 385 far 0 100 0 - 6.7-17.1 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 8.6-18.7 HA LEU 68 - HG2 GLU 381 far 0 64 0 - 8.8-22.7 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 9.2-19.8 HA LEU 68 - HG2 GLU 385 far 0 99 0 - 9.7-19.2 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 70 + HG2 GLN 391 far 0 87 0 - 7.3-21.0 HD2 ARG 44 + HG2 GLN 91 far 0 65 0 - 7.9-11.1 HD2 ARG 70 + HG2 GLN 91 far 0 87 0 - 9.4-16.2 Violated in 20 structures by 4.09 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 9 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.3-4.2 3.9=100 HA PHE 92 + HG2 GLN 91 OK 56 76 80 92 2.6-4.7 6.6=42, 3229/8296=36, 3230/3213=32, 380/2.5=30...(9) HA GLN 91 - HG2 GLN 391 poor 14 100 33 44 4.3-15.4 3219/8284=34, 1858/1163=5, 5.5/3227=4, 1407/1.8=3...(6) HA PHE 92 - HG2 GLN 391 far 4 76 5 - 5.2-12.3 HA GLN 59 - HG2 GLN 391 far 2 93 3 - 3.7-15.7 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 7.4-9.4 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 7.4-14.8 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 8.6-10.7 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 8.7-12.6 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 1 assignment used, quality = 0.00: HB2 HIS 51 + HG3 GLN 91 far 0 100 0 - 8.9-12.2 Violated in 20 structures by 4.21 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 9 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-3.6 3.9=100 HA PHE 92 + HG3 GLN 91 OK 48 76 68 93 2.5-6.0 6.6=41, 3230/3215=33, 380/2.5=30, 6.3/1155=30...(9) HA PHE 92 - HG3 GLN 391 poor 11 76 28 51 3.9-12.3 3229/8294=33, 3230/3215=16, 3228/8208=8, 8.4/3224=3 HA GLN 59 - HG3 GLN 391 far 7 93 8 - 2.4-15.6 HA GLN 91 - HG3 GLN 391 poor 7 100 25 28 4.7-15.7 3219/3215=10, 1405/1.8=7, 5.5/3224=5, 1858/1161=4...(6) HA PRO 112 - HG3 GLN 391 far 0 97 0 - 6.3-14.2 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 6.3-10.9 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 8.1-12.1 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 8.1-13.0 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 - 6.4-15.2 HB3 HIS 51 + HA GLN 91 far 0 90 0 - 7.0-12.6 Violated in 20 structures by 1.89 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 99 far 0 97 0 - 4.7-5.2 HA PRO 98 - QG GLU 399 far 0 97 0 - 4.7-19.0 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 5.3-10.1 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 6.2-18.2 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.5-8.1 HA GLU 99 - QG GLU 399 far 0 100 0 - 7.9-17.5 HA ALA 102 - QG GLU 399 far 0 85 0 - 7.9-20.2 HD2 PRO 112 - HG3 GLU 360 far 0 73 0 - 9.0-19.4 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 38 3 3.4-19.5 1490/3509=2 HB2 ASP 120 - HA GLN 101 far 0 78 0 - 7.1-12.0 QD ARG 48 - HA GLN 101 far 0 92 0 - 9.2-18.8 Violated in 6 structures by 0.91 A. Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 1 out of 29 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.1-2.9 3.3=100 QA GLY 121 - QG GLN 405 far 12 100 13 - 1.4-22.4 QA GLY 106 - QG GLN 105 far 0 78 0 - 4.8-5.4 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 4.9-20.5 HB3 SER 111 - QG GLN 405 far 0 83 0 - 6.3-21.5 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 6.4-8.6 HA PRO 112 - HG2 GLN 401 far 0 66 0 - 6.4-16.6 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 6.5-17.5 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 6.6-9.3 HA PRO 112 - QG GLN 405 far 0 99 0 - 6.8-17.9 HA GLN 105 - HG2 GLN 401 far 0 68 0 - 7.2-22.9 HA PRO 112 - QG GLN 105 far 0 99 0 - 7.3-10.7 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 7.4-10.7 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.8-13.8 QA GLY 106 - HG2 GLN 401 far 0 46 0 - 7.9-22.8 QA GLY 106 - QG GLN 405 far 0 78 0 - 8.0-24.0 HA GLN 105 - QG GLN 405 far 0 100 0 - 8.1-24.4 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 8.2-11.6 QA GLY 127 - QG GLN 105 far 0 99 0 - 8.3-18.5 HA PHE 92 - QG GLN 105 far 0 85 0 - 8.5-12.5 QA GLY 127 - QG GLN 405 far 0 99 0 - 8.5-25.3 HA GLN 59 - QG GLN 405 far 0 87 0 - 8.5-19.5 HB3 SER 111 - HG2 GLN 401 far 0 50 0 - 8.8-21.9 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 8.8-12.8 HA GLN 59 - QG GLN 105 far 0 87 0 - 8.9-15.1 HA GLN 91 - HG2 GLN 401 far 0 67 0 - 9.0-21.2 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 9.4-10.9 HB3 SER 111 - QG GLN 105 far 0 83 0 - 9.8-13.0 HA PHE 92 - HG2 GLN 401 far 0 51 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.4 3.4=100 HA LEU 122 - QG GLN 107 far 7 89 8 - 3.9-8.2 HA ARG 108 - QG GLN 107 far 0 96 0 - 4.3-6.5 HA ARG 123 - QG GLN 107 far 0 100 0 - 7.3-11.2 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.2-3.2 492=93, 1431/1.8=82, 2.9/1266=50, ~1267=34...(16) HD3 PRO 112 - HG2 GLU 413 far 10 99 10 - 3.4-15.1 HA LEU 62 - HG2 GLU 113 far 2 89 3 - 4.3-9.2 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.4-6.5 HA3 GLY 94 - HG2 GLU 413 far 0 97 0 - 4.5-21.4 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 6.1-21.7 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 6.2-11.7 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 7.4-14.6 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 7.4-11.6 HA VAL 104 - HG2 GLU 413 far 0 100 0 - 7.8-21.4 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 8.2-11.3 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 8.6-13.6 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.3 491=98, 1429/1.8=62, 2.9/1267=45, ~1266=27...(13) HD3 PRO 112 - HG3 GLU 413 far 15 99 15 - 1.8-14.9 HA LEU 62 - HG3 GLU 113 far 4 89 5 - 3.8-10.0 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.6-7.6 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 5.4-20.8 HA3 GLY 94 - HG3 GLU 413 far 0 97 0 - 6.0-21.8 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 6.5-11.8 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 6.6-11.8 HA VAL 104 - HG3 GLU 413 far 0 100 0 - 6.6-20.5 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 6.6-14.3 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 7.0-11.7 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 8.4-13.7 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 8.7-14.5 HD2 PRO 97 - HG3 GLU 413 far 0 83 0 - 9.8-19.6 Violated in 6 structures by 0.02 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 21 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.3-2.6 3.0=100 HA LYS 80 - HB2 ARG 74 poor 16 72 23 - 1.6-8.5 HD3 PRO 112 - HB3 GLU 413 far 5 99 5 - 3.2-15.9 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 5.2-12.3 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 5.3-15.3 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 5.4-21.4 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.5-6.6 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 5.6-11.2 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 5.7-7.4 HA3 GLY 94 - HB3 GLU 413 far 0 97 0 - 5.7-23.0 HA GLU 113 - HB3 GLU 413 far 0 100 0 - 5.8-15.0 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 6.9-11.8 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 7.5-13.1 HA VAL 104 - HB3 GLU 413 far 0 100 0 - 8.0-20.7 HD3 PRO 58 - HB3 GLU 113 far 0 89 0 - 8.3-14.7 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 8.7-10.5 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 8.8-13.9 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.3-18.2 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 9.4-14.9 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 9.7-14.8 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 9.8-20.4 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 4.09 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 3.4-3.9 4.0=100 HA ALA 63 - HG2 GLU 114 far 0 93 0 - 8.0-17.2 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 8.1-10.8 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 9.1-18.3 HA GLU 114 - HG2 GLU 414 far 0 100 0 - 9.3-22.2 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 12 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.5-3.2 502=100, 504/1.8=59, 3.0/3864=48, 3.6/3865=32...(10) HD2 PRO 58 - QG GLU 54 far 0 99 0 - 4.5-7.6 HA LEU 96 - QG GLU 54 far 0 79 0 - 4.7-6.8 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 5.3-11.9 HA TYR 52 - QG GLU 54 far 0 92 0 - 5.6-7.3 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 7.0-16.9 HA LEU 96 - QG GLU 354 far 0 79 0 - 7.2-14.4 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 8.3-18.0 HA GLU 114 - HG3 GLU 414 far 0 100 0 - 8.3-21.3 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 8.8-11.5 HA TYR 52 - QG GLU 354 far 0 92 0 - 8.9-16.5 HA GLU 85 - HG3 GLU 414 far 0 93 0 - 10.0-20.4 Violated in 0 structures by 0.00 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.1 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 QB GLN 107 - HA GLU 125 far 0 100 0 - 8.2-15.3 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 8.5-16.3 Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 5.1-11.9 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.4-10.0 HB3 ARG 103 - HA GLU 425 far 0 85 0 - 9.0-22.9 HB3 GLN 101 - HA GLU 125 far 0 92 0 - 9.7-17.8 HB3 GLN 101 - HA GLU 425 far 0 92 0 - 9.7-25.6 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 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=15 QB GLU 99 - HA GLU 125 far 7 95 8 - 4.7-11.8 QB GLU 99 - HA GLU 425 far 0 95 0 - 7.7-17.5 HB3 PRO 97 - HA GLU 425 far 0 73 0 - 8.7-20.8 HB2 GLN 101 - HA GLU 425 far 0 100 0 - 8.8-24.0 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 7 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 poor 11 51 23 - 3.6-19.6 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 6.7-9.5 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 7.1-13.8 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 7.2-15.2 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 7.8-12.3 HA GLU 125 - HB2 GLN 401 far 0 84 0 - 8.8-24.0 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 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 2 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 - 6.2-11.6 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.4 3.0=100 HA THR 56 - HB3 GLU 353 far 2 83 3 - 3.9-19.7 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 6.0-17.0 HA THR 56 - HB3 GLU 53 far 0 83 0 - 6.7-7.3 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 7.2-8.8 HA GLU 60 - HB3 GLU 353 far 0 97 0 - 7.2-19.9 HA ALA 117 - HB3 GLU 353 far 0 99 0 - 8.3-20.9 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 8.6-11.4 HA GLU 53 - HB3 GLU 353 far 0 100 0 - 9.7-20.6 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 13 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLU 67 + QB ARG 70 OK 45 64 98 72 2.1-3.8 2593/3.2=26, 2591/3.2=17, 196/3.3=17, 2596/2.5=16...(8) HA THR 56 - HB2 GLU 53 far 0 83 0 - 5.0-7.2 HA THR 56 - HB2 GLU 353 far 0 83 0 - 5.5-19.5 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.3-8.5 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 6.8-16.6 HA GLU 67 - QB ARG 370 far 0 64 0 - 7.1-12.0 HA ALA 117 - HB2 GLU 353 far 0 99 0 - 7.5-20.6 HA3 GLY 39 - QB ARG 70 far 0 62 0 - 7.9-12.6 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 8.0-11.9 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 8.5-20.0 HA GLU 53 - HB2 GLU 353 far 0 100 0 - 8.6-20.1 HA3 GLY 39 - QB ARG 370 far 0 62 0 - 9.6-22.4 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 2.2-2.4 3.0=100 HB ILE 100 - HA ALA 417 far 0 70 0 - 5.2-16.3 HB ILE 100 - HA ALA 117 far 0 70 0 - 6.3-10.4 HB ILE 100 - HA GLU 53 far 0 73 0 - 8.2-11.1 HB3 GLU 53 - HA ALA 417 far 0 99 0 - 8.3-20.9 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 9.5-14.6 HB3 GLU 53 - HA GLU 353 far 0 100 0 - 9.7-20.6 HB3 ARG 124 - HA GLU 53 far 0 99 0 - 9.7-18.7 HB3 ARG 124 - HA GLU 353 far 0 99 0 - 10.0-24.9 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 1.9-2.1 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 2.0-3.7 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 - 8.7-11.6 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 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.10 A increased from 4.80 A): 1 out of 6 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.2 2.0/1476=96, ~1497=78, ~1475=75, ~1521=74...(10) QB PRO 75 - HB3 ASP 37 far 2 90 3 - 5.1-14.7 HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-6.9 QB PRO 75 - HB3 ASP 337 far 0 90 0 - 8.8-22.2 HB2 GLU 41 - HB3 ASP 337 far 0 81 0 - 9.4-26.6 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 9.9-11.7 Violated in 2 structures by 0.04 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 76 + HB3 ASP 37 far 2 85 3 - 4.8-12.3 HG2 GLU 41 + HB3 ASP 37 far 0 95 0 - 7.4-9.7 Violated in 20 structures by 3.92 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 10 assignments used, quality = 0.62: HA ALA 117 + HB3 ASP 120 OK 62 97 68 94 2.6-4.8 3900/1.8=59, 2.1/1487=50, 625/1494=28, 3899=27...(7) HA2 GLY 57 - HB3 ASP 120 poor 8 76 40 27 1.8-9.5 5.6/1486=23, 1492/1.8=5 HA2 GLY 57 - HB3 ASP 420 far 4 76 5 - 2.6-12.5 HA THR 56 - HB3 ASP 120 far 0 78 0 - 5.5-13.8 HA THR 56 - HB3 ASP 420 far 0 78 0 - 5.5-16.1 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 6.2-13.1 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 6.7-17.1 HA ALA 117 - HB3 ASP 420 far 0 97 0 - 6.8-13.1 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 8.8-15.9 HA GLU 53 - HB3 ASP 120 far 0 100 0 - 9.2-12.9 Violated in 18 structures by 0.70 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 1 out of 8 assignments used, quality = 0.21: HG2 PRO 58 + HB3 ASP 120 OK 21 96 35 64 2.9-5.1 1489/1.8=37, 805/1494=21, 1755/1488=16, 1309/6.8=6...(6) HB VAL 119 - HB3 ASP 420 far 4 81 5 - 1.9-14.0 HG2 PRO 58 - HB3 ASP 420 far 2 96 3 - 4.3-10.9 QG GLU 54 - HB3 ASP 420 far 2 92 3 - 3.1-14.9 HB VAL 119 - HB3 ASP 120 far 0 81 0 - 4.8-6.9 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 6.1-12.0 HG3 GLU 113 - HB3 ASP 120 far 0 71 0 - 8.9-13.4 HG3 GLU 114 - HB3 ASP 120 far 0 81 0 - 9.7-13.0 Violated in 17 structures by 1.02 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.50: QB ALA 117 + HB3 ASP 120 OK 50 100 50 100 3.9-6.0 2.1/1485=77, ~3900=56, 1490/1.8=54, ~1492=52...(9) QB ALA 117 - HB3 ASP 420 far 2 100 3 - 4.4-12.1 HB2 LEU 96 - HB3 ASP 420 far 2 68 3 - 4.8-17.2 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 8.0-13.0 Violated in 19 structures by 1.02 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 119 + HB3 ASP 120 OK 93 96 98 100 2.6-4.2 1491/1.8=76, 806/1494=74, 1761/3.0=72, 6.7=34...(10) QG2 VAL 119 - HB3 ASP 420 far 12 96 13 - 2.0-10.7 Violated in 0 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 4.93 A increased from 3.94 A): 2 out of 10 assignments used, quality = 0.95: HG2 PRO 58 + HB2 ASP 120 OK 93 99 95 99 1.9-4.5 1486/1.8=96, 805/1496=30, 1291/1289=29, 1755/1491=28...(7) HB VAL 119 + HB2 ASP 120 OK 29 90 33 100 3.8-6.4 2.1/1491=78, 4.3/1496=73, ~1488=61, ~1761=53...(8) HG2 PRO 58 - HB2 ASP 420 far 10 99 10 - 3.2-10.6 HB VAL 119 - HB2 ASP 420 far 5 90 5 - 3.1-14.4 HG2 PRO 97 - HB2 ASP 420 far 3 57 5 - 4.9-17.5 QG GLU 54 - HB2 ASP 420 far 2 97 3 - 4.5-15.8 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 6.4-11.1 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.4-11.0 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 8.8-12.0 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 9.0-11.4 Violated in 3 structures by 0.02 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 5.23 A increased from 4.40 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 3.4-5.4 1487/1.8=96, 2.1/3900=96, ~1485=72, ~3899=68...(9) HB2 LEU 96 - HB2 ASP 420 poor 14 68 20 - 4.7-18.1 QB ALA 117 - HB2 ASP 420 far 5 100 5 - 3.1-11.1 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 6.5-11.6 Violated in 5 structures by 0.07 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 2.2-4.2 3957=85, 1488/1.8=83, 1761/3.0=76, 3981/1496=73...(13) QG2 VAL 119 - HB2 ASP 420 far 7 96 8 - 1.8-11.1 Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.88 A increased from 3.66 A): 1 out of 10 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.3-4.1 3900=88, 1485/1.8=73, ~1487=42, 2.1/1490=40...(8) HA2 GLY 57 - HB2 ASP 120 poor 9 76 45 26 1.9-8.6 5.6/1489=18, 1485/1.8=10 HA2 GLY 57 - HB2 ASP 420 far 6 76 8 - 2.1-11.6 HA ALA 117 - HB2 ASP 420 far 0 97 0 - 5.1-11.7 HA THR 56 - HB2 ASP 120 far 0 78 0 - 5.9-13.1 HA THR 56 - HB2 ASP 420 far 0 78 0 - 6.2-16.0 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 6.3-12.9 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 7.9-18.5 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 8.0-14.3 HA GLU 53 - HB2 ASP 120 far 0 100 0 - 8.3-13.7 Violated in 5 structures by 0.09 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 4.29 A increased from 3.82 A): 1 out of 7 assignments used, quality = 1.00: H GLY 121 + HB3 ASP 120 OK 100 100 100 100 2.5-4.2 4.3=100 H VAL 104 - HB3 ASP 420 far 5 100 5 - 3.8-19.6 H GLY 121 - HB3 ASP 420 far 0 100 0 - 5.3-14.0 H VAL 104 - HB3 ASP 120 far 0 100 0 - 7.7-11.7 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.1-10.7 H ALA 115 - HB3 ASP 420 far 0 78 0 - 9.6-15.9 H GLY 128 - HB3 ASP 420 far 0 60 0 - 10.0-25.9 Violated in 0 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.96: H ASP 120 + HB3 ASP 120 OK 96 99 100 97 2.6-3.3 804/1.8=73, 4.0=53, 597/4.3=32, 806/1488=24...(10) H ASP 120 - HB3 ASP 420 far 2 99 3 - 3.7-12.6 H ALA 55 - HB3 ASP 420 far 0 100 0 - 5.4-16.3 H ALA 55 - HB3 ASP 120 far 0 100 0 - 8.1-13.4 Violated in 3 structures by 0.02 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.96: H GLY 121 + HB2 ASP 120 OK 96 100 100 96 2.7-4.0 4.3=72, 597/1496=60, 1320/1490=26, 6.3/1491=19...(8) H VAL 104 - HB2 ASP 420 far 0 100 0 - 5.2-20.0 H GLY 121 - HB2 ASP 420 far 0 100 0 - 6.0-13.9 H VAL 104 - HB2 ASP 120 far 0 100 0 - 7.9-11.2 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.6-10.2 H ALA 115 - HB2 ASP 420 far 0 78 0 - 8.6-15.9 Violated in 3 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 99 2.1-2.5 1494/1.8=73, 804=65, 597/1495=39, 625/3900=26...(12) H ASP 120 - HB2 ASP 420 far 2 96 3 - 3.9-12.7 H ALA 55 - HB2 ASP 420 far 0 100 0 - 6.9-16.7 H ALA 55 - HB2 ASP 120 far 0 100 0 - 8.0-13.3 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 1.9-3.1 1529=81, 1475/3.0=81, 1530/1.8=68, 2.0/1498=38...(9) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.71 A increased from 4.43 A): 2 out of 6 assignments used, quality = 0.73: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.5-4.5 2.0/1497=93, 1483/1.8=70, ~1476=67, ~1530=65...(10) HB3 PRO 38 + HB2 ASP 37 OK 22 99 23 100 5.2-5.9 2.9/1497=81, ~1476=55, ~1530=53, ~1483=50...(11) QB PRO 75 - HB2 ASP 37 far 0 90 0 - 6.4-14.6 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 8.6-10.1 QB PRO 75 - HB2 ASP 337 far 0 90 0 - 9.0-22.1 HB2 GLU 41 - HB2 ASP 337 far 0 81 0 - 9.8-26.6 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 3.2-3.7 3.7=100 Violated in 1 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.37 A increased from 4.77 A): 2 out of 4 assignments used, quality = 0.99: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.7-4.9 2.3/1556=100, 2.3/1501=99, 1508/1.8=87, 5.6=86...(19) HB2 PRO 38 + HA2 GLY 39 OK 74 96 78 100 5.7-5.9 5.4=99, 1.8/1503=72, 1517/1504=61, ~640=56...(10) HG3 GLU 76 - HA2 GLY 39 far 0 100 0 - 6.0-15.4 HG3 GLU 76 - HA2 GLY 339 far 0 100 0 - 8.3-22.8 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.92 A increased from 4.63 A): 2 out of 3 assignments used, quality = 0.99: HB3 PRO 38 + HA2 GLY 39 OK 99 100 100 99 4.4-4.8 5.4=76, ~640=47, ~1534=40, 6.6/1556=38...(11) HB2 GLU 41 + HA2 GLY 39 OK 25 68 40 91 5.1-5.7 5.7/1504=43, 5.8/1511=35, 736/6.6=30, 8.2/1556=22...(8) HB2 GLU 41 - HA2 GLY 339 far 0 68 0 - 9.3-29.2 Violated in 0 structures by 0.00 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 42 + HA2 GLY 39 OK 97 100 100 97 2.8-3.9 1510/1.8=65, 646/3.0=52, 1517/5.4=35, 1526/5.7=33...(11) Violated in 1 structures by 0.00 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.2-2.3 3.7=85, 1.8/1506=71, 1556/1.8=65, 2.3/1509=44...(14) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 1.9-2.3 1554=98, 1.8/1557=74, 1501/1.8=68, ~1556=52...(14) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-4.5 2.9/1505=91, 2.9/1506=91, 2.2/1509=86, 2.2/1508=79...(13) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.7-8.9 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 8.9-10.7 HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.1-4.4 2.3/1505=95, 2.3/1506=95, 1.8/1509=88, ~1556=76...(14) HG3 GLU 76 - HA3 GLY 39 far 2 93 3 - 4.9-13.9 HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.3-6.4 HG3 GLU 76 - HA3 GLY 339 far 0 93 0 - 7.5-21.8 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.60: HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.1-4.4 2.3/1505=89, 2.3/1506=89, 1.8/1508=69, ~1556=67...(14) HB3 PRO 38 - HA3 GLY 39 far 0 100 0 - 5.3-5.5 HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 6.0-6.5 QB PRO 75 - HA3 GLY 39 far 0 99 0 - 9.2-15.0 QB PRO 75 - HA3 GLY 339 far 0 99 0 - 10.0-23.4 Violated in 4 structures by 0.01 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 = 1.00: QB ALA 42 + HA3 GLY 39 OK 100 100 100 100 3.4-4.9 1504/1.8=90, 646/3.0=64, 1517/5.4=44, 1526/5.7=42...(11) Violated in 0 structures by 0.00 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.47 A increased from 5.15 A): 1 out of 4 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.9-5.3 2.9/1556=99, 5.5=97, 2.9/1501=95, 1507/1.8=91...(19) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.5-9.0 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 8.9-10.2 HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 9.6-18.0 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 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.8-2.9 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 2.8-2.9 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 = 0.93: QB ALA 42 + HB2 PRO 38 OK 93 99 100 94 3.4-4.6 1526/2.2=69, 646/3.9=46, 1504/5.4=36, 1510/5.4=33 Violated in 1 structures by 0.01 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 0 97 0 - 6.0-10.9 Violated in 20 structures by 3.74 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 50 87 63 93 1.0-4.3 ~1129=24, ~3811=23, 3177/2266=20, ~470=19...(17) HA LEU 89 - HB2 PRO 412 far 11 87 13 - 3.8-12.0 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 4.8-7.8 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 5.1-10.7 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 5.7-7.7 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 6.8-10.6 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.0-8.1 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 8.1-11.1 HA ALA 115 - HB2 PRO 412 far 0 87 0 - 8.3-15.0 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 9.3-14.3 HA GLN 82 - HB2 PRO 412 far 0 75 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-2.1 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 3.8-4.1 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 68 far 0 98 0 - 6.5-11.0 HA CYS 49 - HG LEU 368 far 0 98 0 - 7.0-23.6 HA PRO 38 - HG LEU 68 far 0 99 0 - 8.5-16.7 HA ALA 95 - HG LEU 68 far 0 66 0 - 8.6-16.3 HA LEU 87 - HG LEU 68 far 0 61 0 - 8.6-11.8 HA LEU 87 - HG LEU 368 far 0 61 0 - 9.4-18.1 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 5 90 5 - 3.1-5.2 QD PRO 38 - HG LEU 68 far 0 99 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 9 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 - HG LEU 68 far 10 97 10 - 1.8-7.1 HB2 GLN 64 - HG LEU 68 far 4 79 5 - 3.0-6.8 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 5.9-13.4 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 6.3-12.0 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.7-7.9 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 7.8-15.1 HG3 GLU 67 - HG LEU 368 far 0 97 0 - 8.0-20.7 HG2 PRO 40 - QG PRO 338 far 0 100 0 - 8.2-21.5 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 4.59 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 42 + QG PRO 38 OK 96 100 100 96 2.9-4.0 1517/2.2=76, 646/4.8=41, 1504/5.7=38, 1510/5.7=35...(6) QB ALA 42 - HG LEU 68 far 0 99 0 - 6.3-10.8 QB ALA 42 - QG PRO 338 far 0 100 0 - 9.5-21.3 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 15 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 - 5.6-17.8 HB2 ARG 44 - HG LEU 368 far 0 74 0 - 5.9-21.9 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 6.0-11.1 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.3-9.7 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 6.8-13.3 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 7.6-11.8 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 7.6-11.3 HB3 LYS 80 - HG LEU 368 far 0 64 0 - 7.9-23.8 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.4-10.9 HB3 LYS 80 - QG PRO 338 far 0 65 0 - 8.4-25.3 HB2 ARG 44 - QG PRO 338 far 0 76 0 - 9.5-22.0 HG3 ARG 70 - HG LEU 368 far 0 99 0 - 9.6-21.8 HB3 LEU 68 - HG LEU 368 far 0 96 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 4.81 A increased from 3.84 A): 2 out of 20 assignments used, quality = 0.76: QB ALA 43 + QG PRO 38 OK 66 100 100 66 3.9-4.8 4.6/1526=51, 1631/8.6=17, ~3807=14, 1629/8.6=3 QB ALA 43 + HG LEU 68 OK 29 99 33 90 3.9-7.2 1633/2.1=79, ~1582=49, ~197=6 QG ARG 48 - HG LEU 68 far 2 98 3 - 5.4-9.9 QG ARG 48 - HG LEU 368 lone 1 98 25 3 1.8-20.4 1988/8.0=2 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.6-8.6 QG ARG 74 - QG PRO 38 far 0 68 0 - 5.8-10.3 HG LEU 45 - HG LEU 68 far 0 99 0 - 5.8-12.2 QG ARG 66 - HG LEU 368 far 0 79 0 - 6.0-18.2 HG LEU 45 - HG LEU 368 far 0 99 0 - 6.9-24.3 HG2 LYS 80 - QG PRO 338 far 0 97 0 - 7.1-25.4 QB ALA 95 - HG LEU 68 far 0 99 0 - 7.3-11.6 HG LEU 45 - QG PRO 38 far 0 100 0 - 7.9-11.1 HG2 LYS 80 - HG LEU 368 far 0 96 0 - 9.2-24.9 QG ARG 48 - QG PRO 338 far 0 99 0 - 9.5-23.1 HG LEU 45 - QG PRO 338 far 0 100 0 - 9.5-26.6 QB ALA 95 - HG LEU 368 far 0 99 0 - 9.5-14.4 QB ALA 43 - HG LEU 368 far 0 99 0 - 9.6-16.4 QG ARG 66 - QG PRO 38 far 0 81 0 - 9.7-14.4 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.7-11.8 Violated in 0 structures by 0.00 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 1.9-3.1 1497=100, 3.0/1475=88, 1.8/1476=78, 1498/2.0=45...(9) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.1-9.7 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 2.0-3.7 1476=91, 3.0/1475=87, 1.8/1497=83, 1483/2.0=47...(7) HD3 ARG 44 - QD PRO 38 far 0 89 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 5.9-12.7 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 6.9-12.9 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.2-8.4 HG2 PRO 40 - QD PRO 338 far 0 100 0 - 8.4-21.9 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 4 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 338 far 0 99 0 - 7.9-24.7 HG LEU 68 - QD PRO 38 far 0 99 0 - 9.0-13.6 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 9.4-10.0 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 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + QD PRO 38 OK 99 100 100 100 2.6-2.8 5.0=85, 645/2.0=53, 643/1476=49, 642/4.4=48...(9) H CYS 69 - QD PRO 38 far 0 99 0 - 9.1-13.1 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 8 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 5 60 8 - 3.7-16.4 QB GLN 71 - QB PRO 40 far 3 60 5 - 2.9-6.9 QB GLU 67 - QB PRO 340 far 0 97 0 - 4.9-19.3 QB PRO 75 - QB PRO 340 far 0 76 0 - 5.6-17.6 QB PRO 75 - QB PRO 40 far 0 76 0 - 7.3-10.2 QG GLU 90 - QB PRO 40 far 0 63 0 - 8.7-12.7 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 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 16 81 20 - 2.9-5.1 HB3 TRP 72 - HG2 PRO 40 far 4 73 5 - 3.7-7.3 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 4.3-10.9 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.3-9.2 HB3 TRP 72 - HG2 PRO 340 far 0 73 0 - 9.8-20.3 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 9.9-12.2 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 5 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 far 4 73 5 - 3.5-7.6 HB3 ASP 120 - HG3 PRO 398 far 0 49 0 - 4.5-22.7 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.1-10.0 HB3 TRP 72 - HG3 PRO 340 far 0 73 0 - 10.0-19.3 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 8 65 13 - 1.9-20.4 HG3 GLU 76 - HG3 PRO 340 far 0 95 0 - 3.6-19.7 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 3.6-11.7 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 4.1-21.5 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 5.4-10.0 QB GLN 107 - HG3 PRO 398 far 0 35 0 - 5.5-22.7 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 5.6-7.6 HB VAL 119 - HG3 PRO 398 far 0 68 0 - 7.2-18.8 HG2 PRO 58 - HG3 PRO 398 far 0 63 0 - 7.9-20.8 HG3 GLU 67 - HG3 PRO 340 far 0 89 0 - 8.7-25.9 HB VAL 119 - HG3 PRO 98 far 0 68 0 - 8.7-14.0 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 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 2.3-2.3 2.3=100 HD3 PRO 98 - HG2 PRO 358 far 0 90 0 - 6.3-18.1 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 6.8-8.1 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 7.5-12.9 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.3 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 2.3-2.7 2.3=100 HA GLU 54 - HG3 PRO 398 far 1 51 3 - 2.7-20.5 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 4.4-22.2 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 6.2-24.1 HD3 PRO 98 - HG3 PRO 398 far 0 57 0 - 6.4-25.3 HD2 PRO 126 - HG3 PRO 98 far 0 35 0 - 7.8-19.8 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 8.3-12.6 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 8.8-24.2 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 3.9-4.0 3.8=100 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 8.3-15.0 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 2 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 - 7.4-16.9 Violated in 0 structures by 0.00 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 5.46 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.69: HB2 ASP 37 + HD3 PRO 40 OK 69 76 100 91 4.3-4.9 642/641=63, 7.8/1554=34, 7.8/1501=33, 1497/7.6=27...(6) HB3 TRP 72 - HD3 PRO 40 far 5 99 5 - 4.9-8.0 HD3 ARG 78 - HD3 PRO 40 far 0 100 0 - 7.8-14.5 Violated in 2 structures by 0.00 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 2 95 3 - 3.5-12.1 HG3 GLU 76 - HD3 PRO 340 far 0 95 0 - 5.8-20.5 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 8.2-8.4 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: HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 5.4-6.0 HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 5.4-8.5 HD3 ARG 78 + HD2 PRO 40 far 0 100 0 - 7.1-15.4 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 7.4-8.6 QB TYR 52 + HD3 PRO 398 far 0 87 0 - 7.7-15.9 Violated in 20 structures by 1.19 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 19 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-2.3 2.3=100 QG GLU 125 + HD2 PRO 126 OK 26 48 78 70 1.9-5.0 4.5=37, 3.4/4083=26, ~4082=23, 1332/4.8=9 QG GLU 54 - HD3 PRO 98 far 15 85 18 - 3.4-7.6 QG GLU 54 - HD3 PRO 398 far 9 85 10 - 2.8-18.1 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 3.9-4.9 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 4.7-13.7 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 5.5-16.9 HG3 GLU 76 - HD2 PRO 340 far 0 100 0 - 5.5-20.8 HG2 PRO 97 - HD3 PRO 398 far 0 97 0 - 5.8-18.8 HB VAL 119 - HD3 PRO 398 far 0 93 0 - 5.9-16.1 QB GLN 107 - HD3 PRO 398 far 0 80 0 - 6.1-20.5 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 6.2-19.1 HG2 PRO 58 - HD3 PRO 398 far 0 80 0 - 6.3-18.1 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 7.3-16.5 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 7.6-11.9 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 8.2-15.1 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.3-8.4 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 8.8-17.3 HG3 GLU 67 - HD2 PRO 340 far 0 68 0 - 9.8-27.5 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-2.3 1506=99, 1557/1.8=74, 1.8/1501=69, ~1556=52...(14) HA GLU 76 - HD3 PRO 40 far 0 81 0 - 5.4-14.3 HA GLU 76 - HD3 PRO 340 far 0 81 0 - 7.9-20.8 HA GLU 67 - HD3 PRO 340 far 0 100 0 - 9.5-25.3 Violated in 0 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 4 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 3.2-3.7 3.7=100 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 6.6-8.5 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 7.7-9.1 HA LEU 68 - HD3 PRO 40 far 0 100 0 - 9.2-13.2 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 9 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.7-2.9 3.7=65, 1.8/1557=63, 1501/1.8=56, ~1506=39...(18) HD2 PRO 58 - HD3 PRO 398 far 0 66 0 - 5.7-16.6 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.5-6.7 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.9-7.7 HA LEU 96 - HD3 PRO 398 far 0 97 0 - 7.3-18.0 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 7.9-9.0 HA GLU 114 - HD3 PRO 398 far 0 75 0 - 8.7-24.1 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 8.8-12.1 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 11 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.2-2.3 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=43...(14) HA GLU 53 - HD3 PRO 98 far 2 87 3 - 4.1-10.9 HA ALA 117 - HD3 PRO 398 far 2 71 3 - 3.5-21.9 HA LEU 118 - HD3 PRO 398 far 0 63 0 - 4.2-22.1 HA2 GLY 57 - HD3 PRO 398 far 0 93 0 - 5.1-19.2 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 6.8-20.4 HA GLU 76 - HD2 PRO 40 far 0 71 0 - 7.1-15.7 HA GLU 76 - HD2 PRO 340 far 0 71 0 - 8.3-22.3 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 9.0-15.1 HA GLU 67 - HD2 PRO 340 far 0 99 0 - 9.6-26.4 HA2 GLY 57 - HD3 PRO 98 far 0 93 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.7-3.9 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=59...(12) H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.0-8.7 H ARG 70 - HD3 PRO 40 far 0 90 0 - 9.2-12.6 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 3.9-4.1 641=98, 3.0/1554=84, 3.0/1501=82, 1561/1.8=79...(17) 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 2.6-3.2 1558/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(12) H ARG 124 - HD2 PRO 126 far 6 48 13 - 3.8-7.4 H GLY 121 - HD3 PRO 398 far 5 91 5 - 1.2-21.7 H VAL 104 - HD3 PRO 398 far 5 91 5 - 3.5-20.2 H ARG 124 - HD3 PRO 398 far 0 68 0 - 7.0-21.2 H LEU 73 - HD2 PRO 40 far 0 93 0 - 7.3-9.2 H GLY 121 - HD2 PRO 126 far 0 68 0 - 7.6-14.5 H ARG 124 - HD3 PRO 98 far 0 68 0 - 9.1-14.4 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.3-10.1 H VAL 104 - HD2 PRO 426 far 0 68 0 - 9.9-25.6 H VAL 104 - HD2 PRO 126 far 0 68 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.4-4.6 4.8=91, 3.0/1556=89, 3.0/1557=85, 641/1.8=85...(16) H GLN 105 - HD3 PRO 398 far 0 94 0 - 6.1-22.4 H GLN 105 - HD2 PRO 426 far 0 72 0 - 8.2-28.1 H GLU 60 - HD3 PRO 398 far 0 95 0 - 9.6-20.6 Violated in 9 structures by 0.11 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 2.0-4.2 1566/1.8=81, 5.0=76, 1558/2.3=70, 1560/2.3=69...(10) H GLY 121 - HG3 PRO 398 far 3 66 5 - 3.4-24.4 H VAL 104 - HG3 PRO 398 far 3 66 5 - 4.6-22.9 H LEU 73 - HG3 PRO 40 far 0 83 0 - 6.3-8.1 H ARG 70 - HG3 PRO 340 far 0 97 0 - 9.4-21.1 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.5-11.3 H LEU 73 - HG3 PRO 340 far 0 83 0 - 9.5-17.3 H ARG 70 - HG3 PRO 40 far 0 97 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 7 assignments used, quality = 0.00: H GLN 101 + HG3 PRO 98 far 0 58 0 - 5.3-7.0 H GLY 127 + HG3 PRO 98 far 0 47 0 - 5.7-23.3 H GLN 101 + HG3 PRO 398 far 0 58 0 - 6.9-22.9 H GLY 127 + HG3 PRO 398 far 0 47 0 - 7.4-26.8 H GLN 59 + HG3 PRO 398 far 0 47 0 - 9.8-21.7 H ALA 116 + HG3 PRO 398 far 0 66 0 - 9.9-22.7 H SER 79 + HG3 PRO 40 far 0 57 0 - 9.9-12.9 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 58 far 0 92 0 - 9.6-12.3 Violated in 20 structures by 7.71 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 2.1-3.5 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H GLY 121 - HG2 PRO 58 far 5 99 5 - 4.8-7.1 H GLY 121 - HG2 PRO 358 far 0 99 0 - 6.5-12.0 H VAL 104 - HG2 PRO 58 far 0 99 0 - 6.8-10.6 H LEU 73 - HG2 PRO 40 far 0 68 0 - 6.9-7.9 H VAL 104 - HG2 PRO 358 far 0 99 0 - 6.9-16.9 H ALA 115 - HG2 PRO 58 far 0 83 0 - 7.1-9.5 H ALA 115 - HG2 PRO 358 far 0 83 0 - 9.0-13.1 H ARG 70 - HG2 PRO 340 far 0 100 0 - 9.0-21.7 H LEU 73 - HG2 PRO 340 far 0 68 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.7-2.0 51/2.2=84, 221/2.2=79, 222/2.2=73, 220=64...(10) HZ PHE 47 - QB PRO 40 far 0 100 0 - 9.1-11.2 H LEU 86 - QB PRO 40 far 0 99 0 - 9.2-12.3 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 2.9-3.5 3.6=100 H ARG 70 - QB PRO 40 far 0 100 0 - 6.9-9.1 H ARG 70 - QB PRO 340 far 0 100 0 - 7.2-17.2 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 3 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 ARG 74 - HG3 GLU 341 far 0 100 0 - 7.7-26.2 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.6-4.2 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 3.6-3.7 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 = 0.99: H ARG 46 + HA ALA 43 OK 97 100 100 97 2.9-3.8 664/1584=64, 127/3.6=43, 663/5.4=29, 1653/2.1=28...(10) H ARG 46 + HA ALA 42 OK 52 95 60 91 4.0-5.2 665/1583=48, 669/1948=45, 126/680=29, 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 3.4-3.6 3.6=73, 698/2.1=59, 1654/5.0=24, 129/5.4=15...(13) HE21 GLN 71 - HA ALA 43 far 0 97 0 - 4.6-7.6 H ALA 42 - HA ALA 43 far 0 100 0 - 4.9-5.4 HE21 GLN 71 - HA ALA 342 far 0 90 0 - 8.0-26.2 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 8.4-12.2 HE21 GLN 71 - HA ALA 343 far 0 97 0 - 8.9-21.9 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.90: H LEU 45 + HA ALA 42 OK 76 79 100 96 3.3-4.3 4.4/1948=51, 685/1583=48, 680=45, 130/5.4=25...(11) H LEU 45 + HA ALA 43 OK 59 87 73 94 3.5-5.0 124/3.6=51, 680=37, 684/1584=34, 126/1576=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 = 0.86: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.4-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 47 66 73 99 4.2-5.0 121/3.6=64, 579/2.9=58, 716/5.0=45, 160/5.4=36...(12) 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 8 assignments used, quality = 0.95: QD ARG 46 + HA ALA 43 OK 83 84 100 98 1.9-3.8 2.2/1584=77, 694/3.0=43, ~1627=41, 661/1576=30...(8) QD ARG 46 + HA ALA 42 OK 74 92 95 84 2.8-4.2 1797/2.1=42, 694/3.6=39, 682/680=20, 661/1576=16...(7) HD2 ARG 70 - HA ALA 43 far 0 90 0 - 6.0-11.9 HD2 ARG 70 - HA ALA 343 far 0 90 0 - 7.8-22.8 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 7.9-12.0 HD2 ARG 70 - HA ALA 342 far 0 97 0 - 8.2-26.8 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.3-10.2 HD2 ARG 70 - HA ALA 42 far 0 97 0 - 9.9-15.7 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 = 0.94: QD1 LEU 45 + HA ALA 42 OK 94 94 100 100 1.8-3.2 1948=98, 3.1/1583=45, 4.4/1578=19, 2.1/36=17...(9) QD1 LEU 45 - HA ALA 43 far 10 99 10 - 3.4-6.8 QD1 LEU 45 - HA ALA 343 far 0 99 0 - 9.8-24.5 Violated in 0 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 5.10 A increased from 4.29 A): 1 out of 8 assignments used, quality = 0.98: QD2 LEU 68 + HA ALA 43 OK 98 100 100 98 2.9-5.2 1633/2.1=85, 2505/1584=70, 2532/1576=29, ~1528=18...(6) QD2 LEU 68 - HA ALA 42 far 0 95 0 - 6.7-8.8 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 8.3-10.4 QD2 LEU 68 - HA ALA 342 far 0 95 0 - 8.4-21.9 QD2 LEU 68 - HA ALA 343 far 0 100 0 - 9.2-18.7 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 9.3-11.9 HG LEU 65 - HA ALA 43 far 0 99 0 - 9.6-13.2 Violated in 1 structures by 0.01 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 4.12 A increased from 3.66 A): 1 out of 12 assignments used, quality = 0.85: HB2 LEU 45 + HA ALA 42 OK 85 95 100 90 2.4-4.4 3.1/1948=71, 685/680=31, 665/1576=18, 3.0/36=17...(7) HB2 LEU 45 - HA ALA 43 far 2 100 3 - 4.6-6.7 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.0-8.7 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.8-9.0 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 7.7-11.3 QD LYS 80 - HA ALA 343 far 0 85 0 - 9.0-23.8 QB LEU 84 - HA ALA 43 far 0 100 0 - 9.2-13.3 QB ARG 48 - HA ALA 343 far 0 78 0 - 9.3-21.0 HG2 ARG 70 - HA ALA 342 far 0 83 0 - 9.8-26.5 HG2 ARG 70 - HA ALA 343 far 0 90 0 - 9.9-22.7 QB LEU 84 - HA ALA 343 far 0 100 0 - 9.9-16.8 Violated in 4 structures by 0.08 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.84: QB ARG 46 + HA ALA 43 OK 84 99 100 85 1.9-3.6 1627/2.1=33, 664/1576=29, 2505/1582=24, 2.2/1580=24...(7) QB ARG 46 - HA ALA 42 far 0 93 0 - 4.2-6.3 HB2 ARG 74 - HA ALA 43 far 0 97 0 - 9.0-12.3 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.7-13.3 Violated in 1 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 5.13 A increased from 4.83 A): 1 out of 9 assignments used, quality = 0.56: HG2 GLU 41 + HA ALA 42 OK 56 66 100 85 4.2-4.9 ~701=47, 7.1=38, 734/6.2=30, 26/6.4=24 HB2 PRO 38 - HA ALA 43 poor 16 71 23 - 4.2-8.0 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 6.1-7.9 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.0-8.4 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.2-8.1 HG3 GLU 76 - HA ALA 43 far 0 99 0 - 7.6-16.4 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.2-9.4 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 8.2-12.8 HG3 GLU 76 - HA ALA 42 far 0 93 0 - 8.9-18.7 Violated in 1 structures by 0.02 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 10 assignments used, quality = 1.00: QQG VAL 104 + HA ALA 102 OK 100 100 100 100 3.4-4.2 1219/1594=57, 4.7/1587=48, 1211/2.9=48, 5.3/1588=35...(21) QG2 ILE 100 - HA ALA 402 far 0 65 0 - 5.0-17.7 QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.5-7.3 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 5.7-8.3 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 5.9-9.2 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 6.0-19.4 QD1 ILE 100 - HA ALA 402 far 0 99 0 - 6.3-16.1 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 6.3-19.2 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.8-8.0 QQG VAL 104 - HA ALA 402 far 0 100 0 - 7.3-18.1 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 13 assignments used, quality = 0.94: QB GLN 105 + HA ALA 102 OK 94 99 98 97 2.5-4.0 2.1/1588=52, 1216/1594=46, 4.0/496=32, 4.7/1586=31...(11) QB GLU 114 - HA ALA 402 far 0 71 0 - 6.1-21.2 HG2 PRO 109 - HA ALA 402 far 0 89 0 - 7.4-26.5 QG PRO 126 - HA ALA 402 far 0 81 0 - 7.4-27.0 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 8.1-9.6 HG3 PRO 98 - HA ALA 402 far 0 95 0 - 8.3-27.1 HB3 PRO 58 - HA ALA 402 far 0 93 0 - 8.6-18.4 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 9.2-12.1 QG PRO 126 - HA ALA 102 far 0 81 0 - 9.3-18.6 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 9.3-10.8 HB3 PRO 58 - HA ALA 102 far 0 93 0 - 9.8-14.4 HG3 PRO 97 - HA ALA 402 far 0 97 0 - 9.8-20.4 QB GLN 105 - HA ALA 402 far 0 99 0 - 10.0-26.5 Violated in 3 structures by 0.03 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.39 A increased from 4.13 A): 1 out of 6 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 2.5-4.3 2.1/1587=88, 2.3/496=63, 1215/1594=53, 2.3/497=47...(10) HG2 GLN 101 - HA ALA 102 far 5 100 5 - 3.6-6.5 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 6.1-7.5 HB2 PRO 98 - HA ALA 402 far 0 78 0 - 7.2-27.9 HG2 GLU 114 - HA ALA 402 far 0 95 0 - 8.1-24.7 HB2 PRO 58 - HA ALA 402 far 0 90 0 - 8.1-19.1 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 109 + HA ALA 402 far 0 73 0 - 4.8-26.9 HD2 PRO 109 + HA ALA 102 far 0 73 0 - 8.4-11.3 Violated in 20 structures by 4.49 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 3.0-4.5 496=99, 2.3/1588=83, 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 3 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.4-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.5-7.2 H ILE 100 - HA ALA 402 far 0 98 0 - 9.5-23.2 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 106 - HA ALA 102 far 2 92 3 - 4.0-5.4 H GLY 106 - HA ALA 402 far 0 92 0 - 8.5-28.6 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 2 assignments used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.7-4.1 513=98, 1216/1587=73, 1219/1586=59, 1215/1588=50...(12) H GLN 105 - HA ALA 402 far 0 100 0 - 9.9-27.0 Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 62 + QB ALA 61 OK 95 100 95 100 1.9-4.4 8215/8145=78, 8216/8146=72, 4.4/882=64, 779/4.9=54...(22) QD2 LEU 62 - QB ALA 361 poor 20 100 20 - 3.8-6.5 Violated in 5 structures by 0.13 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.76 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 1.8-5.0 2.1/1595=81, 4.4/882=71, 3.9/1603=57, 6.0=50...(15) QD1 LEU 62 + QB ALA 361 OK 40 87 50 93 2.1-6.1 8306/171=45, 2208/8.2=19, 8300/8199=18, 2302/158=15...(20) 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 = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 1.9-3.8 2.1/1598=91, 3.1/8142=71, 281/277=68, 272/266=62...(15) QD2 LEU 65 - QB ALA 361 far 0 96 0 - 5.4-7.2 Violated in 0 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 65 + QB ALA 61 OK 97 100 98 100 1.8-4.4 2.1/1597=51, 3.1/8142=51, 284/277=50, 8289/8145=48...(17) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 4.6-7.1 QD1 LEU 65 - QB ALA 361 far 0 100 0 - 4.8-7.1 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 6.5-10.8 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 7.5-10.7 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 7.9-10.7 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 9.2-11.7 Violated in 2 structures by 0.05 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 5.01 A increased from 4.22 A): 2 out of 7 assignments used, quality = 0.80: HG LEU 65 + QB ALA 61 OK 75 83 90 100 2.9-5.7 2.1/1598=96, 2.1/1597=84, 3.0/8142=82, 283/277=59...(9) QG2 VAL 119 + QB ALA 61 OK 22 93 25 94 4.7-6.5 250/244=65, 181/171=56, 3977/158=45, 1753/1746=18...(7) QG2 VAL 119 - QB ALA 361 far 0 93 0 - 5.8-9.0 HG LEU 65 - QB ALA 361 far 0 83 0 - 6.5-9.1 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.0-8.8 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.3-9.6 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 7.4-9.5 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 = 0.51: QG2 THR 56 + QB ALA 61 OK 51 93 58 96 2.9-4.8 894/2.9=42, 2236/1607=39, 248/244=37, 1768=35...(11) HB3 LEU 62 - QB ALA 361 far 13 89 15 - 1.9-9.9 HG3 GLN 91 - QB ALA 361 far 11 87 13 - 2.0-10.0 HG3 GLN 91 - QB ALA 61 far 7 87 8 - 4.1-6.3 HB3 LEU 62 - QB ALA 61 far 4 89 5 - 3.8-5.4 QG2 THR 56 - QB ALA 361 far 0 93 0 - 5.7-9.2 Violated in 17 structures by 0.51 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 - 4.7-6.7 QB ALA 55 + QB ALA 61 far 0 97 0 - 7.0-8.9 QB ALA 115 + QB ALA 361 far 0 87 0 - 7.6-9.4 QB ALA 55 + QB ALA 361 far 0 97 0 - 8.7-12.9 QB ALA 102 + QB ALA 61 far 0 76 0 - 9.0-11.8 Violated in 20 structures by 1.72 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 1.5-4.5 2.1/244=96, 262/266=71, ~870=28, 7.5/277=25...(9) QB TYR 52 - QB ALA 361 poor 6 68 40 24 5.1-8.4 2059/3310=11, 2060/1746=10, 2059/3310=2, ~870=2 HA ARG 44 - QB ALA 61 far 0 71 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 16 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.6-3.9 3.0/882=84, 4.9=66, 3.9/1595=49, 2368/1598=41...(17) HA3 GLY 94 - QB ALA 361 lone 5 93 38 15 2.5-13.2 112/158=4, 3309/3.6=4, 4.9/3310=3 HA LEU 62 - QB ALA 361 far 4 81 5 - 4.2-8.6 HD2 PRO 97 - QB ALA 61 far 2 90 3 - 4.7-7.4 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 4.9-6.8 HA GLU 113 - QB ALA 361 far 0 100 0 - 5.3-11.3 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 5.4-7.4 HA GLU 113 - QB ALA 61 far 0 100 0 - 5.9-9.3 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 6.0-10.6 HA GLU 54 - QB ALA 61 far 0 60 0 - 6.7-8.9 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.0-9.4 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 7.5-11.8 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.6-9.1 HA ARG 66 - QB ALA 361 far 0 100 0 - 7.7-11.8 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 9.5-11.9 HA VAL 104 - QB ALA 61 far 0 100 0 - 9.6-11.2 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 11 assignments used, quality = 0.99: HA GLN 59 + QB ALA 61 OK 95 96 100 100 3.9-4.8 877/882=62, 3.6/1671=47, 5.3/1605=43, 5.7/1607=39...(20) HA PHE 92 + QB ALA 61 OK 61 71 90 96 1.7-3.4 3230/1598=47, 84/266=38, 5.6/158=32, 3240/277=30...(12) HA GLN 59 + QB ALA 361 OK 26 96 53 52 2.4-9.6 111/158=13, 2196/5.9=10, 2195/5.9=10, 2196/1596=9...(12) HA GLN 91 - QB ALA 361 poor 10 100 30 34 1.6-12.8 3220/4.9=11, 1863/882=9, 3.6/1166=6, 2289/5.9=4...(8) HA PHE 92 - QB ALA 361 poor 7 71 30 31 2.9-9.1 877/882=7, 3.0/1166=7, 3228/5.9=7, 3.7/144=4...(8) HA GLN 91 - QB ALA 61 far 0 100 0 - 5.4-7.1 HA PRO 112 - QB ALA 61 far 0 96 0 - 5.7-7.2 HA PRO 112 - QB ALA 361 far 0 96 0 - 8.0-10.3 HA ARG 46 - QB ALA 61 far 0 95 0 - 9.0-11.5 QA GLY 121 - QB ALA 61 far 0 98 0 - 9.8-12.0 QA GLY 121 - QB ALA 361 far 0 98 0 - 9.8-14.3 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 = 0.93: HA PRO 58 + QB ALA 61 OK 93 100 100 93 2.2-3.7 42/244=49, 872/2.9=42, 875/882=26, 116/171=26...(9) HA PRO 58 - QB ALA 361 far 0 100 0 - 6.2-8.2 Violated in 4 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 8 assignments used, quality = 0.59: HG3 GLU 60 + QB ALA 61 OK 59 63 95 100 3.2-6.1 3.0/1607=87, 2229/1600=47, 6.3=45, ~2249=44...(11) HB VAL 88 - QB ALA 61 far 5 100 5 - 5.2-8.5 HG3 GLU 60 - QB ALA 361 far 0 63 0 - 5.7-10.1 QG GLU 99 - QB ALA 61 far 0 96 0 - 7.7-10.5 HB VAL 88 - QB ALA 361 far 0 100 0 - 7.9-11.5 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 8.3-11.1 HB2 LEU 87 - QB ALA 361 far 0 100 0 - 8.6-13.3 QB GLN 107 - QB ALA 61 far 0 65 0 - 10.0-12.0 Violated in 3 structures by 0.08 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: HB2 GLU 60 - QB ALA 61 poor 20 92 23 95 3.9-4.9 2249/2.9=48, 2236/1600=40, 3.0/1606=35, 2250/1671=29...(13) QG GLU 53 - QB ALA 61 far 7 96 8 - 3.2-7.4 HB2 GLU 60 - QB ALA 361 far 2 92 3 - 4.0-9.3 QG GLU 90 - QB ALA 361 far 0 100 0 - 4.8-13.8 HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.1-7.0 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 6.9-9.5 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.6-8.9 HB3 GLN 64 - QB ALA 361 far 0 100 0 - 7.8-12.4 QG GLU 90 - QB ALA 61 far 0 100 0 - 7.9-10.4 QB GLU 67 - QB ALA 361 far 0 85 0 - 8.2-12.6 QG GLU 53 - QB ALA 361 far 0 96 0 - 8.4-12.4 QB GLU 114 - QB ALA 61 far 0 65 0 - 8.9-10.4 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 9.0-11.8 QB GLU 114 - QB ALA 361 far 0 65 0 - 9.1-12.8 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.5-11.8 Violated in 20 structures by 0.38 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 361 far 0 65 0 - 4.8-9.5 HG3 PRO 58 + QB ALA 61 far 0 65 0 - 4.9-6.5 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 5.9-11.0 HG3 GLU 113 + QB ALA 361 far 0 100 0 - 6.2-12.1 Violated in 20 structures by 0.94 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 - 4.5-5.3 QD1 LEU 96 + QG2 ILE 400 far 0 100 0 - 5.5-11.0 Violated in 20 structures by 2.43 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 + QG2 ILE 100 far 8 63 13 - 2.7-5.1 QG1 VAL 119 + QG2 ILE 400 far 0 63 0 - 5.3-10.4 Violated in 20 structures by 1.73 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 15 100 15 - 2.4-5.3 HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 4.7-7.5 HB3 LEU 122 - QG2 ILE 400 far 0 100 0 - 4.9-14.7 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 5.4-11.5 HB2 LEU 96 - QG2 ILE 400 far 0 65 0 - 5.6-13.5 Violated in 3 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.72 A increased from 3.51 A): 1 out of 14 assignments used, quality = 0.91: QB GLU 99 + QG2 ILE 100 OK 91 92 100 99 2.9-3.7 2.1/1613=62, 4.0/1674=42, 2.5/2034=41, ~3457=32...(18) HB2 GLN 101 - QG2 ILE 400 poor 14 68 20 - 3.5-14.5 HB3 PRO 97 - QG2 ILE 100 far 7 100 8 - 4.1-6.1 QB GLU 54 - QG2 ILE 100 far 7 95 8 - 3.9-6.9 HB3 PRO 97 - QG2 ILE 400 far 5 100 5 - 2.1-11.9 HG3 GLN 101 - QG2 ILE 400 far 4 78 5 - 4.0-15.3 QB GLU 99 - QG2 ILE 400 far 2 92 3 - 4.3-11.7 HB2 GLU 125 - QG2 ILE 100 far 2 63 3 - 4.0-9.5 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 4.6-6.1 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 5.5-7.5 HB2 GLU 125 - QG2 ILE 400 far 0 63 0 - 6.8-18.5 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 7.3-11.8 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 9.2-12.2 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 100 1.7-2.7 2.1/1612=78, 3477/3.2=51, 3457/2.1=51, 3475/3.2=49...(15) QG GLU 125 - QG2 ILE 100 far 2 78 3 - 3.8-9.8 QG GLU 99 - QG2 ILE 400 far 0 96 0 - 5.2-10.5 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.6-9.0 QB GLN 107 - QG2 ILE 400 far 0 65 0 - 6.8-14.7 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 7.0-16.2 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.1-13.4 HB2 PRO 126 - QG2 ILE 400 far 0 93 0 - 9.2-21.0 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.77: HD3 PRO 97 + QG2 ILE 100 OK 70 100 70 100 2.6-5.0 1.8/1616=70, 2728/3.0=68, 3378/2.1=40, 3478/3.2=40...(27) QD ARG 103 + QG2 ILE 100 OK 25 100 30 83 2.2-5.7 3551/3.2=29, ~3548=24, ~3549=22, ~3455=20...(11) HD3 PRO 97 - QG2 ILE 400 far 0 100 0 - 5.4-10.9 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 6.2-9.5 QD ARG 103 - QG2 ILE 400 far 0 100 0 - 6.5-13.8 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 1 out of 11 assignments used, quality = 0.24: HD2 PRO 97 + QG2 ILE 100 OK 24 81 30 100 3.5-5.9 1.8/1614=59, 2731/3.0=46, ~2728=46, 3481/3.2=43...(26) HD2 PRO 97 - QG2 ILE 400 far 4 81 5 - 4.5-10.6 HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 4.8-8.5 HA VAL 104 - QG2 ILE 100 far 0 100 0 - 5.3-6.9 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 5.7-11.4 HD3 PRO 58 - QG2 ILE 400 far 0 87 0 - 6.2-11.5 HA3 GLY 94 - QG2 ILE 400 far 0 98 0 - 6.5-17.0 HA VAL 104 - QG2 ILE 400 far 0 100 0 - 8.0-15.3 HD2 PRO 126 - QG2 ILE 400 far 0 71 0 - 8.5-19.3 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 8.6-11.8 HA GLU 113 - QG2 ILE 400 far 0 100 0 - 9.1-14.6 Violated in 16 structures by 0.55 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.0-2.4 3.2=97, 3.0/1674=39, 3.9/1611=36, 474/4.4=23...(29) HA ILE 100 - QG2 ILE 400 far 0 97 0 - 7.9-12.7 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 4.30 A increased from 3.44 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 116 OK 99 99 100 100 3.0-4.1 2.1/1619=79, 8218/8135=56, 8208=45, 977/2.9=43...(22) QD2 LEU 62 + QB ALA 416 OK 29 99 33 90 2.5-5.6 8218/840=37, 8216/162=34, 8214/2197=25, 2260/8301=21...(17) Violated in 3 structures by 0.02 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 2 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + QB ALA 116 OK 97 99 100 98 1.3-3.0 8301=72, 2.1/1618=27, 1299/1294=21, 3837/3842=20...(26) QD1 LEU 62 + QB ALA 416 OK 21 99 33 65 2.6-4.8 8306/176=22, 8301=18, 2.1/1618=8, 2302/162=5...(17) Violated in 2 structures by 0.02 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.63 A increased from 3.23 A): 2 out of 17 assignments used, quality = 1.00: HB3 PRO 58 + QB ALA 116 OK 100 100 100 100 1.7-3.6 2138=96, 2.3/1621=63, 1.8/2132=41, ~2136=36...(26) QB GLN 59 + QB ALA 116 OK 27 57 48 98 1.6-5.2 2.5/1622=36, 3.2/840=33, 3.9/856=27, 5.4/2138=26...(24) QB GLN 59 - QB ALA 416 poor 20 57 43 81 1.4-6.6 2.5/1622=27, 5.4/8257=25, 5.4/8262=23, 2.5/2206=21...(13) HB2 PRO 112 - QB ALA 116 far 15 87 18 - 3.5-5.4 HG3 GLN 101 - QB ALA 416 poor 13 65 20 - 2.7-13.1 HB3 PRO 58 - QB ALA 416 far 10 100 10 - 3.7-5.5 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 4.6-14.1 QB GLN 105 - QB ALA 416 far 0 92 0 - 4.7-15.0 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 4.8-8.1 HG2 PRO 109 - QB ALA 416 far 0 68 0 - 5.3-13.1 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 5.8-10.5 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.3-8.1 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 6.4-12.1 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 6.8-11.1 QB GLN 105 - QB ALA 116 far 0 92 0 - 6.9-11.5 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 8.0-10.6 HG3 PRO 98 - QB ALA 416 far 0 78 0 - 8.1-17.8 Violated in 0 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.72 A increased from 3.50 A): 1 out of 13 assignments used, quality = 0.81: HG2 PRO 58 + QB ALA 116 OK 81 89 93 99 2.1-5.1 2.3/2138=66, 3890/2.1=50, 2.3/2132=39, 1291/1294=36...(17) HB2 LEU 89 - QB ALA 416 far 4 78 5 - 3.1-12.3 HB VAL 119 - QB ALA 116 far 3 68 5 - 3.6-6.4 HG2 PRO 58 - QB ALA 416 far 2 89 3 - 4.3-6.6 HG3 GLU 113 - QB ALA 116 far 2 83 3 - 4.2-5.8 HB VAL 119 - QB ALA 416 far 2 68 3 - 4.2-8.6 HG3 GLU 113 - QB ALA 416 far 0 83 0 - 5.2-10.4 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.8-6.8 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 6.3-9.5 HG3 GLU 114 - QB ALA 416 far 0 68 0 - 6.6-12.5 QG GLU 54 - QB ALA 116 far 0 83 0 - 7.7-11.4 HG3 GLU 85 - QB ALA 416 far 0 92 0 - 8.3-16.1 QG GLU 54 - QB ALA 416 far 0 83 0 - 8.5-12.3 Violated in 5 structures by 0.13 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 2 out of 9 assignments used, quality = 0.43: HG3 GLN 59 + QB ALA 116 OK 28 71 40 98 3.2-4.4 2.5/8137=71, 3.5/856=29, 1.8/2206=27, 3.5/850=23...(17) HG3 GLN 59 + QB ALA 416 OK 21 71 45 66 2.2-8.6 1.8/2206=24, 3.5/856=12, 7.2/8262=12, 7.2/8257=12...(10) QG GLN 105 - QB ALA 416 far 6 73 8 - 3.4-14.9 HG2 GLU 60 - QB ALA 416 far 4 87 5 - 3.9-11.1 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 5.8-9.4 QG GLN 105 - QB ALA 116 far 0 73 0 - 6.0-11.4 HB2 PRO 98 - QB ALA 416 far 0 71 0 - 7.1-17.9 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.9-9.2 QG GLN 107 - QB ALA 416 far 0 93 0 - 9.0-12.6 Violated in 11 structures by 0.15 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.80 A increased from 3.20 A): 2 out of 20 assignments used, quality = 0.94: HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.3-3.9 3842=82, 575/1294=47, 2.9/1663=34, 3824/2.9=33...(14) HD3 PRO 58 + QB ALA 116 OK 35 100 35 99 3.8-6.8 2.3/1621=68, 3.0/2138=59, ~3890=39, 3.0/2132=36...(17) HD3 PRO 58 - QB ALA 416 far 5 100 5 - 3.1-8.1 HA3 GLY 94 - QB ALA 416 lone 2 71 30 11 2.3-14.2 5.9/1661=3, 2.9/1659=2, 3.4/1658=2, 112/162=1 HA GLU 113 - QB ALA 416 far 2 92 3 - 4.4-8.9 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 4.7-11.3 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 5.7-9.7 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 5.7-11.2 HA VAL 104 - QB ALA 416 far 0 90 0 - 5.8-12.8 HA VAL 104 - QB ALA 116 far 0 90 0 - 6.1-9.2 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.5-7.5 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 6.5-11.1 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 6.7-15.6 HA GLU 54 - QB ALA 416 far 0 87 0 - 7.2-11.9 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.5-11.5 HA2 GLY 110 - QB ALA 416 far 0 99 0 - 8.7-15.6 HA ARG 66 - QB ALA 116 far 0 95 0 - 9.0-11.4 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.3-10.5 HA ARG 66 - QB ALA 416 far 0 95 0 - 9.4-12.4 HD3 PRO 98 - QB ALA 116 far 0 78 0 - 9.9-13.8 Violated in 1 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 3.7-4.2 3.0/1294=81, 2075=60, ~533=34, ~631=34...(11) HA GLU 60 - QB ALA 416 far 5 99 5 - 2.4-9.7 HA ALA 117 - QB ALA 416 far 5 96 5 - 3.1-8.9 HA2 GLY 57 - QB ALA 416 far 4 81 5 - 2.9-9.7 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 5.1-8.2 HA THR 56 - QB ALA 416 far 0 73 0 - 5.2-12.6 HA GLU 60 - QB ALA 116 far 0 99 0 - 5.3-8.4 HA GLU 53 - QB ALA 416 far 0 100 0 - 7.8-13.6 HA THR 56 - QB ALA 116 far 0 73 0 - 8.0-11.2 HA GLU 53 - QB ALA 116 far 0 100 0 - 8.8-12.7 Violated in 1 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 5.20 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 58 + QB ALA 116 OK 97 100 98 100 3.3-5.5 2.3/2138=97, 3.8/1621=80, 2.3/2132=65, ~2136=64...(19) HA PRO 58 - QB ALA 416 far 12 100 13 - 3.7-7.3 Violated in 2 structures by 0.02 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 66 + QB ALA 343 far 0 100 0 - 5.4-15.5 HB2 LYS 80 + QB ALA 343 far 0 99 0 - 5.8-19.3 QB ARG 66 + QB ALA 43 far 0 100 0 - 7.7-9.7 HB2 LYS 80 + QB ALA 43 far 0 99 0 - 8.4-12.9 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 8.6-12.7 QB ALA 61 + QB ALA 43 far 0 65 0 - 9.3-12.4 Violated in 20 structures by 2.93 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 4.70 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.73: QB ARG 46 + QB ALA 43 OK 73 73 100 100 3.4-4.5 1584/2.1=76, 2505/1633=67, 3.4/1653=59, ~694=37...(15) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 5.8-8.2 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 8.1-10.9 HB3 GLU 81 - QB ALA 343 far 0 98 0 - 9.5-20.3 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 = 0.78: QB GLN 71 + QB ALA 43 OK 78 97 100 81 1.5-3.9 3.9/1652=42, 5.2/1632=34, 6.4/2633=20, 6.4/2635=19...(6) QB GLU 67 - QB ALA 343 far 0 99 0 - 4.6-16.7 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.7-6.6 QB GLU 67 - QB ALA 43 far 0 99 0 - 6.1-7.9 QB GLN 71 - QB ALA 343 far 0 97 0 - 6.7-14.5 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.8-10.6 HG3 MET 83 - QB ALA 43 far 0 83 0 - 8.2-10.2 HG3 PRO 40 - QB ALA 343 far 0 85 0 - 8.2-17.4 QG GLU 90 - QB ALA 43 far 0 97 0 - 8.6-12.3 HB3 GLN 64 - QB ALA 343 far 0 97 0 - 9.3-17.5 QG GLU 90 - QB ALA 343 far 0 97 0 - 9.9-17.0 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 8 assignments used, quality = 0.99: HA ARG 44 + QB ALA 43 OK 90 93 100 97 3.6-3.8 3.0/716=58, 4.8=39, 3.0/1825=30, ~121=21...(16) HB3 TRP 72 + QB ALA 43 OK 87 90 98 98 1.8-2.6 2633=54, 3.0/1632=52, 1.8/2635=40, 3.9/1652=34...(15) QB PRO 40 + QB ALA 43 OK 35 97 40 91 3.5-4.7 2.2/1631=69, ~740=25, 1567/1651=25, 702/5.8=16...(13) QB PRO 40 - QB ALA 343 far 0 97 0 - 7.2-14.5 HD3 ARG 78 - QB ALA 43 far 0 71 0 - 7.8-13.2 HA ARG 44 - QB ALA 343 far 0 93 0 - 8.9-16.8 HG2 GLN 64 - QB ALA 43 far 0 81 0 - 9.2-12.7 HB3 TRP 72 - QB ALA 343 far 0 90 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.75: HB2 TRP 72 + QB ALA 43 OK 62 65 95 100 1.6-2.9 1.8/2633=73, 3.0/1632=69, 3.9/1652=47, 2635=43...(12) HB2 PHE 47 + QB ALA 43 OK 33 81 53 78 3.6-6.1 1976/2633=30, 1810/4.8=27, 6.1/1627=25, 7.0/1653=19...(8) HB2 TRP 72 - QB ALA 343 far 0 65 0 - 9.2-16.1 Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.63: HA PRO 40 + QB ALA 43 OK 63 96 100 66 2.2-3.2 740/2.9=39, 51/1651=26, 2.2/1629=10, ~695=7...(6) HA PRO 40 - QB ALA 343 far 0 96 0 - 9.8-16.9 Violated in 0 structures by 0.00 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 = 0.82: HA TRP 72 + QB ALA 43 OK 82 93 93 95 1.8-3.5 3.0/1652=46, 3.0/2633=45, 3.0/2635=37, 50/1651=32...(9) Violated in 0 structures by 0.00 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 4.65 A increased from 3.91 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 68 + QB ALA 43 OK 95 100 100 95 3.1-5.0 1582/2.1=65, 2505/1627=64, 2532/1653=35, 2.1/1528=21...(7) QD2 LEU 68 - QB ALA 343 far 0 100 0 - 7.4-14.4 HG LEU 65 - QB ALA 43 far 0 99 0 - 7.5-11.1 Violated in 1 structures by 0.02 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 1 out of 8 assignments used, quality = 0.67: QD1 LEU 73 + QE MET 83 OK 67 100 68 100 1.6-4.2 2.1/8122=73, 2.1/2937=48, 1921=42, 2997/1636=39...(27) QD1 LEU 73 - QE MET 383 far 10 100 10 - 3.1-6.5 ?HB3 LEU 73 - QE MET 83 far 3 39 8 - 3.4-5.0 HB3 ARG 44 - QE MET 83 far 0 92 0 - 7.9-9.2 HB3 ARG 44 - QE MET 383 far 0 92 0 - 8.4-14.8 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.6-12.4 QD2 LEU 62 - QE MET 383 far 0 99 0 - 9.8-13.1 Violated in 6 structures by 0.09 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.90 A increased from 2.57 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 84 + QE MET 83 OK 96 100 100 96 1.8-3.0 2994=43, 2997/1635=31, 3004/2977=26, 2861/8127=24...(18) ?HB3 LEU 73 - QE MET 83 far 7 95 8 - 3.4-5.0 QD1 LEU 87 - QE MET 83 far 0 100 0 - 3.9-6.1 QD1 LEU 87 - QE MET 383 far 0 100 0 - 5.0-8.4 QD1 LEU 84 - QE MET 383 far 0 100 0 - 5.1-7.4 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.2-11.2 Violated in 5 structures by 0.02 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 2.5-3.1 3.3=100 HG2 MET 83 - QE MET 383 far 0 100 0 - 4.4-11.9 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.3-7.4 HD3 ARG 44 - QE MET 383 far 0 98 0 - 7.0-15.3 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.0-10.0 HB2 CYS 69 - QE MET 383 far 0 100 0 - 8.7-10.9 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 2 assignments used, quality = 0.00: HB VAL 77 + QE MET 83 far 10 99 10 - 3.1-5.2 HB VAL 77 + QE MET 383 far 0 99 0 - 4.9-10.9 Violated in 20 structures by 2.06 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.19 A increased from 3.00 A): 1 out of 7 assignments used, quality = 0.91: HA LYS 80 + QE MET 83 OK 91 98 100 92 1.8-3.5 3.7/8123=35, 2861/1636=32, 2.9/1650=24, 2903/1648=22...(18) HA LEU 84 - QE MET 83 far 0 87 0 - 4.6-5.4 HA LYS 80 - QE MET 383 far 0 98 0 - 5.7-10.4 HA ARG 66 - QE MET 83 far 0 85 0 - 6.4-9.5 HA LEU 84 - QE MET 383 far 0 87 0 - 7.5-9.6 HA ARG 66 - QE MET 383 far 0 85 0 - 8.8-11.7 HD3 PRO 112 - QE MET 83 far 0 71 0 - 9.9-12.6 Violated in 5 structures by 0.05 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 3.7-4.1 3.0/2977=71, 3.0/1648=70, 2971/3.3=67, 2973/2937=56...(15) HA MET 83 - QE MET 383 far 0 100 0 - 5.4-12.1 Violated in 0 structures by 0.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 4.47 A increased from 3.98 A): 3 out of 10 assignments used, quality = 0.90: HD3 PRO 75 + QE MET 83 OK 61 63 100 98 3.2-4.8 3.6/1643=69, 8315/1636=55, 6.9/1635=27, 6.9/2937=26...(11) HA LEU 73 + QE MET 83 OK 60 60 100 100 3.0-4.8 4.3/8122=70, 4.1/1635=69, 4.1/2937=60, 2648=46...(14) QD ARG 74 + QE MET 83 OK 35 97 45 81 2.5-5.7 7.0/1643=26, 6.6/2648=24, 7.7/1635=20, 7.7/2937=20...(9) HD2 ARG 70 - QE MET 383 far 2 78 3 - 3.3-12.8 HD2 ARG 70 - QE MET 83 far 2 78 3 - 3.8-8.0 HD3 PRO 75 - QE MET 383 far 2 63 3 - 4.6-10.8 HA LEU 73 - QE MET 383 far 0 60 0 - 5.6-10.9 QD ARG 74 - QE MET 383 far 0 97 0 - 6.9-10.6 HD2 ARG 44 - QE MET 383 far 0 76 0 - 8.0-16.6 HD2 ARG 44 - QE MET 83 far 0 76 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.40 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 99 2.4-4.2 3.5/1645=72, 2804=37, 1.8/2797=32, 1029/1034=29...(16) HD2 ARG 78 - QE MET 383 far 2 92 3 - 4.7-12.7 HD3 ARG 66 - QE MET 383 far 0 97 0 - 7.7-14.7 HD3 ARG 66 - QE MET 83 far 0 97 0 - 8.2-12.4 HB3 PHE 47 - QE MET 83 far 0 95 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.87: HA PRO 75 + QE MET 83 OK 87 99 98 90 1.4-3.3 3007/1636=44, 2676/1645=37, 2714/1647=19, 3.6/1641=14...(14) HA PRO 75 - QE MET 383 far 0 99 0 - 5.6-9.9 Violated in 0 structures by 0.00 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 96 100 98 99 2.6-4.4 4.8/1639=53, 3.0/1034=51, 3.6/1650=46, 5.8/1645=38...(14) HB2 SER 79 + QE MET 83 OK 78 100 83 94 2.8-5.3 3.7/1034=43, 4.5/1650=39, 6.2/1639=34, 7.3/1645=22...(14) HA VAL 77 + QE MET 83 OK 29 76 40 97 4.1-5.3 2.9/1018=54, 3.2/1730=39, 3.6/1025=35, 6.1/1645=34...(13) HA VAL 77 - QE MET 383 far 0 76 0 - 6.6-10.0 HA SER 79 - QE MET 383 far 0 100 0 - 6.8-12.7 HB2 SER 79 - QE MET 383 far 0 100 0 - 8.2-13.7 HA GLU 41 - QE MET 383 far 0 87 0 - 8.9-16.7 HA GLU 41 - QE MET 83 far 0 87 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 3.38 A increased from 2.84 A): 1 out of 7 assignments used, quality = 0.95: HB3 ARG 78 + QE MET 83 OK 95 100 98 98 1.9-2.9 3.5/1642=32, 2946/3.3=30, 2676/1643=30, 2822=30...(17) ?HB3 LEU 73 - QE MET 83 far 9 58 15 - 3.4-5.0 HG3 ARG 70 - QE MET 383 far 0 100 0 - 4.2-12.9 HG3 ARG 70 - QE MET 83 far 0 100 0 - 5.4-7.1 HB3 ARG 78 - QE MET 383 far 0 100 0 - 5.5-11.3 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.90 A increased from 4.61 A): 2 out of 7 assignments used, quality = 0.95: H GLN 82 + QE MET 83 OK 92 92 100 100 2.7-5.1 338/1648=70, 1061/4.2=56, 2982/3.3=53, 335/1649=52...(15) H GLU 85 + QE MET 83 OK 34 99 35 98 4.5-6.5 5.2/1636=62, 356/1648=60, 355/6.2=43, 6.9/1640=32...(10) HE21 GLN 71 - QE MET 383 far 0 100 0 - 7.7-15.6 H GLN 82 - QE MET 383 far 0 92 0 - 7.7-13.0 H GLU 85 - QE MET 383 far 0 99 0 - 8.3-12.1 HE21 GLN 71 - QE MET 83 far 0 100 0 - 8.5-11.7 H ALA 43 - QE MET 83 far 0 99 0 - 9.9-11.8 Violated in 1 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 = 0.99: H LEU 84 + QE MET 83 OK 94 100 95 99 2.7-4.2 3025/1636=59, 353/1648=46, 1078/2977=46, 3.6/1640=39...(15) H ARG 78 + QE MET 83 OK 86 87 100 99 1.4-2.3 1026/1645=44, 1025=42, 2714/1643=39, 295/1018=34...(21) H ARG 78 - QE MET 383 far 0 87 0 - 7.3-9.9 H LEU 84 - QE MET 383 far 0 100 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 1.6-3.6 1070=81, 1068/3.3=55, 3.0/1640=50, 3.8/2977=48...(18) H MET 83 - QE MET 383 far 0 93 0 - 7.4-12.1 Violated in 1 structures by 0.00 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.97: H GLU 81 + QE MET 83 OK 97 100 98 100 4.3-5.9 3.6/1639=94, 1046/1636=86, 1047/8123=75, 336/1648=73...(13) H GLU 81 - QE MET 383 far 2 100 3 - 5.4-12.7 Violated in 5 structures by 0.07 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.81: H LYS 80 + QE MET 83 OK 81 81 100 100 2.6-4.6 2.9/1639=96, 5.1/8123=62, 4.6/1649=47, 4.6/1034=45...(15) H LYS 80 - QE MET 383 far 2 81 3 - 5.5-12.3 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 1.9-4.7 51/1631=69, 50/1632=69, 3.9/2633=61, 3.9/2635=54...(15) HZ PHE 47 - QB ALA 43 far 0 99 0 - 6.3-9.4 HD1 TRP 72 - QB ALA 343 far 0 98 0 - 7.7-15.3 HZ PHE 47 - QB ALA 343 far 0 99 0 - 9.7-15.0 H LEU 86 - QB ALA 43 far 0 100 0 - 9.9-12.1 Violated in 0 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 = 0.97: H TRP 72 + QB ALA 43 OK 97 98 100 99 2.6-4.4 3.0/1632=73, 3.9/1628=56, 228/2633=55, 3.9/2635=44...(10) HZ2 TRP 72 - QB ALA 43 far 2 97 3 - 4.6-7.8 QE PHE 47 - QB ALA 43 far 0 93 0 - 5.0-7.7 HZ2 TRP 72 - QB ALA 343 far 0 97 0 - 6.9-15.3 QE PHE 47 - QB ALA 343 far 0 93 0 - 8.5-13.1 H TRP 72 - QB ALA 343 far 0 98 0 - 9.5-14.3 Violated in 4 structures by 0.01 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 4.1-4.9 3.4/1627=62, ~1584=48, 127/3.6=40, 2532/1633=38...(19) H LEU 87 - QB ALA 43 far 0 100 0 - 8.6-11.0 Violated in 1 structures by 0.01 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.1-2.3 2.9=99 HE21 GLN 71 - QB ALA 43 far 0 100 0 - 3.6-5.9 H ALA 42 - QB ALA 43 far 0 97 0 - 3.9-4.5 HE21 GLN 71 - QB ALA 343 far 0 100 0 - 6.7-17.0 H GLN 82 - QB ALA 343 far 0 92 0 - 9.8-18.5 H GLU 85 - QB ALA 43 far 0 99 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 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, 3.0/1629=23...(18) H ARG 44 - QB ALA 343 far 0 97 0 - 9.9-17.8 Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 5 out of 12 assignments used, quality = 0.99: HE22 GLN 59 + QB ALA 116 OK 86 100 88 98 2.2-4.6 856=48, 3.9/8137=47, 1.7/850=32, 855/4.5=28...(21) HZ PHE 92 + QB ALA 116 OK 74 76 100 97 1.0-3.4 176=47, 117/2.1=44, 2.2/162=39, 182/8140=21...(16) QD PHE 92 + QB ALA 116 OK 62 100 65 95 2.6-4.1 2.2/162=39, 1687/4.6=33, 3.8/176=31, 148/8140=22...(18) HE22 GLN 59 + QB ALA 416 OK 37 100 45 82 1.6-9.2 3.5/1622=21, 856=21, 8254/2138=20, 3.5/2206=16...(16) QD PHE 92 + QB ALA 416 OK 28 100 45 62 1.4-7.4 2.2/1657=15, 152/8257=10, 148/8140=10, 8254/2138=8...(15) HZ PHE 92 - QB ALA 416 poor 13 76 28 64 1.5-6.8 168/8262=27, 170/8257=18, 2.2/1657=15, 176=10...(10) H LEU 96 - QB ALA 416 far 6 83 8 - 1.7-12.4 H LEU 96 - QB ALA 116 far 0 83 0 - 5.4-9.1 HE22 GLN 107 - QB ALA 416 far 0 92 0 - 7.8-14.3 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 7.9-10.7 H PHE 50 - QB ALA 416 far 0 83 0 - 9.2-15.6 H PHE 50 - QB ALA 116 far 0 83 0 - 9.6-13.3 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 = 0.85: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.7-2.6 2.2/176=60, 162=51, ~117=45, 3893/2.1=38...(29) QE PHE 92 + QB ALA 416 OK 32 78 48 87 1.7-6.0 156/8262=35, 162=20, 2302/8301=18, 159/8257=17...(20) QD PHE 50 - QB ALA 416 far 0 100 0 - 4.9-11.6 QD PHE 50 - QB ALA 116 far 0 100 0 - 6.0-10.0 HD2 HIS 51 - QB ALA 416 far 0 97 0 - 8.0-15.3 HD2 HIS 51 - QB ALA 116 far 0 97 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.44 A increased from 4.17 A): 2 out of 12 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 98 99 100 100 1.8-4.2 3.9/8137=70, 850=62, 1.7/856=60, 3.5/1622=40...(19) HE21 GLN 59 + QB ALA 416 OK 44 99 48 93 2.3-7.9 3.5/1622=30, 850=28, 1.7/856=26, 3.5/2206=25...(18) HE21 GLN 101 - QB ALA 416 poor 18 100 30 60 1.9-14.2 1199/4.7=40, ~482=11, 1201/8140=10, 481/2.9=9...(7) H ALA 95 - QB ALA 416 lone 8 96 43 20 1.8-11.7 7.0/8140=8, 439/1661=4, 163/840=3, 431/1659=2...(6) H GLY 57 - QB ALA 416 far 2 97 3 - 4.9-10.9 H ALA 95 - QB ALA 116 far 0 96 0 - 5.3-8.9 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 5.8-12.1 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 6.6-11.3 H GLY 57 - QB ALA 116 far 0 97 0 - 6.8-9.8 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.1-10.7 H LEU 122 - QB ALA 116 far 0 85 0 - 7.4-8.9 H LEU 122 - QB ALA 416 far 0 85 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 1.9-3.3 1294=94, 533/2.9=48, 3.0/1624=34, 1695/4.5=31...(20) H ALA 61 - QB ALA 416 far 5 90 5 - 3.3-8.7 H GLY 94 - QB ALA 416 lone 3 100 25 12 2.5-13.0 1181/8140=4, 4.5/1661=3, 431/1658=1, 130/162=1...(6) H ALA 117 - QB ALA 416 far 2 95 3 - 3.7-8.6 H ALA 61 - QB ALA 116 far 2 90 3 - 3.7-6.9 H GLU 90 - QB ALA 416 far 2 68 3 - 3.6-13.8 H GLY 94 - QB ALA 116 far 0 100 0 - 5.0-9.6 H GLU 90 - QB ALA 116 far 0 68 0 - 7.4-10.2 Violated in 6 structures by 0.03 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 poor 20 100 20 - 4.0-5.4 H GLN 91 + QB ALA 416 far 2 96 3 - 4.3-13.5 H VAL 119 + QB ALA 416 far 0 100 0 - 5.1-9.3 H GLN 91 + QB ALA 116 far 0 96 0 - 7.4-9.8 Violated in 20 structures by 1.47 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 = 0.98: H LEU 62 + QB ALA 116 OK 97 100 98 99 3.2-5.7 4.4/1619=71, 4.4/1618=55, 2214/8137=52, 875/1625=45...(13) H LEU 93 + QB ALA 116 OK 33 85 45 86 3.5-8.0 3357/8140=43, 6.4/1657=33, 8.1/176=23, 1173/1618=22...(10) H LEU 93 + QB ALA 416 OK 27 85 48 67 1.6-11.9 3357/8140=19, 6.4/1657=14, 1173/8208=12, 161/840=9...(15) H LEU 62 - QB ALA 416 far 15 100 15 - 4.5-8.0 H GLN 64 - QB ALA 416 far 0 93 0 - 6.4-11.0 H GLN 64 - QB ALA 116 far 0 93 0 - 6.4-9.8 Violated in 6 structures by 0.06 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.2 2.9=92, 533/1294=39, 982/4.6=21, 565/1285=18...(17) H GLN 59 + QB ALA 116 OK 51 92 60 93 1.4-4.6 837/8137=37, 836/1621=25, 3.9/2138=25, 840=22...(21) H GLN 59 - QB ALA 416 far 5 92 5 - 2.5-6.5 H ALA 116 - QB ALA 416 far 0 100 0 - 4.3-7.9 H LEU 89 - QB ALA 416 far 0 100 0 - 4.5-11.6 H GLN 101 - QB ALA 416 far 0 99 0 - 5.2-13.6 H LEU 89 - QB ALA 116 far 0 100 0 - 6.2-8.6 H GLN 101 - QB ALA 116 far 0 99 0 - 7.2-11.1 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 4.1-5.5 1271=97, 2.9/3842=85, 544/2.9=72, 543/1285=55...(17) H VAL 88 - QB ALA 416 far 0 60 0 - 6.0-12.7 H GLU 113 - QB ALA 416 far 0 100 0 - 6.2-10.4 H GLY 110 - QB ALA 416 far 0 96 0 - 6.9-14.3 H GLY 110 - QB ALA 116 far 0 96 0 - 7.3-9.7 H VAL 88 - QB ALA 116 far 0 60 0 - 8.5-10.3 Violated in 4 structures by 0.05 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 4 76 5 - 3.8-5.3 QE TYR 52 + QB ALA 361 far 0 76 0 - 6.6-8.6 Violated in 20 structures by 1.47 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 4.16 A increased from 3.33 A): 1 out of 2 assignments used, quality = 0.79: QD TYR 52 + QB ALA 61 OK 79 81 100 98 1.9-4.3 244=77, 2.1/1602=51, 42/1605=45, 248/1600=38...(9) QD TYR 52 - QB ALA 361 far 0 81 0 - 5.2-8.4 Violated in 1 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.90: QD PHE 50 + QB ALA 61 OK 74 78 95 99 1.8-3.6 2.2/266=69, 277=68, ~71=37, 284/1598=34...(13) QE PHE 92 + QB ALA 61 OK 64 100 65 98 2.5-5.0 158=77, 2.2/171=41, 166/1595=31, 110/1605=29...(20) QD PHE 50 - QB ALA 361 far 0 78 0 - 4.4-9.8 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 4.8-7.7 QE PHE 92 - QB ALA 361 far 0 100 0 - 5.1-7.4 HD2 HIS 51 - QB ALA 361 far 0 98 0 - 7.1-13.0 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.66: QE PHE 50 + QB ALA 61 OK 66 68 100 97 1.7-3.4 266=65, 2.2/277=58, 2258/2.1=45, 271/1598=18...(11) QE PHE 50 - QB ALA 361 far 0 68 0 - 4.9-8.7 Violated in 1 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 9 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 5.1-7.1 QE PHE 47 + QB ALA 361 far 0 100 0 - 6.0-10.5 H GLU 67 + QB ALA 61 far 0 93 0 - 7.1-8.5 H ILE 100 + QB ALA 61 far 0 96 0 - 8.0-11.1 H GLU 67 + QB ALA 361 far 0 93 0 - 8.4-12.5 HZ2 TRP 72 + QB ALA 61 far 0 98 0 - 9.0-14.1 HH2 TRP 72 + QB ALA 61 far 0 73 0 - 9.3-12.1 HH2 TRP 72 + QB ALA 361 far 0 73 0 - 9.3-13.6 H ARG 103 + QB ALA 61 far 0 89 0 - 9.9-12.4 Violated in 20 structures by 2.47 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.1-2.2 2.9=100 H ALA 61 - QB ALA 361 far 0 89 0 - 4.2-8.0 H LEU 118 - QB ALA 61 far 0 65 0 - 8.0-10.4 H GLU 114 - QB ALA 361 far 0 76 0 - 8.1-12.6 H GLU 114 - QB ALA 61 far 0 76 0 - 8.2-10.2 H LEU 118 - QB ALA 361 far 0 65 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.0-2.8 882=99, 173/2.9=52, 3.0/1603=33, 4.4/1595=24...(26) H LEU 62 - QB ALA 361 far 12 100 13 - 3.3-8.3 H LEU 93 - QB ALA 61 far 12 98 13 - 3.4-5.9 H GLN 64 - QB ALA 61 far 0 100 0 - 4.0-5.1 H LEU 93 - QB ALA 361 far 0 98 0 - 4.4-10.9 H GLN 64 - QB ALA 361 far 0 100 0 - 5.2-10.5 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 4.4-4.8 172/2.9=88, 2250/1607=76, 175/882=67, 2256/2.1=60...(14) H GLU 60 - QB ALA 361 lone 7 95 48 15 2.8-10.0 3.6/1604=9, 4.7/1672=6 H CYS 69 - QB ALA 61 far 0 100 0 - 8.1-9.5 H GLN 105 - QB ALA 61 far 0 93 0 - 9.6-11.7 Violated in 5 structures by 0.01 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 5.13 A increased from 4.32 A): 3 out of 6 assignments used, quality = 0.92: H GLN 59 + QB ALA 61 OK 83 83 100 100 4.0-5.3 3.5/1605=84, 162/2.9=62, 4.7/1671=51, 8308/6.0=47...(22) H GLU 53 + QB ALA 61 OK 42 78 58 94 3.6-6.5 4.8/244=72, 4.0/1602=56, 797/266=45, 1775/1600=6 H GLN 59 + QB ALA 361 OK 21 83 53 47 3.9-9.7 8308/1596=17, 2.9/1604=11, 842/5.9=10, 133/158=7...(10) H GLN 101 - QB ALA 61 far 0 65 0 - 7.4-10.3 H GLU 53 - QB ALA 361 far 0 78 0 - 9.0-12.4 H GLN 101 - QB ALA 361 far 0 65 0 - 9.3-14.0 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 - 5.6-14.1 HE22 GLN 107 + QG2 ILE 100 far 0 68 0 - 5.9-8.0 HE22 GLN 59 + QG2 ILE 400 far 0 96 0 - 6.5-13.7 H LEU 96 + QG2 ILE 100 far 0 98 0 - 6.5-8.8 HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 6.7-10.8 QD PHE 92 + QG2 ILE 400 far 0 99 0 - 8.0-13.0 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 8.0-9.9 HE22 GLN 107 + QG2 ILE 400 far 0 68 0 - 8.1-16.5 Violated in 20 structures by 1.27 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 1.8-3.1 4.0=88, 3.0/1617=71, 3495/2.1=66, 233/3.2=58...(22) H ARG 103 - QG2 ILE 100 far 4 89 5 - 4.0-5.3 H ILE 100 - QG2 ILE 400 far 0 96 0 - 5.5-12.4 H ARG 103 - QG2 ILE 400 far 0 89 0 - 7.0-15.5 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.30 A increased from 4.99 A): 2 out of 10 assignments used, quality = 0.88: H LEU 122 + QG2 ILE 100 OK 85 99 100 86 2.6-5.5 592/1676=50, 5.5/4039=30, 616/3946=14, 7.1/1676=13...(10) HE21 GLN 101 + QG2 ILE 400 OK 20 89 38 61 4.1-15.1 3436/3449=36, 1.7/1208=13, ~1208=8, 1200=8...(8) H LEU 122 - QG2 ILE 400 far 5 99 5 - 3.1-12.8 H GLY 57 - QG2 ILE 100 far 0 78 0 - 6.1-8.6 HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 6.5-13.0 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 6.6-10.6 HE21 GLN 101 - QG2 ILE 100 far 0 89 0 - 6.7-8.3 H ALA 95 - QG2 ILE 400 far 0 73 0 - 7.2-15.4 H GLY 57 - QG2 ILE 400 far 0 78 0 - 7.8-13.9 H ALA 95 - QG2 ILE 100 far 0 73 0 - 9.0-10.1 Violated in 3 structures by 0.02 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 8 assignments used, quality = 0.29: H GLY 121 + QG2 ILE 100 OK 29 99 48 62 4.0-6.7 592/1675=37, 1322=16, 621/3946=9, 8.3/4039=8...(7) H ARG 124 - QG2 ILE 100 poor 17 63 40 67 3.3-6.6 4.0/4039=29, 7.1/1675=17, 5.3/625=15, 3.6/4021=13...(7) H VAL 104 - QG2 ILE 100 far 12 99 13 - 3.7-5.5 H GLY 121 - QG2 ILE 400 far 5 99 5 - 2.2-13.3 H VAL 104 - QG2 ILE 400 far 0 99 0 - 7.1-14.9 H ARG 124 - QG2 ILE 400 far 0 63 0 - 7.6-14.3 H ALA 115 - QG2 ILE 400 far 0 65 0 - 8.7-14.7 H ALA 115 - QG2 ILE 100 far 0 65 0 - 8.8-11.9 Violated in 18 structures by 0.65 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 4.40 A increased from 3.91 A): 1 out of 8 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.3-4.2 4.4=100 H GLN 101 - QG2 ILE 400 far 0 95 0 - 5.3-13.5 H GLY 127 - QG2 ILE 100 far 0 83 0 - 6.0-11.9 H GLN 59 - QG2 ILE 100 far 0 83 0 - 6.6-9.6 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.4-10.0 H ALA 116 - QG2 ILE 400 far 0 100 0 - 7.6-13.0 H GLN 59 - QG2 ILE 400 far 0 83 0 - 8.0-11.7 H GLY 127 - QG2 ILE 400 far 0 83 0 - 8.5-20.1 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 5.24 A increased from 4.41 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + QB ALA 115 OK 97 100 98 100 3.8-5.0 166/1688=77, 977/982=62, 2308/1687=57, ~8310=57...(20) QD2 LEU 62 + QB ALA 415 OK 23 100 28 82 5.0-7.6 8216/180=49, 8215/145=37, 1618/4.7=14, 3746/3742=11...(10) Violated in 1 structures by 0.00 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 94 1.6-5.1 3320=50, 165/1688=46, 8140/4.6=33, 148/1687=31...(12) QD1 LEU 96 - QB ALA 415 far 4 81 5 - 3.0-10.9 Violated in 1 structures by 0.06 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 3.61 A increased from 2.89 A): 1 out of 6 assignments used, quality = 0.60: QD2 LEU 89 + QB ALA 115 OK 60 65 100 91 2.2-3.7 1287/2.9=39, 979/982=39, 3744/3742=36, 1279/1689=21...(10) QD2 LEU 89 - QB ALA 415 far 0 65 0 - 5.0-12.7 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.1-7.7 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 7.0-9.2 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.3-11.4 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 8.1-13.0 Violated in 4 structures by 0.02 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.55 A increased from 3.16 A): 2 out of 18 assignments used, quality = 0.67: QD2 LEU 118 + QB ALA 115 OK 46 81 58 100 2.3-4.5 3937/2.1=49, ~3942=36, 3917/2.9=34, ~3888=28...(29) QQG VAL 104 + QB ALA 115 OK 39 78 98 51 1.8-3.9 3591/3320=24, 3580/1688=23, 3579/1687=9, 1.9/1684=6 HB3 LEU 96 - QB ALA 415 far 3 68 5 - 3.2-12.1 QQG VAL 104 - QB ALA 415 far 2 78 3 - 3.8-11.3 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 4.4-8.0 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 4.5-7.8 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.6-7.6 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 4.8-12.9 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.0-6.7 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 5.6-9.2 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.4-9.3 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.5-9.7 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 7.2-12.4 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 7.3-14.7 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 7.3-9.0 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.5-13.4 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.5-13.8 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.8-10.6 Violated in 1 structures by 0.00 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 1.9-3.2 2.3/3686=56, 3887/2.1=56, 2.3/1684=37, 2.3/1686=37...(18) HG LEU 89 - QB ALA 115 far 11 89 13 - 3.9-6.3 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 4.6-7.7 HG LEU 89 - QB ALA 415 far 0 89 0 - 4.9-16.4 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.5-11.7 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 6.6-10.1 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 7.2-16.4 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 7.5-18.7 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.7-8.9 HG3 ARG 103 - QB ALA 415 far 0 100 0 - 8.7-18.4 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.9-11.7 QB LEU 84 - QB ALA 115 far 0 99 0 - 8.9-11.2 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 10.0-12.1 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 16 assignments used, quality = 0.87: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.3-3.4 2.3/1682=60, 1283/2.9=53, 3686=48, 1.8/1684=39...(16) HG LEU 118 + QB ALA 115 OK 53 73 75 97 3.1-4.3 3888/2.1=43, 2.1/1681=35, ~3942=34, ~3937=34...(15) HB3 PRO 112 - QB ALA 115 far 15 100 15 - 3.8-4.9 HB2 LEU 93 - QB ALA 415 lone 4 83 30 17 1.8-16.0 ~3299=8, 158/180=5, 171/178=2, 3.0/1684=1 HB3 GLU 113 - QB ALA 415 lone 2 99 35 7 1.8-13.0 3.0/3840=5, 3827/1692=1, 1.8/1684=1 HB2 LEU 93 - QB ALA 115 far 0 83 0 - 4.1-5.9 QB ALA 61 - QB ALA 115 far 0 89 0 - 4.7-6.7 HG LEU 118 - QB ALA 415 far 0 73 0 - 5.2-14.3 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 5.6-15.9 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.2-7.1 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 6.4-12.0 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.5-9.4 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.1-10.2 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.6-9.4 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 8.5-18.0 HG LEU 122 - QB ALA 415 far 0 73 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.72 A increased from 3.50 A): 2 out of 13 assignments used, quality = 0.99: HB2 PRO 109 + QB ALA 115 OK 97 100 98 100 2.4-4.0 2.3/1682=68, 1.8/3686=65, 3704/2.9=54, ~1283=37...(19) HG LEU 93 + QB ALA 115 OK 50 100 68 74 2.2-5.6 2.1/3253=26, 3284/1687=19, ~3293=18, 3265/3320=18...(8) HG LEU 93 - QB ALA 415 far 15 100 15 - 2.9-16.2 HB VAL 104 - QB ALA 115 poor 14 60 50 46 2.2-5.7 1.9/1681=35, 3589/3320=16 HB2 GLU 113 - QB ALA 415 lone 3 78 38 9 2.0-13.6 3.0/3840=5, 1.8/1683=2, 4.0/1692=1 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 5.3-14.2 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.4-6.5 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.0-16.0 HB VAL 104 - QB ALA 415 far 0 60 0 - 6.1-15.0 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.7-9.6 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 7.2-18.2 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.0-11.4 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 9.2-17.1 Violated in 1 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.91 A increased from 3.47 A): 3 out of 21 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 100 100 100 100 3.5-4.3 1282/2.9=70, 5.0=46, 3857/1263=39, 3.4/1689=38...(19) HG2 PRO 109 + QB ALA 115 OK 97 97 100 100 2.0-3.6 1.8/1682=82, 2.3/3686=65, ~3887=46, 2.3/1686=45...(15) HB2 PRO 112 + QB ALA 115 OK 28 85 35 94 4.0-5.2 2.3/3742=58, ~3804=30, 8210/1678=29, 3793/1680=20...(13) QB GLU 114 - QB ALA 415 far 5 100 5 - 2.7-13.9 HB2 LEU 118 - QB ALA 115 far 5 100 5 - 4.4-6.4 QB GLN 59 - QB ALA 415 far 5 99 5 - 3.8-10.8 QG GLU 90 - QB ALA 415 far 2 76 3 - 3.2-16.2 QB GLN 105 - QB ALA 115 far 0 78 0 - 4.9-7.4 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 5.0-11.0 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.1-8.3 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 5.7-13.1 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.4-15.5 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.4-9.0 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.4-17.3 QB GLU 85 - QB ALA 115 far 0 99 0 - 6.8-9.4 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 7.5-17.0 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 7.6-14.4 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 8.6-18.1 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.8-11.2 QB GLU 85 - QB ALA 415 far 0 99 0 - 9.1-15.1 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.98 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.8-4.9 2.3/1682=96, 3674=90, 3.0/3686=82, 1.8/3671=68...(17) HD2 PRO 109 - QB ALA 415 far 0 93 0 - 8.4-18.0 Violated in 6 structures by 0.05 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.77: QD PHE 92 + QB ALA 115 OK 77 100 80 96 1.9-3.5 2.2/1688=65, 145=40, 148/1679=23, 3200/1680=19...(18) H LEU 96 - QB ALA 415 far 5 95 5 - 3.4-13.2 H LEU 96 - QB ALA 115 far 2 95 3 - 4.1-8.5 HE22 GLN 107 - QB ALA 115 far 2 78 3 - 2.9-8.2 HE22 GLN 59 - QB ALA 415 far 0 99 0 - 4.4-13.6 QD PHE 92 - QB ALA 415 far 0 100 0 - 5.0-9.8 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 6.8-8.9 H PHE 50 - QB ALA 115 far 0 65 0 - 8.8-14.5 HE22 GLN 107 - QB ALA 415 far 0 78 0 - 8.8-17.8 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 = 0.79: QE PHE 92 + QB ALA 115 OK 79 100 80 99 1.3-3.4 2.2/1687=70, 180=64, 165/1679=38, 964/982=31...(17) QE PHE 92 - QB ALA 415 far 0 100 0 - 5.5-9.2 QD PHE 50 - QB ALA 115 far 0 71 0 - 7.0-10.4 HD2 HIS 51 - QB ALA 115 far 0 96 0 - 7.8-14.5 QD PHE 50 - QB ALA 415 far 0 71 0 - 8.7-13.4 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 7 assignments used, quality = 0.97: H GLU 114 + QB ALA 115 OK 97 97 100 100 3.6-4.2 534/2.9=80, 1277/5.0=47, 1279/1680=43, 5.7=40...(22) H LEU 118 + QB ALA 115 OK 28 92 33 93 4.4-5.2 574/1295=46, 586/2.1=40, 1304/6.2=28, 4.8/1681=25...(12) H GLU 114 - QB ALA 415 far 10 97 10 - 1.8-13.6 H LEU 118 - QB ALA 415 far 0 92 0 - 4.9-13.6 H ALA 61 - QB ALA 115 far 0 60 0 - 7.1-8.7 H ALA 61 - QB ALA 415 far 0 60 0 - 7.2-11.1 H ARG 123 - QB ALA 115 far 0 93 0 - 8.8-11.3 Violated in 2 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 - 3.8-13.8 H VAL 104 - QB ALA 115 far 0 97 0 - 5.0-7.5 H GLY 121 - QB ALA 115 far 0 97 0 - 6.6-8.8 H GLY 121 - QB ALA 415 far 0 97 0 - 6.8-14.6 H VAL 104 - QB ALA 415 far 0 97 0 - 6.9-16.7 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 2.1-2.8 982=100, 565/2.9=57, 533/1295=32, 979/1680=31...(19) H ALA 116 - QB ALA 415 far 0 100 0 - 4.1-11.5 H GLN 101 - QB ALA 415 far 0 99 0 - 5.5-15.0 H LEU 89 - QB ALA 115 far 0 100 0 - 5.7-7.8 H GLN 59 - QB ALA 115 far 0 95 0 - 6.0-7.4 H GLN 101 - QB ALA 115 far 0 99 0 - 6.2-9.5 H GLN 59 - QB ALA 415 far 0 95 0 - 6.6-11.0 H LEU 89 - QB ALA 415 far 0 100 0 - 7.1-14.2 Violated in 1 structures by 0.01 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 5.27 A increased from 4.96 A): 2 out of 6 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.2-5.1 543/2.9=82, 3.5/3742=68, 544/982=67, 536/1689=58...(20) H GLY 110 + QB ALA 115 OK 90 90 100 100 2.8-5.5 4.0/3686=75, 537/1263=67, 5.0/1682=65, 540/2.9=59...(14) H GLU 113 - QB ALA 415 poor 10 99 38 27 4.2-13.1 3818/3840=9, 1275/1678=9, 1270=5, 1274/2272=3...(7) H VAL 88 - QB ALA 415 far 0 71 0 - 7.8-14.5 H GLY 110 - QB ALA 415 far 0 90 0 - 8.0-18.0 H VAL 88 - QB ALA 115 far 0 71 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.77 A increased from 3.81 A): 2 out of 17 assignments used, quality = 1.00: H ALA 116 + QB ALA 117 OK 100 100 100 100 3.7-4.5 533/1695=95, 5.8=56, ~1624=49, 1662/4.5=47...(15) H GLN 59 + QB ALA 117 OK 31 81 48 80 4.4-8.2 840/4.5=35, 831/2.1=19, 167/855=18, 165/849=18...(9) H ALA 116 - QB ALA 417 far 10 100 10 - 3.3-11.9 H GLN 59 - QB ALA 417 far 4 81 5 - 3.3-9.9 H LEU 89 - QB ALA 363 far 3 64 5 - 5.0-14.3 H ALA 116 - QB ALA 363 far 3 63 5 - 4.7-12.5 H GLN 101 - QB ALA 417 lone 1 93 23 5 1.6-17.6 2.9/3509=5 H GLN 59 - QB ALA 63 far 0 45 0 - 5.6-7.5 H LEU 68 - QB ALA 363 far 0 64 0 - 5.7-14.8 H LEU 68 - QB ALA 63 far 0 64 0 - 6.0-7.3 H ALA 116 - QB ALA 63 far 0 63 0 - 6.8-11.2 H GLN 59 - QB ALA 363 far 0 45 0 - 7.1-10.7 H LEU 89 - QB ALA 63 far 0 64 0 - 7.4-10.2 H LEU 89 - QB ALA 417 far 0 100 0 - 7.6-16.0 H LEU 89 - QB ALA 117 far 0 100 0 - 9.4-11.5 H GLN 101 - QB ALA 117 far 0 93 0 - 9.5-12.3 H GLY 127 - QB ALA 417 far 0 81 0 - 9.7-19.5 Violated in 0 structures by 0.00 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 13 assignments used, quality = 0.91: H LEU 118 + QB ALA 117 OK 91 97 98 96 1.9-2.9 1304=79, 574/1695=55, 3921/5.8=12, 531/6.1=11...(12) H LEU 118 - QB ALA 417 far 2 97 3 - 3.5-14.4 H GLU 114 - QB ALA 363 far 0 55 0 - 3.8-13.7 H GLU 114 - QB ALA 117 far 0 93 0 - 3.9-5.2 H GLU 114 - QB ALA 417 far 0 93 0 - 6.1-15.1 H GLU 114 - QB ALA 63 far 0 55 0 - 6.2-13.3 H GLU 85 - QB ALA 363 far 0 31 0 - 7.0-15.3 H LEU 118 - QB ALA 363 far 0 59 0 - 7.7-15.4 H LEU 118 - QB ALA 63 far 0 59 0 - 8.3-14.2 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.4-10.4 HE21 GLN 71 - QB ALA 363 far 0 46 0 - 9.1-17.1 H ALA 43 - QB ALA 363 far 0 54 0 - 9.2-22.6 H GLU 85 - QB ALA 63 far 0 31 0 - 9.7-13.3 Violated in 2 structures by 0.04 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 14 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 97 2.0-2.5 1296=91, 574/1694=37, 1294/4.5=18, 533/1693=12...(9) H ALA 117 - QB ALA 417 far 0 100 0 - 3.8-12.9 H GLY 94 - QB ALA 363 far 0 59 0 - 3.9-17.2 H ALA 61 - QB ALA 63 far 0 40 0 - 4.1-5.0 H ALA 61 - QB ALA 363 far 0 40 0 - 5.1-10.7 H ALA 117 - QB ALA 363 far 0 63 0 - 5.7-13.8 H ALA 61 - QB ALA 417 far 0 73 0 - 5.8-12.3 H GLY 94 - QB ALA 417 far 0 97 0 - 6.4-17.9 H ALA 117 - QB ALA 63 far 0 63 0 - 6.4-12.6 H ALA 61 - QB ALA 117 far 0 73 0 - 6.8-10.7 H GLU 90 - QB ALA 363 far 0 49 0 - 7.0-16.9 H GLU 90 - QB ALA 417 far 0 87 0 - 7.4-18.3 H GLY 94 - QB ALA 63 far 0 59 0 - 9.5-11.0 H GLU 90 - QB ALA 63 far 0 49 0 - 9.6-11.9 Violated in 1 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 = 0.46: HA GLU 113 + QB ALA 63 OK 27 87 48 66 3.7-11.6 3.9/3841=44, 3837/5.9=22, 3836/5.9=17, 391/2.9=5 HA GLU 113 + QB ALA 117 OK 26 49 60 86 3.8-4.9 575/2.9=62, 3842/4.5=42, 3824/5.8=20, 5.4/2062=15 HA ARG 48 - QB ALA 363 poor 13 87 45 34 1.7-18.4 5.3/1974=33 HA VAL 104 - QB ALA 417 poor 11 48 23 - 4.1-16.3 HD3 PRO 112 - QB ALA 363 far 5 97 5 - 3.6-14.3 HA GLU 113 - QB ALA 363 far 4 87 5 - 2.1-11.5 HD3 PRO 58 - QB ALA 417 far 2 64 3 - 3.6-10.5 HD2 PRO 97 - QB ALA 417 far 2 64 3 - 4.2-15.6 HD3 PRO 98 - QB ALA 417 far 1 48 3 - 3.8-19.7 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 5.3-9.4 HA ARG 66 - QB ALA 363 far 0 90 0 - 5.5-11.8 HA GLU 113 - QB ALA 417 far 0 49 0 - 5.7-13.5 HA2 GLY 110 - QB ALA 417 far 0 64 0 - 5.8-19.4 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.0-8.5 HA3 GLY 94 - QB ALA 417 far 0 33 0 - 6.1-19.1 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 6.1-18.7 HA GLU 54 - QB ALA 417 far 0 54 0 - 6.3-15.6 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 6.4-15.2 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.4-7.7 QA GLY 128 - QB ALA 417 far 0 43 0 - 7.1-18.6 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 7.7-9.4 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 7.8-11.9 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 8.0-19.0 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.1-9.4 QA GLY 128 - QB ALA 117 far 0 43 0 - 8.1-17.5 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.2-10.3 HA GLU 81 - QB ALA 363 far 0 89 0 - 8.6-17.0 HA GLU 81 - QB ALA 63 far 0 89 0 - 9.0-16.8 HA GLU 54 - QB ALA 117 far 0 54 0 - 9.2-13.1 HD2 PRO 97 - QB ALA 363 far 0 100 0 - 9.2-16.5 HD3 PRO 58 - QB ALA 363 far 0 100 0 - 9.2-12.3 HD2 PRO 97 - QB ALA 117 far 0 64 0 - 9.3-11.5 HA ARG 48 - QB ALA 63 far 0 87 0 - 9.6-11.4 Violated in 19 structures by 1.10 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 15 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 99 1.8-3.0 911=88, 180/2.9=44, 2339/2326=25, 393/2.1=24...(15) H LEU 62 - QB ALA 63 far 0 92 0 - 3.8-4.5 H LEU 93 - QB ALA 363 far 0 100 0 - 4.6-16.2 H LEU 62 - QB ALA 363 far 0 92 0 - 4.8-9.6 H GLN 64 - QB ALA 363 far 0 99 0 - 5.3-11.4 H LEU 93 - QB ALA 417 far 0 64 0 - 5.4-16.6 H LEU 62 - QB ALA 417 far 0 54 0 - 6.3-11.9 H LEU 62 - QB ALA 117 far 0 54 0 - 6.4-10.4 H GLN 64 - QB ALA 417 far 0 62 0 - 7.5-15.1 H LEU 93 - QB ALA 63 far 0 100 0 - 7.7-11.0 H LEU 45 - QB ALA 363 far 0 73 0 - 7.9-21.9 H LEU 93 - QB ALA 117 far 0 64 0 - 8.1-10.9 HE1 HIS 51 - QB ALA 363 far 0 76 0 - 8.2-19.3 H GLN 64 - QB ALA 117 far 0 62 0 - 8.2-14.6 HE1 HIS 51 - QB ALA 417 far 0 41 0 - 9.0-19.1 Violated in 5 structures by 0.05 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 5.00 A increased from 4.00 A): 2 out of 8 assignments used, quality = 0.89: H LEU 65 + QB ALA 63 OK 81 81 100 100 3.8-5.1 181/1697=93, 934=80, 202/2.9=61, 5.3/2321=52...(18) H ARG 66 + QB ALA 63 OK 44 68 65 98 4.8-5.8 213/2.1=66, 4.6/934=52, 208/1697=44, 948/5.9=25...(11) H ARG 66 - QB ALA 363 far 2 68 3 - 4.6-11.8 H LEU 65 - QB ALA 363 lone 0 81 35 1 3.5-13.2 H LEU 65 - QB ALA 117 far 0 45 0 - 9.2-14.6 HE ARG 44 - QB ALA 363 far 0 89 0 - 9.3-22.2 H LEU 65 - QB ALA 417 far 0 45 0 - 9.4-16.2 H ARG 66 - QB ALA 117 far 0 36 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 17 assignments used, quality = 0.85: H ALA 63 + QB ALA 63 OK 67 73 100 91 2.0-2.4 2.9=73, 180/1697=30, 389/2225=15, 202/934=12...(10) H ALA 117 + QB ALA 117 OK 55 61 100 90 2.0-2.5 2.9=73, 574/3.6=30, 1294/4.5=19, 533/5.8=9...(9) H HIS 51 - QB ALA 363 far 0 65 0 - 3.7-17.9 H ALA 117 - QB ALA 417 far 0 61 0 - 3.8-12.9 H GLY 94 - QB ALA 363 far 0 76 0 - 3.9-17.2 H ALA 63 - QB ALA 363 far 0 73 0 - 5.6-9.7 H ALA 117 - QB ALA 363 far 0 99 0 - 5.7-13.8 H ALA 63 - QB ALA 117 far 0 40 0 - 6.0-12.5 H GLY 94 - QB ALA 417 far 0 41 0 - 6.4-17.9 H ALA 117 - QB ALA 63 far 0 99 0 - 6.4-12.6 H GLU 90 - QB ALA 363 far 0 100 0 - 7.0-16.9 H GLU 90 - QB ALA 417 far 0 63 0 - 7.4-18.3 H HIS 51 - QB ALA 63 far 0 65 0 - 7.4-10.0 H ALA 63 - QB ALA 417 far 0 40 0 - 7.5-13.7 H HIS 51 - QB ALA 417 far 0 35 0 - 8.4-19.6 H GLY 94 - QB ALA 63 far 0 76 0 - 9.5-11.0 H GLU 90 - QB ALA 63 far 0 100 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.5-3.0 817=97, 153/2.9=49, 3.0/2106=42, 814/2077=37...(11) H THR 56 - QB ALA 355 far 0 100 0 - 8.1-17.0 H HIS 51 - QB ALA 55 far 0 99 0 - 8.1-9.7 H HIS 51 - QB ALA 355 far 0 99 0 - 8.4-19.5 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 2.0-2.3 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.2-4.5 H GLU 53 - QB ALA 55 far 0 65 0 - 4.3-5.4 H GLU 54 - QB ALA 355 far 0 90 0 - 4.9-16.3 H ALA 55 - QB ALA 355 far 0 81 0 - 6.6-17.2 H GLU 53 - QB ALA 355 far 0 65 0 - 6.7-17.1 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.54 A): 1 out of 8 assignments used, quality = 0.88: HB2 GLU 53 + QB ALA 55 OK 88 97 100 91 2.6-3.5 2.5/1710=62, 2096/1707=31, ~810=26, 2082/5.2=21...(10) HB2 GLU 53 - QB ALA 355 far 0 97 0 - 5.5-18.2 QB ARG 123 - QB ALA 55 far 0 97 0 - 5.8-11.1 QB ARG 123 - QB ALA 355 far 0 97 0 - 7.7-16.2 HG LEU 122 - QB ALA 355 far 0 60 0 - 8.0-20.2 HG LEU 118 - QB ALA 355 far 0 60 0 - 8.4-19.4 HB3 PRO 98 - QB ALA 355 far 0 71 0 - 8.6-22.1 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 8.7-18.1 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.96: QG GLU 53 + QB ALA 55 OK 96 99 98 99 1.9-3.2 2077=90, 2.5/1709=60, 2091/3.6=38, 2078/5.2=25...(13) QG GLU 53 - QB ALA 355 far 0 99 0 - 6.4-16.5 HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.5-7.5 HB2 LEU 118 - QB ALA 355 far 0 73 0 - 8.3-20.6 HB2 GLU 60 - QB ALA 355 far 0 85 0 - 9.8-15.2 Violated in 0 structures by 0.00 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 2.3-4.9 8295=82, 2.1/1712=77, 281/278=70, 2370/2008=40...(18) QD2 LEU 65 - QB ALA 395 far 15 99 15 - 4.1-7.2 Violated in 2 structures by 0.08 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.51: QD1 LEU 65 + QB ALA 95 OK 51 98 53 99 3.0-5.7 2.1/1711=65, 284/278=61, 3230/3232=46, 8283=39...(15) QD1 LEU 65 - QB ALA 395 far 10 98 10 - 3.2-7.4 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 5.7-8.0 QD2 LEU 89 - QB ALA 395 far 0 71 0 - 5.9-10.2 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 8.3-10.8 QD1 LEU 87 - QB ALA 395 far 0 76 0 - 8.6-11.4 Violated in 3 structures by 0.14 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 1.4-2.2 791/1727=53, 2.1/246=44, 2059=42, 2.5/1717=29...(17) QB TYR 52 + QB ALA 395 OK 38 100 43 90 2.1-7.9 2059=69, 2060/5.5=24, 2.1/246=22, 2.5/1717=12...(10) HB2 ASP 120 - QB ALA 395 far 0 92 0 - 5.4-13.9 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 7.0-10.4 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 = 0.36: HB2 PHE 50 + QB ALA 95 OK 36 97 38 100 4.6-6.9 2.5/278=95, 1.8/2008=77, 2012=60, 2014/1711=55...(13) HB2 PHE 50 - QB ALA 395 far 0 97 0 - 5.9-11.6 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 7.2-11.1 HB2 PHE 47 - QB ALA 395 far 0 100 0 - 9.6-14.3 QD ARG 103 - QB ALA 95 far 0 68 0 - 9.7-12.3 Violated in 19 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 16 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 61 81 78 97 4.9-6.2 6.4=54, 789/1727=53, 3413/5.7=41, 3426/246=28...(9) HA LEU 62 + QB ALA 95 OK 41 90 50 91 3.4-8.2 2368/1712=58, 2369/1711=54, 4.9/3310=24, 3.0/1726=12...(8) HD3 PRO 58 + QB ALA 395 OK 34 87 48 83 3.4-12.0 8242/5.9=41, 3341/4.8=17, 2162/3.6=15, 1751/5.5=12...(16) HA3 GLY 94 - QB ALA 395 poor 16 98 43 37 2.5-13.3 3.4/8163=11, 8.4/3311=8, 2.9/1177=7, 112/160=4...(9) HA LEU 62 - QB ALA 395 poor 11 90 35 36 3.5-10.5 2369/8295=8, 2368/8283=7, 4.9/3310=7, 3.0/1726=7...(8) HD2 PRO 97 - QB ALA 395 far 4 81 5 - 5.5-10.9 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 6.1-8.2 HA GLU 113 - QB ALA 395 far 0 100 0 - 6.3-13.1 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 7.1-12.3 HA GLU 113 - QB ALA 95 far 0 100 0 - 7.5-10.7 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 8.0-13.3 HA ARG 66 - QB ALA 95 far 0 100 0 - 8.2-11.9 HA VAL 104 - QB ALA 95 far 0 100 0 - 8.5-12.4 HA VAL 104 - QB ALA 395 far 0 100 0 - 8.6-14.6 HA ARG 66 - QB ALA 395 far 0 100 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 4.05 A increased from 3.60 A): 1 out of 7 assignments used, quality = 0.62: HA PHE 92 + QB ALA 95 OK 62 63 100 99 1.9-4.1 3232=61, 8288/1712=53, 3.0/1728=37, 5.3/3274=31...(20) HA PHE 92 - QB ALA 395 far 3 63 5 - 3.0-9.4 HA GLU 90 - QB ALA 395 far 0 89 0 - 7.3-14.3 HA GLU 90 - QB ALA 95 far 0 89 0 - 7.8-9.1 HA ILE 100 - QB ALA 95 far 0 97 0 - 8.9-11.3 HA ILE 100 - QB ALA 395 far 0 97 0 - 9.4-14.3 HB3 SER 111 - QB ALA 95 far 0 65 0 - 10.0-14.5 Violated in 1 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.79 A increased from 4.26 A): 2 out of 11 assignments used, quality = 0.78: HA TYR 52 + QB ALA 95 OK 70 73 95 100 3.1-4.4 2.9/1727=85, 2.5/1713=65, 3.7/246=48, 5.3/1718=45...(11) HA TYR 52 + QB ALA 395 OK 28 73 43 91 3.6-10.6 2.5/2059=82, 3.7/246=24, 2071/267=15, ~1114=12 HA PHE 50 - QB ALA 95 poor 18 90 20 - 5.0-6.9 HA ALA 63 - QB ALA 395 far 0 73 0 - 5.6-14.1 HA GLN 64 - QB ALA 395 far 0 100 0 - 6.4-14.1 HA ALA 63 - QB ALA 95 far 0 73 0 - 6.6-11.1 HA GLN 64 - QB ALA 95 far 0 100 0 - 6.6-10.9 HA PHE 50 - QB ALA 395 far 0 90 0 - 7.6-13.3 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 8.0-12.8 HD2 PRO 112 - QB ALA 395 far 0 99 0 - 8.5-14.3 HA ALA 102 - QB ALA 95 far 0 99 0 - 8.9-12.2 Violated in 0 structures by 0.00 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 = 0.89: HA HIS 51 + QB ALA 95 OK 89 100 90 100 3.2-3.9 151/1727=72, 3.0/2051=48, 3.0/787=44, 3.0/2046=43...(13) HA HIS 51 - QB ALA 395 far 0 100 0 - 5.9-11.8 Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.63: HE22 GLN 91 + QB ALA 95 OK 63 99 68 94 2.3-4.9 1.7/1720=49, 446/1111=44, ~447=35, 1162=31...(8) HE22 GLN 91 - QB ALA 395 far 17 99 18 - 2.9-10.0 Violated in 11 structures by 0.20 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 5.03 A increased from 4.02 A): 1 out of 6 assignments used, quality = 0.64: HE21 GLN 91 + QB ALA 95 OK 64 65 98 100 2.0-4.8 1.7/1719=97, 447/1111=73, 1064=51, ~446=50...(10) HE22 GLN 101 - QB ALA 95 far 9 93 10 - 5.1-6.9 HE22 GLN 101 - QB ALA 395 far 5 93 5 - 5.6-13.9 HE21 GLN 91 - QB ALA 395 lone 4 65 40 16 3.7-10.6 447/8163=8, 1.7/1162=3, 433/1177=3, 1064=1 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 6.3-10.0 HE22 GLN 105 - QB ALA 395 far 0 100 0 - 7.3-13.6 Violated in 0 structures by 0.00 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.69 A increased from 3.48 A): 2 out of 6 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 98 98 100 100 1.4-3.7 3.6=100 QD PHE 92 + QB ALA 95 OK 50 68 75 97 2.6-4.6 3.7/1716=42, 2395/1712=39, 2402/1711=34, 2.2/160=27...(21) H LEU 96 - QB ALA 395 far 10 98 10 - 2.9-10.0 HE22 GLN 59 - QB ALA 395 far 7 57 13 - 2.3-12.7 QD PHE 92 - QB ALA 395 far 7 68 10 - 2.5-6.8 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 6.1-9.4 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 = 0.94: QD PHE 50 + QB ALA 95 OK 92 100 93 100 1.7-4.6 278=97, 2.2/1723=55, 284/1712=51, 281/1711=50...(19) QE PHE 92 + QB ALA 95 OK 23 78 33 91 3.0-5.7 5.6/1716=27, 2.2/1721=25, 160=24, 3354/5.7=24...(16) QE PHE 92 - QB ALA 395 far 8 78 10 - 1.1-7.5 HD2 HIS 51 - QB ALA 95 far 5 97 5 - 4.2-6.4 QD PHE 50 - QB ALA 395 far 0 100 0 - 4.7-9.5 HD2 HIS 51 - QB ALA 395 far 0 97 0 - 6.5-12.5 Violated in 1 structures by 0.00 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.86: QE PHE 50 + QB ALA 95 OK 82 89 93 100 1.7-4.5 2.2/278=85, 267=60, 272/1711=36, 4.4/1714=33...(14) QE PHE 50 + QB ALA 395 OK 22 89 43 58 2.8-8.3 262/2059=32, 267=28, 2071/8166=8, 1667/3310=4 Violated in 1 structures by 0.03 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 2.0-2.5 2.9=100 HE21 GLN 59 - QB ALA 395 far 12 97 13 - 2.3-12.2 HE21 GLN 64 - QB ALA 395 far 11 73 15 - 3.0-13.6 H ALA 95 - QB ALA 395 far 5 93 5 - 3.0-10.8 H GLY 57 - QB ALA 395 far 2 96 3 - 3.5-12.4 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 4.3-9.6 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.5-6.0 H GLY 57 - QB ALA 95 far 0 96 0 - 5.3-8.0 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 5.7-12.7 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 6.1-9.1 H LEU 122 - QB ALA 395 far 0 89 0 - 8.9-16.0 H PHE 47 - QB ALA 95 far 0 78 0 - 9.1-11.8 H LEU 122 - QB ALA 95 far 0 89 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.33 A increased from 4.07 A): 2 out of 8 assignments used, quality = 0.98: H GLY 94 + QB ALA 95 OK 97 99 98 100 3.5-4.5 1177=88, 431/1111=82, 3.6/3274=56, 434/2.1=51...(20) H ALA 61 + QB ALA 95 OK 28 81 53 67 2.7-6.0 2.9/3310=28, 5.0/8172=28, 869/278=13, 870/246=9...(9) H ALA 61 - QB ALA 395 poor 12 81 48 32 0.6-9.8 5.0/8172=11, 2.9/3310=8, 870/246=4, 4.5/1726=3...(9) H GLY 94 - QB ALA 395 poor 8 99 30 28 3.9-12.4 431/8163=8, 1177=8, 2.9/8167=4, 1181/5.5=3...(8) H ALA 117 - QB ALA 395 far 0 99 0 - 5.7-13.2 H ALA 117 - QB ALA 95 far 0 99 0 - 7.3-10.4 H GLU 90 - QB ALA 95 far 0 81 0 - 8.0-9.0 H GLU 90 - QB ALA 395 far 0 81 0 - 8.6-13.0 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 = 0.97: H LEU 93 + QB ALA 95 OK 93 96 98 100 4.5-5.9 2.9/3274=89, 3.6/1716=85, 438/1177=71, 439/2.9=64...(20) H LEU 62 + QB ALA 95 OK 35 68 58 90 3.0-7.0 887/1712=37, 3.6/3310=34, 187/160=22, 8.3/8172=20...(12) H GLN 64 + QB ALA 95 OK 30 89 43 81 4.5-9.1 80/278=43, 7.7/1712=35, 7.7/1711=34, 8.4/3310=11...(6) H LEU 62 - QB ALA 395 poor 19 68 48 59 2.2-10.1 3242/3232=12, 3.6/3310=10, 8.3/8172=8, 422/1177=7...(14) H GLN 64 - QB ALA 395 lone 6 89 40 17 4.4-12.4 80/278=4, 7.7/8169=4, 8.4/3310=3, 2407/8295=2...(6) H LEU 93 - QB ALA 395 far 5 96 5 - 5.0-11.3 HE1 HIS 51 - QB ALA 95 far 2 96 3 - 6.1-8.7 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 7.7-14.2 Violated in 1 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.92: H TYR 52 + QB ALA 95 OK 92 100 93 100 2.6-3.5 792=99, 151/1718=43, 791/1713=38, 2.9/1717=27...(13) H TYR 52 - QB ALA 395 far 0 100 0 - 4.9-11.1 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 = 0.83: H PHE 92 + QB ALA 95 OK 83 98 85 100 4.2-5.8 3.0/1716=92, 1170/1712=84, 426/1111=69, 1171/1711=69...(16) H PHE 92 - QB ALA 395 far 5 98 5 - 5.1-10.5 Violated in 1 structures by 0.02 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.81 A increased from 3.38 A): 1 out of 10 assignments used, quality = 0.97: HB3 ARG 78 + QG2 VAL 77 OK 97 98 100 99 2.2-3.8 2776/2.1=59, 1026/1738=52, 1035/1036=34, 2.9/2817=33...(16) ?HB3 LEU 73 - QG2 VAL 77 poor 18 60 30 - 3.6-5.8 HG3 ARG 70 - QG2 VAL 377 far 15 98 15 - 3.9-15.5 HB3 LYS 80 - QG2 VAL 377 far 4 81 5 - 3.3-15.3 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 6.4-8.6 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 6.7-8.4 HB3 ARG 78 - QG2 VAL 377 far 0 98 0 - 7.2-11.2 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 7.9-10.7 HB3 LEU 68 - QG2 VAL 77 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 2 out of 14 assignments used, quality = 0.70: QE MET 83 + QG2 VAL 77 OK 56 73 100 76 1.6-2.6 1018/1737=35, 1025/1738=23, 1645/1729=20, 1034/1036=12...(12) HG2 ARG 78 + QG2 VAL 77 OK 32 85 43 89 1.5-5.9 2.9/1729=35, 2817=21, 4.9/1738=20, 1.8/2786=19...(16) QD LYS 80 - QG2 VAL 377 far 7 99 8 - 1.8-13.1 QE MET 83 - QG2 VAL 377 far 0 73 0 - 4.3-8.2 HG2 ARG 70 - QG2 VAL 377 far 0 100 0 - 4.4-14.2 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 4.8-7.7 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 5.4-8.0 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 5.5-8.0 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 5.8-10.9 HG2 ARG 78 - QG2 VAL 377 far 0 85 0 - 7.2-11.2 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 7.4-10.8 HB2 LEU 86 - QG2 VAL 377 far 0 92 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 10 assignments used, quality = 0.32: QB GLU 76 + QG2 VAL 77 OK 32 100 33 99 3.6-5.4 4.0/1737=47, ~2779=35, 2.5/8159=30, 3.1/1741=27...(21) QB GLU 76 - QG2 VAL 377 poor 19 100 43 44 2.4-9.5 3.1/1741=9, 2.5/1736=7, 2.5/8159=6, ~2770=6...(13) QG PRO 75 - QG2 VAL 377 poor 12 99 48 26 1.7-12.6 2.2/1735=6, 4.8/1741=6, 6.0/1736=4, 3.5/2694=3...(8) QB GLN 82 - QG2 VAL 77 far 0 99 0 - 4.6-8.6 QG PRO 75 - QG2 VAL 77 far 0 99 0 - 4.8-5.8 QB ARG 70 - QG2 VAL 377 far 0 93 0 - 4.9-13.1 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 5.6-7.6 HB2 GLU 81 - QG2 VAL 377 far 0 81 0 - 6.2-16.8 QB GLN 82 - QG2 VAL 377 far 0 99 0 - 8.8-13.4 HB2 GLU 81 - QG2 VAL 77 far 0 81 0 - 9.0-11.2 Violated in 20 structures by 1.75 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 4 95 28 17 2.5-4.9 4.2/1730=17 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 5.6-16.8 HB VAL 77 - QG2 VAL 377 far 0 90 0 - 5.9-9.3 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 6.8-11.2 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 8.2-10.1 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 8.9-11.8 HG3 GLU 41 - QG2 VAL 377 far 0 95 0 - 9.4-18.0 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 377 far 0 76 0 - 5.6-15.4 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 6.4-9.1 HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 7.4-9.8 HA CYS 69 + QG2 VAL 377 far 0 71 0 - 10.0-12.1 Violated in 20 structures by 2.50 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 - 8.7-13.4 Violated in 20 structures by 7.34 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 5.50 A increased from 4.93 A): 2 out of 6 assignments used, quality = 0.98: HD2 PRO 75 + QG2 VAL 77 OK 97 99 100 98 4.9-5.7 304/1737=65, 2706/1739=61, 310/1741=49, 3.6/2694=38...(8) HD2 PRO 75 + QG2 VAL 377 OK 29 99 53 55 2.7-13.7 2.2/1731=20, 310/1741=16, 7.1/1731=13, 7.2/1736=9...(7) HB3 SER 79 - QG2 VAL 77 far 15 97 15 - 5.7-7.4 HA GLN 71 - QG2 VAL 77 far 3 63 5 - 5.7-8.0 HB3 SER 79 - QG2 VAL 377 far 0 97 0 - 7.3-13.8 HA GLN 71 - QG2 VAL 377 far 0 63 0 - 7.5-13.6 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 4.3-5.2 3.6/1737=94, 5.7=83, 3.0/1741=60, 3.9/8159=55...(14) HA GLU 76 + QG2 VAL 377 OK 34 99 48 72 2.3-11.3 2.5/1731=29, 3.0/1741=20, ~2770=14, 3.9/8159=11...(10) HA GLU 67 - QG2 VAL 377 far 0 96 0 - 7.8-16.6 HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 8.0-9.5 HA LEU 86 - QG2 VAL 77 far 0 97 0 - 8.7-11.5 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 8.8-11.3 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 1.5-2.5 1028=51, 1016/2.1=43, 2763/2.1=43, 295/1738=41...(20) H VAL 77 - QG2 VAL 377 far 0 99 0 - 3.9-9.8 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 1.7-2.2 295/1737=57, 1027=56, 2764/2.1=49, 1024/2.1=47...(18) H LEU 84 - QG2 VAL 77 far 0 99 0 - 4.1-7.6 H ARG 78 - QG2 VAL 377 far 0 93 0 - 4.9-9.8 H LEU 84 - QG2 VAL 377 far 0 99 0 - 7.0-11.8 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 = 0.91: H ARG 74 + QG2 VAL 77 OK 91 98 100 93 2.8-4.6 1004=58, 1004/2.1=33, 2706/1735=30, 292/1741=29...(9) H ARG 74 - QG2 VAL 377 far 0 98 0 - 6.4-10.7 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 2.9-4.6 294/1737=88, 306/1738=62, 2770/2.1=50, 3.1/1731=42...(14) H GLU 76 + QG2 VAL 377 OK 33 100 48 69 2.3-11.6 3.1/1731=25, 2770/2.1=18, 3.0/1736=14, 1007=12...(9) 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 0 100 0 - 4.3-8.9 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 1 out of 12 assignments used, quality = 0.98: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 2.0-2.9 3.1=95, 3317/2.1=67, 3.0/931=30, 4.8/3327=20...(20) QG2 ILE 100 - QD2 LEU 96 far 5 97 5 - 3.5-4.9 QD1 LEU 118 - QD2 LEU 396 far 4 81 5 - 3.1-10.8 QD1 LEU 93 - QD2 LEU 396 far 2 73 3 - 3.6-12.4 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 3.9-10.9 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 3.9-9.5 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 4.3-7.1 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 4.7-9.0 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 5.1-7.8 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 5.9-7.2 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.5-10.5 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.97: QG1 VAL 119 + QD2 LEU 96 OK 97 100 98 100 1.4-3.3 3949=100, 3951/2.1=70, 2.1/1753=64, 3952/2.1=49...(15) QG1 VAL 119 - QD2 LEU 396 far 5 100 5 - 1.2-8.1 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.6-10.9 QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 11 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 27 98 40 70 2.6-6.0 244/252=35, 158/3349=19, 1602/2060=12, 171/183=11...(12) HG LEU 96 - QD2 LEU 396 far 0 97 0 - 4.0-9.4 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 5.4-7.6 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 6.4-11.0 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 6.5-10.4 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 7.4-13.9 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 8.1-12.4 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.0-14.0 HB2 ARG 124 - QD2 LEU 396 far 0 95 0 - 9.5-18.3 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 4 out of 11 assignments used, quality = 0.99: HB3 PRO 58 + QD2 LEU 96 OK 91 93 100 98 1.4-4.4 2140/1753=52, 2139/3949=42, 245/252=32, 2175/167=24...(26) HB2 GLN 101 + QD2 LEU 96 OK 70 100 70 100 1.9-6.1 4062/2.1=56, 3.0/1752=47, 4060=43, 3476/3469=42...(37) HG3 GLN 101 + QD2 LEU 96 OK 49 99 50 100 1.4-6.5 4092/2.1=65, ~3503=53, 4090/3.1=44, 3.8/1752=41...(34) HB3 PRO 97 + QD2 LEU 96 OK 20 68 30 100 3.9-6.5 3.0/3327=64, 3.0/3413=61, 2.3/1748=46, 2.3/3410=43...(18) HB3 PRO 58 - QD2 LEU 396 poor 19 93 25 80 2.7-7.0 ~8242=28, 3.0/1751=15, 8254/4.8=10, 2175/167=9...(21) HG3 GLN 101 - QD2 LEU 396 far 10 99 10 - 3.9-13.1 HB3 PRO 97 - QD2 LEU 396 far 3 68 5 - 3.8-11.4 HB2 GLN 101 - QD2 LEU 396 far 0 100 0 - 5.5-12.0 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.6-7.6 QB GLU 99 - QD2 LEU 396 far 0 92 0 - 7.3-12.6 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.2-14.6 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 2.3-5.1 2.3/3327=96, 2.3/3413=93, 1.8/3410=78, 3411=76...(18) HG2 PRO 97 - QD2 LEU 396 far 4 85 5 - 4.6-11.0 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.1-9.3 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 7.2-13.2 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 7.8-12.0 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.2-13.7 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 8.6-11.8 QG GLU 125 - QD2 LEU 396 far 0 100 0 - 8.7-16.9 Violated in 4 structures by 0.03 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 5.07 A increased from 4.27 A): 2 out of 4 assignments used, quality = 0.97: QB TYR 52 + QD2 LEU 96 OK 95 100 95 100 2.8-4.6 2060=100, 2.1/252=97, 3.9/240=63, ~251=57...(15) HB2 ASP 120 + QD2 LEU 96 OK 35 85 45 91 3.6-7.8 3957/1753=67, 6.7/3949=41, 6.6/3948=31, 6.8/3351=30 QB TYR 52 - QD2 LEU 396 far 10 100 10 - 4.8-7.0 HB2 ASP 120 - QD2 LEU 396 lone 0 85 30 1 2.7-12.0 Violated in 0 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.94 A increased from 3.71 A): 3 out of 16 assignments used, quality = 0.98: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.0-4.2 3413=79, 1.8/3327=74, 2731/3472=50, 4.8/1743=44...(23) HD3 PRO 58 + QD2 LEU 96 OK 49 97 58 88 3.1-5.6 2156/1753=28, 3.0/8178=26, 1.8/931=19, 2161/252=19...(21) HD3 PRO 58 + QD2 LEU 396 OK 45 97 53 89 1.4-10.1 8242/3.1=51, 3341/4.1=12, 2156/1753=9, 1.8/931=8...(30) HA3 GLY 94 - QD2 LEU 396 poor 13 90 38 39 1.5-13.1 4.9/3311=11, 3.4/1112=8, 6.5/1189=4, ~3330=3...(13) HA GLU 54 - QD2 LEU 96 far 5 65 8 - 4.3-7.2 HD2 PRO 97 - QD2 LEU 396 far 5 93 5 - 2.1-9.3 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.3-7.4 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 5.5-11.4 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.0-7.5 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 6.2-12.1 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 6.5-10.2 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 6.5-9.5 HA VAL 104 - QD2 LEU 396 far 0 99 0 - 7.0-13.4 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.1-12.7 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 8.3-11.2 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.9-4.7 3500/2.1=95, 3502=82, 3509/3.1=61, 2.9/1141=55...(31) HA GLN 101 - QD2 LEU 396 far 0 99 0 - 6.1-12.2 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 1.4-3.6 3949/2.1=71, 2.1/1754=66, 2.1/3956=42, ~3951=40...(24) QD2 LEU 96 - QG2 VAL 419 poor 20 100 20 - 1.2-7.0 Violated in 2 structures by 0.02 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + QG2 VAL 119 OK 90 95 95 100 1.6-3.6 2.1/1753=68, 3319/2.1=67, 2.1/3956=43, ~3949=40...(22) QD1 LEU 96 - QG2 VAL 419 far 7 95 8 - 3.2-8.8 Violated in 3 structures by 0.19 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 12 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 88 100 93 95 0.9-3.5 2.3/1758=37, 2.3/2140=33, 2.3/2131=32, 2.3/2145=25...(15) HG2 PRO 97 - QG2 VAL 119 far 11 87 13 - 2.4-6.4 HG2 PRO 58 - QG2 VAL 419 far 0 100 0 - 3.8-8.4 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 4.1-9.2 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 4.2-10.1 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 4.7-8.0 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 4.9-10.2 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 6.7-11.0 HG3 GLU 114 - QG2 VAL 419 far 0 100 0 - 8.0-13.8 HB2 LEU 89 - QG2 VAL 419 far 0 100 0 - 8.6-15.6 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 4.99 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.84: QD ARG 123 + QG2 VAL 119 OK 84 85 100 99 2.2-4.4 4025=84, 4027/1761=61, 4040/238=45, 4042/806=40...(7) QD ARG 123 - QG2 VAL 419 far 4 85 5 - 4.9-10.4 Violated in 2 structures by 0.02 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.3-3.2 3.2=100 HA VAL 119 - QG2 VAL 419 far 0 89 0 - 5.1-10.3 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 12 assignments used, quality = 0.51: HD3 PRO 58 + QG2 VAL 119 OK 51 93 55 99 1.9-4.9 1.8/2145=55, 3.0/2140=53, 3.0/2131=52, 2.3/1755=41...(14) HD2 PRO 97 - QG2 VAL 119 far 17 97 18 - 2.8-6.4 HD3 PRO 58 - QG2 VAL 419 far 7 93 8 - 2.5-9.6 HD2 PRO 97 - QG2 VAL 419 far 5 97 5 - 3.6-9.4 HA GLU 54 - QG2 VAL 119 far 0 100 0 - 4.6-7.1 HD3 PRO 98 - QG2 VAL 419 far 0 99 0 - 4.7-13.1 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 5.9-11.8 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 6.0-9.8 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 8.6-15.9 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.0-12.5 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 9.5-12.9 QA GLY 128 - QG2 VAL 419 far 0 98 0 - 9.7-21.1 Violated in 17 structures by 0.84 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.49 A increased from 4.00 A): 2 out of 8 assignments used, quality = 0.93: HA ALA 116 + QG2 VAL 119 OK 90 93 98 99 1.9-4.6 3959/2.1=63, 624/806=60, 2136/2131=45, 117/181=41...(12) HA ALA 115 + QG2 VAL 119 OK 27 68 48 83 3.6-7.2 3883/2.1=26, 3884/6.2=20, 8121/8191=19, 3.6/980=19...(11) HD2 PRO 98 - QG2 VAL 419 far 7 95 8 - 3.9-14.1 HA ALA 116 - QG2 VAL 419 far 2 93 3 - 4.6-8.3 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 5.9-11.4 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 6.8-10.6 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 8.1-14.4 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 8.2-11.4 Violated in 1 structures by 0.03 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 2 out of 9 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 119 OK 97 99 98 100 1.2-3.9 1.8/1758=81, 2145=70, 3.0/2140=60, 3.0/2131=59...(15) HA LEU 96 + QG2 VAL 119 OK 56 85 73 92 2.6-6.0 3.7/1753=60, 3.7/1754=60, 4.3/3956=40, 3345/2140=5...(7) HD2 PRO 58 - QG2 VAL 419 far 7 99 8 - 3.5-8.6 HA LEU 96 - QG2 VAL 419 far 6 85 8 - 3.2-9.9 HA TYR 52 - QG2 VAL 419 far 2 90 3 - 4.7-11.3 HA GLU 114 - QG2 VAL 419 far 0 100 0 - 5.5-11.9 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.3-8.7 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.4-8.3 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 9.6-14.1 Violated in 0 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 2.5-3.6 3.0/806=65, 4027/4025=55, 3.0/1488=46, 3.0/3957=46...(14) HA ASP 120 - QG2 VAL 419 far 4 89 5 - 3.8-10.8 HA GLU 125 - QG2 VAL 119 far 0 98 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 1 out of 6 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 - QG2 THR 56 far 0 100 0 - 3.4-5.2 HA ARG 123 - QG2 THR 56 far 0 92 0 - 6.0-13.3 HB THR 56 - QG2 THR 356 far 0 81 0 - 8.2-15.1 HB2 SER 111 - QG2 THR 356 far 0 100 0 - 8.2-17.6 HA ALA 61 - QG2 THR 356 far 0 100 0 - 8.2-12.3 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 11 assignments used, quality = 1.00: HA GLU 54 + QG2 THR 56 OK 100 100 100 100 4.4-5.3 2183/236=73, 821/827=73, 813/818=61, 2184/248=55...(15) HD3 PRO 58 + QG2 THR 56 OK 78 81 100 97 4.8-5.4 4.8/827=61, 859/865=50, 7.1/704=35, 7.4=32...(8) HD2 PRO 97 + QG2 THR 56 OK 33 87 53 72 4.1-6.9 3423/236=45, 3426/248=38, 3428/4.1=13, 711/1775=5 HD2 PRO 97 - QG2 THR 356 poor 15 87 25 71 4.7-13.1 2111/3.2=68, 3428/827=8, 3426/248=1 HD3 PRO 98 - QG2 THR 356 far 0 100 0 - 6.1-17.1 HD3 PRO 58 - QG2 THR 356 far 0 81 0 - 6.6-9.8 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 7.1-11.4 HA GLU 54 - QG2 THR 356 far 0 100 0 - 8.0-12.9 HA ARG 48 - QG2 THR 356 far 0 100 0 - 8.8-17.4 HA ARG 48 - QG2 THR 56 far 0 100 0 - 9.8-11.6 HD3 PRO 112 - QG2 THR 356 far 0 57 0 - 9.9-16.6 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 9 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.3-2.0 2229=72, 1.8/2231=68, 3.0/2233=52, 2105/2.1=52...(18) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.0-6.4 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 6.6-15.9 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 7.1-10.1 HG3 GLU 60 - QG2 THR 356 far 0 81 0 - 7.4-12.6 HB2 PRO 98 - QG2 THR 356 far 0 73 0 - 7.6-20.2 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 7.9-10.7 HG2 GLU 114 - QG2 THR 356 far 0 92 0 - 8.3-18.4 HB2 PRO 98 - QG2 THR 56 far 0 73 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 9 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 100 1.5-3.0 2078=71, 2103/2.1=37, 2.5/2081=36, 814/818=36...(18) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 1.5-3.2 1.8/2233=62, 2332/2.1=59, 2236=56, 3.0/1765=51...(18) QG GLU 53 - QG2 THR 356 far 0 100 0 - 6.5-13.8 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.6-7.9 HB2 GLU 60 - QG2 THR 356 far 0 76 0 - 6.7-11.4 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 8.8-17.2 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.2-10.9 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.3-12.5 QG GLU 90 - QG2 THR 356 far 0 98 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.73 A increased from 3.51 A): 2 out of 15 assignments used, quality = 0.99: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.5-3.7 2233=87, 1.8/2236=68, 3.0/1765=56, 3.0/2231=52...(19) HB2 GLU 53 + QG2 THR 56 OK 45 78 58 99 3.3-4.9 2.5/2078=58, 1.8/2081=46, 815/818=38, 2082=35...(19) QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.4-6.2 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 5.7-16.1 QB ARG 123 - QG2 THR 56 far 0 78 0 - 5.8-10.5 HB3 GLU 60 - QG2 THR 356 far 0 98 0 - 6.2-11.8 QB GLU 54 - QG2 THR 356 far 0 78 0 - 7.3-12.9 HB2 GLU 53 - QG2 THR 356 far 0 78 0 - 7.5-15.9 QB ARG 123 - QG2 THR 356 far 0 78 0 - 7.9-14.2 HB3 PRO 98 - QG2 THR 356 far 0 99 0 - 8.2-19.8 HG LEU 93 - QG2 THR 356 far 0 100 0 - 8.5-17.2 HB2 PRO 109 - QG2 THR 356 far 0 100 0 - 8.9-18.0 HG LEU 93 - QG2 THR 56 far 0 100 0 - 9.2-12.3 HB2 GLU 113 - QG2 THR 56 far 0 81 0 - 9.2-15.2 HB3 PRO 98 - QG2 THR 56 far 0 99 0 - 9.9-13.8 Violated in 2 structures by 0.01 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 4.50 A increased from 3.60 A): 1 out of 13 assignments used, quality = 0.76: QB ALA 61 + QG2 THR 56 OK 76 76 100 100 2.9-4.8 1600=71, 2.9/894=64, 244/248=62, 1607/2236=45...(11) HB3 GLU 113 - QG2 THR 356 far 2 100 3 - 4.6-15.4 QB ALA 61 - QG2 THR 356 far 0 76 0 - 5.7-9.2 HG LEU 118 - QG2 THR 356 far 0 87 0 - 7.3-15.7 HB3 GLU 113 - QG2 THR 56 far 0 100 0 - 7.9-15.1 HB2 LEU 93 - QG2 THR 356 far 0 93 0 - 8.6-17.8 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 8.9-14.3 HB2 ARG 124 - QG2 THR 56 far 0 85 0 - 9.0-16.6 HG LEU 122 - QG2 THR 56 far 0 87 0 - 9.7-14.2 HB3 GLU 125 - QG2 THR 56 far 0 85 0 - 9.7-18.0 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 9.7-11.4 HG LEU 122 - QG2 THR 356 far 0 87 0 - 9.8-16.7 QB ARG 46 - QG2 THR 56 far 0 99 0 - 9.8-12.8 Violated in 2 structures by 0.03 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + QG2 THR 56 OK 95 100 95 100 3.2-4.7 236=100, 2.2/248=78, ~44=62, 400/827=50...(17) QE TYR 52 - QG2 THR 356 far 7 100 8 - 5.2-10.1 Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.93 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 3.1-4.6 928=99, 1.7/1772=91, 923/1765=67, 925/2233=39...(6) HZ PHE 92 - QG2 THR 356 far 0 65 0 - 6.2-12.2 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 6.7-9.1 HE22 GLN 64 - QG2 THR 356 far 0 99 0 - 9.1-15.5 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 - 8.1-10.4 H ILE 100 + QG2 THR 356 far 0 90 0 - 8.6-16.3 QE PHE 47 + QG2 THR 356 far 0 76 0 - 9.2-14.9 QE PHE 47 + QG2 THR 56 far 0 76 0 - 9.5-11.1 Violated in 20 structures by 3.00 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 4.37 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 98 3.7-4.5 919=69, 1.7/928=68, 914/1765=49, 916/2233=37...(6) HE21 GLN 64 - QG2 THR 356 far 0 76 0 - 8.6-14.6 Violated in 4 structures by 0.03 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 2.2-2.9 4.0=78, 3.0/704=65, 2119/2.1=61, ~110=35...(16) H ALA 117 - QG2 THR 356 far 0 92 0 - 4.4-13.4 H HIS 51 - QG2 THR 56 far 0 83 0 - 4.8-6.3 H ALA 63 - QG2 THR 56 far 0 89 0 - 5.9-6.8 H HIS 51 - QG2 THR 356 far 0 83 0 - 5.9-15.4 H ALA 117 - QG2 THR 56 far 0 92 0 - 7.7-11.5 H THR 56 - QG2 THR 356 far 0 60 0 - 8.4-14.4 H ALA 63 - QG2 THR 356 far 0 89 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 2 out of 8 assignments used, quality = 0.74: H LEU 62 + QG2 THR 56 OK 59 90 65 100 4.9-6.5 3.6/1600=85, 173/894=77, 175/1776=60, 7.5/2233=35...(9) HE1 HIS 51 + QG2 THR 56 OK 38 78 58 85 5.2-6.2 260/2081=47, 2092/2078=42, 259/2082=34, 64/704=24 HE1 HIS 51 - QG2 THR 356 far 6 78 8 - 5.6-16.6 H GLN 64 - QG2 THR 56 far 2 99 3 - 6.1-7.2 H LEU 93 - QG2 THR 356 far 0 100 0 - 7.8-16.0 H LEU 93 - QG2 THR 56 far 0 100 0 - 8.4-10.5 H LEU 62 - QG2 THR 356 far 0 90 0 - 8.7-10.5 H GLN 64 - QG2 THR 356 far 0 99 0 - 9.5-13.4 Violated in 2 structures by 0.01 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 96 100 98 99 4.4-5.1 4.8/2078=54, 4.6/2081=46, 4.6/2082=45, 4.6/812=40...(13) H GLU 53 + QG2 THR 56 OK 94 95 100 99 1.4-2.7 801/2078=61, 4.0/2081=52, 4.0/2082=51, 150/248=48...(11) H GLU 53 - QG2 THR 356 far 0 95 0 - 6.4-14.0 H GLU 54 - QG2 THR 356 far 0 100 0 - 6.4-14.4 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 3.2-4.3 865=96, 2251/2233=66, 2250/2236=66, 172/894=59...(10) H GLU 60 - QG2 THR 356 far 0 99 0 - 6.0-10.4 Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 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 22 39 100 57 1.9-2.7 1915/2.1=11, 755/106=9, 237/4.1=8, 242/3.1=6...(19) QD1 LEU 73 - QD2 LEU 373 far 15 99 15 - 2.5-5.0 HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.7-7.6 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 5.9-10.2 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.1-8.6 HB3 ARG 44 - QD2 LEU 373 far 0 96 0 - 7.6-11.9 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 1.9-2.7 1894=78, 1895/2.1=75, 1896/2.1=74, 1911/3.1=68...(20) QD2 LEU 87 + QD2 LEU 73 OK 85 87 98 99 1.4-3.6 3134=55, ~3115=40, 2.1/3133=38, 2.1/3132=30...(32) QD2 LEU 87 + QD2 LEU 373 OK 50 87 58 100 2.3-4.9 8229/2.1=69, 8223/2.1=53, 8222=47, 2.1/8271=46...(23) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.6-8.8 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 6.7-9.9 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 7.8-11.6 HG LEU 65 - QD2 LEU 373 far 0 99 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.38: ?HB3 LEU 73 + QD2 LEU 73 OK 38 87 100 44 1.9-2.7 191/198=22, 998/1001=10, 853/2.1=10, 1920/2.1=5...(6) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 5.9-10.0 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 7.1-12.0 HB3 LEU 62 - QD2 LEU 373 far 0 93 0 - 7.6-13.2 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 3 out of 17 assignments used, quality = 0.98: QE MET 83 + QD2 LEU 73 OK 85 100 85 100 1.8-3.4 8122/2.1=80, 1635/2.1=71, 2937=71, 1636/3067=37...(26) QB LEU 84 + QD2 LEU 73 OK 83 87 95 100 2.1-3.5 2.3/3067=43, 8247/3.1=34, 2938=32, ~2997=25...(36) QB LEU 84 + QD2 LEU 373 OK 36 87 43 97 2.2-7.3 2.3/3067=51, ~8312=37, 2999/3065=29, 3117/8271=18...(25) HG2 ARG 70 - QD2 LEU 73 far 3 62 5 - 3.5-6.9 HG2 ARG 70 - QD2 LEU 373 far 3 62 5 - 3.6-12.5 HB2 LEU 86 - QD2 LEU 73 far 2 98 3 - 3.1-6.1 HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 4.6-12.2 QE MET 83 - QD2 LEU 373 far 0 100 0 - 4.6-7.9 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 4.9-6.7 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.7-8.0 HB3 ARG 74 - QD2 LEU 373 far 0 70 0 - 6.6-11.8 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 7.2-9.8 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 7.9-11.7 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 8.1-13.2 HB2 LEU 62 - QD2 LEU 373 far 0 81 0 - 9.1-14.3 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.3-11.6 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 4.20 A increased from 3.36 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 3.5-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 373 far 5 99 5 - 2.2-13.4 HD2 ARG 70 - QD2 LEU 73 far 2 99 3 - 3.0-8.3 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 6.3-9.5 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 8.7-11.7 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.90: HA MET 83 + QD2 LEU 73 OK 90 92 98 100 2.3-3.5 2973=91, 3062/3068=64, 3.0/2964=47, 3.0/1072=42...(23) HA MET 83 - QD2 LEU 373 far 0 92 0 - 5.4-10.3 HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 8.3-10.5 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): 1 out of 7 assignments used, quality = 0.65: HA LEU 86 + QD2 LEU 73 OK 65 89 73 100 5.2-6.3 4.0/3068=92, 3.0/1786=91, 2.9/3065=85, 3.6/1102=79...(13) HA GLU 67 - QD2 LEU 373 poor 12 99 23 55 5.0-13.2 138/198=54 HA GLU 67 - QD2 LEU 73 far 0 99 0 - 6.1-8.3 HA LEU 86 - QD2 LEU 373 far 0 89 0 - 6.7-11.5 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 7.5-8.9 HA GLU 76 - QD2 LEU 373 far 0 93 0 - 7.7-13.1 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 9.5-12.0 Violated in 17 structures by 0.28 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.68: H LEU 86 + QD2 LEU 73 OK 68 72 95 100 3.3-4.1 1101=73, 4.8/3068=49, 3.9/3065=46, 4.6/1102=38...(17) HD1 TRP 72 - QD2 LEU 73 far 2 96 3 - 4.3-6.8 HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 5.1-7.1 H LEU 86 - QD2 LEU 373 far 0 72 0 - 6.6-9.6 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 7.0-10.6 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.62 A increased from 4.35 A): 3 out of 10 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.1-4.5 198=85, 191/3.1=70, 2.5/207=56, 3081/3068=53...(26) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 1.7-4.1 2.5/198=62, 2.4/218=56, 4.3/211=55, 207=49...(27) H TRP 72 + QD2 LEU 73 OK 33 70 48 99 2.5-5.8 4.7/106=51, 1341=41, 291/1001=39, 5.7/211=38...(16) QE PHE 47 - QD2 LEU 73 poor 20 100 20 - 4.2-6.7 HZ2 TRP 72 - QD2 LEU 373 poor 16 99 25 66 3.5-10.8 1926/2.1=16, 198=15, 192/8222=15, 192/3134=10...(11) HH2 TRP 72 - QD2 LEU 373 poor 13 64 20 - 3.8-10.1 H GLU 67 - QD2 LEU 373 far 0 87 0 - 5.5-12.6 H TRP 72 - QD2 LEU 373 far 0 70 0 - 5.6-10.1 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 5.9-9.1 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.6-9.1 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 2.8-4.1 1102=100, 359/1101=72, 3082/3068=63, 1927/2.1=59...(17) H LEU 87 - QD2 LEU 373 far 2 100 3 - 5.3-8.7 H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.5-11.5 Violated in 0 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 1.6-4.3 106=99, 1928/2.1=89, 753/3.1=74, 1936/2.1=68...(25) H ARG 78 - QD2 LEU 73 far 0 59 0 - 5.3-6.8 H LEU 73 - QD2 LEU 373 far 0 99 0 - 5.6-8.9 H ARG 78 - QD2 LEU 373 far 0 59 0 - 7.9-10.6 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 3.0-4.6 5.0=100 H ARG 74 - QD2 LEU 373 far 2 99 3 - 4.5-9.6 H ARG 48 - QD2 LEU 73 far 0 87 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.42 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 3.6-5.9 262=95, 255/3.1=74, 2.8/198=73, 5.3/211=58...(23) HE1 TRP 72 - QD2 LEU 373 far 10 98 10 - 4.8-11.1 Violated in 1 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 94 100 100 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 2.2-3.0 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 - 5.1-17.8 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 5.6-10.0 H VAL 119 - QB ALA 102 far 0 43 0 - 8.2-10.2 HE21 GLN 71 - QB ALA 342 far 0 89 0 - 8.5-21.8 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 5.02 A increased from 4.01 A): 1 out of 7 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 100 4.1-4.5 457/2.9=89, 5.3=86, 3438/3448=56, 3531/5.6=51...(20) H GLY 127 - QB ALA 102 far 0 52 0 - 6.2-16.5 H GLY 127 - QB ALA 402 far 0 52 0 - 6.5-24.5 H ALA 116 - QB ALA 402 far 0 67 0 - 7.8-18.1 H LEU 68 - QB ALA 42 far 0 100 0 - 8.4-11.6 H GLN 101 - QB ALA 402 far 0 61 0 - 9.2-20.3 H GLN 59 - QB ALA 402 far 0 52 0 - 9.4-18.6 Violated in 0 structures by 0.00 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.3-3.1 242=97, 230/2.9=52, 3.0/3558=41, 3566/5.6=17...(18) H ILE 100 - QB ALA 102 far 0 100 0 - 4.5-5.4 H TRP 72 - QB ALA 42 far 0 47 0 - 7.0-8.6 H ILE 100 - QB ALA 402 far 0 100 0 - 7.7-19.6 QE PHE 47 - QB ALA 42 far 0 67 0 - 8.0-10.5 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.0-10.5 H ARG 103 - QB ALA 402 far 0 97 0 - 9.3-22.1 H GLU 67 - QB ALA 342 far 0 47 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 4 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.4-5.3 H GLY 106 - QB ALA 102 far 0 76 0 - 4.7-5.8 H GLY 106 - QB ALA 402 far 0 76 0 - 6.7-24.0 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 2 out of 12 assignments used, quality = 0.49: HB2 PRO 98 + QB ALA 102 OK 32 81 53 77 3.4-5.6 2.3/3448=56, ~3437=32, ~484=16, 5.5/440=5 QG GLN 105 + QB ALA 102 OK 25 78 33 99 4.1-5.2 1588/2.1=68, ~1587=52, ~496=39, ~1591=37...(11) HG2 GLN 101 - QB ALA 102 far 5 100 5 - 4.0-6.2 HB2 PRO 98 - QB ALA 402 far 0 81 0 - 6.4-23.8 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 7.6-12.2 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 7.8-16.7 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.0-15.6 HG2 GLU 114 - QB ALA 402 far 0 96 0 - 8.7-21.7 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 9.0-22.5 QG GLN 105 - QB ALA 402 far 0 78 0 - 9.6-21.3 HG2 GLN 101 - QB ALA 402 far 0 100 0 - 9.6-20.8 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.7-12.3 Violated in 5 structures by 0.07 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 13 assignments used, quality = 0.89: QD ARG 46 + QB ALA 42 OK 78 99 100 79 2.2-4.1 694/3.5=42, 1580/2.1=35, 1580/4.5=24, 712/6.0=14 QD ARG 103 + QB ALA 102 OK 47 66 75 95 2.5-5.7 3552/3558=60, 3560/242=47, 6.4=32, 729/6.2=26...(9) QD ARG 124 - QB ALA 402 far 1 38 3 - 3.4-22.6 QD ARG 103 - QB ALA 402 far 0 66 0 - 6.3-19.1 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 6.9-9.4 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.0-8.7 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 7.2-12.9 HD2 ARG 108 - QB ALA 402 far 0 42 0 - 7.6-27.3 HD2 ARG 70 - QB ALA 342 far 0 85 0 - 8.2-22.3 QD ARG 124 - QB ALA 102 far 0 38 0 - 8.4-14.4 HD3 PRO 97 - QB ALA 402 far 0 61 0 - 8.5-17.5 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.2-10.3 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 2 out of 7 assignments used, quality = 0.79: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-3.5 3.6=100 HG3 ARG 70 + HD3 ARG 344 OK 43 100 45 95 2.0-23.2 ~1819=60, 654/2.9=50, ~2598=36, ~2600=36...(9) ?HB3 LEU 73 - HD3 ARG 44 far 3 58 5 - 5.3-6.8 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 6.4-9.5 HB3 LEU 68 - HD3 ARG 344 far 0 92 0 - 6.8-19.5 QB ALA 63 - HD3 ARG 344 far 0 85 0 - 8.0-20.7 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 2.3-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 4 85 5 - 5.3-6.8 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 7.5-10.1 QD2 LEU 65 - HD3 ARG 344 far 0 85 0 - 8.5-14.6 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 6 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.2-4.0 3.6=100 QD1 LEU 73 - HD3 ARG 344 far 10 100 10 - 4.7-12.3 QD1 LEU 73 - HD3 ARG 44 far 10 100 10 - 5.0-8.1 ?HB3 LEU 73 - HD3 ARG 44 far 3 39 8 - 5.3-6.8 QD2 LEU 62 - HD3 ARG 344 far 0 99 0 - 9.4-15.1 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 2.2-2.9 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 25 60 48 88 1.7-22.8 ~1819=38, ~2600=32, ~654=27, 2598/2.9=26...(9) HD3 PRO 75 - HD3 ARG 344 far 5 92 5 - 4.6-22.3 QD ARG 74 - HD3 ARG 344 far 0 100 0 - 5.1-18.8 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 7.6-11.7 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 9.1-13.2 HD3 ARG 70 - HD3 ARG 44 far 0 60 0 - 9.5-14.1 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 5 92 5 - 4.1-9.9 HB2 CYS 69 - HD2 ARG 344 far 0 92 0 - 6.4-16.9 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 8.7-11.6 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 9.4-12.2 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 2.0-4.2 3.6=100 HG3 ARG 70 - HD2 ARG 344 far 17 100 18 - 3.1-24.6 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 5.4-9.5 HB3 LEU 68 - HD2 ARG 344 far 0 96 0 - 6.0-20.5 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 7.1-21.3 Violated in 3 structures by 0.01 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 0 87 0 - 5.9-8.6 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 6.5-12.2 QD2 LEU 62 - HB2 ARG 344 far 0 95 0 - 8.2-16.2 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 34 68 60 83 3.6-6.1 2643/3.8=35, 2633/5.8=30, 5.3/256=26, 1812/1.8=22...(8) QB PRO 40 - HB2 ARG 44 poor 19 100 33 58 4.3-7.0 1812/1.8=22, 1827/2.9=15, 251/256=14, 695/7.0=11...(6) HG2 GLN 64 - HB2 ARG 344 far 0 97 0 - 8.7-23.8 HB3 TRP 72 - HB2 ARG 344 far 0 68 0 - 8.8-19.7 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 6 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.0-4.2 3.6=100 HD3 ARG 70 - HB2 ARG 344 poor 10 63 33 50 3.0-23.0 2598/4.7=29, 1828/3.0=16, 1803/3.5=15 QD ARG 74 - HB2 ARG 344 far 0 100 0 - 6.5-19.5 HD3 PRO 75 - HB2 ARG 344 far 0 93 0 - 6.5-22.5 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 7.9-11.4 HD3 ARG 70 - HB2 ARG 44 far 0 63 0 - 9.1-13.4 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 3 assignments used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 1.8-4.1 1.8/1810=82, 4.1/1846=53, 4.1/745=49, 662/663=44...(11) HD3 ARG 66 - HA ARG 344 lone 0 99 25 1 2.8-21.7 HB3 PHE 47 - HA ARG 344 far 0 100 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.99 A increased from 4.70 A): 1 out of 4 assignments used, quality = 0.98: HB2 PHE 47 + HA ARG 44 OK 98 99 100 99 3.2-5.3 1.8/1809=79, 674/1846=55, 4.1/745=48, 7.0/663=31...(10) QD ARG 46 - HA ARG 44 far 11 71 15 - 5.3-6.7 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 6.9-11.2 HB2 PHE 47 - HA ARG 344 far 0 99 0 - 8.7-18.3 Violated in 4 structures by 0.03 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB3 ARG 44 poor 14 63 23 - 4.6-6.5 HB3 LEU 68 - HB3 ARG 44 far 2 89 3 - 4.6-8.5 HB3 LEU 68 - HB3 ARG 344 far 0 89 0 - 8.8-17.8 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 58 68 90 94 2.3-4.6 3.9/226=39, 2643/3.8=34, 2633/1825=30, 4.2/210=22...(14) QB PRO 40 + HB3 ARG 44 OK 57 100 85 67 3.6-5.5 1567/226=34, 1827/2.9=15, 251/261=12, 695/7.0=10...(7) HB3 TRP 72 - HB3 ARG 344 far 0 68 0 - 9.7-18.6 HG2 GLN 64 - HB3 ARG 344 far 0 97 0 - 9.8-22.2 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 2.2-4.0 3.6=100 HB2 CYS 69 - HB3 ARG 44 lone 6 92 35 18 2.2-8.3 200/206=11, 1149/3.0=7 HB2 CYS 69 - HB3 ARG 344 far 0 92 0 - 7.9-14.3 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 8.2-10.9 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 8.9-12.2 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 2.2-2.6 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.0-10.1 QD2 LEU 65 - HD2 ARG 344 far 0 99 0 - 7.6-15.0 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 2.3-3.0 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 12 assignments used, quality = 0.00: HB2 LEU 45 + HD2 ARG 44 far 10 97 10 - 4.5-5.5 HG2 ARG 70 + HD2 ARG 344 far 2 100 3 - 4.1-23.7 HB2 LEU 86 + HD2 ARG 44 far 0 85 0 - 6.0-12.2 QB LEU 84 + HD2 ARG 44 far 0 97 0 - 7.7-11.3 QE MET 83 + HD2 ARG 344 far 0 63 0 - 8.0-16.6 QB LEU 84 + HD2 ARG 344 far 0 97 0 - 8.7-16.1 QE MET 83 + HD2 ARG 44 far 0 63 0 - 9.0-11.4 HG LEU 89 + HD2 ARG 44 far 0 93 0 - 9.0-18.2 HG2 ARG 70 + HD2 ARG 44 far 0 100 0 - 9.2-13.7 QD LYS 80 + HD2 ARG 344 far 0 100 0 - 9.9-22.7 Violated in 19 structures by 0.49 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 1 out of 7 assignments used, quality = 0.33: QB ARG 70 + HD2 ARG 344 OK 33 100 43 79 1.9-20.2 ~654=33, ~2598=26, ~2600=26, ~1799=17...(9) QG PRO 75 - HD2 ARG 344 far 0 97 0 - 6.2-23.1 QB ARG 70 - HD2 ARG 44 far 0 100 0 - 8.0-11.9 QB GLU 76 - HD2 ARG 44 far 0 93 0 - 8.6-17.4 QB GLU 76 - HD2 ARG 344 far 0 93 0 - 8.9-20.8 HG LEU 93 - HD2 ARG 44 far 0 83 0 - 9.5-20.9 QG PRO 75 - HD2 ARG 44 far 0 97 0 - 9.6-15.1 Violated in 9 structures by 1.40 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 67 - HD3 ARG 344 poor 15 87 30 56 2.8-24.2 653/2.9=41, ~2478=18, ~2348=5, 5.2/1833=3 HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 8.0-10.7 HG3 GLU 85 - HD3 ARG 44 far 0 76 0 - 8.8-14.1 HB2 MET 83 - HD3 ARG 344 far 0 90 0 - 9.3-16.9 HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 9.4-16.8 Violated in 10 structures by 0.70 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 10 43 23 - 5.0-7.7 QD1 LEU 73 - HG3 ARG 44 far 4 73 5 - 4.8-8.9 QD1 LEU 73 - HG3 ARG 344 far 2 73 3 - 5.4-12.6 QD2 LEU 62 - HG3 ARG 344 far 0 85 0 - 10.0-16.6 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.4-11.5 QD2 LEU 65 - HG3 ARG 344 far 0 95 0 - 8.3-14.6 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 6 63 10 - 5.0-7.7 HB3 LEU 68 - HG3 ARG 44 far 2 89 3 - 5.2-9.6 HB3 LEU 68 - HG3 ARG 344 far 0 89 0 - 6.9-19.7 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.50 A increased from 5.22 A): 1 out of 9 assignments used, quality = 0.76: QB ALA 43 + HG3 ARG 44 OK 76 85 90 99 3.4-6.1 3.6/707=74, 1825/2.9=69, 6.6=59, 1629/4.0=31...(11) QG ARG 48 - HG3 ARG 44 poor 16 63 25 - 4.3-7.8 HG LEU 45 - HG3 ARG 44 poor 14 71 20 - 4.4-7.8 ?HB3 LEU 73 - HG3 ARG 44 poor 11 50 23 - 5.0-7.7 QG ARG 74 - HG3 ARG 344 far 7 100 8 - 5.4-19.8 QG ARG 66 - HG3 ARG 344 lone 2 100 28 6 2.8-18.8 2432/199=4 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 6.5-11.6 QB ALA 43 - HG3 ARG 344 far 0 85 0 - 7.4-18.2 Violated in 5 structures by 0.20 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 1 out of 11 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 3.7-4.7 716/3.8=81, 5.8=65, 1824/2.9=53, 1629/3.0=38...(15) QG ARG 48 - HB3 ARG 44 far 9 90 10 - 4.0-8.4 ?HB3 LEU 73 - HB3 ARG 44 lone 3 48 65 8 4.6-6.5 258/261=5, 125/210=2 HG LEU 45 - HB3 ARG 44 far 2 95 3 - 4.6-7.9 QG ARG 66 - HB3 ARG 344 lone 1 97 23 5 2.5-18.8 2432/195=1, 2432/206=1, 1824/3.0=1 QG ARG 74 - HB3 ARG 344 far 0 90 0 - 6.5-19.2 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 6.6-9.7 QB ALA 43 - HB3 ARG 344 far 0 99 0 - 8.3-16.7 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 9.4-12.8 QG ARG 48 - HB3 ARG 344 far 0 90 0 - 9.9-21.4 HG2 LYS 80 - HB3 ARG 344 far 0 83 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-2.9 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 5 92 5 - 3.9-9.2 HB2 CYS 69 - HG3 ARG 344 far 2 92 3 - 5.7-16.8 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 8.4-11.7 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.1-4.1 4.0=100 QB PRO 40 + HG3 ARG 44 OK 38 100 70 55 2.9-7.2 251/263=21, 1812/2.9=18, 1830/1.8=12, 695/7.7=8...(6) HB3 TRP 72 + HG3 ARG 44 OK 38 68 65 87 2.4-6.6 5.3/263=39, 6.5/199=34, 2643/4.9=28, 2633/6.6=23...(8) HB3 TRP 72 - HG3 ARG 344 far 0 68 0 - 7.8-19.0 HG2 GLN 64 - HG3 ARG 344 far 0 97 0 - 9.7-21.9 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 2.3-3.0 3.0=100 HD3 ARG 70 + HG3 ARG 344 OK 30 78 45 86 2.9-21.9 2598/4.0=41, ~1819=40, 2602/199=34, 1803/3.0=16...(7) HD3 PRO 75 - HG3 ARG 344 far 0 99 0 - 5.9-22.0 QD ARG 74 - HG3 ARG 344 far 0 98 0 - 6.3-18.4 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 6.4-11.1 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 8.9-14.2 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.1-3.7 4.0=100 QB PRO 40 - HG2 ARG 44 poor 19 100 43 46 2.6-7.2 1812/2.9=17, 1827/1.8=17, 695/7.7=8, 1807/2.9=8 HB3 TRP 72 - HG2 ARG 44 poor 16 68 35 69 3.6-6.8 2643/4.9=27, 2633/6.6=22, 1812/2.9=18, 1827/1.8=17...(6) HB3 TRP 72 - HG2 ARG 344 far 0 68 0 - 7.4-18.9 QB PRO 40 - HG2 ARG 344 far 0 100 0 - 9.8-18.7 HA ARG 44 - HG2 ARG 344 far 0 100 0 - 9.8-20.1 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 2.3-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 5.0-9.6 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 6.7-17.0 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.1-12.1 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 9.2-13.3 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 5 assignments used, quality = 0.63: HD1 TRP 72 + HD3 ARG 44 OK 63 68 93 100 1.9-6.2 2.6/1836=76, 648/2.9=64, 5.0/186=59, ~263=47...(9) HZ PHE 47 - HD3 ARG 44 far 13 76 18 - 5.0-8.7 H LEU 86 - HD3 ARG 44 far 0 95 0 - 7.4-12.1 HZ PHE 47 - HD3 ARG 344 far 0 76 0 - 9.7-17.8 HD1 TRP 72 - HD3 ARG 344 far 0 68 0 - 9.8-21.0 Violated in 18 structures by 0.23 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 5 assignments used, quality = 0.96: HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 2.7-4.0 186=84, 185/1.8=81, 199/3.0=66, ~184=60...(11) HH2 TRP 72 + HD3 ARG 44 OK 64 92 70 100 3.3-5.7 184/1.8=83, 2.5/186=76, ~185=62, ~199=46...(9) QE PHE 47 + HD3 ARG 44 OK 21 93 33 70 2.8-6.9 ~1837=48, 1838/1.8=16, ~303=12, 312=12 H GLU 67 - HD3 ARG 344 poor 12 100 28 45 4.3-21.3 5.2/1820=42, ~2348=4, 1838/1.8=2 QE PHE 47 - HD3 ARG 344 far 0 93 0 - 7.9-15.6 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 3.2-5.9 715/3.6=82, 5.8=79, 3.0/1149=67, 709/3.0=56...(12) H ARG 44 - HD3 ARG 344 far 0 71 0 - 9.8-22.5 Violated in 1 structures by 0.03 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 2.3-2.7 2.9=100 H LEU 65 - HD3 ARG 344 far 0 100 0 - 8.1-20.1 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 1.5-4.9 2.8/186=83, 253=76, 2.6/1832=72, ~185=69...(13) 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 = 0.54: QD PHE 47 + HD2 ARG 44 OK 54 99 93 59 3.4-6.1 303/3.0=21, 103/7.5=21, 2.2/1838=19, ~312=9 QD PHE 47 - HD2 ARG 344 far 0 99 0 - 6.7-17.7 Violated in 7 structures by 0.12 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.43 A increased from 5.11 A): 3 out of 6 assignments used, quality = 0.97: HZ2 TRP 72 + HD2 ARG 44 OK 85 87 98 100 4.3-5.3 186/1.8=81, 199/3.0=76, 2.5/184=74, 185=72...(11) HH2 TRP 72 + HD2 ARG 44 OK 62 92 68 100 4.4-6.0 2.5/185=78, 184=74, ~186=67, ~199=57...(7) QE PHE 47 + HD2 ARG 44 OK 49 93 63 85 3.6-6.4 2.2/1837=76, ~303=15, 1843/5.2=13, 312/1.8=12 H GLU 67 - HD2 ARG 344 lone 5 100 40 12 3.3-22.3 1833/1.8=6, ~2348=5 QE PHE 47 - HD2 ARG 344 far 0 93 0 - 7.8-17.0 H GLU 67 - HD2 ARG 44 far 0 100 0 - 9.9-13.8 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 3 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 2 60 3 - 5.7-20.7 H LEU 65 - HD2 ARG 344 far 0 87 0 - 7.0-20.8 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 2.2-4.0 4.6=100 H GLN 64 - HB2 ARG 344 far 0 100 0 - 7.8-22.6 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; 5.50 A increased from 5.19 A): 2 out of 3 assignments used, quality = 0.69: HD1 TRP 72 + HA ARG 44 OK 56 87 65 99 4.3-6.5 647/3.0=68, 1651/4.8=58, 226/3.0=49, 1832/5.2=48...(10) HZ PHE 47 + HA ARG 44 OK 29 92 35 91 4.2-7.1 5.8/1810=48, 5.8/1809=48, 2.2/1843=41, 8.2/1846=27 H LEU 86 - HA ARG 44 far 0 100 0 - 8.9-11.8 Violated in 1 structures by 0.00 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.50 A increased from 5.23 A): 2 out of 8 assignments used, quality = 0.94: QE PHE 47 + HA ARG 44 OK 85 97 90 97 2.4-5.5 4.4/1810=62, 4.4/1809=62, 6.5/1846=39, 6.3/745=38...(9) HZ2 TRP 72 + HA ARG 44 OK 59 99 60 99 4.4-7.0 199/4.0=75, 185/5.2=62, 186/5.2=56, 195/3.0=36...(9) H TRP 72 - HA ARG 44 poor 17 95 23 81 4.4-7.3 1652/4.8=66, 5.4/1842=31, 283/3.0=13, 3.9/230=5 H GLU 67 - HA ARG 344 lone 1 60 35 4 4.0-19.5 1833/5.3=2 H GLU 67 - HA ARG 44 far 0 60 0 - 7.6-10.5 H TRP 72 - HA ARG 344 far 0 95 0 - 8.2-17.6 HZ2 TRP 72 - HA ARG 344 far 0 99 0 - 8.6-18.2 QE PHE 47 - HA ARG 344 far 0 97 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.4-3.6 3.6=100 H GLN 64 - HA ARG 344 far 0 100 0 - 7.4-20.1 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 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 2.9-3.7 676=76, 397/663=73, 674/1810=67, 4.1/1809=62...(12) 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 3.4-4.7 663=99, 126/3.6=92, 127/3.0=83, 397/1846=64...(18) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.3-4.2 4.6=100 H GLN 64 - HB3 ARG 344 far 0 76 0 - 8.9-21.0 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.1 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 1.6-4.5 4.8=100 H GLN 64 - HG2 ARG 344 far 0 92 0 - 8.8-22.0 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 2 out of 11 assignments used, quality = 0.98: QD PHE 92 + HA LEU 62 OK 97 100 98 100 1.9-5.0 2308/779=56, 2395/2368=48, 107=46, 186/3.0=44...(20) QD PHE 92 + HA LEU 362 OK 27 100 35 77 4.7-8.4 147/779=25, 186/3.0=18, 4.5/428=17, 2298/3.7=15...(13) HE22 GLN 59 - HA LEU 362 far 5 99 5 - 4.9-12.5 HZ PHE 92 - HA LEU 62 far 2 63 3 - 5.3-8.7 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.0-9.8 H LEU 96 - HA LEU 62 far 0 92 0 - 6.1-10.3 H PHE 50 - HA LEU 45 far 0 52 0 - 6.3-7.9 H PHE 50 - HA LEU 362 far 0 71 0 - 6.6-17.3 H PHE 50 - HA LEU 62 far 0 71 0 - 7.3-11.0 HZ PHE 92 - HA LEU 362 far 0 63 0 - 7.5-11.2 H LEU 96 - HA LEU 362 far 0 92 0 - 7.6-15.9 Violated in 0 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 6 assignments used, quality = 0.99: 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 84 99 85 100 4.4-5.6 191/2.9=90, 198/4.1=61, ~255=48, ~259=35...(12) HZ2 TRP 72 - HA LEU 373 far 0 99 0 - 7.0-16.2 QE PHE 47 - HA LEU 73 far 0 97 0 - 8.0-9.5 H TRP 72 - HA LEU 373 far 0 96 0 - 8.0-14.2 H GLU 67 - HA LEU 373 far 0 57 0 - 8.8-19.1 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 73 - HA LEU 373 far 0 100 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 3.0-3.5 3.6=100 H ARG 74 - HA LEU 373 far 0 99 0 - 6.6-13.6 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 4 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.6-2.9 3.0=100 H LEU 118 - HA LEU 418 far 0 73 0 - 7.7-18.3 H GLU 114 - HA LEU 118 far 0 63 0 - 7.7-8.8 H GLU 114 - HA LEU 418 far 0 63 0 - 9.1-20.3 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 = 0.75: H GLY 121 + HA LEU 118 OK 75 78 100 96 3.0-3.7 619=77, 1320/4.5=27, 3909/3.0=23, 621/5.3=22...(12) H VAL 104 - HA LEU 418 far 2 78 3 - 3.6-19.6 H VAL 104 - HA LEU 118 far 0 78 0 - 6.2-8.3 H ALA 115 - HA LEU 118 far 0 100 0 - 6.8-7.7 H GLY 121 - HA LEU 418 far 0 78 0 - 7.3-16.1 H GLY 128 - HA LEU 118 far 0 100 0 - 8.0-17.8 H GLY 128 - HA LEU 418 far 0 100 0 - 8.2-25.5 Violated in 1 structures by 0.03 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 91 + HA GLN 91 OK 97 100 98 100 1.8-4.5 5.5=94, 1.7/1859=87, 446/1860=52, ~1155=38 HE22 GLN 91 - HA GLN 391 far 0 100 0 - 6.8-16.1 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 6 assignments used, quality = 0.80: HE21 GLN 91 + HA GLN 91 OK 80 81 100 99 2.1-5.5 5.5=81, 1.7/1858=75, 447/1860=50, ~1155=34...(7) HE21 GLN 91 - HA GLN 391 far 10 81 13 - 5.4-16.7 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 6.5-12.0 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 8.1-9.9 HE22 GLN 101 - HA GLN 391 far 0 83 0 - 9.6-22.5 HE22 GLN 105 - HA GLN 391 far 0 100 0 - 9.9-22.3 Violated in 1 structures by 0.03 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 6 assignments used, quality = 0.60: H ALA 95 + HA GLN 91 OK 60 100 60 100 4.5-6.1 3.4/3220=61, 426/3.6=57, 449/5.4=54, 431/1861=53...(11) H ALA 95 - HA GLN 391 far 5 100 5 - 5.3-18.1 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.5-10.3 HE21 GLN 59 - HA GLN 391 far 0 100 0 - 7.6-20.3 HE21 GLN 101 - HA GLN 391 far 0 100 0 - 9.1-21.2 H GLY 57 - HA GLN 391 far 0 100 0 - 9.5-21.5 Violated in 8 structures by 0.10 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.77 A increased from 4.24 A): 2 out of 7 assignments used, quality = 0.95: H GLY 94 + HA GLN 91 OK 92 100 93 99 3.2-4.3 2.9/3220=60, 430/3.6=60, 431/1860=57, 435=39...(14) H GLU 90 + HA GLN 91 OK 34 63 58 94 4.7-5.5 403/3.0=53, 6.4=42, ~1157=40, 406/3.6=35...(6) H ALA 61 - HA GLN 391 far 5 93 5 - 3.9-17.1 H GLU 90 - HA GLN 391 far 0 63 0 - 5.5-18.3 H GLY 94 - HA GLN 391 far 0 100 0 - 6.4-19.6 H ALA 117 - HA GLN 391 far 0 92 0 - 8.7-20.5 H ALA 61 - HA GLN 91 far 0 93 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.6-2.9 3.0=100 H GLN 91 - HA GLN 391 far 0 93 0 - 4.9-17.7 H ALA 115 - HA GLN 391 far 0 92 0 - 7.3-19.5 H ARG 70 - HA GLN 391 far 0 57 0 - 8.7-19.3 H VAL 119 - HA GLN 391 far 0 60 0 - 9.4-21.1 H ARG 70 - HA GLN 91 far 0 57 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.50 A increased from 5.27 A): 2 out of 7 assignments used, quality = 0.91: H LEU 93 + HA GLN 91 OK 87 92 95 100 4.1-5.1 421/3.6=82, 444/5.9=54, 6.9=51, 438/1861=51...(14) H LEU 62 + HA GLN 391 OK 26 100 38 70 2.0-16.6 3.0/3220=22, 186/6.1=14, 887/3219=13, 419/3.6=9...(13) H LEU 93 - HA GLN 391 far 16 92 18 - 5.1-18.0 H GLN 64 - HA GLN 391 poor 9 97 28 32 4.3-19.0 6.8/3220=11, 7.7/3219=10, 7.4/2289=4, 7.1/877=3...(7) H LEU 45 - HA GLN 91 far 0 99 0 - 7.9-16.1 H LEU 62 - HA GLN 91 far 0 100 0 - 8.3-10.8 H GLN 64 - HA GLN 91 far 0 97 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.97: QD PHE 92 + HA LEU 93 OK 93 93 100 100 1.8-3.6 440/2.9=66, 3289/881=64, 148/3332=48, ~444=43...(20) H LEU 96 + HA LEU 93 OK 49 100 50 97 3.4-6.7 3.6/3274=58, 1188/3332=54, 461=41, 4.9/3330=30...(9) HE22 GLN 59 - HA LEU 393 poor 10 87 38 31 2.6-18.5 3353/3332=9, ~439=6, 1.7/1865=6, 3360/3330=6...(7) QD PHE 92 - HA LEU 393 far 7 93 8 - 4.3-12.9 H LEU 96 - HA LEU 393 far 5 100 5 - 3.4-16.3 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 7.0-12.5 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 8 assignments used, quality = 0.98: H ALA 95 + HA LEU 93 OK 97 100 98 100 3.4-4.7 431/3.6=89, 2.9/3274=82, 439/2.9=60, 449/5.3=54...(20) HE21 GLN 101 + HA LEU 93 OK 29 100 33 89 3.4-7.5 455/5.3=59, 1201/3332=47, 1202/3260=25, 3361/3330=14...(6) HE21 GLN 59 - HA LEU 393 poor 14 100 38 37 2.3-17.4 439/3.0=11, 3355/3332=11, 3361/3330=10, 1.7/1864=6 HE21 GLN 101 - HA LEU 393 far 5 100 5 - 3.7-19.2 H ALA 95 - HA LEU 393 far 5 100 5 - 3.5-16.9 HE21 GLN 59 - HA LEU 93 far 0 100 0 - 7.4-12.4 H GLY 57 - HA LEU 393 far 0 100 0 - 7.8-19.1 H LEU 122 - HA LEU 393 far 0 68 0 - 9.0-20.8 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 2.8-3.5 3.6=100 H ALA 117 - HA LEU 393 far 17 100 18 - 4.0-16.8 H ALA 61 - HA LEU 393 far 5 68 8 - 5.4-15.3 H GLY 94 - HA LEU 393 far 5 96 5 - 4.4-19.0 H ALA 61 - HA LEU 93 far 0 68 0 - 6.4-9.4 H ALA 117 - HA LEU 93 far 0 100 0 - 6.8-9.2 H GLU 90 - HA LEU 93 far 0 90 0 - 7.2-8.7 H GLU 90 - HA LEU 393 far 0 90 0 - 9.5-20.2 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 6 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-2.8 2.9=100 H LEU 62 - HA LEU 393 far 2 96 3 - 4.6-14.8 H LEU 62 - HA LEU 93 far 0 96 0 - 5.9-9.5 H LEU 93 - HA LEU 393 far 0 100 0 - 7.0-18.3 H GLN 64 - HA LEU 393 far 0 100 0 - 8.9-18.3 HE1 HIS 51 - HA LEU 93 far 0 68 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 5.1-7.5 HA GLU 90 + HB3 LEU 45 far 0 96 0 - 9.7-18.0 Violated in 20 structures by 2.51 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 2.6-4.3 4.6=86, 665/1.8=84, 125/1870=63, 671/3.1=58...(15) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 3.1-3.6 4.0=87, 685/1.8=86, 1950/1939=50, 1949/3.0=50...(14) 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, 176/899=45...(15) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.3 685=91, 687/1.8=57, 1950/3.1=35, 125/665=34...(14) H LEU 93 - HB2 LEU 362 poor 10 98 28 38 1.9-15.3 1173/3.1=13, 1877/1.8=6, 2304/3.1=6, 2300/3.0=6...(8) H LEU 62 - HB2 LEU 362 far 5 99 5 - 3.3-9.6 H LEU 93 - HB2 LEU 62 far 0 98 0 - 4.3-10.0 H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.7-6.1 H GLN 64 - HB2 LEU 362 far 0 100 0 - 7.1-12.9 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.9-3.7 665=91, 1869/1.8=70, 125/685=64, 671/3.1=52...(16) H LEU 87 - HB2 LEU 362 far 0 95 0 - 8.0-16.2 H LEU 87 - HB2 LEU 62 far 0 95 0 - 10.0-12.8 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 9 assignments used, quality = 0.98: HA GLN 59 + HB3 LEU 62 OK 95 100 95 100 1.9-5.1 2198/1.8=99, 877/4.0=60, 2196/3.1=57, ~838=45...(17) HA PRO 112 + HB3 LEU 62 OK 40 76 53 100 3.3-8.5 ~8210=56, ~2266=55, 3746/3.1=48, ~3752=41...(21) HA LEU 89 + HB3 LEU 62 OK 36 81 48 95 2.9-9.1 3.0/2297=76, 3177/3.1=43, ~1133=26, 5.8/8197=25...(8) HA GLN 91 + HB3 LEU 362 OK 21 95 38 59 1.9-17.2 3220/2.9=19, 1863/3.8=11, ~2312=11, 3.6/1168=9...(12) HA LEU 89 - HB3 LEU 362 poor 10 81 28 47 3.2-12.3 3177/2284=12, 3177/3.1=11, 5.8/8197=9, ~1133=9...(8) HA PRO 112 - HB3 LEU 362 far 8 76 10 - 5.2-10.3 HA GLN 59 - HB3 LEU 362 far 5 100 5 - 4.7-8.1 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 7.4-12.4 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 7.7-12.0 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 13 assignments used, quality = 0.96: HA GLN 59 + HB2 LEU 62 OK 95 100 95 100 2.0-3.6 2198=99, 877/883=51, 2196/3.1=41, 2.9/838=37...(18) HA PRO 112 + HB2 LEU 62 OK 24 76 33 98 4.1-8.4 ~8210=35, ~2266=35, 3746/3.1=33, ~3752=26...(20) HA GLN 91 - HB2 LEU 362 poor 19 95 20 - 3.4-17.8 HA LEU 89 - HB2 LEU 362 far 10 81 13 - 4.5-13.2 HA GLN 59 - HB2 LEU 362 far 5 100 5 - 3.2-7.4 HA LEU 89 - HB2 LEU 62 far 4 81 5 - 4.4-9.0 HA ARG 46 - HB2 LEU 45 far 0 73 0 - 5.0-5.6 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 5.8-11.2 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 7.0-11.8 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.5-11.2 HA GLN 71 - HB2 LEU 345 far 0 78 0 - 7.6-26.0 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 8.7-12.0 HA GLN 91 - HB2 LEU 45 far 0 94 0 - 8.9-17.6 Violated in 1 structures by 0.02 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 ALA 43 + HB2 LEU 45 far 0 78 0 - 4.6-6.7 HA GLU 90 + HB2 LEU 362 far 0 95 0 - 4.6-17.9 HA GLU 90 + HB2 LEU 62 far 0 95 0 - 8.1-13.2 Violated in 20 structures by 1.79 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.1-3.6 4.0=90, 883/1.8=87, 884/3.0=69, 176/901=47...(14) H LEU 93 - HB3 LEU 362 poor 13 100 28 46 2.2-14.8 1173/3.1=19, 2304/3.1=9, 2300/3.0=9, 1173/2284=6...(9) H LEU 62 - HB3 LEU 362 far 5 96 5 - 4.0-9.3 H LEU 93 - HB3 LEU 62 far 0 100 0 - 4.6-10.6 H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.8-6.5 H GLN 64 - HB3 LEU 362 far 0 100 0 - 6.5-12.3 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.5-3.9 899=96, 176/883=72, 901/1.8=71, 904/3.1=33...(11) H ALA 63 - HB2 LEU 362 far 5 97 5 - 4.5-10.7 H HIS 51 - HB2 LEU 362 far 2 95 3 - 4.7-18.7 H ALA 117 - HB2 LEU 62 far 0 78 0 - 4.8-9.9 H GLU 90 - HB2 LEU 362 far 0 98 0 - 5.2-16.4 H GLU 90 - HB2 LEU 62 far 0 98 0 - 7.4-11.9 H HIS 51 - HB2 LEU 62 far 0 95 0 - 7.8-12.5 H ALA 117 - HB2 LEU 362 far 0 78 0 - 8.1-12.9 Violated in 2 structures by 0.03 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 = 0.97: HA VAL 119 + HB3 LEU 122 OK 97 99 98 100 3.7-5.2 1882/1.8=98, 4006/4013=98, 4002/3.0=87, 616/1327=78...(8) Violated in 3 structures by 0.06 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 2.8-4.4 4.6=94, 1884/1.8=77, 593/1327=72, 3989/3.0=55...(17) H LEU 118 - HB3 LEU 122 far 0 93 0 - 6.7-9.3 H LEU 118 - HB3 LEU 422 far 0 93 0 - 9.7-18.8 Violated in 2 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 99 2.1-4.5 4006/3.1=79, 4002/3.0=64, 616/1326=61, 1879/1.8=52...(7) HA VAL 119 - HB2 LEU 422 far 0 99 0 - 9.0-16.8 Violated in 4 structures by 0.07 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 1.8-4.5 4.6=94, 593/1326=78, 1881/1.8=77, 5.1/4014=48...(18) H LEU 118 - HB2 LEU 122 far 2 83 3 - 5.0-7.9 H LEU 118 - HB2 LEU 422 far 0 83 0 - 9.2-17.4 Violated in 1 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 7 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.2-5.3 1319=87, 617/3986=83, 1318/3.0=57, 621/1882=57...(11) H VAL 104 + HB2 LEU 122 OK 33 98 60 57 4.0-7.3 726/3.1=33, ~452=16, 4.7/568=15, 4.7/448=9 H GLY 128 - HB2 LEU 122 far 2 89 3 - 5.4-14.9 H GLY 121 - HB2 LEU 422 far 0 98 0 - 8.5-17.4 H ALA 115 - HB2 LEU 122 far 0 97 0 - 9.1-12.8 H VAL 104 - HB2 LEU 422 far 0 98 0 - 9.4-20.5 H GLY 128 - HB2 LEU 422 far 0 89 0 - 9.9-28.0 Violated in 1 structures by 0.01 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 5.07 A increased from 4.51 A): 1 out of 8 assignments used, quality = 0.95: HA LEU 86 + HB3 LEU 89 OK 95 100 98 97 2.2-5.5 1888/1.8=67, 408/1146=61, 3088/1131=57, 3046=36...(7) HA GLU 67 -?HB3 LEU 373 far 3 31 10 - 4.8-18.3 HA LEU 86 - HB3 LEU 389 far 0 100 0 - 5.7-18.5 HA GLU 67 - HB3 LEU 389 far 0 73 0 - 9.5-18.3 Violated in 1 structures by 0.02 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 5.34 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.92: HA LEU 86 + HB2 LEU 89 OK 92 97 98 97 3.0-5.6 1886/1.8=79, 3088/3.9=60, 3087/4.6=60, 5.4/325=11 HA LEU 86 - HB2 LEU 389 far 5 97 5 - 5.8-17.9 HA GLU 60 - HB2 LEU 389 far 0 76 0 - 8.1-18.0 HA GLU 67 - HB2 LEU 389 far 0 96 0 - 8.9-17.2 HA GLU 67 - HB2 LEU 89 far 0 96 0 - 9.7-14.6 Violated in 2 structures by 0.02 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 2.2-4.0 4.6=100 H GLY 94 - HB2 LEU 389 far 2 96 3 - 5.1-17.5 H GLU 90 - HB2 LEU 389 far 2 90 3 - 5.1-17.5 H ALA 117 - HB2 LEU 389 far 0 100 0 - 6.2-17.6 H GLY 94 - HB2 LEU 89 far 0 96 0 - 7.9-9.3 H ALA 117 - HB2 LEU 89 far 0 100 0 - 8.3-12.3 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 2.0-3.8 4.6=99, 1144/1.8=83, 412/1131=72, 1145/3.0=62...(13) H GLY 94 - HB3 LEU 389 far 0 87 0 - 5.8-18.9 H GLU 90 - HB3 LEU 389 far 0 97 0 - 6.1-18.4 H ALA 117 - HB3 LEU 389 far 0 100 0 - 7.2-18.4 H GLY 94 - HB3 LEU 89 far 0 87 0 - 7.7-9.1 H ALA 63 - HB3 LEU 89 far 0 60 0 - 8.4-12.3 H ALA 117 - HB3 LEU 89 far 0 100 0 - 9.0-12.2 H ALA 63 - HB3 LEU 389 far 0 60 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-2.7 2.1/1895=94, 2.1/1896=94, 3.1/1900=89, 106/753=77...(19) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 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 - 4.4-7.3 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 2.4-3.0 2.1/1895=92, 2.1/1894=89, 3.0/1900=87, 4.3/2649=67...(11) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 5.29 A increased from 4.70 A): 2 out of 15 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 3.4-5.0 1635/1895=98, 8122/1896=98, 2937/1894=95, 3.3/1898=90...(11) QB LEU 84 +?HB3 LEU 73 OK 50 95 53 100 2.9-6.1 2938/1894=59, 6.8/1898=59, 2939/1895=54, 6.8/2961=53...(14) QB LEU 84 -?HB3 LEU 373 far 14 95 15 - 5.2-11.1 HG2 ARG 70 -?HB3 LEU 73 far 11 73 15 - 5.2-7.5 HG2 ARG 70 -?HB3 LEU 373 poor 8 73 35 31 3.8-17.0 2585/2681=12, 2648/2649=9, 3.9/1904=7, 2574/1933=7 HB2 LEU 86 -?HB3 LEU 73 far 2 100 3 - 5.8-8.8 QE MET 83 -?HB3 LEU 373 far 2 100 3 - 5.7-10.6 QD LYS 80 -?HB3 LEU 373 far 2 65 3 - 5.6-16.6 HB3 ARG 74 -?HB3 LEU 73 far 2 60 3 - 5.7-7.5 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 1 out of 8 assignments used, quality = 0.74: HG3 MET 83 +?HB3 LEU 73 OK 74 98 75 100 3.0-4.6 1.8/2961=89, 2956/1894=83, 2955/1895=58, 2.9/2960=55...(9) Violated in 0 structures by 0.00 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 2.4-2.8 2649=100, 3.0/753=95, 2.9/1900=94, 4.1/1895=81...(11) HD2 ARG 70 -?HB3 LEU 373 far 5 100 5 - 3.6-17.9 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 - 8.5-10.9 HG LEU 65 - HB2 LEU 73 far 0 98 0 - 8.6-13.9 QD2 LEU 68 - HB2 LEU 373 far 0 100 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 8 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 87 97 100 90 1.8-1.8 754/4.0=44, 8277/3.1=37, 236/2.9=28, 1003/4.6=24...(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 94 2.4-3.0 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 - 5.9-9.9 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 4 out of 32 assignments used, quality = 0.98: QE MET 83 + HB2 LEU 73 OK 90 100 90 100 1.9-4.4 8122/3.0=95, 1635/3.1=88, 2937/3.1=78, 2648/2.9=58...(19) QE MET 83 +?HB3 LEU 73 OK 75 90 90 92 3.4-5.0 1635/1920=44, 8122/1910=42, 2937/243=38, 2648/235=32...(6) QB LEU 84 + HB2 LEU 73 OK 26 95 28 100 2.8-6.7 8247/1.8=84, 2938/3.1=46, ~2997=37, ~3067=35...(23) QB LEU 84 +?HB3 LEU 73 OK 20 83 40 61 2.9-6.1 2938/243=24, 2939/1920=22, 6.8/1903=17, 8249/752=11...(6) HG2 ARG 70 - HB2 LEU 373 poor 17 73 23 - 2.5-16.0 QD LYS 80 - HB2 LEU 373 far 3 65 5 - 4.5-15.3 HG2 ARG 70 -?HB3 LEU 73 far 3 62 5 - 5.2-7.5 QB LEU 84 - HB2 LEU 373 far 2 95 3 - 5.2-10.5 QB LEU 84 -?HB3 LEU 373 far 2 83 3 - 5.2-11.1 HG2 ARG 70 - HB2 LEU 73 far 2 73 3 - 4.8-7.5 HB3 ARG 74 - HB2 LEU 73 far 2 60 3 - 4.9-7.1 QE MET 83 - HB2 LEU 373 far 0 100 0 - 5.3-9.6 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 5.8-10.6 HB3 ARG 74 - HB2 LEU 373 far 0 60 0 - 5.9-14.7 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.1-8.7 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 6.6-9.5 HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 8.3-16.9 QB ARG 48 - HB2 LEU 73 far 0 93 0 - 9.5-11.4 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 9.9-11.6 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 26 assignments used, quality = 0.86: HG3 MET 83 + HB2 LEU 73 OK 77 93 83 100 1.7-4.3 2956/3.1=62, ~2961=50, ~8122=43, ~2949=43...(25) HG3 MET 83 +?HB3 LEU 73 OK 41 82 75 68 3.0-4.6 2956/243=34, 3.3/1902=31, 2955/1920=26, 6.8/1902=5 QB GLU 67 - HB2 LEU 373 far 0 93 0 - 5.8-17.4 QB GLN 71 - HB2 LEU 373 far 0 100 0 - 6.4-15.1 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 6.6-9.0 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.8-8.7 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 7.0-9.4 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 7.8-9.5 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.0-11.5 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 8.2-13.7 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 8.9-16.3 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 9.2-11.8 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 9.4-14.6 HB2 LEU 68 - HB2 LEU 373 far 0 65 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 3.2-5.2 319/753=85, 3.0/991=76, 2610/999=68, 1905/1900=52...(10) HA ARG 70 -?HB3 LEU 373 poor 9 95 23 43 5.4-14.4 2688/2681=34, 2996/1933=9, 3.9/1897=4 Violated in 1 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.94: HA ARG 70 + HB2 LEU 73 OK 85 95 90 100 3.4-5.4 1904/1.8=73, 2610/4.6=67, ~991=63, 319/4.0=56...(11) HA ARG 70 +?HB3 LEU 73 OK 58 83 100 70 3.2-5.2 2610/998=42, 319/752=38, 214/235=12, 2.5/2582=4 HA ARG 70 -?HB3 LEU 373 poor 19 83 23 - 5.4-14.4 HA ARG 70 - HB2 LEU 373 far 17 95 18 - 4.3-13.5 Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-2.8 753=100, 3.0/2649=91, 1928/1895=86, 4.0/1900=85...(13) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 8 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.5-3.7 4.0=100 H LEU 73 +?HB3 LEU 73 OK 85 89 100 95 2.1-2.8 752=45, 3.0/235=41, 1928/1920=40, 290/998=37...(7) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.6-7.1 H LEU 73 - HB2 LEU 373 far 0 99 0 - 7.0-11.4 H ARG 78 - HB2 LEU 373 far 0 63 0 - 7.8-12.6 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 - 4.7-7.1 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 2.4-3.0 1920/2.1=45, 243/2.1=43, 235/4.3=34, 752/1936=34...(7) HB2 LEU 73 - HG LEU 373 far 0 100 0 - 5.9-9.9 HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.3-13.9 HG3 GLN 91 - HG LEU 373 far 0 83 0 - 9.5-16.1 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; 4.34 A increased from 4.08 A): 2 out of 14 assignments used, quality = 0.94: QE MET 83 + HG LEU 73 OK 92 100 93 100 1.7-4.2 1635/2.1=95, 8122=94, 2937/2.1=85, 2648/4.3=39...(17) QB LEU 84 + HG LEU 73 OK 20 81 25 100 4.2-5.9 8247/3.0=53, ~2997=43, 2938/2.1=43, ~3067=40...(22) QB LEU 84 - HG LEU 373 far 10 81 13 - 4.3-9.5 HB3 ARG 74 - HG LEU 73 far 2 81 3 - 4.8-6.9 QE MET 83 - HG LEU 373 far 0 100 0 - 4.9-9.7 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 5.4-9.9 HG LEU 86 - HG LEU 73 far 0 60 0 - 5.4-8.6 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 5.9-9.3 HB3 ARG 74 - HG LEU 373 far 0 81 0 - 6.2-14.0 HG LEU 86 - HG LEU 373 far 0 60 0 - 6.3-14.1 HB2 LEU 86 - HG LEU 373 far 0 96 0 - 7.1-14.8 HG2 ARG 78 - HG LEU 373 far 0 99 0 - 8.5-13.9 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.9-13.2 QB ARG 48 - HG LEU 373 far 0 99 0 - 9.3-16.8 Violated in 0 structures by 0.00 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 76 + HG LEU 73 far 0 97 0 - 5.9-9.7 HG3 GLU 76 + HG LEU 373 far 0 97 0 - 6.8-13.5 HB VAL 88 + HG LEU 73 far 0 63 0 - 7.3-10.9 HG2 PRO 40 + HG LEU 73 far 0 63 0 - 7.5-10.6 HB VAL 88 + HG LEU 373 far 0 63 0 - 8.2-14.5 HG2 PRO 40 + HG LEU 373 far 0 63 0 - 9.5-16.2 HB2 LEU 89 + HG LEU 73 far 0 60 0 - 9.8-13.2 Violated in 20 structures by 1.62 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-3.9 4.3=100 HD2 ARG 70 - HG LEU 73 far 12 100 13 - 4.6-9.9 HD2 ARG 70 - HG LEU 373 far 10 100 10 - 2.1-15.7 HA LEU 73 - HG LEU 373 far 0 100 0 - 7.0-10.8 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 8 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 16 39 100 39 2.4-3.0 1777/2.1=16, 755/1936=8, 237/4.3=8, 242/3.0=6...(7) QD1 LEU 73 - HG LEU 373 far 3 100 3 - 3.4-5.6 HB3 ARG 44 - HG LEU 73 far 0 93 0 - 5.1-9.4 HB3 ARG 44 - HG LEU 373 far 0 93 0 - 8.2-14.3 QD2 LEU 62 - HG LEU 373 far 0 100 0 - 8.9-13.0 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 9.8-11.9 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): 5 out of 11 assignments used, quality = 1.00: QD1 LEU 84 + QD1 LEU 73 OK 88 93 95 99 1.4-3.8 2997=64, 1636/1635=48, 3067/2.1=40, 2.1/2993=26...(30) QD1 LEU 87 + QD1 LEU 73 OK 77 93 83 100 1.4-4.6 3115=92, 3133/2.1=33, 2.1/3110=28, 2.1/3125=23...(27) ?HB3 LEU 73 + QD1 LEU 73 OK 64 96 100 66 2.0-3.2 1901/3.1=19, 754/1928=17, 1932/2.1=16, 1003/5.0=14...(12) QD1 LEU 84 + QD1 LEU 373 OK 41 93 48 93 1.6-6.3 8312=64, 3067/2.1=47, 2.1/2993=22, 2.3/1921=12...(17) QD1 LEU 87 + QD1 LEU 373 OK 23 93 25 99 3.0-4.8 8270=81, 2.1/8223=50, 8271/2.1=35, ~8229=34...(20) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 6.4-9.3 QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 8.0-10.0 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 9.0-12.1 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 9.4-10.9 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 9.7-12.6 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...(19) QD2 LEU 87 + QD1 LEU 73 OK 58 65 90 98 1.2-4.3 2.1/3115=72, 3134/2.1=25, 3110=24, 2.1/3125=23...(28) QD2 LEU 87 + QD1 LEU 373 OK 39 65 60 99 2.5-4.8 2.1/8270=69, 8229/2.1=54, 8223=49, 8222/2.1=33...(24) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 7.1-9.9 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 7.9-11.5 QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 8.3-11.3 HG LEU 65 - QD1 LEU 373 far 0 100 0 - 9.4-11.8 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 1.9-3.1 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 85 92 100 93 2.0-3.2 242=38, 1910/2.1=35, 243/2.1=35, 752/1928=32...(9) HB2 LEU 73 - QD1 LEU 373 far 0 100 0 - 4.2-7.2 HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 7.5-12.4 HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 3 out of 19 assignments used, quality = 0.86: QE MET 83 + QD1 LEU 73 OK 69 99 70 100 1.6-4.2 1635=99, 8122/2.1=78, 2937/2.1=54, 1636/2997=43...(27) HG LEU 87 + QD1 LEU 73 OK 40 65 63 98 2.1-4.7 2.1/3115=73, 2.1/3110=29, 3.0/3130=23, ~3134=21...(21) QB LEU 84 + QD1 LEU 373 OK 27 68 43 92 2.6-6.8 2.3/8312=51, ~3067=29, 2.5/2993=21, 3117/8270=14...(20) QE MET 83 - QD1 LEU 373 far 17 99 18 - 3.1-6.5 QB LEU 84 - QD1 LEU 73 poor 17 68 25 - 2.7-5.2 HG LEU 86 - QD1 LEU 73 far 2 73 3 - 3.5-7.2 HG LEU 86 - QD1 LEU 373 far 2 73 3 - 3.9-10.5 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 4.0-7.2 HG LEU 87 - QD1 LEU 373 far 0 65 0 - 4.1-6.8 HB3 ARG 74 - QD1 LEU 373 far 0 90 0 - 4.7-10.1 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 4.9-7.7 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 5.4-11.7 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 5.4-7.9 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 7.5-10.0 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 8.3-10.5 QB ARG 48 - QD1 LEU 373 far 0 100 0 - 8.4-12.5 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 8.7-11.6 HB3 GLU 41 - QD1 LEU 373 far 0 93 0 - 8.7-15.4 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.2-12.2 Violated in 1 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 1.3-3.7 4.1=90, 3.0/1928=64, 2.9/1895=58, 2648/1635=38...(34) HD2 ARG 70 - QD1 LEU 373 poor 20 100 20 - 1.6-11.9 QD ARG 74 - QD1 LEU 73 poor 18 60 30 - 3.5-6.7 HD2 ARG 70 - QD1 LEU 73 poor 12 100 30 40 2.4-9.4 2606/5.0=24, 2592/6.9=9, 2599/4.7=7, 2592/8.4=5 QD ARG 74 - QD1 LEU 373 far 2 60 3 - 3.7-9.3 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 4.7-8.2 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 6 assignments used, quality = 0.85: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 2.5-3.9 4.0/2997=53, 2940=51, 3123/3115=46, ~8247=38...(31) HA LEU 84 + QD1 LEU 373 OK 32 78 43 97 4.1-6.6 4.0/8312=52, 3123/8270=45, 3.7/2993=30, 3124/8223=25...(19) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 6.6-8.6 HA VAL 88 - QD1 LEU 373 far 0 71 0 - 7.6-10.1 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 9.2-12.0 HA LEU 45 - QD1 LEU 373 far 0 78 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 5.44 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 2.2-5.2 2973/2.1=99, 2972=87, 1640/1635=87, 3.0/1073=68...(22) HA MET 83 - QD1 LEU 373 far 12 100 13 - 5.6-9.4 Violated in 4 structures by 0.03 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.55: HZ3 TRP 72 + QD1 LEU 73 OK 36 85 43 98 1.4-6.4 ~211=38, 218/2.1=35, ~207=29, ~208=26...(26) HE3 TRP 72 + QD1 LEU 73 OK 30 100 30 99 1.7-6.0 211/2.1=65, 208/3.1=43, 1934/2.1=34, ~218=29...(21) HE3 TRP 72 - QD1 LEU 373 far 5 100 5 - 3.8-9.0 HZ3 TRP 72 - QD1 LEU 373 far 4 85 5 - 2.1-9.4 Violated in 16 structures by 0.71 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 10 assignments used, quality = 0.83: HZ2 TRP 72 + QD1 LEU 73 OK 45 100 45 100 2.0-6.1 191/3.1=65, 198/2.1=61, ~207=35, ~1791=33...(27) H TRP 72 + QD1 LEU 73 OK 39 76 53 98 2.7-6.3 4.7/1928=52, 1341/2.1=37, 291/5.0=35, 6.3/1922=27...(17) HH2 TRP 72 + QD1 LEU 73 OK 28 60 48 100 2.2-6.5 2.4/1925=42, ~198=38, ~191=37, ~218=36...(26) HZ2 TRP 72 + QD1 LEU 373 OK 28 100 43 67 2.1-9.9 198/1930=19, 192/8223=15, 195=11, 198/2.1=11...(12) HH2 TRP 72 - QD1 LEU 373 poor 17 60 28 - 3.0-9.6 H TRP 72 - QD1 LEU 373 far 0 76 0 - 5.4-8.5 QE PHE 47 - QD1 LEU 73 far 0 100 0 - 5.8-7.8 H GLU 67 - QD1 LEU 373 far 0 85 0 - 6.1-12.3 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.7-10.1 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 7.0-9.4 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 4.2-5.8 1104/3115=96, 1102/2.1=95, 1103=93, 359/1100=66...(16) H LEU 87 - QD1 LEU 373 far 5 100 5 - 5.7-8.4 H ARG 46 - QD1 LEU 73 far 0 73 0 - 9.0-11.7 Violated in 5 structures by 0.05 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.67: H LEU 73 + QD1 LEU 73 OK 67 100 68 100 1.9-4.3 755=67, 106/2.1=54, 753/3.1=54, 3.0/1922=45...(21) H LEU 73 - QD1 LEU 373 far 0 100 0 - 5.4-7.4 Violated in 2 structures by 0.04 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.33 A increased from 5.02 A): 2 out of 3 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.3-5.3 5.0=100 H ARG 74 + QD1 LEU 373 OK 35 100 50 70 3.8-7.9 1004/8196=32, 1001/1930=29, 3026/8312=24, 1002=14...(6) H ARG 48 - QD1 LEU 73 far 0 73 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 12 99 13 - 2.5-5.0 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 85 97 100 88 1.9-2.7 8277/2.1=40, 754/106=36, 236/4.1=22, 241/3.1=20...(10) HG LEU 73 - QD2 LEU 373 far 0 96 0 - 4.7-7.1 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.8-9.1 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 8.5-12.2 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 9.2-11.6 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 4 out of 11 assignments used, quality = 1.00: QD1 LEU 84 + QD2 LEU 73 OK 99 100 100 100 1.3-1.9 3067=57, 2997/2.1=52, 1636/2937=42, 2.3/2938=27...(30) QD1 LEU 87 + QD2 LEU 73 OK 99 100 100 100 1.1-3.0 3115/2.1=71, 3133=41, 2.1/3134=37, 1104/1102=28...(31) ?HB3 LEU 73 + QD2 LEU 73 OK 58 94 100 62 1.9-2.7 1918/2.1=18, 209/211=15, 1003/1001=11, 216/218=9...(10) QD1 LEU 84 + QD2 LEU 373 OK 43 100 45 96 1.8-7.2 8312/2.1=75, 3067=58, 2.3/2938=13, ~2993=13...(17) QD1 LEU 87 - QD2 LEU 373 far 10 100 10 - 3.4-5.0 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 5.5-8.2 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 7.1-9.1 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 7.9-9.4 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 9.0-11.5 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 9.2-12.0 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 1.8-4.0 2997/1895=62, 3067/1894=60, 2996/1904=57, 1636/1897=44...(16) QD1 LEU 87 +?HB3 LEU 73 OK 87 100 88 99 1.4-5.7 3115/1895=89, 3133/1894=53, 3094/208=26, 2560/8275=16...(19) QD1 LEU 84 -?HB3 LEU 373 poor 19 100 25 76 3.9-10.5 8312/1919=41, 3067/1780=36, 8315/2681=26, 2996/1904=5...(8) 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 55 96 58 100 3.4-6.9 211/2.1=82, 208/3.0=62, ~218=43, 1925/2.1=40...(15) HZ3 TRP 72 + HG LEU 73 OK 29 68 43 100 3.0-7.1 ~211=55, 1925/2.1=48, 218/2.1=43, ~207=42...(22) HZ3 TRP 72 - HG LEU 373 far 2 68 3 - 4.1-12.4 HE3 TRP 72 - HG LEU 373 far 0 96 0 - 5.8-12.5 Violated in 14 structures by 0.98 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 3.2-6.4 4.7/1936=64, 1341/2.1=63, 291/5.4=52, 7.1/1896=41...(12) HZ2 TRP 72 + HG LEU 73 OK 60 100 60 100 2.6-6.6 191/3.0=90, 198/2.1=81, ~207=53, ~1791=52...(21) HZ2 TRP 72 - HG LEU 373 poor 15 100 25 59 4.0-13.4 192/8229=23, 1926/2.1=19, 198/2.1=14, ~207=9...(7) QE PHE 47 - HG LEU 73 far 0 100 0 - 6.4-9.2 H TRP 72 - HG LEU 373 far 0 81 0 - 6.6-11.6 H GLU 67 - HG LEU 373 far 0 81 0 - 7.1-15.6 QE PHE 47 - HG LEU 373 far 0 100 0 - 7.6-12.1 H GLU 67 - HG LEU 73 far 0 81 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.67 A increased from 4.15 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 2.0-4.5 1928/2.1=93, 106/2.1=83, 753/3.0=81, 5.2=74...(22) H ARG 78 - HG LEU 73 poor 20 65 30 - 4.8-7.9 H LEU 73 - HG LEU 373 far 0 99 0 - 7.0-11.0 H ARG 78 - HG LEU 373 far 0 65 0 - 8.1-12.7 Violated in 0 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 11 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 74 poor 15 54 28 - 2.4-5.7 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 5.1-8.1 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 5.2-9.3 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 5.7-11.4 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 8.9-13.4 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 9.0-13.2 QD2 LEU 45 - QG ARG 374 far 0 60 0 - 9.6-21.5 QD1 LEU 65 - QG ARG 74 far 0 35 0 - 9.8-12.2 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 8 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG ARG 74 far 1 28 5 - 4.1-6.9 HG LEU 73 - QG ARG 374 far 0 28 0 - 5.3-13.7 QD1 LEU 45 - QG ARG 374 far 0 60 0 - 8.4-21.5 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.1-12.9 QD1 LEU 89 - QG ARG 74 far 0 58 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.1-3.2 3.1=93, 1.8/1941=52, 1870/1950=25, ~1944=21...(12) QB ALA 115 - QD1 LEU 89 far 6 51 13 - 2.5-5.7 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 3.8-10.0 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 3.8-7.8 HB3 LEU 93 - QD1 LEU 389 far 0 42 0 - 5.0-18.6 QB ALA 115 - QD1 LEU 389 far 0 51 0 - 5.6-14.5 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 5.7-12.0 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 17 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 - 4.3-7.0 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 5.9-14.5 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 6.3-10.7 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 7.0-13.0 QG ARG 66 - QD1 LEU 345 far 0 76 0 - 7.1-21.1 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.3-9.8 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 7.8-12.2 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 8.1-19.1 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 8.3-14.4 QG ARG 74 - QD1 LEU 345 far 0 63 0 - 8.4-21.5 QG ARG 48 - QD1 LEU 345 far 0 100 0 - 8.7-22.8 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.1-12.9 QG ARG 74 - QD1 LEU 89 far 0 31 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A): 2 out of 19 assignments used, quality = 0.99: 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=36, 1583/1948=26...(13) 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 0 57 0 - 3.7-7.8 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 4.4-7.1 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.9-6.9 HB2 LEU 86 - QD1 LEU 389 far 0 57 0 - 5.1-18.8 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 5.5-10.9 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 5.5-13.0 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 5.9-18.3 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 6.0-8.3 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 6.6-12.7 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 7.1-13.2 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 7.5-10.3 HG3 PRO 109 - QD1 LEU 389 far 0 59 0 - 8.7-20.5 QD LYS 80 - QD1 LEU 389 far 0 52 0 - 9.0-16.5 QE MET 83 - QD1 LEU 89 far 0 47 0 - 9.0-11.5 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 9.0-13.2 HG2 ARG 70 - QD1 LEU 345 far 0 97 0 - 9.2-23.5 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 3.20 A increased from 2.70 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 45 + QD2 LEU 45 OK 99 99 100 100 2.1-3.2 3.1=100 QB ALA 115 + QD2 LEU 89 OK 77 96 100 81 2.2-3.7 1680=30, 3742/3744=23, 982/979=22, 1687/3200=20...(10) HB3 LEU 93 - QD2 LEU 89 poor 7 59 40 28 1.8-5.7 4.0/3197=9, 6.9/3200=9, 7.4/3185=6, ~3270=5 HG LEU 62 - QD2 LEU 89 poor 5 98 23 24 1.9-8.4 2298/3200=9, 2288/6.5=9, 3742/3744=6, 2282/3795=2 HG LEU 62 - QD2 LEU 389 far 2 98 3 - 3.3-10.2 HB3 LEU 93 - QD2 LEU 389 far 1 59 3 - 2.8-16.7 QB ALA 115 - QD2 LEU 389 far 0 96 0 - 5.0-12.7 HB3 LEU 93 - QD2 LEU 45 far 0 63 0 - 8.3-19.2 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 2 out of 11 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 25 81 68 46 1.8-5.0 4.2/1955=19, 6.4/764=10, 6.9=8, 7.6/1954=6...(7) QG ARG 48 - QD2 LEU 45 far 17 99 18 - 1.9-6.5 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 4.1-7.1 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 5.7-12.9 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 5.7-8.0 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 5.9-10.2 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 8.1-19.0 QG ARG 46 - QD2 LEU 345 far 0 81 0 - 9.4-24.2 QG ARG 48 - QD2 LEU 345 far 0 99 0 - 9.6-22.0 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 19 assignments used, quality = 0.99: HB2 LEU 45 + QD2 LEU 45 OK 97 100 100 97 2.2-3.2 3.1=77, 1941/2.1=43, 2.9/764=35, ~1939=31...(9) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 QB ARG 48 - QD2 LEU 45 far 5 65 8 - 3.1-5.8 HG3 PRO 109 - QD2 LEU 89 far 2 97 3 - 2.9-6.0 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 3.9-9.1 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 5.0-11.8 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 5.3-16.9 HB2 LEU 86 - QD2 LEU 389 far 0 95 0 - 5.7-17.9 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.1-8.6 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 6.1-11.4 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 7.2-8.6 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 7.8-11.1 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 7.9-12.4 HG3 PRO 109 - QD2 LEU 389 far 0 97 0 - 8.3-18.4 HG2 ARG 70 - QD2 LEU 345 far 0 97 0 - 9.2-23.6 HG2 ARG 70 - QD2 LEU 45 far 0 97 0 - 9.5-14.8 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 9.9-15.7 QB LEU 84 - QD2 LEU 45 far 0 100 0 - 10.0-14.0 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 2 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 - 9.7-12.8 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 2.1-3.2 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 8 assignments used, quality = 0.77: HA ALA 42 + QD1 LEU 45 OK 77 83 100 93 1.8-3.2 1581=78, 1583/3.1=38, 1578/4.4=16, 36/2.1=15...(9) HA GLU 90 - QD1 LEU 89 poor 12 61 20 - 2.4-6.0 HA ALA 43 - QD1 LEU 45 far 10 99 10 - 3.4-6.8 HA GLU 90 - QD1 LEU 389 far 0 61 0 - 4.0-18.8 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 5.8-8.2 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 7.3-10.8 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 7.3-21.8 HA ALA 43 - QD1 LEU 345 far 0 99 0 - 9.8-24.5 Violated in 3 structures by 0.01 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.18 A increased from 3.71 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.8-4.1 685/3.0=76, 688/2.1=70, 687/3.0=69, 4.8=67...(14) H LEU 45 - QG ARG 374 far 0 60 0 - 7.8-22.4 H LEU 45 - QG ARG 74 far 0 60 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.27 A increased from 4.02 A): 1 out of 8 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-4.1 688=95, 685/3.1=76, 1949/2.1=73, 687/3.1=69...(17) H LEU 93 - QD1 LEU 89 far 8 45 18 - 3.8-6.7 H LEU 93 - QD1 LEU 389 far 0 45 0 - 5.9-16.9 H LEU 62 - QD1 LEU 89 far 0 60 0 - 6.8-10.7 H LEU 62 - QD1 LEU 389 far 0 60 0 - 8.4-13.3 H GLN 64 - QD1 LEU 89 far 0 52 0 - 9.3-12.8 H GLN 64 - QD1 LEU 389 far 0 52 0 - 9.4-15.5 H GLN 64 - QD1 LEU 345 far 0 93 0 - 9.7-22.8 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.49 A increased from 4.63 A): 2 out of 8 assignments used, quality = 0.99: H ALA 42 + QD1 LEU 45 OK 98 98 100 100 2.9-5.4 2.9/1948=98, ~1583=52, 579/6.8=41, ~36=16 H ALA 43 + QD1 LEU 45 OK 67 68 100 98 3.4-5.9 3.6/1948=93, 121/6.8=31, 8.0/1950=31, 1654/7.7=24...(6) H GLU 85 - QD1 LEU 89 far 7 54 13 - 5.3-8.0 HE21 GLN 71 - QD1 LEU 345 far 2 81 3 - 5.7-23.3 H GLU 85 - QD1 LEU 389 far 0 54 0 - 7.0-16.0 H VAL 119 - QD1 LEU 389 far 0 45 0 - 7.4-18.5 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 8.3-11.8 H VAL 119 - QD1 LEU 89 far 0 45 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.73 A increased from 4.45 A): 1 out of 3 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 1.7-5.0 669=100, 671/2.1=83, 665/3.1=78, 667/3.1=69...(17) H LEU 87 - QD1 LEU 89 far 1 41 3 - 5.0-7.7 H LEU 87 - QD1 LEU 389 far 0 41 0 - 7.7-15.3 Violated in 1 structures by 0.01 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.32 A increased from 3.84 A): 2 out of 9 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.8-4.2 4.4=98, 685/3.1=77, 3.0/764=75, 1949/2.1=75...(15) H LEU 93 + QD2 LEU 89 OK 50 81 98 64 2.7-4.8 4.6/3200=34, 444/3185=32, 1863/8.6=9, 4.7/3233=5...(6) H LEU 93 - QD2 LEU 389 far 4 81 5 - 4.3-14.9 H LEU 62 - QD2 LEU 89 far 2 98 3 - 4.7-8.8 H LEU 62 - QD2 LEU 389 far 0 98 0 - 6.4-11.8 H GLN 64 - QD2 LEU 389 far 0 90 0 - 7.6-14.3 H GLN 64 - QD2 LEU 89 far 0 90 0 - 7.8-11.3 H GLN 64 - QD2 LEU 345 far 0 93 0 - 8.2-21.7 H LEU 93 - QD2 LEU 45 far 0 85 0 - 9.5-17.3 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 4 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 3.9-5.4 748=98, 1958/764=71, 745/6.4=37, 132/7.8=28...(7) H ASP 120 - QD2 LEU 389 far 0 83 0 - 6.9-16.0 H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.4-11.3 H ARG 48 - QD2 LEU 89 far 0 98 0 - 9.1-12.9 Violated in 3 structures by 0.02 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 1.8-4.4 665/3.1=75, 5.1=73, 669/2.1=73, 3.6/764=72...(17) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.5-8.0 H LEU 87 - QD2 LEU 389 far 0 62 0 - 8.1-14.6 Violated in 1 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.2-3.6 3.6=100 H LEU 87 - HA LEU 362 far 0 78 0 - 6.9-13.8 H LEU 87 - HA LEU 62 far 0 78 0 - 8.2-10.5 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 2.7-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 25 72 38 90 3.5-5.0 180/3.6=51, 911/5.0=31, 6.8=16, 393/4.8=15...(16) H LEU 93 - HA LEU 62 far 3 64 5 - 4.0-8.3 H LEU 93 - HA LEU 362 far 2 64 3 - 4.2-13.9 H LEU 62 - HA LEU 362 far 0 82 0 - 6.1-8.4 H GLN 64 - HA LEU 362 far 0 72 0 - 7.6-10.9 H GLN 64 - HA LEU 345 far 0 93 0 - 8.2-23.3 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.96: H ARG 48 + HA LEU 45 OK 96 100 100 96 3.1-4.2 138/759=59, 1954/764=47, 132/673=44, 745/5.3=34...(7) H ARG 48 - HA LEU 362 far 0 82 0 - 8.9-18.6 H ARG 48 - HA LEU 62 far 0 82 0 - 9.3-12.2 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 2.1-2.4 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 2.1-3.6 664/2.1=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 2.1-3.6 661=90, 664/2.2=89, 1961/2.1=83, 2.9/53=70...(16) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.50 A increased from 4.24 A): 1 out of 10 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 1.9-4.6 235/2.5=94, 3.0/3552=73, 3566/3.3=65, 3568/3.3=64...(21) H ILE 100 - QD ARG 103 poor 20 95 23 94 3.9-6.9 3.0/3461=41, ~3548=36, ~3549=33, ~3455=31...(12) H TRP 72 - QD ARG 46 far 0 73 0 - 6.4-10.0 H ILE 100 - QD ARG 403 far 0 95 0 - 6.9-17.1 QE PHE 47 - QD ARG 46 far 0 100 0 - 7.5-9.3 H GLU 67 - QD ARG 46 far 0 87 0 - 7.9-12.9 H GLU 67 - QD ARG 346 far 0 87 0 - 9.1-21.9 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.4-11.5 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 9.9-11.2 H ARG 103 - QD ARG 403 far 0 90 0 - 10.0-20.8 Violated in 2 structures by 0.01 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 4.1-7.0 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.4-9.3 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 8.6-14.7 HD2 ARG 70 - QG ARG 346 far 0 90 0 - 9.0-23.5 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 13 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 70 80 100 88 2.1-3.3 3.3=56, 3.0/3552=28, ~448=21, 4.0/1963=14...(12) HB3 GLU 125 - QD ARG 103 far 15 97 15 - 2.3-10.0 HG LEU 122 - QD ARG 103 far 5 97 5 - 2.6-6.5 HG LEU 118 - QD ARG 103 far 0 97 0 - 4.6-10.4 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 5.2-8.5 HB3 GLU 125 - QD ARG 403 far 0 97 0 - 5.5-18.9 HB3 GLN 101 - QD ARG 403 far 0 87 0 - 7.5-21.2 HG LEU 122 - QD ARG 403 far 0 97 0 - 8.2-17.1 HG LEU 118 - QD ARG 403 far 0 97 0 - 8.4-19.1 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 9.1-13.5 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.6-13.3 HB2 ARG 74 - QD ARG 46 far 0 93 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 LYS 80 - QD ARG 346 far 0 63 0 - 10.0-26.6 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 6 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 - 6.3-9.0 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 7.4-11.3 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 8.4-12.8 QD PHE 47 - HB3 PHE 347 far 0 100 0 - 9.1-15.3 HE21 GLN 105 - HB3 PHE 392 far 0 61 0 - 10.0-19.1 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 - 7.2-16.6 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 7.3-11.1 HE21 GLN 64 - HB3 PHE 347 far 0 99 0 - 9.2-20.4 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.4-3.6 4.1=100 HE21 GLN 64 - HB2 PHE 347 far 0 99 0 - 8.1-19.0 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.5 2.4=100 QD PHE 47 - HB2 PHE 347 far 0 100 0 - 8.0-14.2 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-3.6 3.7=100 QD PHE 47 - HA PHE 347 far 0 100 0 - 8.9-15.6 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 5 assignments used, quality = 0.00: QB ALA 63 - HA PHE 347 poor 9 95 35 28 3.0-18.0 307/101=22, 1696/5.4=7 QG ARG 66 - HA PHE 347 far 5 60 8 - 4.6-18.9 QG ARG 66 - HA PHE 47 far 0 60 0 - 7.1-9.8 QB ALA 63 - HA PHE 47 far 0 95 0 - 7.8-10.5 Violated in 8 structures by 0.46 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 1.5-3.0 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 - 7.5-16.0 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 poor 13 97 48 29 4.3-7.8 2633/1630=16, 2553/2536=12, 703/712=4 QB TYR 52 - HB2 PHE 47 far 0 97 0 - 9.4-13.1 Violated in 14 structures by 0.90 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 2.0-2.8 2.2=100 HG LEU 86 - QD ARG 48 far 0 85 0 - 5.5-15.8 HG LEU 87 - QD ARG 48 far 0 78 0 - 6.1-11.7 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 6.6-14.6 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 6.8-10.6 QB ARG 48 - QD ARG 348 far 0 100 0 - 8.4-19.4 HG LEU 87 - QD ARG 348 far 0 78 0 - 9.0-14.9 QE MET 83 - QD ARG 48 far 0 95 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 11 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 14 90 15 - 3.2-7.7 QG ARG 46 - QD ARG 48 far 0 90 0 - 4.4-8.2 QB ALA 95 - QD ARG 48 far 0 85 0 - 6.0-9.7 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.0-9.6 QB ALA 95 - QD ARG 348 far 0 85 0 - 6.5-15.3 QB ALA 43 - QD ARG 348 far 0 78 0 - 6.5-17.8 QG ARG 46 - QD ARG 348 far 0 90 0 - 6.9-21.8 QG ARG 48 - QD ARG 348 far 0 95 0 - 8.7-20.5 HG LEU 45 - QD ARG 348 far 0 90 0 - 10.0-24.6 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.1 2.1=100 QD ARG 48 - QG ARG 348 far 0 99 0 - 8.7-20.5 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 2.0-2.8 2.2=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 8.4-19.4 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 5.15 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.94: QD PHE 47 + QD ARG 48 OK 94 97 98 100 1.9-5.4 1987/2.1=71, 4.3/744=59, 2.2/1982=53, 1998/4.3=51...(10) QD PHE 47 - QD ARG 348 far 10 97 10 - 5.0-15.9 HE21 GLN 105 - QD ARG 48 far 0 73 0 - 6.6-21.3 Violated in 1 structures by 0.04 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 5.39 A increased from 4.79 A): 1 out of 5 assignments used, quality = 0.80: QE PHE 47 + QD ARG 48 OK 80 87 93 100 2.5-6.1 2.2/1981=82, 1988/2.1=67, ~1346=59, ~1987=58...(7) HH2 TRP 72 - QD ARG 48 poor 18 97 23 85 4.3-11.2 134/2.5=85 HZ2 TRP 72 - QD ARG 48 far 12 78 15 - 5.1-10.7 H GLU 67 - QD ARG 348 poor 9 100 35 25 2.7-19.8 1988/2.1=9, 111/4.4=7, 1345/2.5=6, 1994/2.4=4 QE PHE 47 - QD ARG 348 far 0 87 0 - 6.3-15.4 Violated in 1 structures by 0.06 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 1.9-4.5 5.2=100 H ARG 48 - QD ARG 348 far 0 99 0 - 7.5-21.1 H ARG 74 - QD ARG 348 far 0 68 0 - 8.8-20.8 H ARG 74 - QD ARG 48 far 0 68 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 2 assignments used, quality = 0.00: H GLU 60 + QD ARG 348 far 0 57 0 - 7.9-19.4 H GLN 105 + QD ARG 48 far 0 60 0 - 9.5-22.2 Violated in 20 structures by 5.11 A. Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.9-5.0 1981/2.1=75, 4.3/747=70, 2.2/1988=63, 1998/3.4=58...(12) QD PHE 47 - QG ARG 348 far 2 100 3 - 4.7-16.4 HE21 GLN 105 - QG ARG 48 far 0 93 0 - 6.0-22.0 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 = 0.80: QE PHE 47 + QG ARG 48 OK 80 87 93 100 1.9-5.9 2.2/1987=82, ~1981=62, 1982/2.1=60, ~1346=57...(11) H GLU 67 - QG ARG 348 poor 11 100 43 25 4.2-20.5 111/3.3=9, 1982/2.1=7, 1345/3.2=6, 1994/2.1=5 HH2 TRP 72 - QG ARG 48 far 7 97 8 - 4.7-9.9 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 6.2-9.9 QE PHE 47 - QG ARG 348 far 0 87 0 - 6.6-15.5 H GLU 67 - QG ARG 48 far 0 100 0 - 9.6-11.6 HH2 TRP 72 - QG ARG 348 far 0 97 0 - 10.0-18.6 Violated in 1 structures by 0.02 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 1.7-3.9 4.4=99 H ARG 48 - QG ARG 348 far 0 100 0 - 7.9-21.5 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 - 9.3-22.2 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 3 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.9 3.3=100 H ARG 48 - QB ARG 348 far 0 100 0 - 9.4-20.1 H ARG 74 - QB ARG 348 far 0 89 0 - 9.8-19.6 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 2.4-3.6 4.0=100 H CYS 49 - QB ARG 348 far 0 100 0 - 8.7-20.4 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 = 0.96: QE PHE 47 + QB ARG 48 OK 96 100 98 99 2.3-4.0 ~1981=58, ~1987=58, ~1998=52, 1988/2.1=46...(8) H GLU 67 - QB ARG 348 poor 9 83 48 21 2.7-19.5 111/2.5=8, 1988/2.1=6, 1982/2.4=4, 1345/4.2=3 HZ2 TRP 72 - QB ARG 48 far 2 100 3 - 5.8-8.3 QE PHE 47 - QB ARG 348 far 0 100 0 - 6.7-14.4 H TRP 72 - QB ARG 348 far 0 78 0 - 8.6-19.4 H TRP 72 - QB ARG 48 far 0 78 0 - 8.9-10.9 H GLU 67 - QB ARG 48 far 0 83 0 - 9.1-11.1 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 = 0.74: HE22 GLN 91 + HA ARG 48 OK 74 97 88 87 2.4-6.4 1.7/1996=82, 1162/3.4=19, ~1064=11 HE22 GLN 91 - HA ARG 348 far 0 97 0 - 6.7-16.9 Violated in 1 structures by 0.07 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 5.50 A increased from 4.98 A): 1 out of 4 assignments used, quality = 0.79: HE21 GLN 91 + HA ARG 48 OK 79 87 93 98 2.0-5.4 414=84, 1.7/1995=83, ~1162=14, 1064/3.4=13 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 7.7-20.0 HE21 GLN 91 - HA ARG 348 far 0 87 0 - 7.7-17.2 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 8.5-16.9 Violated in 0 structures by 0.00 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.0-3.7 141/3.6=90, 770=90, 777/3.4=50, 773/6.0=47...(8) QD PHE 92 - HA ARG 48 far 0 89 0 - 7.5-11.3 QD PHE 92 - HA ARG 348 far 0 89 0 - 8.1-13.3 H PHE 50 - HA ARG 348 far 0 99 0 - 9.4-20.3 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 2.1-4.1 6.0=74, 1987/3.4=64, 101/5.3=64, 1981/4.3=60...(7) QD PHE 47 - HA ARG 348 far 0 97 0 - 6.4-15.6 HE21 GLN 105 - HA ARG 48 far 0 73 0 - 8.5-21.3 Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.1-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 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 25 6 4.3-19.4 963/111=6 H LEU 89 - HA ARG 48 far 0 100 0 - 7.1-11.4 H LEU 68 - HA ARG 48 far 0 100 0 - 7.4-8.9 Violated in 15 structures by 0.62 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.87: HA ARG 46 + HB2 CYS 49 OK 87 90 100 96 2.2-4.6 2003/1.8=85, 757/760=72, 6.3/3185=7 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 6.5-15.3 HA PHE 92 - HB2 CYS 49 far 0 100 0 - 9.4-13.5 Violated in 0 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 = 0.85: HA ARG 46 + HB3 CYS 49 OK 85 92 100 92 2.0-4.8 2002/1.8=75, 757/761=69 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 6.4-15.2 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 9.2-13.9 Violated in 0 structures by 0.00 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 3.4-4.4 4.4=100 HE22 GLN 64 - HB3 CYS 349 far 2 95 3 - 5.7-24.5 HE22 GLN 64 - HB3 CYS 49 far 2 95 3 - 5.8-13.3 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.1-3.2 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 3.3-4.3 4.4=100 HE22 GLN 64 - HB2 CYS 349 far 7 95 8 - 5.2-25.6 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 6.1-13.9 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 2.1-3.5 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 = 0.47: QB ALA 95 + HB3 PHE 50 OK 47 99 48 100 3.3-6.3 278/2.5=98, 1714/1.8=81, 1711/2370=65, 1723/4.4=48...(13) QG ARG 66 - HB3 PHE 350 far 3 65 5 - 4.0-18.2 QG ARG 48 - HB3 PHE 50 far 3 100 3 - 5.4-7.0 QG ARG 48 - HB3 PHE 350 far 0 100 0 - 6.1-18.8 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.4-9.5 QB ALA 95 - HB3 PHE 350 far 0 99 0 - 6.6-11.8 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 6.9-10.8 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.4-11.0 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.6-11.5 Violated in 5 structures by 0.21 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 = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 2.5-5.1 279/2.5=98, 2498=94, 2013/1.8=89, 778/775=58 QD1 LEU 68 - HB3 PHE 350 far 0 100 0 - 7.3-15.0 Violated in 1 structures by 0.01 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.50 A increased from 5.30 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 4.2-5.5 2.1/2370=100, 284/2.5=91, ~281=81, ~283=78...(11) QD1 LEU 65 - HB3 PHE 350 far 5 96 5 - 5.0-10.0 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.5-9.1 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 7.9-10.9 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.7-10.8 QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 9.5-13.2 QD2 LEU 45 - HB3 PHE 350 far 0 96 0 - 10.0-21.5 Violated in 3 structures by 0.01 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 1.9-4.2 2370=100, 281/2.5=87, 2014/1.8=76, ~283=53...(13) QD2 LEU 65 - HB3 PHE 350 far 0 100 0 - 5.1-10.3 HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 5.50 A increased from 4.96 A): 1 out of 8 assignments used, quality = 0.85: QB ALA 95 + HB2 PHE 50 OK 85 100 85 100 4.6-6.9 278/2.5=98, 1714=97, 2008/1.8=94, 1711/2014=74...(13) QG ARG 48 - HB2 PHE 50 poor 20 100 20 - 5.1-7.4 QG ARG 48 - HB2 PHE 350 far 10 100 10 - 5.0-18.4 QG ARG 66 - HB2 PHE 350 far 6 78 8 - 4.5-18.0 QB ALA 95 - HB2 PHE 350 far 2 100 3 - 5.9-11.6 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 6.9-11.2 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.5-10.7 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.2-12.2 Violated in 2 structures by 0.08 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 68 + HB2 PHE 50 OK 87 100 88 100 2.2-4.2 279/2.5=94, 2009/1.8=68, 778/772=50, 2484=43...(6) QD1 LEU 68 - HB2 PHE 350 far 0 100 0 - 6.6-15.0 Violated in 0 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 2.6-4.4 2370/1.8=89, 281/2.5=88, 2359=70, ~283=54...(13) QD2 LEU 65 - HB2 PHE 350 far 0 100 0 - 5.3-10.2 HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.1-12.6 Violated in 1 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 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=30...(10) HE22 GLN 64 - HB3 PHE 350 far 0 63 0 - 4.8-19.7 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 6.0-8.5 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.0-9.2 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 6.3-12.3 HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 7.0-19.5 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 8.2-17.1 H PHE 50 - HB3 PHE 350 far 0 100 0 - 8.7-18.7 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 4 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.7-4.3 4.6=100 H ALA 63 - HB3 PHE 350 lone 6 99 38 17 2.6-18.0 75/2.5=6, 2024/1.8=4, 2406/2370=4, 76/4.4=3 H ALA 63 - HB3 PHE 50 far 0 99 0 - 6.1-8.7 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.2-11.0 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 5 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.5=100 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 5.9-14.1 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 7.1-8.4 QD PHE 50 - HB3 PHE 350 far 0 100 0 - 7.2-14.1 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB3 PHE 350 far 0 99 0 - 5.8-13.2 HE21 GLN 105 - HB3 PHE 50 far 0 65 0 - 9.3-18.8 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 8 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.3 772=100, 775/1.8=84, 4.5/781=32, ~81=30...(12) HE22 GLN 64 - HB2 PHE 350 far 0 63 0 - 4.3-19.6 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 4.7-8.0 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 5.2-13.0 HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 5.9-19.6 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.6-9.8 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 6.9-17.7 H PHE 50 - HB2 PHE 350 far 0 100 0 - 7.8-18.8 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 5 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 - 4.7-14.7 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.5-8.7 QD PHE 50 - HB2 PHE 350 far 0 100 0 - 6.8-14.2 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 7.7-11.1 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 - 5.1-13.3 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 3.1-4.1 4.6=100 H ALA 63 - HB2 PHE 350 lone 6 93 40 15 2.0-18.4 75/2.5=6, 2018/1.8=5, 76/4.4=2, 2406/2359=2 H ALA 63 - HB2 PHE 50 far 0 93 0 - 6.1-8.9 H HIS 51 - HB2 PHE 350 far 0 97 0 - 9.4-19.1 H THR 56 - HB2 PHE 350 far 0 100 0 - 9.5-20.5 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 4.0-5.0 141/775=85, 2026/1.8=80, 756/3.0=65, 7.2=42...(8) H CYS 49 - HB3 PHE 350 far 0 87 0 - 9.1-20.2 Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.96: H CYS 49 + HB2 PHE 50 OK 96 96 100 100 4.1-5.2 141/772=93, 2025/1.8=81, 756/3.0=72, 7.2=43...(10) H CYS 49 - HB2 PHE 350 far 0 96 0 - 8.2-20.2 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 11 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 0 63 0 - 5.0-21.2 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 5.5-8.3 HE22 GLN 107 - HA GLU 399 far 0 86 0 - 6.9-21.9 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 6.9-20.7 QD PHE 92 - HA PHE 50 far 0 85 0 - 7.6-11.0 QD PHE 92 - HA PHE 350 far 0 85 0 - 7.9-13.7 HZ PHE 92 - HA PHE 350 far 0 99 0 - 8.7-18.3 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 8.9-12.5 HE22 GLN 59 - HA PHE 50 far 0 92 0 - 9.6-17.3 H PHE 50 - HA PHE 350 far 0 100 0 - 9.8-21.3 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.0-2.9 3.7=100 HD2 HIS 51 - HA PHE 50 far 0 89 0 - 5.7-7.1 QE PHE 92 - HA PHE 350 far 0 60 0 - 6.8-15.2 QE PHE 92 - HA PHE 50 far 0 60 0 - 8.2-12.1 QD PHE 50 - HA PHE 350 far 0 100 0 - 8.7-16.5 HD2 HIS 51 - HA GLU 99 far 0 70 0 - 9.2-15.5 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 4 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.2-2.4 796=100, 75/81=39, 781/3.0=35, 782/2041=26...(8) H ALA 63 - HA PHE 350 far 0 99 0 - 4.9-19.9 H ALA 63 - HA PHE 50 far 0 99 0 - 7.0-10.6 H THR 56 - HA PHE 50 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.6-2.9 3.0=100 H GLU 99 - HA GLU 399 far 0 100 0 - 9.2-21.8 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 7 98 8 - 4.2-5.6 QE PHE 47 - HA PHE 50 far 0 85 0 - 5.7-8.8 H GLU 67 - HA PHE 50 far 0 61 0 - 9.1-11.6 H GLU 67 - HA PHE 350 far 0 61 0 - 9.2-21.5 H ARG 103 - HA GLU 399 far 0 98 0 - 9.3-23.3 QE PHE 47 - HA PHE 350 far 0 85 0 - 9.6-15.7 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 5 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 4.3-4.7 454/3.6=82, 453/3.0=65, 4.4/2034=56, 474/5.3=52...(15) H GLY 127 - HA GLU 99 far 5 98 5 - 3.9-17.4 H GLY 127 - HA GLU 399 far 0 98 0 - 6.9-24.6 H GLN 59 - HA PHE 350 far 0 81 0 - 7.0-19.6 H GLN 59 - HA PHE 50 far 0 81 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 5.42 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.74: H ALA 102 + HA GLU 99 OK 74 79 98 96 4.4-5.2 3437/5.4=53, 467/6.5=48, 3533/8.0=30, 1214/8.0=30...(10) H LEU 62 - HA PHE 50 far 3 65 5 - 5.7-11.1 H LEU 62 - HA PHE 350 far 0 65 0 - 6.2-17.9 H GLY 106 - HA GLU 399 far 0 52 0 - 8.1-25.6 H GLY 106 - HA GLU 99 far 0 52 0 - 9.2-10.7 H LEU 45 - HA PHE 50 far 0 87 0 - 9.2-12.0 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 4.2-5.0 1612/2.5=90, 1674/3.6=74, 1613/3.4=73, 1617/5.3=56...(20) QD1 ILE 100 - HA GLU 99 poor 16 71 23 - 4.3-6.6 QG2 ILE 100 - HA GLU 399 far 0 100 0 - 5.8-14.6 QD2 LEU 118 - HA GLU 399 far 0 97 0 - 6.6-18.1 QD1 LEU 118 - HA GLU 399 far 0 65 0 - 6.6-18.4 QD1 ILE 100 - HA GLU 399 far 0 71 0 - 6.7-14.1 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-10.4 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 7.3-10.9 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 8.4-11.7 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 9.1-15.7 Violated in 2 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 3.7-5.9 2370/3.0=93, 281/81=93, 2014/3.0=87, 779/3.0=77...(7) QD2 LEU 65 - HA PHE 350 far 0 85 0 - 7.5-12.4 Violated in 4 structures by 0.04 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HA PHE 350 far 3 65 5 - 5.7-14.2 QD1 LEU 62 + HA PHE 50 far 2 65 3 - 5.8-12.9 Violated in 20 structures by 3.59 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 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 4.6-5.3 2041/1.8=93, 796/2055=83, 6.2=61, 81/6.4=48 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 5.8-15.5 HA GLN 64 - HB3 HIS 351 far 0 97 0 - 7.6-22.8 HA ALA 102 - HB3 HIS 51 far 0 100 0 - 8.7-19.9 HA GLU 99 - HB3 HIS 51 far 0 83 0 - 9.9-17.9 Violated in 1 structures by 0.01 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 5.7-7.9 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 3 assignments used, quality = 0.94: HA PHE 50 + HB2 HIS 51 OK 94 97 100 97 3.9-4.2 796/782=77, 2038/1.8=64, 6.2=42, 81/6.4=35 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 7.4-16.8 HA GLN 64 - HB2 HIS 351 far 0 97 0 - 7.8-22.9 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 6 assignments used, quality = 0.00: HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 7.7-10.7 HB2 GLN 64 + HB3 HIS 351 far 0 100 0 - 8.0-20.3 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 8.4-9.9 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 8.6-10.3 HG2 PRO 58 + HB3 HIS 351 far 0 89 0 - 9.1-18.6 HB VAL 119 + HB3 HIS 51 far 0 99 0 - 9.1-15.7 Violated in 20 structures by 2.77 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 7 assignments used, quality = 0.00: HB2 GLU 60 + HB3 HIS 351 poor 18 73 25 - 3.5-18.6 QG GLU 53 + HB3 HIS 51 far 2 100 3 - 5.0-7.4 QG GLU 53 + HB3 HIS 351 far 2 100 3 - 5.1-18.9 HB3 GLN 64 + HB3 HIS 351 far 0 98 0 - 7.5-22.0 HB2 GLU 60 + HB3 HIS 51 far 0 73 0 - 8.1-11.7 HB3 GLN 64 + HB3 HIS 51 far 0 98 0 - 9.2-11.4 QB GLU 67 + HB3 HIS 351 far 0 63 0 - 9.8-22.6 Violated in 15 structures by 0.39 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 1 out of 8 assignments used, quality = 0.29: HB3 GLU 60 + HB3 HIS 351 OK 29 81 45 80 1.8-20.3 2049/1.8=75, 794/4.6=21 HG3 GLN 101 - HB3 HIS 51 far 0 65 0 - 5.5-14.8 HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 6.0-11.0 HG LEU 93 - HB3 HIS 51 far 0 60 0 - 9.0-15.1 HB3 GLU 60 - HB3 HIS 51 far 0 81 0 - 9.3-12.2 QB GLU 99 - HB3 HIS 51 far 0 83 0 - 9.4-15.0 QB GLU 54 - HB3 HIS 351 far 0 99 0 - 9.8-18.9 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 9.9-10.8 Violated in 3 structures by 1.33 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 96 + HB3 HIS 51 far 2 81 3 - 5.9-12.3 HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 8.1-11.0 Violated in 20 structures by 2.41 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 5.50 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 95 + HB3 HIS 51 OK 88 97 90 100 5.1-5.7 1718/3.0=85, 1727/4.3=78, 2051/1.8=70, 787/2055=57...(13) QG ARG 48 - HB3 HIS 51 far 0 100 0 - 6.4-10.4 QB ALA 95 - HB3 HIS 351 far 0 97 0 - 7.0-13.6 Violated in 4 structures by 0.02 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 5 assignments used, quality = 0.00: HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 7.6-9.6 HB2 GLN 64 + HB2 HIS 351 far 0 100 0 - 8.7-20.8 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 8.8-9.9 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 8.9-11.8 HG2 PRO 58 + HB2 HIS 351 far 0 89 0 - 9.9-19.2 Violated in 20 structures by 3.08 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 0 out of 8 assignments used, quality = 0.00: QG GLU 53 + HB2 HIS 51 far 6 83 8 - 3.8-6.8 QB GLN 59 + HB2 HIS 351 far 6 76 8 - 4.1-19.5 HB2 GLU 60 + HB2 HIS 351 far 2 99 3 - 5.0-18.7 HB2 GLU 60 + HB2 HIS 51 far 0 99 0 - 6.4-11.3 QG GLU 53 + HB2 HIS 351 far 0 83 0 - 6.5-20.0 HB3 GLN 64 + HB2 HIS 51 far 0 99 0 - 8.0-10.1 HB3 GLN 64 + HB2 HIS 351 far 0 99 0 - 8.1-22.0 QB GLU 67 + HB2 HIS 351 far 0 97 0 - 9.5-22.6 Violated in 17 structures by 0.70 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.30: HB3 GLU 60 + HB2 HIS 351 OK 30 81 43 87 3.5-20.4 2044/1.8=83, 794/4.6=22 HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 6.8-12.3 HG3 GLN 101 - HB2 HIS 51 far 0 65 0 - 7.2-15.8 HB3 GLU 60 - HB2 HIS 51 far 0 81 0 - 7.5-11.6 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 9.5-12.3 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 10.0-10.9 Violated in 6 structures by 1.45 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.27: HB3 GLU 53 + HB2 HIS 51 OK 27 95 33 89 5.2-6.5 2.5/2086=73, 260/5.3=49, 803/7.7=21 HB2 LEU 62 - HB2 HIS 351 far 0 71 0 - 7.1-20.5 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 7.5-9.8 HB3 GLU 53 - HB2 HIS 351 far 0 95 0 - 9.5-23.8 Violated in 20 structures by 1.49 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 6 assignments used, quality = 0.37: QB ALA 95 + HB2 HIS 51 OK 37 99 38 100 5.2-6.2 1718/3.0=81, 792/4.3=74, 2046/1.8=59, 787/782=57...(13) QG ARG 48 - HB2 HIS 51 far 0 96 0 - 6.5-10.5 QB ALA 95 - HB2 HIS 351 far 0 99 0 - 7.6-14.0 QG ARG 66 - HB2 HIS 351 far 0 92 0 - 8.3-21.8 QG ARG 48 - HB2 HIS 351 far 0 96 0 - 8.9-22.2 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 9.4-13.7 Violated in 20 structures by 0.53 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 3.0-4.0 4.0=100 QD PHE 50 - HB3 HIS 51 far 5 95 5 - 4.9-5.7 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 7.4-13.7 QD PHE 50 - HB3 HIS 351 far 0 95 0 - 7.7-17.0 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 8.3-12.2 HD2 HIS 51 - HB3 HIS 351 far 0 100 0 - 8.8-20.9 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.3-4.0 4.3=100 H TYR 52 - HB3 HIS 351 far 0 100 0 - 9.5-19.3 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 5 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.5-3.9 4.0=94, 782/1.8=82, 796/2038=36, 320/4.0=32...(9) H ALA 63 - HB3 HIS 351 far 0 100 0 - 6.0-20.6 H THR 56 - HB3 HIS 351 far 0 90 0 - 6.2-20.4 H THR 56 - HB3 HIS 51 far 0 90 0 - 8.8-10.3 H HIS 51 - HB3 HIS 351 far 0 99 0 - 9.4-21.5 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 5 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.8-4.0 4.0=100 QD PHE 50 + HB2 HIS 51 OK 67 95 75 94 4.1-5.2 4.5/782=54, 81/2041=53, 278/2051=42, 6.4=33...(6) QE PHE 92 - HB2 HIS 351 far 0 96 0 - 7.8-14.6 QD PHE 50 - HB2 HIS 351 far 0 95 0 - 8.8-17.8 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.5-2.9 782=98, 784/1.8=77, 796/2041=44, 320/4.0=31...(8) H ALA 63 - HB2 HIS 351 far 0 100 0 - 6.0-21.0 H THR 56 - HB2 HIS 51 far 0 90 0 - 7.4-9.9 H THR 56 - HB2 HIS 351 far 0 90 0 - 7.8-20.8 H ALA 63 - HB2 HIS 51 far 0 100 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.56 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 4.1-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.4-2.2 1713=72, 1727/791=70, 246/2.1=56, 1717/2.5=42...(21) QB ALA 95 + QB TYR 352 OK 47 100 48 99 2.1-7.9 8175/2.1=86, 8176/3.9=51, 8164/262=50, 5.7/8179=32...(11) QG ARG 48 - QB TYR 352 far 0 100 0 - 8.1-15.6 QG ARG 48 - QB TYR 52 far 0 100 0 - 8.5-11.2 QG ARG 66 - QB TYR 352 far 0 76 0 - 8.7-15.7 QG ARG 66 - QB TYR 52 far 0 76 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 96 + QB TYR 52 OK 85 100 85 100 2.8-4.6 252/2.1=91, 1749=56, 240/3.9=55, ~251=48...(15) QD2 LEU 96 - QB TYR 352 far 5 100 5 - 4.8-7.0 Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 5.12 A increased from 4.82 A): 3 out of 15 assignments used, quality = 0.97: HD2 PRO 97 + QB TYR 52 OK 94 99 95 100 3.3-4.6 3426/2.1=83, ~241=68, 789/791=66, 1.8/3382=64...(14) HD3 PRO 58 + QB TYR 352 OK 32 100 48 68 1.3-11.5 2161/2.1=20, 2160/3.9=17, 8181/8179=17, 2163/847=14...(9) HD3 PRO 58 + QB TYR 52 OK 21 100 23 92 5.2-7.0 ~245=61, 2161/2.1=49, 2160/3.9=40, 8181/2060=16...(7) HA3 GLY 94 - QB TYR 352 poor 13 73 35 52 3.3-13.9 8.4/8179=21, 3.4/1114=20, 4.9/2059=18, 1751/1749=3...(6) HA GLU 113 - QB TYR 352 far 2 93 3 - 5.4-14.3 HA GLU 54 - QB TYR 52 far 2 85 3 - 5.6-6.4 HA GLU 54 - QB TYR 352 far 0 85 0 - 5.9-12.5 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.1-7.5 HD2 PRO 97 - QB TYR 352 far 0 99 0 - 6.5-11.2 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.4-8.6 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 7.7-15.9 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.6-10.3 HA GLU 113 - QB TYR 52 far 0 93 0 - 9.0-12.6 HA ARG 48 - QB TYR 352 far 0 78 0 - 9.2-15.8 HA VAL 104 - QB TYR 52 far 0 92 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.88 A increased from 3.45 A): 2 out of 19 assignments used, quality = 0.78: QB ALA 63 + HA GLN 64 OK 61 62 100 99 3.5-4.0 1697/3.0=71, 5.0=48, 2321/3.7=43, 934/3.6=36...(12) QB ALA 117 + HA GLU 114 OK 44 59 98 76 1.8-3.1 1296/577=53, ~1292=12, 1693/6.9=12, 5.8/3882=11...(7) HB3 LEU 68 - HA GLN 64 far 2 50 5 - 4.4-7.6 QB ALA 117 - HA TYR 352 far 0 93 0 - 5.3-16.6 QB ALA 63 - HA TYR 352 far 0 95 0 - 5.3-15.6 QB ALA 63 - HA GLU 414 far 0 60 0 - 5.6-15.3 HB2 LEU 96 - HA GLU 414 far 0 65 0 - 5.9-19.5 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 6.0-8.4 QB ALA 117 - HA GLU 414 far 0 59 0 - 6.2-15.6 QB ALA 63 - HA GLN 364 far 0 62 0 - 6.3-13.1 QB ALA 63 - HA GLU 114 far 0 60 0 - 6.6-14.7 HB3 LEU 68 - HA GLN 364 far 0 50 0 - 6.7-18.3 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.0-8.5 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 7.3-12.2 QG ARG 108 - HA GLU 414 far 0 65 0 - 7.8-24.6 QG ARG 108 - HA GLU 114 far 0 65 0 - 8.3-10.7 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 8.7-14.5 QB ALA 117 - HA GLN 364 far 0 61 0 - 9.2-17.4 QB ALA 117 - HA TYR 52 far 0 93 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.2-2.3 2.1=100 QD TYR 52 - QB TYR 352 far 2 98 3 - 4.3-8.6 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QE TYR 52 - QB TYR 352 far 10 100 10 - 3.9-8.2 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 50 + QB TYR 52 OK 96 97 100 100 1.9-4.2 2071/2.5=88, 262=84, 797/4.0=50, 1723/1713=44...(10) QE PHE 50 - QB TYR 352 far 0 97 0 - 5.9-10.7 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 2.1-2.3 3.4=100 H TYR 52 - QB TYR 352 far 0 100 0 - 4.9-12.2 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.4-3.9 4.0=100 H GLU 54 - QB TYR 52 far 12 93 13 - 4.6-6.4 H GLU 53 - QB TYR 352 far 0 100 0 - 5.8-13.2 H GLU 54 - QB TYR 352 far 0 93 0 - 7.6-14.2 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 3 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.2-5.2 2.2/41=100, 5.7=85, ~149=61, ~62=61...(13) QE TYR 52 - HA TYR 352 far 0 100 0 - 6.6-10.9 QE TYR 52 - HA GLU 414 far 0 67 0 - 7.8-14.9 Violated in 1 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 1.8-2.9 3.7=100 QD TYR 52 - HA TYR 352 far 0 92 0 - 6.7-11.5 QD TYR 52 - HA GLU 414 far 0 58 0 - 8.3-15.8 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 2 out of 13 assignments used, quality = 1.00: HD2 HIS 51 + HA TYR 52 OK 96 100 100 96 3.2-4.3 69=63, 2089/2084=50, 67/5.3=39, 152/2.9=33...(7) QD PHE 50 + HA TYR 52 OK 91 97 95 99 4.3-5.3 2.2/2071=85, ~262=52, ~2065=42, 278/8166=35...(11) QD PHE 50 - HA GLN 64 far 5 64 8 - 4.5-6.2 QE PHE 92 - HA GLU 414 far 3 59 5 - 3.0-12.5 QE PHE 92 - HA TYR 52 far 2 93 3 - 5.0-9.3 QD PHE 50 - HA GLN 364 far 0 64 0 - 5.4-15.8 QE PHE 92 - HA GLU 114 far 0 59 0 - 5.7-7.4 QE PHE 92 - HA TYR 352 far 0 93 0 - 6.0-11.0 HD2 HIS 51 - HA TYR 352 far 0 100 0 - 6.9-17.1 QD PHE 50 - HA TYR 352 far 0 97 0 - 7.5-15.2 QE PHE 92 - HA GLN 364 far 0 61 0 - 8.5-14.6 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.7-12.1 QD PHE 50 - HA GLU 414 far 0 63 0 - 9.2-19.5 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 = 0.91: QE PHE 50 + HA TYR 52 OK 91 100 95 96 2.5-4.0 262/2.5=67, 72=52, 797/2073=37, 2.2/2070=28...(9) QE PHE 50 - HA GLN 64 far 3 69 5 - 4.3-6.6 QE PHE 50 - HA GLU 414 far 0 67 0 - 7.1-17.6 QE PHE 50 - HA GLN 364 far 0 69 0 - 7.3-14.4 QE PHE 50 - HA TYR 352 far 0 100 0 - 8.0-14.0 QE PHE 50 - HA GLU 114 far 0 67 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 H TYR 52 - HA TYR 352 far 0 100 0 - 6.2-15.7 H GLN 71 - HA GLN 64 far 0 68 0 - 8.0-10.0 H TYR 52 - HA GLN 364 far 0 69 0 - 8.4-20.1 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.1 799=94, 150/41=32, 801/2084=28, 797/2071=18...(7) H GLU 54 - HA TYR 52 far 0 93 0 - 5.1-6.3 H ARG 44 - HA GLN 364 far 0 41 0 - 8.1-22.5 H GLU 53 - HA TYR 352 far 0 100 0 - 8.9-17.1 H GLU 53 - HA GLU 414 far 0 68 0 - 9.0-21.6 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 3.7-4.2 1624=93, 1294/3.0=79, ~533=33, ~631=32...(11) QG2 THR 56 + HA GLU 53 OK 60 65 98 94 3.6-4.3 ~2120=32, ~2101=28, 1766/3.3=24, 704=23...(15) QB ALA 116 - HA ALA 417 far 5 96 5 - 3.1-8.9 QG2 THR 56 - HA ALA 417 far 3 62 5 - 3.7-12.9 QG2 THR 56 - HA GLU 353 far 0 65 0 - 5.9-14.2 QG2 THR 56 - HA ALA 117 far 0 62 0 - 6.1-12.0 QB ALA 116 - HA GLU 353 far 0 98 0 - 7.8-13.6 QB ALA 116 - HA GLU 53 far 0 98 0 - 8.8-12.7 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 2.2-2.4 2.5=100 HB3 GLU 53 - QG GLU 353 far 0 100 0 - 7.1-19.4 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 8.4-12.6 HB3 ARG 124 - QG GLU 53 far 0 100 0 - 9.0-17.4 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 9.3-17.5 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 55 + QG GLU 53 OK 97 99 98 100 1.9-3.2 1710=98, 1709/2.5=63, 1707/814=41, 5.2/2078=27...(13) QB ALA 55 - QG GLU 353 far 0 99 0 - 6.4-16.5 Violated in 0 structures by 0.00 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.5-3.0 1766=56, 2081/2.5=49, 2082/2.5=48, 818/814=46...(18) QG2 THR 56 - QG GLU 353 far 0 99 0 - 6.5-13.8 HB3 LEU 62 - QG GLU 353 far 0 76 0 - 7.8-17.1 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 9.5-13.3 HG3 GLN 91 - QG GLU 353 far 0 96 0 - 9.9-16.2 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 7 assignments used, quality = 0.00: QD2 LEU 118 + QG GLU 353 far 0 100 0 - 7.3-16.6 QG2 ILE 100 + QG GLU 53 far 0 87 0 - 7.7-9.5 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 7.7-9.9 HB3 LEU 96 + QG GLU 353 far 0 100 0 - 9.0-15.7 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 9.4-12.3 QD1 LEU 118 + QG GLU 353 far 0 93 0 - 9.5-16.4 QG2 ILE 100 + QG GLU 353 far 0 87 0 - 9.7-13.5 Violated in 20 structures by 2.45 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.4 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 4.4-7.1 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 6.1-9.0 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 6.9-17.1 QG GLU 53 - HB3 GLU 353 far 0 100 0 - 7.1-19.4 HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.68 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 3.8-4.6 2078/2.5=83, 2082/1.8=77, 2.1/2101=56, 818/816=53...(16) QG2 THR 56 - HB3 GLU 353 far 0 93 0 - 6.2-16.0 Violated in 0 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.75 A increased from 4.22 A): 1 out of 8 assignments used, quality = 0.93: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 3.3-4.9 2078/2.5=84, 2081/1.8=81, 818/815=59, 5.2/1709=52...(19) ?HB3 LEU 73 - QB ARG 70 far 9 71 13 - 4.9-6.6 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 6.7-16.5 QG2 THR 56 - HB2 GLU 353 far 0 93 0 - 7.5-15.9 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 7.9-12.6 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 8.9-11.9 HB3 LEU 62 - QB ARG 370 far 0 72 0 - 9.4-14.6 Violated in 2 structures by 0.01 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.2 2.5=100 ?HB3 LEU 73 - QB ARG 370 poor 9 43 20 - 3.0-14.8 HG3 ARG 70 - QB ARG 370 far 2 72 3 - 3.7-12.0 QB ALA 117 - HB2 GLU 353 far 0 76 0 - 6.7-18.9 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.7-9.6 HB3 ARG 78 - QB ARG 370 far 0 72 0 - 7.8-15.9 QB ALA 63 - QB ARG 370 far 0 86 0 - 8.0-13.7 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.5-10.1 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.8-11.8 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 9.4-12.5 QB ALA 63 - 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 7 assignments used, quality = 0.96: HA TYR 52 + QG GLU 53 OK 96 100 100 96 3.3-3.9 2073/801=62, 41/2088=53, 2068/2087=29, 6.5=27...(9) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 6.1-8.2 HA TYR 52 - QG GLU 353 far 0 100 0 - 7.6-16.7 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 7.7-11.9 HA GLU 114 - QG GLU 353 far 0 95 0 - 8.0-20.2 HA ALA 63 - QG GLU 53 far 0 100 0 - 9.7-12.9 HA GLN 64 - QG GLU 53 far 0 83 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 4.6-5.1 5.0/1710=64, 2183/2087=60, 2186/814=59, 2184/2088=58...(20) HD2 PRO 97 - QG GLU 53 far 15 99 15 - 5.1-7.5 HD3 PRO 58 - QG GLU 353 far 0 97 0 - 6.1-13.4 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.3-8.3 HD3 PRO 98 - QG GLU 353 far 0 98 0 - 6.3-18.8 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 6.5-14.5 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 6.6-12.1 HA GLU 113 - QG GLU 353 far 0 63 0 - 8.0-18.1 HA GLU 113 - QG GLU 53 far 0 63 0 - 9.2-17.9 HA GLU 54 - QG GLU 353 far 0 100 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.27: HB2 HIS 51 + QG GLU 53 OK 27 100 28 99 3.8-6.8 2050/2.5=72, 4.0/2089=61, 6.0/2084=43, 5.3/2092=40...(8) HB2 HIS 51 - QG GLU 353 far 0 100 0 - 6.5-20.0 Violated in 20 structures by 1.73 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.3-5.5 2.2/2088=88, 236/2078=71, 2183/2085=60, 2068/2084=54...(11) QE TYR 52 - QG GLU 353 far 0 99 0 - 7.1-11.2 Violated in 1 structures by 0.01 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.3-4.4 41/2084=68, 2.2/2087=60, 150/801=55, 248/2078=53...(13) QD TYR 52 - QG GLU 353 far 0 99 0 - 5.6-12.2 Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.73 A increased from 4.21 A): 1 out of 6 assignments used, quality = 0.93: HD2 HIS 51 + QG GLU 53 OK 93 100 98 96 3.4-4.8 67/3.3=59, 4.0/2086=51, 4.2/2092=43, 69/2084=35...(7) HD2 HIS 51 - QG GLU 353 far 5 100 5 - 4.6-17.3 QD PHE 50 - QG GLU 53 far 2 93 3 - 5.3-7.2 QE PHE 92 - QG GLU 53 far 0 97 0 - 7.1-10.9 QD PHE 50 - QG GLU 353 far 0 93 0 - 7.7-16.3 QE PHE 92 - QG GLU 353 far 0 97 0 - 8.2-12.5 Violated in 3 structures by 0.05 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 = 0.56: QE PHE 50 + QG GLU 53 OK 56 76 90 83 4.4-6.1 797/801=48, 262/6.5=36, 72/2084=29, 8.4/2086=26 QE PHE 50 - QG GLU 353 far 0 76 0 - 8.0-15.3 QD PHE 47 - QG GLU 53 far 0 73 0 - 9.7-13.4 Violated in 15 structures by 0.20 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.94: H THR 56 + QG GLU 53 OK 94 95 100 100 1.8-2.1 814=91, 3.6/1710=61, 815/2.5=59, 2094/2.5=51...(11) H HIS 51 - QG GLU 53 far 15 100 15 - 4.3-6.8 H THR 56 - QG GLU 353 far 0 95 0 - 7.4-17.4 H ALA 63 - QG GLU 53 far 0 100 0 - 7.6-10.8 H HIS 51 - QG GLU 353 far 0 100 0 - 7.9-19.5 H ALA 63 - QG GLU 353 far 0 100 0 - 9.1-17.0 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 5.49 A increased from 4.88 A): 1 out of 4 assignments used, quality = 1.00: HE1 HIS 51 + QG GLU 53 OK 100 100 100 100 3.8-5.5 260/2.5=91, 259/2.5=83, 64/3.3=79, 4.2/2089=68...(6) HE1 HIS 51 - QG GLU 353 far 10 100 10 - 5.1-18.9 H GLN 64 - QG GLU 53 far 0 68 0 - 7.8-10.8 H GLN 64 - QG GLU 353 far 0 68 0 - 10.0-17.3 Violated in 1 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 98 100 100 98 1.7-2.1 801=62, 803/2.5=51, 802/2.5=48, 2073/2084=38...(13) H GLU 54 + QG GLU 53 OK 30 97 33 97 3.8-4.4 718/3.3=46, 4.8=36, 4.6/801=28, 3.0/2085=27...(15) H GLU 54 - QG GLU 353 far 0 97 0 - 7.6-17.3 H GLU 53 - QG GLU 353 far 0 100 0 - 7.9-17.4 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 4.2-4.8 816=85, 2091/2.5=84, 815/1.8=77, 4.0/2081=58...(13) H HIS 51 - HB3 GLU 53 far 0 97 0 - 5.7-7.4 H THR 56 - HB3 GLU 353 far 0 85 0 - 6.2-19.8 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 = 0.99: H GLU 53 + HB3 GLU 53 OK 98 99 100 99 2.6-3.3 803=80, 802/1.8=61, 801/2.5=53, 2073/6.1=21...(10) H GLU 54 + HB3 GLU 53 OK 62 89 73 96 3.6-4.1 718/3.0=52, 4.6=47, 2097/1.8=35, 4.6/803=33...(13) H GLU 53 - HB3 GLU 353 far 0 99 0 - 9.2-20.3 H GLU 54 - HB3 GLU 353 far 0 89 0 - 10.0-20.4 Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 2.4-4.4 815=94, 2091/2.5=83, 816/1.8=79, 1707/1709=77...(14) H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.1-8.8 H THR 56 - HB2 GLU 353 far 0 99 0 - 7.5-19.5 H GLU 90 - QB ARG 370 far 0 58 0 - 8.9-16.8 H ALA 63 - QB ARG 70 far 0 86 0 - 9.2-11.5 H GLU 90 - QB ARG 70 far 0 58 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 5 assignments used, quality = 0.99: H GLU 53 + HB2 GLU 53 OK 96 99 100 97 3.4-3.7 4.0=67, 803/1.8=63, 801/2.5=51, 2073/6.1=19...(10) H GLU 54 + HB2 GLU 53 OK 84 89 100 95 2.6-3.4 718/3.0=49, 4.6=44, 4.6/802=30, 2095/1.8=27...(14) H ARG 44 - QB ARG 370 far 0 46 0 - 5.2-19.2 H ARG 44 - QB ARG 70 far 0 46 0 - 7.5-9.6 H GLU 54 - HB2 GLU 353 far 0 89 0 - 9.5-19.7 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.74: H GLN 71 + QB ARG 70 OK 53 53 100 99 2.2-2.6 4.0=83, 222/3.3=40, 285/2.5=33, 274/3.2=30...(15) H ARG 74 + QB ARG 70 OK 46 74 65 96 3.3-4.8 2610/2.5=57, 3659/2.5=36, 2604/2.5=29, 2605/3.2=29...(16) H ARG 74 - QB ARG 370 far 0 74 0 - 5.5-12.9 H GLN 71 - QB ARG 370 far 0 53 0 - 7.1-12.8 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.8-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 85 89 100 96 2.1-2.3 718=87, 2097/3.0=23, 2095/3.0=19, 3.0/2182=17...(11) H GLU 53 - HA ALA 417 far 0 97 0 - 5.6-18.6 H GLU 54 - HA ALA 417 far 0 85 0 - 7.3-19.2 H GLU 53 - HA GLU 353 far 0 99 0 - 8.7-18.3 H GLU 54 - HA GLU 353 far 0 89 0 - 8.9-18.3 H GLU 53 - HA ALA 117 far 0 97 0 - 9.4-15.9 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 5.44 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 53 + HB THR 56 OK 97 97 100 100 4.3-5.3 2081/2.1=88, ~2078=71, ~2082=70, 4.0/2120=68...(18) HB3 GLU 53 - HB THR 356 far 0 97 0 - 6.4-20.9 HG2 ARG 123 - HB THR 56 far 0 83 0 - 8.9-14.8 Violated in 2 structures by 0.02 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.68: HB3 GLU 60 + HB THR 56 OK 51 98 53 100 3.4-5.6 1.8/2332=77, 2233/2.1=74, 3.0/2105=55, ~2465=51...(14) HB2 GLU 53 + HB THR 56 OK 35 78 45 99 3.1-5.7 2.5/2103=45, 2082/2.1=43, 815/4.1=43, 1.8/2101=41...(15) QB GLU 54 - HB THR 56 far 0 78 0 - 6.7-7.3 QB ARG 123 - HB THR 56 far 0 78 0 - 7.7-13.7 HB2 GLU 113 - HB THR 356 far 0 81 0 - 7.9-20.9 HB2 GLU 53 - HB THR 356 far 0 78 0 - 8.0-20.7 QB GLU 54 - HB THR 356 far 0 78 0 - 8.3-16.5 HB3 GLU 60 - HB THR 356 far 0 98 0 - 9.3-16.5 Violated in 10 structures by 0.14 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 100 100 100 100 1.8-3.1 2078/2.1=72, 2091/2119=48, 1710/8150=45, 2.5/2101=38...(17) HB2 GLU 60 + HB THR 56 OK 49 78 63 100 3.8-5.1 2332=94, 2236/2.1=58, 3.0/2105=53, ~2233=50...(14) QG GLU 53 - HB THR 356 far 0 100 0 - 7.3-18.2 HB3 GLN 64 - HB THR 56 far 0 99 0 - 8.8-10.4 HB2 GLU 60 - HB THR 356 far 0 78 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 60 + HB THR 56 far 10 100 10 - 4.4-5.5 HB2 PRO 58 + HB THR 56 far 0 92 0 - 9.2-9.9 Violated in 20 structures by 0.81 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.94: HG3 GLU 60 + HB THR 56 OK 94 95 100 100 3.0-4.2 1765/2.1=83, 3.0/2332=67, ~2231=58, ~2233=42...(13) HB2 PRO 58 - HB THR 56 far 0 68 0 - 9.2-9.9 QG GLU 99 - HB THR 356 far 0 60 0 - 9.2-19.2 QG GLU 99 - HB THR 56 far 0 60 0 - 9.6-12.5 HG2 GLN 101 - HB THR 356 far 0 99 0 - 9.8-21.5 Violated in 0 structures by 0.00 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 3.9-4.1 4.5=84, 1707/3.0=76, 8150/3.0=68, 826/3.6=47...(10) QB ALA 55 - HA THR 356 far 0 100 0 - 7.3-17.3 Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 2 out of 5 assignments used, quality = 1.00: QG GLU 53 + HA THR 56 OK 100 100 100 100 3.7-4.5 2091/3.0=72, 2078/3.2=71, 1710/2106=62, 2103/110=52...(20) HB2 GLU 60 + HA THR 56 OK 70 78 90 100 3.1-5.2 2332/3.0=75, 1.8/2109=66, 2236/3.2=57, ~2233=49...(12) QG GLU 53 - HA THR 356 far 2 100 3 - 5.0-17.1 HB2 LEU 118 - HA THR 356 far 0 65 0 - 7.4-21.8 HB2 GLU 60 - HA THR 356 far 0 78 0 - 8.6-15.0 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 3.2-5.7 2229/3.2=91, 3.0/2109=77, ~2231=69, 2105/110=67...(15) QG GLU 99 - HA THR 356 far 0 97 0 - 7.5-18.9 HG3 GLU 60 - HA THR 356 far 0 100 0 - 8.1-16.4 HG2 GLN 101 - HA THR 356 far 0 71 0 - 8.7-21.9 Violated in 1 structures by 0.01 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 1 out of 10 assignments used, quality = 0.95: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 3.3-5.4 2233/3.2=79, ~2332=62, 3.0/2108=59, ~2465=59...(14) HB2 GLU 53 - HA THR 56 far 7 87 8 - 5.0-7.2 HB2 GLU 53 - HA THR 356 far 2 87 3 - 5.5-19.5 QB GLU 54 - HA THR 356 far 0 68 0 - 6.3-15.9 QB ARG 123 - HA THR 56 far 0 87 0 - 6.5-13.2 QB GLU 54 - HA THR 56 far 0 68 0 - 6.5-7.3 HB2 GLU 113 - HA THR 356 far 0 71 0 - 7.2-20.9 HB2 PRO 109 - HA THR 356 far 0 100 0 - 8.8-23.7 QB ARG 123 - HA THR 356 far 0 87 0 - 9.3-17.8 HB VAL 104 - HA THR 356 far 0 68 0 - 9.3-22.2 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 3 assignments used, quality = 0.00: HG2 ARG 123 + HA THR 56 far 0 89 0 - 6.7-13.5 HB2 LEU 122 + HA THR 356 far 0 98 0 - 9.0-21.9 HG2 GLN 91 + HA THR 356 far 0 100 0 - 9.5-21.3 Violated in 20 structures by 7.36 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 7 assignments used, quality = 0.00: HD2 PRO 97 - HA THR 356 lone 3 76 33 13 4.2-18.2 3428/3.6=7, 1764/3.2=4, 3426/44=2 HA GLU 54 - HA THR 56 far 0 97 0 - 5.9-6.7 HD3 PRO 58 - HA THR 56 far 0 68 0 - 6.1-6.9 HA GLU 54 - HA THR 356 far 0 97 0 - 6.3-16.8 HD3 PRO 98 - HA THR 356 far 0 99 0 - 6.9-22.9 HD2 PRO 97 - HA THR 56 far 0 76 0 - 7.6-10.4 HD3 PRO 58 - HA THR 356 far 0 68 0 - 9.4-12.9 Violated in 19 structures by 0.72 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 61 + QB ALA 55 far 0 100 0 - 7.0-8.9 HB2 ARG 124 + QB ALA 55 far 0 100 0 - 7.6-17.3 HG LEU 96 + QB ALA 355 far 0 83 0 - 8.7-16.8 QB ALA 61 + QB ALA 355 far 0 100 0 - 8.7-12.9 HB3 GLU 113 + QB ALA 355 far 0 73 0 - 9.2-19.6 HB2 ARG 124 + QB ALA 355 far 0 100 0 - 9.3-21.8 HG LEU 96 + QB ALA 55 far 0 83 0 - 9.8-12.0 Violated in 20 structures by 4.28 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 5.0=100 HD3 PRO 98 - QB ALA 355 far 2 100 3 - 5.5-18.8 HD2 PRO 97 - QB ALA 355 far 2 95 3 - 5.6-15.2 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 6.6-9.2 HA GLU 54 - QB ALA 355 far 0 100 0 - 6.8-14.6 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 7.3-12.9 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.9-8.3 HD3 PRO 58 - QB ALA 355 far 0 90 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 + HA ALA 55 far 0 85 0 - 5.3-5.7 QG2 THR 56 + HA ALA 355 far 0 85 0 - 8.3-15.3 Violated in 20 structures by 1.15 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 3.7-4.1 808/2.9=79, 5.3=65, 2.5/2117=60, ~809=44...(7) QB GLU 54 - HA ALA 355 far 2 100 3 - 4.7-14.8 HB3 PRO 97 - HA ALA 355 lone 0 83 33 1 3.3-20.0 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 7.1-11.9 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 7.7-9.5 HB3 PRO 98 - HA ALA 355 far 0 68 0 - 8.4-26.2 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 7 assignments used, quality = 0.00: HB2 ARG 124 + HA ALA 55 far 0 71 0 - 7.2-18.8 HG LEU 122 + HA ALA 355 far 0 96 0 - 7.7-23.2 HG LEU 118 + HA ALA 355 far 0 96 0 - 8.8-22.3 QB ALA 61 + HA ALA 55 far 0 60 0 - 8.9-10.9 HB3 GLU 125 + HA ALA 55 far 0 95 0 - 9.4-19.7 HB2 ARG 124 + HA ALA 355 far 0 71 0 - 9.5-24.4 QB ALA 61 + HA ALA 355 far 0 60 0 - 9.9-14.8 Violated in 20 structures by 4.15 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 5.04 A increased from 4.74 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.6-4.8 5.4=83, 2.5/2115=81, 813/3.6=63, ~808=53...(11) HD3 PRO 98 - HA ALA 355 far 12 100 13 - 4.5-22.5 HD2 PRO 97 - HA ALA 355 far 12 95 13 - 4.7-18.2 HA GLU 54 - HA ALA 355 far 0 100 0 - 6.7-15.8 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 7.4-10.5 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.7-8.7 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.62: H GLY 57 + HB THR 56 OK 62 63 100 99 3.3-4.1 4.4=81, 3.6/110=74, 827/2.1=47, 4.6/2119=44...(14) HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.1-6.4 HE21 GLN 59 - HB THR 56 far 0 68 0 - 5.8-13.9 HE21 GLN 59 - HB THR 356 far 0 68 0 - 6.9-14.1 HE21 GLN 101 - HB THR 356 far 0 76 0 - 8.8-22.0 HE21 GLN 101 - HB THR 56 far 0 76 0 - 9.4-15.1 H LEU 122 - HB THR 356 far 0 100 0 - 9.9-21.7 Violated in 1 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.4-2.9 4.1=80, 3.0/110=77, 1773/2.1=65, 3.6/8150=39...(13) H ALA 117 - HB THR 356 far 0 68 0 - 6.5-18.4 H HIS 51 - HB THR 356 far 0 98 0 - 7.1-20.7 H HIS 51 - HB THR 56 far 0 98 0 - 7.3-9.1 H ALA 63 - HB THR 56 far 0 99 0 - 8.5-9.9 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 = 0.80: H GLU 53 + HB THR 56 OK 80 83 100 96 2.5-4.7 4.0/2101=47, 4.8/44=41, 4.4/2103=40, 4.0/2102=26...(11) H GLU 53 - HB THR 356 far 0 83 0 - 7.1-18.7 H GLN 59 - HB THR 56 far 0 78 0 - 7.6-9.6 H GLN 59 - HB THR 356 far 0 78 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.1-3.6 3.6=100 HE21 GLN 59 - HA THR 56 far 0 85 0 - 4.5-12.8 HE21 GLN 64 - HA THR 56 far 0 92 0 - 6.3-8.0 H ALA 95 - HA THR 356 far 0 76 0 - 6.9-20.4 HE21 GLN 59 - HA THR 356 far 0 85 0 - 7.2-12.8 H LEU 122 - HA THR 356 far 0 99 0 - 7.6-20.9 H GLY 57 - HA THR 356 far 0 81 0 - 7.8-15.9 HE21 GLN 101 - HA THR 356 far 0 90 0 - 8.2-22.7 H LEU 122 - HA THR 56 far 0 99 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H HIS 51 - HA THR 356 far 0 100 0 - 6.4-21.2 H THR 56 - HA THR 356 far 0 100 0 - 7.9-17.9 H ALA 63 - HA THR 56 far 0 99 0 - 8.8-10.5 H HIS 51 - HA THR 56 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 5.12 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 99 3.7-5.3 8151/2.1=82, 821/2117=48, 6.8=42, 827/6.1=37...(10) HE21 GLN 59 - HA ALA 55 far 0 76 0 - 7.8-14.7 H GLY 57 - HA ALA 355 far 0 81 0 - 9.1-16.3 HE21 GLN 101 - HA ALA 355 far 0 68 0 - 9.1-22.9 HE21 GLN 59 - HA ALA 355 far 0 76 0 - 9.7-14.8 H ALA 95 - HA ALA 355 far 0 85 0 - 9.9-21.9 Violated in 6 structures by 0.03 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.5 3.6=100 H THR 56 - HA ALA 355 far 0 100 0 - 8.9-18.4 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 2.9=100 H ALA 55 - HA ALA 355 far 0 99 0 - 6.7-18.4 H ASP 120 - HA ALA 355 far 0 90 0 - 6.8-19.3 H ASP 120 - HA ALA 55 far 0 90 0 - 9.8-14.3 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 2.3-2.4 2.9=100 HE21 GLN 59 + HA3 GLY 57 OK 28 100 33 87 3.2-9.3 843/3.7=44, ~399=36, 846/3.7=26, 165/170=24...(8) H ALA 95 - HA3 GLY 357 far 5 100 5 - 4.1-16.5 HE21 GLN 101 - HA3 GLY 357 lone 3 100 30 9 3.1-18.0 2163/3.7=3, 481/170=2, 1194/6.0=1, 2128/1.8=1 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 5.0-11.5 H LEU 122 - HA3 GLY 357 far 0 60 0 - 6.5-16.1 H LEU 122 - HA3 GLY 57 far 0 60 0 - 7.1-11.1 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 8.3-10.1 H ALA 95 - HA3 GLY 57 far 0 100 0 - 8.5-10.5 H GLY 57 - HA3 GLY 357 far 0 100 0 - 8.7-11.6 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 11 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.4-2.9 2.9=100 HE21 GLN 59 + HA2 GLY 57 OK 36 100 43 86 1.8-8.8 843/3.7=41, ~399=34, 846/3.7=24, 165/831=20...(9) H ALA 95 - HA2 GLY 357 far 7 98 8 - 3.7-17.4 HE21 GLN 101 - HA2 GLY 357 lone 2 100 28 8 3.9-19.2 2163/3.7=3, 481/6.6=2, 2127/1.8=1, 1194/6.0=1 HE21 GLN 59 - HA2 GLY 357 far 0 100 0 - 5.1-9.9 H LEU 122 - HA2 GLY 357 far 0 78 0 - 6.1-16.4 H LEU 122 - HA2 GLY 57 far 0 78 0 - 6.6-12.3 H GLY 57 - HA2 GLY 357 far 0 99 0 - 7.4-11.5 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 7.7-9.0 H ALA 95 - HA2 GLY 57 far 0 98 0 - 9.5-11.1 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 9.9-11.4 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 96 3.7-5.4 5.6/2147=49, 6.6=46, 834/3.7=45, 170/1.8=44...(8) H GLU 53 - HA2 GLY 57 far 12 95 13 - 4.5-6.9 H GLU 53 - HA2 GLY 357 far 9 95 10 - 5.0-14.9 H GLU 54 - HA2 GLY 357 far 6 73 8 - 4.6-15.5 H GLU 54 - HA2 GLY 57 far 2 73 3 - 5.0-7.3 H GLN 59 - HA2 GLY 357 far 0 60 0 - 6.2-9.3 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 = 0.93: H GLU 54 + HA3 GLY 57 OK 63 73 98 89 4.9-5.9 ~821=56, ~2185=48, 159/2.9=33, ~822=16 H GLN 59 + HA3 GLY 57 OK 60 60 100 100 3.2-5.8 2129/1.8=89, 6.6=57, 834/3.7=50, 832/3.7=48...(8) H GLU 53 + HA3 GLY 57 OK 52 95 83 67 4.2-6.2 2120/6.2=45, 159/2.9=31, 1775/5.7=11 H GLU 54 - HA3 GLY 357 far 2 73 3 - 5.8-14.1 H GLN 59 - HA3 GLY 357 far 0 60 0 - 6.5-10.4 H GLU 53 - HA3 GLY 357 far 0 95 0 - 6.6-13.4 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 1.8-3.6 2140/1.8=77, 1758/3.0=64, 2.1/2133=59, 238/230=55...(20) QG2 VAL 119 - HB2 PRO 358 far 2 99 3 - 3.0-8.1 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.99: QB ALA 116 + HB2 PRO 58 OK 97 100 98 100 1.4-4.6 2138/1.8=87, 1621/2.3=79, 2.1/2136=69, 1625/2.3=48...(26) QB ALA 116 + HB2 PRO 358 OK 41 100 45 91 3.4-6.6 8135/3.9=57, ~8252=56, 162/156=13, 176/168=10...(13) Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 1.7-4.5 2.1/2131=86, 174/168=71, 2139/1.8=68, ~2140=64...(19) QG1 VAL 119 - HB2 PRO 358 far 2 100 3 - 5.2-9.5 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.3-11.0 Violated in 1 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 97 - HB2 PRO 358 far 10 100 10 - 4.1-11.8 HD3 PRO 58 - HB2 PRO 358 far 5 100 5 - 3.7-10.0 HD2 PRO 97 - HB2 PRO 58 far 5 100 5 - 4.5-7.9 HA3 GLY 94 - HB2 PRO 358 lone 3 63 38 15 2.3-16.3 6.5/1183=4, ~2163=3, 2141/1.8=2, 112/156=2...(6) HA GLU 113 - HB2 PRO 58 far 0 87 0 - 5.8-9.8 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 6.3-12.2 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 6.9-8.7 HD3 PRO 98 - HB2 PRO 358 far 0 85 0 - 6.9-16.9 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 7.3-10.2 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 7.4-10.6 HA VAL 104 - HB2 PRO 358 far 0 85 0 - 9.3-15.0 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 9.7-12.5 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 9.7-12.9 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 9.7-12.0 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 3.0-3.9 3.0=100 HA TYR 52 - HB2 PRO 58 far 5 100 5 - 4.8-8.3 HD2 PRO 58 - HB2 PRO 358 far 5 97 5 - 4.8-8.7 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 6.1-12.6 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 6.7-13.6 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 8.0-10.4 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 9.3-14.9 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 9.3-12.0 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 7 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.7-4.1 3890/2.3=80, ~2138=60, 117/168=54, 2.1/2132=53...(21) HA ALA 116 - HB2 PRO 358 far 3 100 3 - 4.8-7.6 HA ALA 115 - HB2 PRO 58 far 0 96 0 - 5.4-8.0 HD2 PRO 98 - HB2 PRO 358 far 0 65 0 - 6.2-17.7 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 6.7-10.9 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 7.9-12.1 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 8.3-13.9 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 98 + HB2 PRO 358 far 0 100 0 - 6.5-18.1 HA ALA 102 + HB2 PRO 358 far 0 63 0 - 8.1-19.1 HA PHE 50 + HB2 PRO 58 far 0 85 0 - 8.9-13.2 HA PRO 98 + HB2 PRO 58 far 0 100 0 - 9.1-13.4 Violated in 20 structures by 6.21 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 1.7-3.6 1620=67, 1621/2.3=64, 2132/1.8=41, ~2136=37...(27) QB ALA 116 - HB3 PRO 358 far 10 99 10 - 3.7-5.5 HG3 GLN 91 - HB3 PRO 358 far 0 71 0 - 4.7-14.1 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.1-6.4 QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 6.8-9.7 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 7.4-12.2 Violated in 0 structures by 0.00 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.93 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 119 + HB3 PRO 58 OK 98 98 100 100 2.5-5.3 2.1/2140=92, 2133/1.8=81, ~2131=69, ~1758=56...(18) QG1 VAL 119 - HB3 PRO 358 far 7 98 8 - 4.3-9.1 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 9.5-10.6 QG2 VAL 88 - HB3 PRO 358 far 0 98 0 - 10.0-12.3 Violated in 5 structures by 0.06 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 119 + HB3 PRO 58 OK 96 99 98 100 2.4-3.9 2131/1.8=74, 1758/3.0=63, 2145/3.0=51, 2.1/2139=51...(22) QG2 VAL 119 - HB3 PRO 358 far 5 99 5 - 2.0-7.6 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.1-11.6 HG LEU 65 - HB3 PRO 358 far 0 100 0 - 9.3-12.5 Violated in 8 structures by 0.10 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 15 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 30 100 53 57 3.5-9.0 2153=16, 866/8254=11, 2161/245=9, 834/2176=8...(15) HD2 PRO 97 - HB3 PRO 58 poor 17 100 23 74 3.8-8.2 3426/245=32, 3423/2173=23, 3413/8178=22, 1.8/3379=15...(9) HA3 GLY 94 - HB3 PRO 358 lone 4 63 38 18 1.7-15.6 6.5/8254=8, 2134/1.8=2, ~2163=2, 979/2.3=2...(6) HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 4.9-10.4 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 5.9-8.9 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 6.1-9.5 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 7.2-11.1 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 7.3-11.2 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 7.6-10.5 HD3 PRO 98 - HB3 PRO 358 far 0 85 0 - 8.2-15.5 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 8.6-13.2 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 9.4-12.4 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 9.5-11.9 HA VAL 104 - HB3 PRO 358 far 0 85 0 - 9.7-14.9 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 10 100 10 - 3.8-8.0 HA TYR 52 - HB3 PRO 58 far 10 100 10 - 4.0-8.9 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 5.2-11.3 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 7.8-12.3 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 7.9-10.1 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 8.5-11.1 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 9.3-13.2 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 13 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 HB2 GLN 101 - HD2 PRO 358 poor 18 71 25 - 3.7-16.3 HG3 PRO 97 - HD2 PRO 58 far 13 87 15 - 3.9-8.4 HB3 PRO 58 - HD2 PRO 358 far 10 99 10 - 3.8-8.0 HG3 GLN 101 - HD2 PRO 358 lone 2 60 38 9 2.8-16.4 ~2155=5, 1.8/2144=3 QB GLN 59 - HD2 PRO 358 far 2 63 3 - 4.7-10.3 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 5.2-12.3 QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.4-6.1 HG3 PRO 98 - HD2 PRO 358 far 0 83 0 - 6.3-19.3 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 6.6-12.3 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 7.5-10.7 QB GLN 105 - HD2 PRO 358 far 0 95 0 - 9.2-19.4 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 9.6-12.3 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 7 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 58 - HD2 PRO 358 far 5 100 5 - 4.8-8.7 HG2 GLN 101 - HD2 PRO 358 lone 4 73 38 15 2.0-15.6 2155/1.8=8, 3503/927=4, 3505/931=2, 1.8/2143=2 HB2 PRO 98 - HD2 PRO 358 far 0 100 0 - 5.6-20.0 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 6.4-9.3 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 6.4-11.1 QG GLN 105 - HD2 PRO 358 far 0 100 0 - 7.6-19.3 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 = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 1.2-3.9 1758/1.8=91, 2140/3.0=73, 2131/3.0=72, 238/48=69...(14) QG2 VAL 119 - HD2 PRO 358 far 10 99 10 - 3.5-8.6 Violated in 1 structures by 0.01 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 13 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 97 - HD2 PRO 358 far 2 100 3 - 3.6-11.9 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 3.9-5.8 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 4.4-6.9 HD3 PRO 58 - HD2 PRO 358 far 0 100 0 - 4.4-8.8 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 4.7-18.0 HD3 PRO 98 - HD2 PRO 358 far 0 85 0 - 5.7-16.6 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 6.9-11.7 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 7.1-10.9 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.4-12.4 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 8.8-12.1 HA VAL 104 - HD2 PRO 358 far 0 85 0 - 9.0-17.2 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 9.0-13.2 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 HA ALA 117 - HD2 PRO 358 far 2 89 3 - 3.9-12.0 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 5.2-8.7 HA2 GLY 57 - HD2 PRO 358 far 0 90 0 - 6.0-10.0 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 6.2-8.1 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 7.0-13.9 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.3-7.5 HA THR 56 - HD2 PRO 358 far 0 60 0 - 7.8-14.1 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.9-8.4 HA GLU 60 - HD2 PRO 358 far 0 100 0 - 8.3-13.2 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 2.3-2.9 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 0 99 0 - 6.6-9.3 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 2 100 3 - 5.2-9.2 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 358 far 2 100 3 - 3.4-14.4 HD2 PRO 58 - HD3 PRO 358 far 0 100 0 - 4.4-8.8 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 5.7-8.1 HA GLU 114 - HD3 PRO 358 far 0 98 0 - 8.6-14.8 HA GLU 114 - HD3 PRO 58 far 0 98 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.5-2.9 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 0 99 0 - 6.0-9.7 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 12 100 13 - 4.2-10.5 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 14 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 4.0-4.7 3.2/834=61, 4.0/859=40, ~832=38, ~836=38...(11) HB3 PRO 58 + HD3 PRO 358 OK 35 96 53 69 3.5-9.0 2141=19, 8257/1623=15, 8254/866=11, 245/2161=10...(17) HB2 GLN 101 - HD3 PRO 358 far 3 57 5 - 4.3-17.7 HG3 PRO 97 - HD3 PRO 358 far 2 95 3 - 4.7-14.0 QB GLN 59 - HD3 PRO 358 far 0 76 0 - 5.4-9.1 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 5.6-9.4 HG3 PRO 98 - HD3 PRO 358 far 0 92 0 - 7.1-21.1 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 8.9-12.3 QB GLU 114 - HD3 PRO 358 far 0 65 0 - 9.1-15.1 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 9.4-14.5 QB GLN 105 - HD3 PRO 358 far 0 99 0 - 9.4-20.5 QB GLU 114 - HD3 PRO 58 far 0 65 0 - 9.5-13.1 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 10.0-12.3 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 8 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 - HD3 PRO 58 far 7 99 8 - 2.9-7.7 HG2 PRO 58 - HD3 PRO 358 far 5 100 5 - 2.2-8.1 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 4.6-13.4 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 4.9-14.9 HB VAL 119 - HD3 PRO 358 far 0 99 0 - 5.2-12.9 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.8-8.6 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 5.8-10.2 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLN 101 - HD3 PRO 358 poor 12 73 38 43 2.6-17.1 3599/8242=29, 3505/1751=5, 1183/2162=4, 3.5/2163=3...(7) HB2 PRO 58 - HD3 PRO 358 far 5 100 5 - 3.7-10.0 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 5.2-8.5 HB2 PRO 98 - HD3 PRO 358 far 0 100 0 - 6.8-21.6 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 8.0-12.3 QG GLN 105 - HD3 PRO 358 far 0 100 0 - 8.1-20.4 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.96 A increased from 4.18 A): 2 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + HD3 PRO 58 OK 96 99 98 100 1.9-4.9 1758=92, 2145/1.8=88, 2140/3.0=82, 2131/3.0=81...(17) QG2 VAL 119 + HD3 PRO 358 OK 31 99 50 62 2.5-9.6 238/2160=17, 1753/1751=17, 8189/49=13, 2140/2141=13...(9) Violated in 3 structures by 0.06 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 2.3-2.3 2.3=100 HD3 PRO 58 - HG2 PRO 358 far 5 100 5 - 2.2-8.1 HD2 PRO 97 - HG2 PRO 358 far 5 100 5 - 2.4-13.2 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 4.2-18.4 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 5.2-9.0 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 5.9-10.4 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 6.0-10.8 HD3 PRO 98 - HG2 PRO 358 far 0 85 0 - 6.3-18.1 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.8-8.1 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 7.5-12.9 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 7.6-16.6 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 7.8-11.4 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 9.5-12.8 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 9 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 5 100 5 - 2.7-8.2 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 5.0-14.3 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 6.0-9.5 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 7.1-13.0 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 7.4-10.8 HA LEU 68 - HG2 PRO 340 far 0 58 0 - 8.7-23.4 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 9.6-13.0 HA LEU 68 - HG2 PRO 40 far 0 58 0 - 9.7-13.0 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 10 99 10 - 3.7-9.6 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 2.7-4.3 48/1.8=96, 230/3.0=85, 46/3.6=84, 238/1758=72...(16) QE TYR 52 + HD3 PRO 358 OK 41 96 53 82 2.0-10.1 2179/2.3=23, 2.2/2161=21, 2180/1.8=20, 238/2156=15...(13) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 5.50 A increased from 4.74 A): 2 out of 2 assignments used, quality = 0.94: QD TYR 52 + HD3 PRO 58 OK 90 90 100 100 4.4-5.5 ~48=87, 245/3.0=85, 42/3.6=78, 250/1758=70...(18) QD TYR 52 + HD3 PRO 358 OK 38 90 50 84 1.4-10.9 2.2/2160=25, ~2179=19, 2.1/2061=17, ~2180=17...(14) Violated in 0 structures by 0.00 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.42 A increased from 5.10 A): 3 out of 6 assignments used, quality = 0.89: HE22 GLN 59 + HD3 PRO 58 OK 74 81 93 99 1.7-7.0 1.7/843=62, 866=50, ~846=48, 6.9/834=41...(16) H LEU 96 + HD3 PRO 358 OK 41 100 43 96 1.1-16.3 3.8/8242=77, 8254/3.0=28, 3.0/3341=23, 1183/3.0=16...(18) HE22 GLN 59 + HD3 PRO 358 OK 26 81 38 84 4.7-9.4 8254/3.0=46, 866=17, ~848=17, 8260/3.0=16...(13) QD PHE 92 - HD3 PRO 358 poor 20 89 23 - 4.2-12.7 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 6.3-9.0 H LEU 96 - HD3 PRO 58 far 0 100 0 - 7.2-9.8 Violated in 1 structures by 0.01 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 4 out of 11 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.7-4.8 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 93 99 95 100 1.9-6.8 843=65, 165/834=54, 846/1.8=51, 1.7/866=46...(19) H ALA 95 + HD3 PRO 358 OK 23 96 38 65 3.0-16.6 7.2/8242=31, 4.6/2162=13, 6.3/3341=10, 1112/1751=8...(12) HE21 GLN 59 + HD3 PRO 358 OK 20 99 25 82 4.8-8.9 ~8254=31, 848/3.0=20, 1.7/866=16, 846/1.8=16...(14) HE21 GLN 101 - HD3 PRO 358 poor 18 100 38 48 2.7-18.3 58/49=9, 1200/8242=8, 3.5/2155=8, 1202/1751=7...(13) H LEU 122 - HD3 PRO 58 far 2 85 3 - 5.6-10.3 H GLY 57 - HD3 PRO 358 far 0 97 0 - 6.8-11.1 H LEU 122 - HD3 PRO 358 far 0 85 0 - 7.0-14.5 H ALA 95 - HD3 PRO 58 far 0 96 0 - 8.5-11.0 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 8.6-11.9 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.1-10.1 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 2.7-3.9 834=89, 836/2.3=86, 2181/1.8=84, 2166/2.3=76...(18) H GLN 101 - HD3 PRO 358 poor 19 97 20 - 5.1-17.3 H GLN 59 - HD3 PRO 358 far 4 89 5 - 4.4-7.8 H ALA 116 - HD3 PRO 358 far 0 100 0 - 5.7-12.5 H ALA 116 - HD3 PRO 58 far 0 100 0 - 6.6-9.8 H GLN 101 - HD3 PRO 58 far 0 97 0 - 7.6-11.4 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 5 out of 12 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 96 100 98 99 2.2-5.3 ~843=61, 866/2.3=46, ~846=39, 167/2166=38...(11) HZ PHE 92 + HG3 PRO 58 OK 82 87 95 100 3.1-5.6 169/1.8=86, 168/2.3=84, ~156=61, 116/3.8=59...(11) HE22 GLN 59 + HG3 PRO 358 OK 39 100 50 79 2.4-8.8 8254/2.3=40, ~848=17, 8260/2.3=16, 866/2.3=16...(11) QD PHE 92 + HG3 PRO 358 OK 26 99 45 60 2.0-11.1 8254/2.3=16, ~2175=14, ~157=12, ~2170=9...(10) H LEU 96 + HG3 PRO 358 OK 24 71 43 80 2.0-14.5 3487/8116=44, 8254/2.3=24, ~3341=15, 3.0/984=15...(8) HZ PHE 92 - HG3 PRO 358 poor 19 87 48 45 3.7-9.6 ~2175=14, ~157=12, ~2170=9, ~159=9...(8) QD PHE 92 - HG3 PRO 58 far 2 99 3 - 4.6-7.5 HE22 GLN 107 - HG2 PRO 398 far 0 63 0 - 6.0-21.6 H LEU 96 - HG3 PRO 58 far 0 71 0 - 6.3-10.1 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 7.5-14.0 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.1-9.6 HZ PHE 92 - HG2 PRO 398 far 0 53 0 - 9.4-18.1 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 1.7-3.3 836/1.8=95, 834/2.3=75, 832/2.3=71, 5.0=61...(12) H GLN 59 - HG3 PRO 358 far 5 100 5 - 2.2-6.5 H GLY 127 - HG2 PRO 98 far 0 67 0 - 5.1-21.7 H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.1-7.8 H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.4-6.2 H GLN 101 - HG3 PRO 58 far 0 100 0 - 5.4-10.9 H GLN 101 - HG3 PRO 358 far 0 100 0 - 5.7-15.0 H GLN 101 - HG2 PRO 398 far 0 68 0 - 5.8-22.0 H ALA 116 - HG3 PRO 358 far 0 97 0 - 5.9-9.9 H GLY 127 - HG2 PRO 398 far 0 67 0 - 8.7-25.5 H ALA 116 - HG2 PRO 398 far 0 62 0 - 9.2-21.8 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 8 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 358 far 2 89 3 - 5.1-13.7 H GLU 54 + HG2 PRO 398 far 0 67 0 - 5.8-21.3 H GLU 54 + HG2 PRO 98 far 0 67 0 - 6.1-12.1 H GLU 53 + HG3 PRO 58 far 0 89 0 - 6.8-10.1 H GLU 54 + HG3 PRO 358 far 0 99 0 - 7.1-13.8 H GLU 54 + HG3 PRO 58 far 0 99 0 - 7.5-10.7 H GLU 53 + HG2 PRO 98 far 0 55 0 - 8.7-13.6 H GLU 53 + HG2 PRO 398 far 0 55 0 - 9.4-21.6 Violated in 20 structures by 1.70 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 1.5-3.5 46/2.3=97, 48/3.0=92, 230=92, ~245=81...(15) QE TYR 52 - HB2 PRO 358 far 17 97 18 - 4.4-8.1 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 7 assignments used, quality = 0.99: HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 1.3-4.2 168=94, 169/2.3=77, 2.2/156=73, 116/2.3=64...(19) QD PHE 92 + HB2 PRO 58 OK 44 95 48 99 2.8-6.0 2.2/156=73, 3.8/168=61, ~110=40, ~2175=29...(14) HE22 GLN 59 + HB2 PRO 58 OK 43 98 45 97 3.6-6.4 ~843=38, 167/3.9=30, 866/3.0=29, 867/4.9=26...(18) HE22 GLN 59 + HB2 PRO 358 OK 36 98 53 71 1.4-11.8 8254/1.8=32, ~848=14, 167/3.9=11, 866/3.0=10...(12) QD PHE 92 - HB2 PRO 358 poor 19 95 20 - 3.4-9.2 HZ PHE 92 - HB2 PRO 358 far 0 95 0 - 4.9-8.5 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 1.9-4.4 156=96, 2.2/168=96, 110/2.3=74, ~169=63...(26) QE PHE 92 - HB2 PRO 358 poor 19 97 28 72 3.7-7.4 2175/1.8=21, 157/2.3=14, ~8254=14, 111/5.0=13...(13) HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 7.2-12.0 HD2 HIS 51 - HB2 PRO 358 far 0 76 0 - 7.9-16.6 Violated in 0 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 = 0.85: H VAL 119 + HB2 PRO 58 OK 85 100 85 100 4.0-6.3 1312/2133=82, 3979/2131=82, 582/156=57, 584/2136=35...(10) H VAL 119 - HB2 PRO 358 far 2 100 3 - 4.6-11.4 H GLN 91 - HB2 PRO 358 far 0 85 0 - 8.0-16.5 H GLN 91 - HB2 PRO 58 far 0 85 0 - 9.5-12.3 Violated in 12 structures by 0.23 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 3 out of 7 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.1-3.6 3.9=100 H ALA 116 + HB2 PRO 58 OK 82 93 88 100 3.6-6.6 3.0/2136=76, ~2138=62, 2.9/2132=56, ~1621=54...(19) H GLN 59 + HB2 PRO 358 OK 31 100 53 58 3.5-9.2 169/2.3=21, 2176/1.8=16, 840/2132=14, 133/156=11...(9) H ALA 116 - HB2 PRO 358 far 2 93 3 - 5.2-9.4 H GLN 101 - HB2 PRO 58 far 0 100 0 - 7.1-10.0 H GLN 101 - HB2 PRO 358 far 0 100 0 - 7.2-14.9 H LEU 89 - HB2 PRO 58 far 0 90 0 - 9.3-12.8 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 = 0.94: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 1.5-3.9 230/1.8=92, 46/2.3=92, 48/3.0=89, 2.2/245=87...(19) QE TYR 52 + HB3 PRO 358 OK 28 92 40 77 4.2-7.1 2179/2.3=25, 2160/3.0=22, 2180/3.0=19, 109/2175=18...(10) Violated in 0 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): 5 out of 9 assignments used, quality = 0.99: HZ PHE 92 + HB3 PRO 58 OK 85 87 98 100 1.4-4.2 168/1.8=82, 169/2.3=74, 116/2.3=64, 170=56...(20) HE22 GLN 59 + HB3 PRO 58 OK 69 100 70 98 3.1-5.7 856/2138=43, ~843=42, 167/3.9=33, 866/3.0=32...(17) QD PHE 92 + HB3 PRO 58 OK 66 99 68 99 2.8-5.7 ~156=56, ~110=44, 2.2/2175=43, ~2170=39...(17) HE22 GLN 59 + HB3 PRO 358 OK 40 100 53 76 1.7-10.5 1.7/848=21, 8260/1.8=16, 854=14, 856/1620=12...(15) QD PHE 92 + HB3 PRO 358 OK 25 99 43 60 1.9-9.4 2.2/2175=17, 152=11, ~157=9, 164/3.9=8...(14) HZ PHE 92 - HB3 PRO 358 poor 17 87 20 - 4.3-8.1 H LEU 96 - HB3 PRO 358 poor 17 71 45 53 2.0-12.6 8260/1.8=11, ~3341=10, ~3344=8, ~984=7...(12) H LEU 96 - HB3 PRO 58 far 7 71 10 - 4.6-8.6 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 1.9-4.2 156/1.8=95, 110/2.3=81, ~168=77, ~169=68...(25) QE PHE 92 + HB3 PRO 358 OK 39 99 50 78 2.4-7.6 2.2/8254=19, 157/2.3=15, 111/5.0=15, 2170/1.8=14...(13) HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 7.5-12.7 HD2 HIS 51 - HB3 PRO 358 far 0 87 0 - 7.6-15.4 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 1.6-3.6 3.9=100 H ALA 116 + HB3 PRO 58 OK 40 100 40 100 3.5-6.4 2.9/2138=74, ~2136=43, ~1621=41, ~3890=40...(19) H GLN 59 + HB3 PRO 358 OK 30 96 53 60 1.9-7.9 169/2.3=17, 167/8254=15, 165/848=10, 834/2141=10...(13) H ALA 116 - HB3 PRO 358 far 0 100 0 - 5.9-9.0 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.1-10.7 H GLN 101 - HB3 PRO 358 far 0 100 0 - 7.7-13.9 H LEU 89 - HB3 PRO 358 far 0 99 0 - 9.2-15.4 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 - 5.8-7.2 H GLU 53 + HG2 PRO 358 far 0 79 0 - 6.4-14.9 H GLU 53 + HG2 PRO 58 far 0 79 0 - 7.1-10.2 H GLU 54 + HG2 PRO 358 far 0 96 0 - 7.6-15.3 H GLU 54 + HG2 PRO 58 far 0 96 0 - 8.4-10.2 H ALA 55 + HG2 PRO 58 far 0 64 0 - 9.5-10.4 H ALA 55 + HG2 PRO 358 far 0 64 0 - 9.9-14.3 Violated in 20 structures by 1.83 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 6 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.7-3.4 2166/1.8=77, 834/2.3=75, 832/2.3=71, 5.0=62...(14) H ALA 116 + HG2 PRO 58 OK 22 97 23 99 4.4-7.5 3.0/3890=70, 2.9/1621=55, ~2138=41, ~2136=37...(15) H GLN 59 - HG2 PRO 358 far 5 98 5 - 3.4-7.7 H GLN 101 - HG2 PRO 358 far 0 99 0 - 5.1-16.4 H ALA 116 - HG2 PRO 358 far 0 97 0 - 6.7-10.7 H GLN 101 - HG2 PRO 58 far 0 99 0 - 7.1-11.5 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 = 0.98: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 2.8-4.9 48/2.3=97, 230/2.3=96, 46/3.8=86, ~245=75...(12) QE TYR 52 + HG2 PRO 358 OK 47 96 53 92 2.1-9.5 3485/8117=77, 2160/2.3=24, 2180/2.3=20, 2173/2.3=18...(7) Violated in 0 structures by 0.00 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 1.1-3.1 230/3.0=86, 48=84, 46/3.6=84, 238/2145=71...(14) QE TYR 52 + HD2 PRO 358 OK 34 92 53 71 2.6-8.7 2160/1.8=26, 2179/2.3=25, ~2161=17, 2173/3.0=16...(9) 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 3.9-4.4 832=78, 836/2.3=74, 2164/1.8=72, 2166/2.3=61...(11) H GLN 101 - HD2 PRO 358 far 5 92 5 - 5.1-15.8 H GLN 59 - HD2 PRO 358 far 4 78 5 - 4.9-9.1 H ALA 116 - HD2 PRO 58 far 0 99 0 - 6.2-9.4 H GLN 101 - HD2 PRO 58 far 0 92 0 - 6.5-10.0 H ALA 116 - HD2 PRO 358 far 0 99 0 - 7.3-11.7 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 = 0.95: HA GLU 53 + HA GLU 54 OK 87 87 100 100 4.3-4.4 721/3.0=82, 5.4=62, 3.3/2085=50, 6.2/101=37...(13) HA ALA 55 + HA GLU 54 OK 62 63 100 99 4.6-4.8 5.4=62, 3.6/813=53, ~808=44, 2115/2.5=43...(10) HA ALA 117 - HA GLU 354 far 0 97 0 - 5.8-16.7 HA THR 56 - HA GLU 54 far 0 100 0 - 5.9-6.7 HA THR 56 - HA GLU 354 far 0 100 0 - 6.3-16.8 HA ALA 55 - HA GLU 354 far 0 63 0 - 6.7-15.8 HA GLU 53 - HA GLU 354 far 0 87 0 - 7.1-15.9 HA ALA 117 - HA GLU 54 far 0 97 0 - 8.8-13.3 HA GLU 60 - HA GLU 354 far 0 63 0 - 9.5-17.4 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.6-11.3 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 = 0.98: QE TYR 52 + HA GLU 54 OK 98 100 100 98 1.6-3.0 2.2/2184=48, 2190/101=47, 2193/2.5=39, 49=37...(13) QE TYR 52 - HA GLU 354 far 0 100 0 - 6.1-10.5 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 3.3-4.1 2.2/2183=90, 2191/101=50, ~2193=42, 2088/2085=41...(16) QD TYR 52 - HA GLU 354 far 0 100 0 - 5.2-11.3 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 2.9-3.9 821=100, 400/2183=56, 825/3.4=54, 4.6/813=50...(14) HE21 GLN 101 - HA GLU 354 far 0 100 0 - 5.6-18.6 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 6.1-12.6 H GLY 57 - HA GLU 354 far 0 100 0 - 6.8-13.3 H LEU 122 - HA GLU 54 far 0 63 0 - 7.2-11.7 HE21 GLN 59 - HA GLU 354 far 0 100 0 - 7.3-14.9 H ALA 95 - HA GLU 354 far 0 100 0 - 7.5-17.7 H LEU 122 - HA GLU 354 far 0 63 0 - 7.9-17.8 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 8.4-11.8 H ALA 95 - HA GLU 54 far 0 100 0 - 9.5-11.6 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 3.6-4.5 813=99, 154/3.6=75, 4.6/821=61, 3.6/2117=59...(12) H THR 56 - HA GLU 354 far 0 99 0 - 8.2-15.4 H HIS 51 - HA GLU 54 far 0 90 0 - 9.8-11.4 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 2.7-2.7 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.3-3.5 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.7-5.7 H GLU 54 - HA GLU 354 far 0 98 0 - 7.0-15.3 H ALA 55 - HA GLU 354 far 0 63 0 - 9.0-15.8 H GLU 53 - HA GLU 354 far 0 83 0 - 9.2-16.1 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 1 out of 14 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.2-3.2 101=100, 3.0/1344=39, 2183/2190=29, 3.6/809=27...(12) HD3 PRO 98 - QG GLU 54 far 17 100 18 - 3.4-7.6 HD2 PRO 97 - QG GLU 54 poor 13 95 33 43 2.8-5.0 3426/2191=17, 3423/2190=14, 1.8/3380=7, 719/1344=4...(8) HD3 PRO 98 - QG GLU 354 far 10 100 10 - 2.8-18.1 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 4.6-13.4 HA GLU 54 - QG GLU 354 far 0 100 0 - 4.9-13.6 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.3-8.0 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 5.5-7.1 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.8-8.6 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 6.6-14.3 HD3 PRO 112 - HG3 GLU 414 far 0 69 0 - 7.0-19.1 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 7.3-16.5 HA2 GLY 110 - HG3 GLU 414 far 0 94 0 - 7.4-25.2 QA GLY 128 - QG GLU 54 far 0 99 0 - 8.0-17.3 Violated in 1 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 16 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 poor 10 98 33 30 2.3-6.4 3828/3864=16, 4.0/3866=11, 6.0/502=6 HB3 PRO 97 - QG GLU 54 lone 4 96 40 10 2.1-5.3 3.0/2188=3, 3.0/3380=3, 1.8/3390=3, 3399/101=1 HG LEU 93 - HG3 GLU 414 far 2 66 3 - 2.6-20.2 QB GLU 99 - QG GLU 54 far 0 76 0 - 4.1-6.7 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 4.5-16.3 QB GLU 54 - QG GLU 354 far 0 100 0 - 4.7-13.0 HB3 GLU 60 - HG3 GLU 414 far 0 85 0 - 5.2-19.5 QB GLU 99 - QG GLU 354 far 0 76 0 - 6.0-14.4 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 7.0-16.7 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 7.1-11.7 HB2 GLU 113 - HG3 GLU 414 far 0 98 0 - 8.2-20.5 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 8.6-11.7 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.8-10.8 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 9.4-15.0 HG LEU 93 - QG GLU 354 far 0 68 0 - 9.4-19.7 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 4.16 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QG GLU 54 OK 99 100 100 99 3.1-4.3 2183/101=65, 2.2/2191=54, 2193/2.1=51, 231=47...(15) QE TYR 52 - QG GLU 354 far 0 100 0 - 5.5-10.8 Violated in 1 structures by 0.01 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.93 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + QG GLU 54 OK 90 90 100 100 3.2-5.3 2.2/2190=90, 2184/101=62, ~2193=53, ~2183=50...(16) QD TYR 52 - QG GLU 354 far 0 90 0 - 6.7-12.2 Violated in 4 structures by 0.04 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 1.7-2.3 1344=82, 3.0/101=66, 4.6/809=28, 721/6.2=21...(9) H ALA 55 + QG GLU 54 OK 64 71 93 98 2.6-4.3 4.4=59, 3.6/101=56, 808/2.1=48, 4.6/1344=34...(13) H GLU 53 - QG GLU 54 far 0 76 0 - 5.2-6.0 H ALA 55 - QG GLU 354 far 0 71 0 - 5.3-16.1 H GLU 54 - QG GLU 354 far 0 96 0 - 6.8-15.9 H GLU 53 - QG GLU 354 far 0 76 0 - 8.1-16.6 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 3.6-4.7 2183/2.5=92, 2190/2.1=89, ~2191=54, ~2184=53...(13) QE TYR 52 - QB GLU 354 far 0 99 0 - 6.6-10.3 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 2.1-2.8 3.3=100 H ALA 55 + QB GLU 54 OK 69 71 100 97 2.5-3.4 4.0=78, 2.9/2115=43, 809/2.1=39, ~2117=22...(10) H GLU 53 - QB GLU 54 far 0 76 0 - 5.8-6.4 H ALA 55 - QB GLU 354 far 0 71 0 - 6.8-15.2 H GLU 54 - QB GLU 354 far 0 96 0 - 6.9-14.8 H GLU 53 - QB GLU 354 far 0 76 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.98 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 2.9-5.0 3.1/2198=84, 2.1/2196=65, ~8308=56, 4.4/877=55...(24) QD2 LEU 62 + HA GLN 359 OK 52 100 53 100 2.9-7.5 8214=93, 8218/3.0=78, 2.1/2196=29, 8216/111=23...(20) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.2-8.5 Violated in 1 structures by 0.01 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 1.7-2.7 3.1/2198=61, 8308/2.9=60, 2290=41, 4.4/877=37...(27) QD1 LEU 62 + HA GLN 359 OK 44 99 45 98 1.7-5.4 2.1/8214=80, ~8218=34, 2208/3.7=27, 2290=13...(24) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 4.20 A increased from 3.95 A): 2 out of 7 assignments used, quality = 0.68: QB ALA 116 + HA GLN 59 OK 60 60 100 99 1.3-4.2 8137/2.5=52, 2205/1316=28, 2206/3.7=27, 2138/4.9=26...(28) QB ALA 116 + HA GLN 359 OK 21 60 40 88 3.1-5.9 8135/3.0=44, 8208/8214=36, 2206/3.7=24, 1622/3.7=16...(15) HG3 GLN 91 - HA GLN 359 far 2 100 3 - 2.4-15.6 QG2 THR 56 - HA GLN 59 far 0 99 0 - 5.7-6.7 QG2 THR 56 - HA GLN 359 far 0 99 0 - 6.5-11.0 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 8.1-12.1 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 8.1-13.0 Violated in 5 structures by 0.05 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 9 assignments used, quality = 0.93: HB2 LEU 62 + HA GLN 59 OK 93 99 95 99 2.0-3.6 1874=68, 883/877=47, 3.1/2196=37, 838/2.9=32...(18) HB2 LEU 62 - HA GLN 359 far 5 99 5 - 3.2-7.4 QB ARG 48 - HA ARG 46 far 0 37 0 - 4.6-5.8 HB2 LEU 45 - HA ARG 46 far 0 57 0 - 5.0-5.6 HG LEU 89 - HA GLN 359 far 0 63 0 - 7.4-17.4 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 8.0-12.8 HG LEU 89 - HA GLN 59 far 0 63 0 - 8.0-13.3 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 9.6-13.6 QB ARG 48 - HA GLN 359 far 0 76 0 - 9.7-19.4 Violated in 2 structures by 0.15 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 8 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 3.2-4.0 4.4=100 HB2 PHE 50 - HA GLN 359 far 7 97 8 - 3.9-18.6 HB2 PHE 50 - HA ARG 46 far 1 53 3 - 5.2-8.4 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.7-6.4 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 6.7-15.1 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 8.0-11.7 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 9.3-12.5 HD2 ARG 70 - HA ARG 346 far 0 40 0 - 9.4-26.2 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 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 - 4.0-7.2 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 4.4-10.7 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 6.7-10.9 QB GLU 90 - QB GLN 359 far 0 68 0 - 7.7-17.8 QG GLN 107 - QB GLN 59 far 0 99 0 - 7.8-13.4 QG GLN 107 - QB GLN 359 far 0 99 0 - 9.4-15.4 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 12 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 GLU 60 - HG2 GLN 359 far 0 92 0 - 3.7-13.0 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 4.5-14.6 QB GLN 59 - HG2 GLN 359 far 0 100 0 - 4.6-7.7 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 4.8-6.9 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 5.4-19.2 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 6.5-12.7 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 7.5-14.5 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 7.7-10.4 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 8.8-16.0 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 9.6-13.4 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 9.9-20.9 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 13 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 - 3.5-6.9 QB GLN 59 - HG3 GLN 359 far 0 100 0 - 4.0-7.2 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 5.2-13.5 HB2 GLU 60 - HG3 GLN 359 far 0 92 0 - 5.3-11.9 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 5.7-18.7 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 6.2-10.0 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 7.2-11.4 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 7.6-12.9 QB GLU 67 - HG3 GLN 59 far 0 97 0 - 8.5-13.1 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 9.2-15.7 HG3 PRO 97 - HG3 GLN 59 far 0 97 0 - 9.3-14.0 QB GLN 105 - HG3 GLN 359 far 0 90 0 - 9.7-22.6 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 12 assignments used, quality = 1.00: HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.0-3.6 1316=100, 2.9/2219=40, 3.6/2220=38, ~835=35...(12) HA GLN 59 - HG3 GLN 359 far 15 100 15 - 1.9-8.9 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 5.4-17.4 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 5.8-11.8 HA PRO 112 - HG3 GLN 359 far 0 85 0 - 6.1-15.4 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 7.4-21.1 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 7.8-9.7 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 8.0-10.6 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 8.1-16.2 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 9.1-11.7 HA GLN 105 - HG3 GLN 59 far 0 95 0 - 9.9-16.8 QA GLY 121 - HG3 GLN 359 far 0 90 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 4.23 A increased from 3.56 A): 1 out of 13 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 3.2-4.1 3.7=100 HA GLN 59 - HG2 GLN 359 far 12 97 13 - 3.5-10.0 HA PHE 92 - HG2 GLN 359 far 7 65 10 - 3.2-17.5 HA PRO 112 - HG2 GLN 359 far 5 93 5 - 4.7-16.4 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 5.1-12.7 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 6.7-18.5 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 7.7-16.7 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 8.0-12.3 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 8.1-22.4 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 8.3-11.5 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 9.4-11.7 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 9.6-15.4 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.77 A increased from 4.01 A): 2 out of 6 assignments used, quality = 0.87: QB ALA 116 + HG3 GLN 59 OK 78 85 93 100 3.2-4.4 8137/2.5=82, 2206/1.8=49, 856/3.5=48, 2197/1316=47...(19) QB ALA 116 + HG3 GLN 359 OK 42 85 53 94 2.2-8.6 8135/4.9=48, 2206/1.8=44, 1622=26, 856/3.5=21...(19) QG2 THR 56 - HG3 GLN 59 far 11 89 13 - 4.5-8.2 HG3 GLN 91 - HG3 GLN 359 far 2 95 3 - 5.3-18.1 QG2 THR 56 - HG3 GLN 359 far 2 89 3 - 4.7-12.6 HG3 GLN 91 - HG3 GLN 59 far 0 95 0 - 9.4-14.4 Violated in 3 structures by 0.10 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.61: QB ALA 116 + HG2 GLN 59 OK 40 85 48 99 3.8-5.3 8137/2.5=72, 1622/1.8=42, 856/3.5=37, 2197/3.7=35...(16) QB ALA 116 + HG2 GLN 359 OK 35 85 48 88 2.1-9.2 8135/835=46, 1622/1.8=32, 8301/2208=23, 856/3.5=16...(16) QG2 THR 56 - HG2 GLN 359 far 7 89 8 - 3.4-13.4 QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 5.3-8.4 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 5.6-19.5 Violated in 18 structures by 0.98 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 = 0.77: QD1 LEU 62 + HG3 GLN 59 OK 65 68 98 98 2.5-5.4 8308/4.9=46, 852/3.5=42, 4.4/880=42, 2196/1316=39...(13) QD1 LEU 62 + HG3 GLN 359 OK 34 68 50 99 2.1-7.0 2208/1.8=94, 852/3.5=29, 857/3.5=17, 2196/1316=17...(16) Violated in 4 structures by 0.05 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.22: QD1 LEU 62 + HG2 GLN 359 OK 22 68 43 78 2.4-8.1 852/3.5=23, 2207/1.8=22, 8301/2206=18, 2196/3.7=14...(13) QD1 LEU 62 - HG2 GLN 59 poor 19 68 28 - 3.7-6.1 Violated in 18 structures by 3.70 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 42 96 48 93 3.4-7.5 2.9/2197=37, 976/2.5=32, ~8137=30, ~840=17...(19) H GLN 59 - HA GLN 359 far 5 100 5 - 2.6-7.8 H ALA 116 - HA GLN 359 far 0 96 0 - 5.7-9.8 H LEU 68 - HA ARG 46 far 0 43 0 - 7.5-10.3 H LEU 89 - HA GLN 359 far 0 93 0 - 7.7-15.0 H LEU 89 - HA GLN 59 far 0 93 0 - 7.9-10.9 H GLN 101 - HA GLN 359 far 0 100 0 - 9.4-18.2 H LEU 68 - HA ARG 346 far 0 43 0 - 9.6-22.8 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.4-3.6 3.6=100 H GLU 60 - HA GLN 359 far 5 99 5 - 4.5-8.8 H CYS 69 - HA ARG 46 far 0 47 0 - 8.2-10.5 H GLN 105 - HA GLN 59 far 0 100 0 - 9.2-15.2 H GLY 39 - HA ARG 46 far 0 56 0 - 9.5-13.5 H GLN 105 - HA GLN 359 far 0 100 0 - 9.7-19.6 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 8 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 42 99 45 94 3.3-8.6 2.9/8137=57, 976=45, 2209/2.5=15, ~2197=15...(18) H ALA 116 - QB GLN 359 far 5 99 5 - 3.0-10.3 H GLN 59 - QB GLN 359 far 5 97 5 - 2.5-7.8 H GLN 101 - QB GLN 359 far 0 100 0 - 8.0-17.4 H LEU 89 - QB GLN 359 far 0 99 0 - 8.1-15.4 H LEU 89 - QB GLN 59 far 0 99 0 - 8.8-12.0 H GLN 101 - QB GLN 59 far 0 100 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.98: H GLU 60 + QB GLN 59 OK 98 100 100 98 1.6-3.2 4.0=66, 4.7/837=34, 2220/2.5=32, 2224/2.5=23...(16) H GLU 60 - QB GLN 359 far 0 100 0 - 4.4-8.4 H GLN 105 - QB GLN 59 far 0 100 0 - 8.2-15.2 H GLN 105 - QB GLN 359 far 0 100 0 - 9.6-18.9 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 7 assignments used, quality = 0.99: H ALA 61 + QB GLN 59 OK 98 98 100 100 3.7-4.9 174/2212=85, 162/3.2=59, 872/5.4=48, 6.5=47...(13) H ALA 117 + QB GLN 59 OK 39 83 48 98 1.9-9.2 1659/8137=87, 631/976=37, 1290/5.4=31, 1291/6.4=29...(11) H ALA 61 - QB GLN 359 poor 14 98 53 27 2.5-10.4 173/2214=9, ~1604=6, ~1672=5, 6.7/8303=4...(6) H GLY 94 - QB GLN 359 poor 9 100 38 23 3.4-17.2 438/2214=7, 162/3.2=4, 435/2.5=4, 177/881=3...(7) H ALA 117 - QB GLN 359 far 4 83 5 - 4.6-10.2 H ARG 123 - QB GLN 59 far 0 73 0 - 7.8-12.9 H GLY 94 - QB GLN 59 far 0 100 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.2-4.8 877/2.5=77, 175/2212=66, 880/2.5=50, 881=49...(17) H LEU 62 - QB GLN 359 poor 19 100 53 37 3.6-9.9 880/2.5=9, 881=8, 4.4/8303=8, 173/2213=6...(8) H LEU 93 - QB GLN 359 poor 16 98 35 48 3.7-16.0 161/3.2=13, 2215/2.5=13, 1661/8137=9, 439/3.9=9...(9) H GLN 64 - QB GLN 59 far 0 100 0 - 6.5-7.4 H GLN 64 - QB GLN 359 far 0 100 0 - 6.6-13.0 H LEU 93 - QB GLN 59 far 0 98 0 - 6.8-11.5 Violated in 1 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 9 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 2.9-3.4 877=80, 883/2198=61, 175/3.6=45, 2214/2.5=34...(22) H LEU 93 - HA GLN 359 poor 18 92 38 51 2.5-15.8 1173/8214=19, 161/3.0=8, 442=6, 2214/2.5=6...(15) H LEU 62 - HA GLN 359 far 5 100 5 - 3.6-8.9 H LEU 45 - HA ARG 46 far 0 55 0 - 4.9-5.5 H LEU 93 - HA GLN 59 far 0 92 0 - 5.3-10.4 H GLN 64 - HA GLN 59 far 0 97 0 - 6.1-7.4 H GLN 64 - HA GLN 359 far 0 97 0 - 8.2-12.5 H GLN 64 - HA ARG 346 far 0 53 0 - 8.9-23.3 H GLN 64 - HA ARG 46 far 0 53 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 5.34 A increased from 4.50 A): 2 out of 11 assignments used, quality = 0.94: H ALA 63 + HA GLN 59 OK 90 90 100 100 3.5-5.4 1878/2198=76, 176/2215=70, 389/5.4=53, 5.1/2196=43...(11) H ALA 117 + HA GLN 59 OK 41 90 48 96 3.0-8.6 3.6/2197=58, 1290/4.9=43, 1291/5.9=40, 1299/2196=39...(10) H HIS 51 - HA GLN 359 far 8 85 10 - 3.8-18.8 H ALA 63 - HA GLN 359 far 5 90 5 - 5.6-10.3 H ALA 117 - HA GLN 359 far 0 90 0 - 6.6-10.7 H HIS 51 - HA ARG 46 far 0 43 0 - 7.2-10.6 H GLU 90 - HA GLN 359 far 0 100 0 - 7.3-17.8 H HIS 51 - HA GLN 59 far 0 85 0 - 8.0-12.6 H THR 56 - HA GLN 59 far 0 63 0 - 9.5-10.7 H GLU 90 - HA GLN 59 far 0 100 0 - 9.6-13.2 H THR 56 - HA GLN 359 far 0 63 0 - 10.0-15.2 Violated in 2 structures by 0.01 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 2 out of 8 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-3.9 3.5=100 QD PHE 92 + HG3 GLN 359 OK 20 95 50 43 2.7-13.0 152/2.5=8, 108/3.7=7, 164/4.9=6, ~159=6...(12) HE22 GLN 59 - HG3 GLN 359 poor 12 98 23 56 4.3-7.5 856/1622=14, 867/1316=13, 167/4.9=10, 8254/7.3=9...(11) HZ PHE 92 - HG3 GLN 359 poor 11 95 43 28 1.7-13.5 176/1622=15, 170/2.5=6, ~159=6, 2301/2207=2 HZ PHE 92 - HG3 GLN 59 far 7 95 8 - 3.9-8.5 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 5.4-8.1 H PHE 50 - HG3 GLN 359 far 0 97 0 - 7.9-22.0 HE22 GLN 107 - HG3 GLN 59 far 0 100 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 10 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-3.6 3.5=100 H ALA 95 - HG3 GLN 359 lone 1 89 28 4 3.8-18.3 163/4.9=3, 445/2217=1 HE21 GLN 59 - HG3 GLN 359 far 0 95 0 - 4.8-8.5 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 5.0-21.5 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 5.4-10.0 H GLY 57 - HG3 GLN 359 far 0 92 0 - 5.8-15.2 H GLY 57 - HG3 GLN 59 far 0 92 0 - 6.3-10.6 H LEU 122 - HG3 GLN 59 far 0 93 0 - 6.5-13.4 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 7.6-14.7 H ALA 95 - HG3 GLN 59 far 0 89 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 4.19 A increased from 3.72 A): 1 out of 7 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.6-4.3 835/1.8=73, 2.9/1316=72, 837/2.5=70, 4.9=62...(13) H GLN 59 - HG3 GLN 359 poor 13 78 33 51 3.0-9.8 2223/1.8=14, 167/3.5=10, 840/1622=10, 163/3.5=8...(13) H ALA 116 - HG3 GLN 359 far 0 99 0 - 5.3-13.1 H ALA 116 - HG3 GLN 59 far 0 99 0 - 5.6-7.5 H GLN 101 - HG3 GLN 359 far 0 92 0 - 7.0-21.2 H LEU 89 - HG3 GLN 359 far 0 100 0 - 7.5-17.6 H GLN 101 - HG3 GLN 59 far 0 92 0 - 9.7-15.6 Violated in 1 structures by 0.01 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.39 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.84: H GLU 60 + HG3 GLN 59 OK 84 87 98 99 1.8-4.9 4.9=73, 3.6/1316=68, 2212/2.5=62, 4.7/2219=40...(12) H GLU 60 - HG3 GLN 359 far 13 87 15 - 4.1-9.6 H GLN 105 - HG3 GLN 359 far 0 85 0 - 8.7-22.9 H GLN 105 - HG3 GLN 59 far 0 85 0 - 9.1-16.1 Violated in 4 structures by 0.07 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 2.5-4.0 3.5=100 QD PHE 92 - HG2 GLN 359 poor 18 95 50 39 2.9-14.0 2301/2208=8, 152/2.5=7, 164/835=7, 108/3.7=7...(9) HZ PHE 92 - HG2 GLN 359 poor 10 95 30 36 3.3-14.2 176/2206=22, 170/2.5=6, ~159=6, 2301/2208=5 HE22 GLN 59 - HG2 GLN 359 far 7 98 8 - 4.6-7.3 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 5.4-8.5 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 6.6-8.6 H PHE 50 - HG2 GLN 359 far 0 97 0 - 8.4-23.4 HE22 GLN 107 - HG2 GLN 59 far 0 100 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 4.20 A increased from 3.96 A): 1 out of 10 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.7-4.1 3.5=100 H ALA 95 - HG2 GLN 359 poor 20 89 23 - 3.4-19.4 HE21 GLN 59 - HG2 GLN 359 far 2 95 3 - 4.1-8.7 H GLY 57 - HG2 GLN 359 far 0 92 0 - 5.0-15.9 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 5.8-22.4 HE21 GLN 64 - HG2 GLN 359 far 0 81 0 - 6.3-16.1 H LEU 122 - HG2 GLN 59 far 0 93 0 - 6.5-14.5 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 6.8-10.1 H GLY 57 - HG2 GLN 59 far 0 92 0 - 6.9-10.8 H LEU 122 - HG2 GLN 359 far 0 93 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.51 A increased from 3.80 A): 1 out of 6 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 2.7-4.5 4.9=77, 2219/1.8=72, 837/2.5=60, ~1316=54...(13) H GLN 59 - HG2 GLN 359 poor 16 63 48 54 2.9-10.6 842/2208=14, 2219/1.8=12, 167/3.5=10, 840/2206=9...(11) H ALA 116 - HG2 GLN 359 far 5 96 5 - 4.9-13.7 H ALA 116 - HG2 GLN 59 far 0 96 0 - 5.7-9.0 H GLN 101 - HG2 GLN 359 far 0 81 0 - 6.7-21.7 H LEU 89 - HG2 GLN 359 far 0 97 0 - 8.2-18.9 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.65: H GLU 60 + HG2 GLN 59 OK 65 73 93 96 3.4-4.9 4.9=69, 4.7/835=45, 2212/2.5=43, 2250/7.2=21...(10) H GLU 60 - HG2 GLN 359 far 13 73 18 - 4.1-10.7 H LEU 65 - HG2 GLN 359 far 0 68 0 - 7.5-17.7 H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.8-12.2 H GLN 105 - HG2 GLN 359 far 0 71 0 - 9.0-23.4 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 = 0.59: QB ALA 63 + HA GLU 60 OK 59 97 95 64 1.8-3.8 900/389=39, 863/3.0=21, 911/2247=14, 5.9/2247=8 QG ARG 74 - HA GLU 67 far 0 54 0 - 5.2-8.4 QB ALA 63 - HA GLU 67 far 0 86 0 - 6.4-7.7 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 6.5-18.7 QB ALA 63 - HA GLU 360 far 0 97 0 - 7.1-11.2 QB ALA 63 - HA GLU 367 far 0 86 0 - 8.1-13.1 QG ARG 74 - HA GLU 367 far 0 54 0 - 9.1-14.8 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 9.9-12.1 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 10.0-18.4 Violated in 5 structures by 0.08 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.07 A increased from 3.43 A): 2 out of 17 assignments used, quality = 0.99: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.0-4.1 3.7=100 HA THR 56 + HG3 GLU 60 OK 38 81 48 100 3.2-5.7 3.2/2229=61, 3.0/2105=52, ~2231=38, 2109/3.0=35...(15) HA ALA 117 - HG3 GLU 360 far 2 98 3 - 4.0-16.3 HA2 GLY 57 - HG3 GLU 60 far 2 73 3 - 4.4-6.7 HA GLU 53 - QG GLU 99 far 0 90 0 - 4.9-9.2 HA ALA 117 - QG GLU 399 far 0 86 0 - 5.2-16.9 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 5.8-8.4 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 6.1-15.2 HA GLU 60 - HG3 GLU 360 far 0 98 0 - 6.3-12.5 HA GLU 53 - HG3 GLU 360 far 0 100 0 - 7.0-17.2 HA THR 56 - QG GLU 399 far 0 67 0 - 7.5-18.9 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 7.7-14.7 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 7.7-9.5 HA THR 56 - HG3 GLU 360 far 0 81 0 - 8.1-16.4 HA ALA 117 - QG GLU 99 far 0 86 0 - 9.3-13.2 HA2 GLY 57 - HG3 GLU 360 far 0 73 0 - 9.3-12.3 HA GLU 53 - QG GLU 399 far 0 90 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 60 + HG2 GLU 60 OK 99 100 100 99 2.2-3.3 135=91, 3.0/2245=36, 134/3.0=32, 3.0/298=27...(14) HA2 GLY 57 - HG2 GLU 60 far 2 87 3 - 3.7-7.8 HA THR 56 - HG2 GLU 60 far 0 65 0 - 4.3-6.5 HA ALA 117 - HG2 GLU 360 far 0 92 0 - 5.5-16.3 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 6.0-14.7 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 6.8-9.7 HA GLU 60 - HG2 GLU 360 far 0 100 0 - 7.0-12.3 HA GLU 53 - HG2 GLU 360 far 0 99 0 - 8.5-18.4 HA THR 56 - HG2 GLU 360 far 0 65 0 - 9.3-16.1 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-2.7 3.0=100 HA THR 56 - HB3 GLU 60 far 10 65 15 - 3.3-5.4 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.0-5.9 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 4.2-15.8 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 5.3-19.2 HA GLU 53 - HB3 GLU 360 far 0 99 0 - 5.9-17.9 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 6.0-17.5 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 6.4-14.3 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 7.5-9.9 HA GLU 60 - HB3 GLU 360 far 0 100 0 - 7.7-13.2 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 8.8-12.5 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 1.3-2.0 1765=79, 2231/1.8=73, 2233/3.0=57, 2236/3.0=57...(18) HG3 GLN 91 - HG3 GLU 360 far 0 93 0 - 6.2-16.2 QG2 THR 56 - QG GLU 99 far 0 85 0 - 7.1-9.3 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.2-9.9 QG2 THR 56 - HG3 GLU 360 far 0 97 0 - 7.4-12.6 QG2 THR 56 - QG GLU 399 far 0 85 0 - 7.5-14.3 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 7.9-14.2 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.37 A increased from 3.68 A): 1 out of 7 assignments used, quality = 0.89: HG12 ILE 100 + QG GLU 99 OK 89 90 100 99 2.3-4.2 3492/243=62, 3477=49, ~1612=42, 3.2/1613=41...(14) HB3 LEU 122 - QG GLU 399 far 2 83 3 - 3.2-15.1 HB3 LEU 122 - QG GLU 99 far 0 83 0 - 5.4-9.6 HG12 ILE 100 - QG GLU 399 far 0 90 0 - 7.9-13.8 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.6-11.8 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 9.5-13.1 QG ARG 66 - HG3 GLU 360 far 0 97 0 - 9.8-16.5 Violated in 4 structures by 0.09 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 2.0-3.3 1765/1.8=77, 2233/3.0=58, 2236/3.0=58, ~2105=41...(16) HG3 GLN 91 - HG2 GLU 360 far 0 93 0 - 5.2-16.2 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 6.7-8.6 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 7.4-13.2 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 7.7-12.5 QG2 THR 56 - HG2 GLU 360 far 0 97 0 - 8.1-13.0 Violated in 1 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 + HG2 GLU 60 far 0 97 0 - 7.3-10.4 QG ARG 66 + HG2 GLU 360 far 0 97 0 - 9.4-15.6 HG12 ILE 100 + HG2 GLU 60 far 0 100 0 - 10.0-13.3 Violated in 20 structures by 4.82 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 7 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.5-3.7 2236/1.8=74, 1767=66, 1765/3.0=58, 2231/3.0=57...(19) HG3 GLN 91 - HB3 GLU 360 far 0 93 0 - 5.1-17.4 QG2 THR 56 - HB3 GLU 360 far 0 97 0 - 6.2-11.8 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 6.8-9.3 HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 8.8-13.9 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 9.2-19.3 Violated in 2 structures by 0.03 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 17 68 25 - 3.5-5.4 QG ARG 66 + HB2 GLU 81 far 2 85 3 - 4.0-16.2 QG ARG 74 + HB2 GLU 81 far 0 92 0 - 5.8-13.6 QB ALA 63 + HB3 GLU 360 far 0 68 0 - 7.4-11.8 QG ARG 66 + HB2 GLU 381 far 0 85 0 - 8.0-15.7 QG ARG 66 + HB3 GLU 60 far 0 90 0 - 8.5-11.1 QB ALA 63 + HB2 GLU 81 far 0 63 0 - 8.7-18.6 HG12 ILE 100 + HB3 GLU 360 far 0 100 0 - 9.0-17.9 QB ALA 63 + HB2 GLU 381 far 0 63 0 - 9.7-18.5 HG12 ILE 100 + HB3 GLU 60 far 0 100 0 - 9.8-13.0 Violated in 18 structures by 0.92 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 17 assignments used, quality = 0.75: QG ARG 66 + QB GLU 67 OK 75 86 93 95 2.8-3.2 953/951=48, 2456/2.5=28, 2459/2.5=28, 5.5=28...(16) QB ALA 63 - HB2 GLU 60 far 2 68 3 - 4.1-5.9 QB ALA 63 - QB GLU 67 far 2 64 3 - 4.2-5.7 QB ALA 63 - HB3 GLN 64 far 2 31 5 - 4.1-5.2 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.4-6.7 QB ALA 63 - HB3 GLN 364 far 0 31 0 - 5.8-14.2 QG ARG 74 - QB GLU 67 far 0 93 0 - 6.5-9.1 QB ALA 63 - HB2 GLU 360 far 0 68 0 - 6.7-11.8 QB ALA 63 - QB GLU 367 far 0 64 0 - 6.9-11.6 QG ARG 66 - QB GLU 367 far 0 86 0 - 7.6-11.6 QG ARG 66 - HB3 GLN 364 far 0 45 0 - 8.3-16.2 HG12 ILE 100 - HB2 GLU 360 far 0 100 0 - 8.6-16.4 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.8-11.4 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 8.8-11.5 QG ARG 74 - QB GLU 367 far 0 93 0 - 8.9-14.6 Violated in 8 structures by 0.19 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 18 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.5-3.2 2233/1.8=75, 1765/3.0=59, 2231/3.0=58, 1600/1607=50...(18) HG3 GLN 91 - HB2 GLU 360 far 0 93 0 - 4.6-15.7 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 4.9-16.7 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 5.1-16.9 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 5.2-12.4 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.1-9.0 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.3-12.5 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.6-7.9 QG2 THR 56 - HB2 GLU 360 far 0 97 0 - 6.7-11.4 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.1-9.0 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 7.3-13.3 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.2-9.5 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 8.3-15.6 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 8.5-13.6 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.2-10.9 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 7 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.5-4.5 1.7/914=91, 923=81, ~2242=70, 925/3.0=55...(10) H PHE 50 - HG3 GLU 360 far 0 65 0 - 6.6-18.8 HZ PHE 92 - HG3 GLU 360 far 0 73 0 - 6.8-14.3 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 7.6-11.3 H PHE 50 - HG3 GLU 60 far 0 65 0 - 7.9-11.8 HZ PHE 92 - QG GLU 99 far 0 60 0 - 8.9-11.6 HZ PHE 92 - QG GLU 399 far 0 60 0 - 10.0-13.4 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 = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 3.0-3.8 914=93, 2242/1.8=80, 1.7/2237=63, 916/3.0=55...(10) H LEU 122 - QG GLU 399 far 2 86 3 - 4.1-15.8 H LEU 122 - QG GLU 99 far 0 86 0 - 6.5-8.9 HE21 GLN 64 - HG3 GLU 360 far 0 100 0 - 9.7-16.3 Violated in 0 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 4 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 3.7-4.6 862/3.0=85, 2245/1.8=80, 2250/3.0=76, 5.1=71...(18) H GLU 60 - HG3 GLU 360 far 0 100 0 - 6.6-11.3 H GLN 105 - QG GLU 99 far 0 89 0 - 8.4-9.7 H GLU 60 - QG GLU 399 far 0 90 0 - 9.5-16.6 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 6 assignments used, quality = 0.00: H ARG 123 + QG GLU 99 far 4 75 5 - 4.0-8.2 H ARG 123 + QG GLU 399 far 0 75 0 - 5.1-16.4 H LEU 118 + HG3 GLU 360 far 0 96 0 - 6.5-19.1 H GLU 114 + HG3 GLU 360 far 0 99 0 - 6.6-19.0 H LEU 118 + QG GLU 399 far 0 83 0 - 6.8-15.9 H LEU 118 + QG GLU 99 far 0 83 0 - 9.7-12.1 Violated in 19 structures by 1.75 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 3 out of 5 assignments used, quality = 0.80: H ALA 102 + QG GLU 99 OK 55 69 80 99 5.0-5.7 2033/3.4=64, 3437/6.0=47, 467/6.9=42, 7.6/243=36...(13) H LEU 62 + HG3 GLU 60 OK 43 87 50 100 5.2-6.8 171/2239=64, 177/5.0=61, 2244/1.8=60, 882/6.3=48...(12) H GLN 64 + HG3 GLU 60 OK 24 65 43 86 5.3-7.1 388/2237=43, 188/914=43, 2244/1.8=29, 8.4/1606=17...(6) H ALA 102 - QG GLU 399 far 0 69 0 - 7.3-18.2 H LEU 62 - HG3 GLU 360 far 0 87 0 - 9.1-13.0 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 3 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLU 60 OK 100 100 100 100 1.5-2.2 914/1.8=86, 916/3.0=51, ~923=50, ~2237=44...(10) H LEU 122 - HG2 GLU 60 far 0 98 0 - 10.0-16.7 HE21 GLN 64 - HG2 GLU 360 far 0 100 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: H GLU 114 + HG2 GLU 360 far 0 99 0 - 5.3-18.3 H LEU 118 + HG2 GLU 360 far 0 96 0 - 7.6-18.8 H LEU 118 + HG2 GLU 60 far 0 96 0 - 9.2-15.2 Violated in 20 structures by 9.29 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 4 assignments used, quality = 0.87: H LEU 62 + HG2 GLU 60 OK 79 87 93 99 4.7-6.0 171/2245=58, 177/5.0=56, 882/6.3=42, 6.9/2227=40...(13) H GLN 64 + HG2 GLU 60 OK 38 65 95 61 3.7-5.5 188/2242=39, 2247/2227=15, 2241/1.8=14, 3664/6.7=11 H LEU 62 - HG2 GLU 360 far 0 87 0 - 9.0-12.3 H GLN 64 - HG2 GLU 360 far 0 65 0 - 9.8-14.4 Violated in 0 structures by 0.00 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 2.3-4.4 2250/3.0=83, 3.0/2227=83, 2251/3.0=81, 2239/1.8=75...(16) H GLU 60 - HG2 GLU 360 far 0 97 0 - 7.2-11.6 Violated in 1 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-2.7 3.0=100 H CYS 69 + HA GLU 67 OK 35 89 43 91 3.6-4.7 959/3.6=48, 198/196=27, 199/3.0=23, 8158/5.4=19...(14) H CYS 69 - HA GLU 367 far 0 89 0 - 5.8-15.7 H GLU 60 - HA GLU 360 far 0 100 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.72 A increased from 4.20 A): 2 out of 9 assignments used, quality = 0.99: H LEU 62 + HA GLU 60 OK 96 99 98 100 3.9-4.9 173/3.6=80, 176/389=70, 175/3.0=66, 882/5.0=58...(16) H GLN 64 + HA GLU 60 OK 85 100 88 97 3.7-5.4 911/2225=87, 180/389=70, 2255/5.4=23, 2244/2227=8 H LEU 45 - HA GLU 367 far 4 76 5 - 4.8-24.4 H LEU 93 - HA GLU 360 far 0 99 0 - 6.2-18.5 H LEU 62 - HA GLU 360 far 0 99 0 - 6.5-10.1 HE1 HIS 51 - HA GLU 360 far 0 57 0 - 7.0-20.8 H GLN 64 - HA GLU 67 far 0 91 0 - 7.3-8.3 H GLN 64 - HA GLU 360 far 0 100 0 - 8.3-12.3 H LEU 93 - HA GLU 60 far 0 99 0 - 8.4-12.8 Violated in 1 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 3.4-3.5 3.6=100 H ALA 117 - HA GLU 360 far 2 97 3 - 3.8-15.2 H GLY 94 - HA GLU 360 far 0 100 0 - 4.9-19.4 H ALA 61 - HA GLU 360 far 0 85 0 - 5.8-10.8 H ALA 117 - HA GLU 60 far 0 97 0 - 7.0-13.5 H GLU 90 - HA GLU 360 far 0 76 0 - 9.8-20.1 H GLU 90 - HA GLU 367 far 0 64 0 - 9.9-19.6 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 11 assignments used, quality = 0.70: H ALA 61 + HB2 GLU 60 OK 70 71 100 99 2.6-3.7 4.1=80, 2.9/1607=57, 172/2250=51, 3.6/134=33...(11) H LEU 118 - HB2 GLU 360 far 0 85 0 - 5.2-16.8 H GLU 114 - HB2 GLU 360 far 0 92 0 - 5.5-16.9 H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.8-8.1 H ALA 61 - HB2 GLU 360 far 0 71 0 - 6.9-10.8 H GLU 114 - HB3 GLN 364 far 0 47 0 - 8.5-20.2 H ALA 61 - QB GLU 67 far 0 66 0 - 9.0-10.6 H GLU 114 - QB GLU 67 far 0 87 0 - 9.6-17.3 H LEU 118 - HB2 GLU 60 far 0 85 0 - 9.7-14.3 H GLU 114 - QB GLU 367 far 0 87 0 - 9.8-18.5 H ARG 123 - HB2 GLU 60 far 0 97 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 8 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.1-2.5 2251/1.8=62, 4.1=49, 172/4.1=31, 2245/3.0=31...(16) H CYS 69 - QB GLU 67 far 0 96 0 - 4.4-5.1 H CYS 69 - QB GLU 367 far 0 96 0 - 4.7-14.7 H GLU 60 - HB2 GLU 360 far 0 89 0 - 6.1-11.6 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.4-8.1 H GLU 60 - HB3 GLN 64 far 0 44 0 - 8.5-9.8 H GLU 60 - QB GLU 67 far 0 84 0 - 9.8-11.9 H CYS 69 - HB3 GLN 364 far 0 54 0 - 9.9-15.8 Violated in 1 structures by 0.01 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 2.4-3.3 862=94, 2250/1.8=76, 172/4.1=39, 2245/3.0=36...(18) H GLU 60 - HB3 GLU 360 far 0 97 0 - 7.8-12.2 H CYS 69 - HB2 GLU 381 far 0 97 0 - 8.3-19.2 H CYS 69 - HB2 GLU 81 far 0 97 0 - 8.8-16.6 Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.48 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 2.8-4.3 4.1=100 H GLU 114 - HB3 GLU 360 far 5 92 5 - 4.1-17.7 H LEU 118 - HB3 GLU 360 far 2 85 3 - 5.0-17.3 H ALA 61 - HB3 GLU 360 far 0 71 0 - 6.9-10.5 H GLU 114 - HB2 GLU 81 far 0 86 0 - 9.7-15.3 H LEU 118 - HB3 GLU 60 far 0 85 0 - 9.8-15.9 H GLU 114 - HB3 GLU 60 far 0 92 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 9 assignments used, quality = 0.00: H TYR 52 - HB2 GLU 360 poor 10 73 48 30 1.8-15.4 794/1.8=19, 2481/3.0=9, 7.7/276=4 H GLN 71 - QB GLU 67 far 9 91 10 - 4.6-5.8 H TYR 52 - HB2 GLU 60 far 0 73 0 - 5.9-8.7 H GLN 71 - QB GLU 367 far 0 91 0 - 7.7-14.8 H ARG 74 - QB GLU 367 far 0 53 0 - 8.0-16.0 H TYR 52 - HB3 GLN 364 far 0 34 0 - 8.0-19.4 H ARG 74 - QB GLU 67 far 0 53 0 - 8.5-9.6 H TYR 52 - HB3 GLN 64 far 0 34 0 - 8.7-10.8 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.3-11.2 Violated in 19 structures by 0.66 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 8 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 90 100 98 92 2.7-4.1 908/2349=43, 909/2330=36, 201/207=35, 907/2329=34...(10) H LEU 62 - HA ALA 361 far 0 99 0 - 5.9-10.0 H LEU 93 - HA ALA 61 far 0 99 0 - 6.2-8.8 H LEU 93 - HA ALA 361 far 0 99 0 - 6.9-14.6 H GLN 64 - HA ALA 361 far 0 100 0 - 7.0-12.8 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 8.6-11.3 H LEU 93 - HA ARG 108 far 0 73 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.50 A increased from 4.54 A): 1 out of 7 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.3-5.6 174/2.9=96, 1671/2.1=84, 175/3.6=77, 6.4=64...(10) H GLU 60 - HA ALA 361 poor 19 97 20 - 5.3-11.8 H GLN 105 - HA ARG 108 far 2 69 3 - 5.5-8.4 H GLN 105 - HA GLN 107 far 0 91 0 - 6.4-7.4 H GLN 105 - HA GLN 407 far 0 91 0 - 7.7-28.3 H GLN 105 - HA ARG 408 far 0 69 0 - 8.2-28.9 H CYS 69 - HA ALA 61 far 0 100 0 - 8.6-10.8 Violated in 11 structures by 0.06 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 1.3-2.8 71=96, 266/2.1=83, ~277=47, 264/2330=33...(8) QE PHE 50 - HA ALA 361 far 0 96 0 - 5.1-11.7 Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + HA ALA 61 far 0 57 0 - 6.0-8.8 QE PHE 47 + HA ALA 361 far 0 57 0 - 6.3-12.7 H GLU 67 + HA ALA 61 far 0 97 0 - 7.0-8.7 Violated in 20 structures by 3.27 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 62 + QD2 LEU 362 OK 46 100 50 93 1.3-3.8 2269=32, 2.1/2263=14, 2279/2.1=13, 3792/8264=12...(35) 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 1.6-3.4 2.1/2374=61, 2361=52, 2.1/2375=33, 2368/779=33...(31) QD1 LEU 65 + QD2 LEU 362 OK 34 90 43 88 1.4-6.2 8289/147=28, 2361=21, 3795/8266=12, 2280/2.1=12...(27) QD2 LEU 93 - QD2 LEU 62 poor 19 63 30 - 3.2-7.0 QD2 LEU 93 - QD2 LEU 362 far 11 63 18 - 3.4-9.4 HG LEU 73 - QD2 LEU 362 far 0 78 0 - 8.9-13.0 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 17 assignments used, quality = 0.98: QG1 VAL 88 + QD2 LEU 62 OK 98 100 100 98 1.5-2.6 3777/3747=30, 2.1/3148=30, 3794/2266=27, 2288/2.1=22...(27) QD1 LEU 93 - QD2 LEU 362 poor 17 68 25 - 2.7-11.2 QD1 LEU 93 - QD2 LEU 62 poor 14 68 20 - 2.6-8.0 QG1 VAL 88 - QD2 LEU 362 far 10 100 10 - 2.9-5.4 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 5.6-10.8 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 6.2-8.6 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 6.7-8.6 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 6.9-11.6 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 7.0-9.7 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 7.0-9.7 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 7.1-10.5 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 7.1-8.6 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 7.8-10.5 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.2-10.5 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 9.2-11.2 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 9.9-12.8 Violated in 2 structures by 0.01 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD2 LEU 362 OK 37 100 43 87 1.4-5.4 2.1/2269=21, 2278=20, 2279/2.1=15, 3.0/780=12...(24) HB3 LEU 93 - QD2 LEU 62 poor 14 71 20 - 2.3-9.6 HB3 LEU 93 - QD2 LEU 362 poor 6 71 33 27 1.8-12.1 4.6/8217=19, 4.0/1173=9 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 3.8-5.0 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 5.0-7.6 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 2 out of 7 assignments used, quality = 0.84: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 1.9-3.1 3.1=100 HB3 LEU 62 + QD2 LEU 362 OK 25 78 38 86 1.4-5.9 1.8/780=18, 3.1/2269=17, 770/2.1=15, 3.0/2278=14...(24) HG3 GLN 91 - QD2 LEU 362 far 14 95 15 - 1.9-9.8 HG3 GLN 91 - QD2 LEU 62 far 2 95 3 - 3.0-6.7 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.0-8.3 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 2 out of 12 assignments used, quality = 0.99: HB3 PRO 112 + QD2 LEU 62 OK 94 95 100 100 1.4-3.7 1.8/8210=71, 2.3/3747=48, 3796/2262=42, 3751=38...(32) QB ALA 61 + QD2 LEU 62 OK 75 100 75 99 1.9-4.4 8145/8215=51, 1595=46, 8146/8216=45, 882/4.4=38...(23) HB3 PRO 112 - QD2 LEU 362 far 5 95 5 - 3.4-6.9 QB ALA 61 - QD2 LEU 362 far 2 100 3 - 3.8-6.5 HB3 GLU 113 - QD2 LEU 362 far 2 76 3 - 3.9-9.8 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 4.9-9.4 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 5.0-7.6 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 5.2-9.7 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.1-8.7 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 8.6-11.3 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 9.5-12.2 QB ARG 46 - QD2 LEU 362 far 0 60 0 - 9.9-15.3 Violated in 1 structures by 0.02 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 21 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.4-3.1 3752=58, 2.3/3747=51, 3792/2.1=42, 1.8/2265=42...(32) QB GLN 59 - QD2 LEU 362 far 5 97 5 - 2.6-8.4 HB3 PRO 58 - QD2 LEU 62 far 4 71 5 - 3.5-7.0 HB2 PRO 112 - QD2 LEU 362 far 2 100 3 - 4.0-5.9 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 4.6-5.9 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 5.3-8.0 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.5-8.5 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 5.6-8.5 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 6.3-10.0 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.5-8.2 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 6.6-9.2 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.0-8.9 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 7.5-10.3 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.7-9.3 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 8.2-11.1 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 8.4-10.3 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 8.4-12.5 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 8.7-14.2 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 9.4-12.4 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 9.5-14.0 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 5.28 A increased from 4.69 A): 4 out of 10 assignments used, quality = 0.83: HG2 GLU 113 + QD2 LEU 62 OK 55 60 93 100 4.0-6.6 ~3835=70, 1266/1275=57, 1.8/3834=57, 3.9/3836=47...(18) QB GLU 90 + QD2 LEU 362 OK 32 76 45 95 1.6-11.2 ~8305=70, 1157/2312=17, 3.3/2311=13, 6.8/8208=12...(19) QB GLU 90 + QD2 LEU 62 OK 27 76 38 96 4.7-8.4 5.4/3177=38, 7.6/8207=33, 6.0/1133=30, 7.6/3148=26...(15) HG2 GLU 113 + QD2 LEU 362 OK 21 60 40 89 3.8-8.0 7.0/8266=37, 7.0/8264=34, 8.2/8268=26, 3.9/8156=16...(13) HG2 GLN 59 - QD2 LEU 362 far 17 99 18 - 1.5-10.7 HG2 GLN 59 - QD2 LEU 62 far 5 99 5 - 5.4-8.1 HG3 GLN 64 - QD2 LEU 62 far 2 96 3 - 5.9-8.4 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 6.3-10.7 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 6.6-8.2 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 7.6-10.3 Violated in 2 structures by 0.05 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 4.15 A increased from 3.90 A): 4 out of 8 assignments used, quality = 0.94: HB2 PHE 92 + QD2 LEU 62 OK 66 73 90 99 1.1-5.0 1.8/8212=60, 2.4/2308=53, 4.4/166=44, 3.0/3228=30...(21) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 99 1.0-3.8 2.4/2308=53, 4.4/166=44, 1.8/3238=38, 3.0/3228=30...(19) HB2 PHE 92 + QD2 LEU 362 OK 31 73 48 90 2.6-8.0 2.4/147=24, 7.0/8217=20, 1.8/8212=19, 444/1173=18...(21) HB3 PHE 92 + QD2 LEU 362 OK 25 65 45 86 1.8-7.0 2.4/147=24, 7.0/8217=20, 1.8/3238=18, 4.7/1173=16...(18) HD2 ARG 66 - QD2 LEU 62 far 7 97 8 - 3.7-8.0 HD2 ARG 66 - QD2 LEU 362 far 2 97 3 - 4.2-10.0 HB2 CYS 49 - QD2 LEU 62 far 0 100 0 - 8.6-13.6 HB2 CYS 49 - QD2 LEU 362 far 0 100 0 - 10.0-16.9 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 62 + QD1 LEU 362 OK 47 100 50 94 1.3-3.8 2260=32, 8210/8265=22, 8214/2196=16, 2263/2.1=14...(33) QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 9.6-12.2 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 = 0.99: QG1 VAL 88 + QD1 LEU 62 OK 97 100 98 100 2.8-4.7 2262/2.1=98, 2288/2.1=57, ~3148=48, 8197/3.1=43...(19) QG1 VAL 88 + QD1 LEU 362 OK 44 100 45 99 3.3-6.5 3796/8267=60, 3794/8265=53, ~3138=35, 2262/2269=30...(21) HB3 LEU 96 - QD1 LEU 362 far 2 90 3 - 5.2-10.9 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 5.5-10.3 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 5.5-8.3 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 5.5-8.5 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 5.7-8.2 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 5.7-8.8 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.0-10.2 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 7.0-10.3 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 7.1-12.0 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 7.6-10.0 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.0-10.3 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.2-10.6 Violated in 2 structures by 0.03 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 1.9-3.2 3.1=100 HB3 LEU 62 - QD1 LEU 362 poor 19 78 28 88 2.9-6.9 1.8/2273=18, 770=18, 3.1/2269=18, 2264/2.1=16...(23) HG3 GLN 91 - QD1 LEU 362 far 5 95 5 - 3.5-10.3 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.3-7.8 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 5.5-8.6 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 5.8-9.6 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD1 LEU 362 OK 49 100 53 93 1.9-5.8 2.1/2269=25, 2279=22, 2278/2.1=19, 3.0/770=17...(28) QB ALA 115 + QD1 LEU 62 OK 33 97 38 90 2.4-5.7 2.9/8310=36, 4.6/1619=26, 1678/2.1=23, 982/978=20...(18) QB ALA 115 - QD1 LEU 362 poor 19 97 20 - 3.6-6.9 HB3 LEU 93 - QD1 LEU 62 poor 14 71 20 - 2.2-10.9 HB3 LEU 93 - QD1 LEU 362 lone 3 71 33 15 1.1-12.6 4.0/2304=5, 2263/2.1=3, 2.9/778=2, 6.9/2301=2...(6) 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 13 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 40 96 45 94 1.4-6.9 151=26, 1.8/770=25, 3.1/2269=21, 3.0/2279=19...(24) HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 6.0-10.1 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 7.1-11.6 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 7.2-10.3 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 7.7-15.1 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 7.8-9.3 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 8.5-13.7 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 8.5-12.0 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 9.1-14.2 HB3 GLU 53 - QD1 LEU 362 far 0 68 0 - 9.1-14.6 HB2 LEU 86 - QD1 LEU 62 far 0 100 0 - 9.4-13.0 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 9.8-13.4 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): 4 out of 11 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 97 100 98 100 1.8-5.0 1595/2.1=76, 882/4.4=66, 1603/3.9=53, 1596=52...(15) HB3 PRO 112 + QD1 LEU 62 OK 90 95 95 100 2.1-5.2 ~8210=69, ~2266=68, 3791=58, 3751/2.1=58...(29) QB ALA 61 + QD1 LEU 362 OK 42 100 50 85 2.1-6.1 1596=24, 1595/2269=21, 158/2302=17, 5.6/770=16...(17) HB3 PRO 112 + QD1 LEU 362 OK 38 95 40 100 2.6-7.4 1.8/8265=85, 8267=79, 8266/2.1=67, ~8264=63...(17) HB3 GLU 113 - QD1 LEU 62 poor 15 76 20 - 4.3-6.9 HG LEU 96 - QD1 LEU 362 far 12 81 15 - 3.3-9.3 HB3 GLU 113 - QD1 LEU 362 far 11 76 15 - 3.1-8.7 HG LEU 96 - QD1 LEU 62 far 8 81 10 - 3.4-8.3 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.5-9.5 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.0-11.0 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 9.9-14.0 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 = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 95 100 95 100 1.7-4.1 8210/2.1=71, 3792=47, ~3747=33, 1.8/3791=31...(30) QB GLN 59 + QD1 LEU 62 OK 70 97 73 99 3.3-4.1 3.2/8308=47, 8137/1619=44, 2.5/2196=37, ~2198=24...(23) HB2 PRO 112 + QD1 LEU 362 OK 27 100 28 99 3.2-6.5 8265=65, 8264/2.1=61, 1.8/8267=54, ~8266=39...(16) QB GLN 59 + QD1 LEU 362 OK 26 97 30 88 1.8-6.1 ~8214=37, 2.5/2208=27, ~8218=25, 2.5/2196=17...(19) HB3 PRO 58 - QD1 LEU 62 poor 17 71 30 81 2.8-5.2 3.9/8308=40, 2138/1619=31, 4.9/2196=20, 8257/1619=8...(16) HB3 PRO 58 - QD1 LEU 362 far 0 71 0 - 4.4-6.3 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 4.8-10.0 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.1-8.4 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.3-7.3 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 6.4-10.4 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 6.4-10.0 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 6.6-10.9 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.7-10.1 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 7.2-11.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.6-13.2 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 7.7-11.8 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 7.7-14.6 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 7.7-10.0 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.9-9.8 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.4-12.4 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.6-12.5 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 5.46 A increased from 4.37 A): 5 out of 10 assignments used, quality = 0.99: HG2 GLU 113 + QD1 LEU 62 OK 83 85 98 100 3.4-5.5 1.8/3835=86, 3832=64, 3.9/3837=63, 3840/2.1=61...(20) HG2 GLN 59 + QD1 LEU 62 OK 73 87 85 99 3.7-6.1 835/8308=72, 3.7/2196=57, 3.5/857=41, 3.5/852=39...(10) HG2 GLN 59 + QD1 LEU 362 OK 41 87 50 94 2.4-8.1 2208=59, 3.5/852=26, 3.7/2196=25, 2206/1619=25...(11) QB GLU 90 + QD1 LEU 362 OK 35 95 38 99 3.4-12.4 2.5/8305=97, 2267/2.1=18, 3.3/8311=15, ~2299=11...(11) HG2 GLU 113 + QD1 LEU 362 OK 27 85 35 92 4.2-8.4 7.0/8265=39, 7.0/8267=39, 3840/2279=20, 3832=18...(13) HG3 GLN 64 - QD1 LEU 62 far 2 100 3 - 5.7-8.6 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 6.2-10.5 HG3 GLN 64 - QD1 LEU 362 far 0 100 0 - 6.3-11.4 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 7.6-11.9 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 8.8-10.8 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 6 assignments used, quality = 0.87: HB2 PHE 92 + QD1 LEU 62 OK 78 85 93 100 2.1-6.4 ~8212=62, ~2308=53, ~147=53, 3238/2.1=52...(20) HB2 PHE 92 + QD1 LEU 362 OK 40 85 48 99 1.1-8.9 ~8215=80, 4.4/2302=30, 3238/2.1=25, ~147=24...(24) HD2 ARG 66 - QD1 LEU 62 far 12 99 13 - 5.0-8.0 HD2 ARG 66 - QD1 LEU 362 far 0 99 0 - 6.2-11.0 HB2 CYS 49 - QD1 LEU 62 far 0 100 0 - 9.1-15.7 HB2 CYS 49 - QD1 LEU 362 far 0 100 0 - 9.4-17.5 Violated in 8 structures by 0.13 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 + HG LEU 362 OK 46 100 48 97 1.4-5.4 2269/2.1=27, 2263=26, 8218/839=25, 2.1/2279=22...(29) QD1 LEU 73 - HG LEU 362 far 0 98 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 + HG LEU 362 OK 81 100 83 99 1.9-5.8 2269/2.1=31, 2.1/2278=28, 770/3.0=27, 2272=26...(30) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 2 out of 8 assignments used, quality = 0.92: QD1 LEU 65 + HG LEU 62 OK 87 97 90 100 2.4-5.8 2261/2.1=69, ~2374=64, 887/884=48, 2368/4.3=48...(17) QD1 LEU 65 + HG LEU 362 OK 42 97 53 84 1.1-9.1 2361/2.1=26, 8289/145=25, 887/884=18, 2261/2278=18...(15) QD2 LEU 89 - HG LEU 362 poor 20 65 30 - 3.3-10.2 QD2 LEU 89 - HG LEU 62 poor 15 65 45 51 1.9-8.4 6.5/2288=24, 3744/3742=16, 3200/2298=16, 3795/2282=6...(6) QD1 LEU 87 - HG LEU 362 far 0 71 0 - 6.9-10.6 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.1-10.9 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.5-12.1 QD1 LEU 84 - HG LEU 362 far 0 71 0 - 9.6-13.5 Violated in 2 structures by 0.08 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 62 - HG LEU 362 far 17 99 18 - 2.5-8.5 HG LEU 89 - HG LEU 62 far 0 60 0 - 4.8-11.7 HG LEU 89 - HG LEU 362 far 0 60 0 - 5.1-14.2 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 7.5-13.1 QB LEU 84 - HG LEU 362 far 0 100 0 - 7.5-12.1 QB LEU 84 - HG LEU 62 far 0 100 0 - 8.4-10.2 HB2 LEU 86 - HG LEU 362 far 0 100 0 - 8.4-17.8 QB ARG 48 - HG LEU 362 far 0 78 0 - 8.5-17.5 QB ARG 48 - HG LEU 62 far 0 78 0 - 9.2-14.5 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 = 0.99: QB ALA 61 + HG LEU 62 OK 94 99 95 100 2.9-6.1 1670/884=95, 1595/2.1=91, 1603/4.3=64, 1596/2.1=60...(17) HB3 PRO 112 + HG LEU 62 OK 74 78 95 100 1.2-6.5 ~8210=84, ~2266=83, ~3747=69, ~3752=62...(31) QB ALA 61 + HG LEU 362 OK 36 99 43 85 3.4-8.9 8145/145=30, 1596/2.1=28, 8146/180=26, 1595/2278=24...(11) HB3 PRO 112 - HG LEU 362 poor 16 78 20 - 3.4-9.0 QB ARG 66 - HG LEU 62 far 9 71 13 - 3.8-7.7 HG LEU 96 - HG LEU 62 far 5 96 5 - 5.1-10.9 QB ARG 66 - HG LEU 362 far 4 71 5 - 4.6-10.7 HG LEU 96 - HG LEU 362 far 2 96 3 - 5.6-12.5 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 6.9-11.9 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 9.7-14.4 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 62 - HG LEU 362 far 15 100 15 - 3.3-7.8 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 4.4-10.4 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 4.8-13.5 HB3 LEU 86 - HG LEU 362 far 0 76 0 - 8.5-18.2 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.1 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 46 100 48 97 1.4-5.9 2.1/770=28, 780/1.8=25, 2269/3.1=24, 2278/3.0=20...(30) HB3 ARG 44 - HB3 LEU 362 far 0 100 0 - 9.3-20.1 QD1 LEU 73 - HB3 LEU 362 far 0 98 0 - 9.6-13.9 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HB3 LEU 362 far 5 100 5 - 1.6-9.4 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 5.6-12.3 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 6.2-15.0 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.9-10.6 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 7.1-12.0 HB2 LEU 86 - HB3 LEU 362 far 0 93 0 - 8.7-17.8 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 8.9-14.3 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 - 1.6-9.4 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 6.1-11.5 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 7.0-15.2 HB3 LEU 86 - HB2 LEU 362 far 0 76 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 LEU 62 - HA LEU 362 poor 20 100 28 72 3.3-8.4 770/4.0=16, 2284/779=16, 3.1/146=13, 769=12...(16) HB3 LEU 89 - HA LEU 62 far 0 87 0 - 5.6-9.4 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 6.9-13.2 HB3 LEU 86 - HA LEU 362 far 0 76 0 - 8.3-17.5 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.91 A increased from 4.63 A): 2 out of 15 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 62 OK 100 100 100 100 1.7-4.7 2262/2.1=100, 2270/2.1=53, ~3148=50, 886/884=48...(14) QG1 VAL 88 + HG LEU 362 OK 25 100 30 85 3.5-8.2 ~3138=38, 2262/2278=27, 2270/2.1=24, 2270/2279=17...(10) QD1 LEU 93 - HG LEU 362 poor 17 68 25 - 3.8-13.6 QD1 LEU 93 - HG LEU 62 poor 15 68 23 - 3.2-11.2 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 5.9-14.4 HB3 LEU 96 - HG LEU 62 far 0 97 0 - 7.1-13.6 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.3-11.2 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 7.3-11.5 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 7.4-12.0 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 7.6-11.8 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 8.4-14.2 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 8.5-11.2 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 9.2-13.6 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 9.5-13.1 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 9.7-13.6 Violated in 4 structures by 0.03 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 4.22 A increased from 3.55 A): 6 out of 14 assignments used, quality = 1.00: HA PRO 112 + QD2 LEU 62 OK 91 96 95 100 2.2-4.9 2.3/8210=84, 3746=73, 2.3/3751=52, 3.8/3747=52...(29) HA GLN 59 + QD2 LEU 62 OK 74 96 78 100 2.9-5.0 2198/3.1=63, 2196/2.1=51, 877/4.4=43, ~8308=40...(24) HA PHE 92 + QD2 LEU 62 OK 58 71 83 99 2.1-4.9 3.0/8212=48, 3.7/2308=41, 5.6/166=33, 3.0/3238=33...(18) HA GLN 59 + QD2 LEU 362 OK 42 96 53 84 2.9-7.5 2196/2.1=23, 2195=20, 2198/780=17, 2196/2269=14...(21) HA GLN 91 + QD2 LEU 362 OK 40 100 48 83 2.2-12.0 1861/8217=20, 3.9/8208=15, 3220/4.0=13, 3.0/2312=12...(21) HA PHE 92 + QD2 LEU 362 OK 28 71 45 88 1.7-8.3 6.8/8217=22, 3.6/1173=21, 3.7/147=18, 3.0/8212=16...(20) HA PRO 112 - QD2 LEU 362 far 14 96 15 - 4.6-7.5 HA GLN 91 - QD2 LEU 62 far 2 100 3 - 4.8-8.5 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 6.9-8.7 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 7.8-11.2 HA GLN 82 - QD2 LEU 362 far 0 92 0 - 9.0-14.7 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 9.4-13.0 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 9.5-12.1 HA GLN 105 - QD2 LEU 362 far 0 99 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 4 out of 14 assignments used, quality = 0.99: HA GLN 59 + QD1 LEU 62 OK 95 96 100 99 1.7-2.7 2.9/8308=48, 2198/3.1=46, 2196=46, 877/4.4=30...(23) HA PRO 112 + QD1 LEU 62 OK 52 96 55 99 1.4-5.7 3746/2.1=39, ~8210=37, ~2266=36, 2.3/3792=34...(25) HA GLN 59 + QD1 LEU 362 OK 30 96 38 85 1.7-5.4 ~8218=26, 3.7/2208=21, 2196=20, 2198/151=13...(21) HA PRO 112 + QD1 LEU 362 OK 20 96 23 95 2.8-7.7 2.3/8265=50, 2.3/8267=47, ~8264=33, ~8266=32...(19) HA PHE 92 - QD1 LEU 362 poor 20 71 45 63 1.2-8.6 5.6/2302=9, 3.0/2277=9, 3228/2.1=8, ~3238=7...(19) HA PHE 92 - QD1 LEU 62 poor 19 71 28 - 3.0-6.9 HA GLN 91 - QD1 LEU 362 far 7 100 8 - 3.5-12.7 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.2-9.7 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 6.7-10.7 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 7.2-13.3 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 7.6-11.3 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 8.1-14.7 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 9.0-11.3 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 5.04 A increased from 4.48 A): 6 out of 11 assignments used, quality = 1.00: HA GLN 59 + HG LEU 62 OK 96 96 100 100 3.0-5.1 2198/3.0=83, 877/884=72, 2.9/839=70, 2196/2.1=62...(19) HA PRO 112 + HG LEU 62 OK 72 96 75 100 1.8-7.6 ~8210=71, ~2266=70, 3746/2.1=70, ~3752=52...(25) HA PHE 92 + HG LEU 62 OK 33 71 48 99 3.3-8.1 ~8212=42, 3228/2.1=37, 3.7/2298=36, ~3238=32...(17) HA PHE 92 + HG LEU 362 OK 30 71 48 88 1.0-11.6 3228/2.1=18, 3.7/2298=17, ~3238=15, ~2277=14...(20) HA GLN 91 + HG LEU 362 OK 27 100 40 67 2.4-16.3 3220/3.7=18, ~2312=13, 1863/884=13, 2289/2.1=11...(14) HA GLN 59 + HG LEU 362 OK 26 96 30 90 4.0-7.7 ~8218=54, 2196/2.1=28, 2195/2.1=26, 2196/2279=20...(14) HA PRO 112 - HG LEU 362 far 2 96 3 - 4.2-9.5 HB3 SER 111 - HG LEU 62 far 0 68 0 - 6.8-11.8 HA GLN 91 - HG LEU 62 far 0 100 0 - 7.0-12.3 HB3 SER 111 - HG LEU 362 far 0 68 0 - 9.8-14.1 HA GLN 105 - HG LEU 62 far 0 99 0 - 10.0-16.7 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 10 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.2-3.5 3.6=100 H GLU 90 - HA LEU 362 poor 15 100 25 60 4.0-14.4 411=31, 406/428=13, 2311/779=9, 2299/3.7=9...(8) H GLU 90 - HA LEU 62 far 0 100 0 - 5.7-9.3 H ALA 63 - HA LEU 362 far 0 92 0 - 5.9-9.2 H HIS 51 - HA LEU 62 far 0 87 0 - 6.5-11.5 H HIS 51 - HA LEU 362 far 0 87 0 - 6.9-16.9 H ALA 117 - HA LEU 62 far 0 89 0 - 7.7-11.3 H GLU 90 - HA LEU 45 far 0 82 0 - 8.9-14.6 H ALA 117 - HA LEU 362 far 0 89 0 - 9.2-13.7 H ALA 63 - HA LEU 345 far 0 71 0 - 9.7-23.7 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.48 A increased from 4.22 A): 2 out of 7 assignments used, quality = 0.91: H LEU 65 + HA LEU 62 OK 78 85 93 100 2.7-5.0 2315/779=59, 202/3.6=48, 2400/2368=47, 203=41...(14) H ARG 66 + HA LEU 62 OK 61 63 100 96 3.3-4.5 4.9/2368=38, 4.9/2369=33, 213/4.8=32, 948/779=28...(13) HE ARG 44 - HA LEU 45 far 9 71 13 - 3.7-6.9 H ARG 66 - HA LEU 362 far 0 63 0 - 7.0-10.1 H LEU 65 - HA LEU 362 far 0 85 0 - 7.7-10.9 H LEU 65 - HA LEU 345 far 0 64 0 - 7.9-21.4 H ARG 66 - HA LEU 345 far 0 45 0 - 8.0-21.8 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 8 assignments used, quality = 0.94: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.7-2.9 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 27 97 30 91 3.5-5.0 180/3.6=49, 1697/5.0=31, 181/2293=20, 6.8=14...(17) H LEU 93 - HA LEU 62 far 2 100 3 - 4.0-8.3 H LEU 93 - HA LEU 362 far 0 100 0 - 4.2-13.9 H LEU 62 - HA LEU 362 far 0 85 0 - 6.1-8.4 H GLN 64 - HA LEU 362 far 0 97 0 - 7.6-10.9 H GLN 64 - HA LEU 345 far 0 78 0 - 8.2-23.3 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 = 0.80: H GLN 59 + HB2 LEU 62 OK 61 68 90 100 4.6-6.1 2.9/2198=93, 838=68, 839/3.0=54, ~2196=37...(15) H ALA 116 + HB2 LEU 62 OK 49 97 50 100 4.2-8.0 977/3.1=67, 978/3.1=59, ~1619=50, ~8301=47...(13) H LEU 89 - HB2 LEU 362 far 17 99 18 - 5.8-13.4 H LEU 89 - HB2 LEU 62 far 7 99 8 - 5.5-9.3 H GLN 59 - HB2 LEU 362 far 3 68 5 - 5.6-8.9 H ALA 116 - HB2 LEU 362 far 0 97 0 - 7.2-11.0 H LEU 68 - HB2 LEU 345 far 0 100 0 - 7.6-24.5 H LEU 68 - HB2 LEU 362 far 0 100 0 - 8.6-16.4 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.0-11.1 Violated in 10 structures by 0.13 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.80: H ALA 63 + HB3 LEU 62 OK 80 81 100 100 3.2-4.2 901=79, 1878/1.8=75, 176/4.0=55, 904/3.1=30...(11) H GLU 90 - HB3 LEU 362 poor 20 100 20 - 3.6-15.4 H GLY 94 - HB3 LEU 362 poor 17 68 25 - 1.5-16.6 H ALA 63 - HB3 LEU 362 far 4 81 5 - 4.3-10.8 H HIS 51 - HB3 LEU 362 far 2 73 3 - 4.5-19.0 H ALA 117 - HB3 LEU 62 far 0 97 0 - 5.6-10.9 H GLU 90 - HB3 LEU 62 far 0 100 0 - 5.9-11.9 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.2-11.5 H HIS 51 - HB3 LEU 62 far 0 73 0 - 8.6-13.3 H ALA 117 - HB3 LEU 362 far 0 97 0 - 8.7-13.0 Violated in 3 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 362 poor 20 99 20 - 4.2-12.3 H LEU 89 - HB3 LEU 62 poor 18 99 25 71 4.0-9.6 1133/3.1=35, 4.1/8197=31, ~3177=23, 3.0/1873=10 H ALA 116 - HB3 LEU 62 far 7 97 8 - 4.9-9.2 H GLN 59 - HB3 LEU 62 far 5 68 8 - 4.3-7.7 H GLN 59 - HB3 LEU 362 far 0 68 0 - 7.2-10.0 H ALA 116 - HB3 LEU 362 far 0 97 0 - 7.6-11.0 H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.1-10.4 H LEU 68 - HB3 LEU 362 far 0 100 0 - 8.5-15.8 Violated in 16 structures by 1.22 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 1.6-4.7 ~166=69, 147/2.1=66, ~2309=52, 186/884=52...(25) QD PHE 92 + HG LEU 362 OK 46 97 48 99 2.0-8.0 ~8216=73, 147/2.1=30, ~2302=28, 186/884=21...(26) HE22 GLN 59 - HG LEU 362 poor 13 93 23 60 1.8-11.2 ~852=26, 857/2.1=24, 857/2279=14, 167/839=12 HE22 GLN 59 - HG LEU 62 far 7 93 8 - 4.2-8.8 H LEU 96 - HG LEU 362 far 2 99 3 - 5.0-15.6 H LEU 96 - HG LEU 62 far 0 99 0 - 7.4-10.9 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.50 A increased from 4.90 A): 2 out of 10 assignments used, quality = 0.87: H ALA 63 + HG LEU 62 OK 81 81 100 100 3.1-5.6 2296/3.0=89, 176/884=85, 1878/3.0=84, 6.0=79...(16) H GLU 90 + HG LEU 362 OK 34 100 38 90 2.6-14.8 ~8305=68, 411/3.7=29, 2311/2.1=16, 8311/2.1=13...(11) H ALA 117 - HG LEU 62 poor 19 97 23 86 4.9-10.1 1299/2.1=83, 130/180=9, 2216/2291=5 H GLY 94 - HG LEU 362 poor 15 68 43 53 1.6-15.2 4.5/2300=12, 7.8/2298=9, 2311/2.1=8, 2303/2.1=7...(13) H ALA 63 - HG LEU 362 far 12 81 15 - 4.0-10.4 H GLU 90 - HG LEU 62 far 10 100 10 - 5.5-11.2 H GLY 94 - HG LEU 62 far 7 68 10 - 5.0-11.6 H HIS 51 - HG LEU 362 far 0 73 0 - 6.3-18.1 H ALA 117 - HG LEU 362 far 0 97 0 - 6.5-11.3 H HIS 51 - HG LEU 62 far 0 73 0 - 6.9-14.0 Violated in 2 structures by 0.01 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.48 A increased from 3.77 A): 3 out of 6 assignments used, quality = 0.92: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.1-4.5 884=85, 883/3.0=73, 885/3.0=66, 889/2.1=62...(20) H LEU 93 + HG LEU 62 OK 27 100 38 74 2.2-10.2 1173/2.1=33, 440/2298=26, 2304/2.1=14, 6.4/180=11...(10) H LEU 93 + HG LEU 362 OK 25 100 38 68 1.7-13.4 1173/2.1=29, 2304/2.1=13, 440/2298=12, 1877/3.0=8...(15) H LEU 62 - HG LEU 362 far 11 85 13 - 4.4-9.0 H GLN 64 - HG LEU 62 far 0 97 0 - 5.1-7.8 H GLN 64 - HG LEU 362 far 0 97 0 - 6.2-12.1 Violated in 2 structures by 0.00 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 1.3-4.1 2308/2.1=61, ~166=52, ~2309=39, ~8212=38...(31) HZ PHE 92 + QD1 LEU 62 OK 65 73 93 96 2.4-5.1 ~166=52, ~2309=39, 176/8301=33, 2.2/2302=32...(14) QD PHE 92 + QD1 LEU 362 OK 52 100 53 98 0.9-6.0 ~8216=56, 2.2/2302=29, 147/2.1=27, 2308/2269=17...(34) HE22 GLN 59 + QD1 LEU 62 OK 49 100 53 93 1.8-6.0 856/1619=39, 1.7/852=35, 857=34, 5.5/2196=27...(15) HE22 GLN 59 + QD1 LEU 362 OK 44 100 53 84 1.9-8.1 3.5/2208=35, 1.7/852=24, 857=19, 856/1619=17...(14) HZ PHE 92 + QD1 LEU 362 OK 23 73 38 83 3.9-6.5 ~8216=56, 2.2/2302=29, ~2309=12, 5.8/2277=9...(12) H LEU 96 - QD1 LEU 362 far 6 85 8 - 4.3-11.7 H LEU 96 - QD1 LEU 62 far 0 85 0 - 5.1-10.1 H PHE 50 - QD1 LEU 362 far 0 81 0 - 6.8-14.1 H PHE 50 - QD1 LEU 62 far 0 81 0 - 7.4-12.4 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.95: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.5-3.5 166/2.1=76, ~2308=48, ~147=47, 1657/1619=45...(32) QE PHE 92 + QD1 LEU 362 OK 74 83 90 99 2.5-5.1 ~8215=73, 166/2269=22, ~147=21, ~2308=20...(32) QD PHE 50 - QD1 LEU 362 far 17 100 18 - 2.7-10.2 QD PHE 50 - QD1 LEU 62 far 10 100 10 - 4.0-8.9 HD2 HIS 51 - QD1 LEU 362 far 0 99 0 - 7.6-14.7 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 8.2-13.8 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 5.44 A increased from 4.58 A): 4 out of 8 assignments used, quality = 0.95: H ALA 117 + QD1 LEU 62 OK 70 100 70 100 3.8-6.8 1299=99, 1294/1619=80, 533/978=56, 575/3837=42...(12) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 3.4-5.3 5.1=100 H GLU 90 + QD1 LEU 362 OK 36 99 38 98 2.9-12.1 2.9/8305=94, 411/4.0=26, 2299/2.1=17, 2311/2.1=15...(10) H GLY 94 + QD1 LEU 362 OK 22 83 48 55 1.4-11.7 4.5/2304=12, 7.0/2277=12, 2311/2.1=8, 2299/2.1=8...(14) H GLU 90 - QD1 LEU 62 poor 18 99 30 62 5.4-9.7 6.9/2270=26, 2311/2.1=15, ~2267=10, 412/2305=8...(9) H GLY 94 - QD1 LEU 62 poor 17 83 40 51 4.3-9.7 7.0/2277=23, 4.5/2304=12, 2311/2.1=10, 7.8/2301=9...(7) H ALA 63 - QD1 LEU 362 poor 15 65 23 - 2.2-8.7 H ALA 117 - QD1 LEU 362 far 7 100 8 - 4.6-8.5 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 4 out of 6 assignments used, quality = 0.99: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.4-3.7 4.4=90, 884/2.1=88, 883/3.1=73, 885/3.1=65...(26) H LEU 62 + QD1 LEU 362 OK 38 95 45 89 2.0-7.1 884/2279=25, 4.0/770=21, 883/151=21, 4.4/2269=19...(18) H LEU 93 + QD1 LEU 62 OK 35 100 48 74 1.7-8.4 1173/2.1=29, 444/2277=24, 440/2301=14, 2300/2.1=13...(15) H LEU 93 + QD1 LEU 362 OK 34 100 48 72 1.0-10.6 1173/2.1=26, 444/2277=12, 2300/2.1=12, 6.4/2302=11...(17) H GLN 64 - QD1 LEU 362 far 5 100 5 - 4.4-10.3 H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 5.01 A increased from 4.22 A): 6 out of 10 assignments used, quality = 1.00: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 2.3-5.3 2.9/1619=78, 565/8310=74, 978=73, 977/2.1=65...(22) H GLN 59 + QD1 LEU 62 OK 66 68 98 100 3.4-4.8 2.9/2196=58, 839/2.1=53, ~2198=45, 842=40...(26) H LEU 89 + QD1 LEU 62 OK 34 99 35 99 4.5-7.5 2297/3.1=74, 1133/2.1=50, 4.1/2270=40, ~3177=37...(12) H ALA 116 + QD1 LEU 362 OK 29 97 38 79 4.4-7.1 978=20, 2.9/8301=19, 977/2260=19, ~1618=12...(15) H LEU 89 + QD1 LEU 362 OK 26 99 30 88 3.2-9.7 5.8/8305=49, 2297/770=26, 4.1/2270=18, 1133/2.1=17...(12) H GLN 59 + QD1 LEU 362 OK 23 68 35 97 3.8-6.2 ~8214=63, 4.9/2208=34, 2.9/2196=26, 842=18...(22) H GLN 101 - QD1 LEU 362 far 0 85 0 - 8.0-13.6 H LEU 68 - QD1 LEU 362 far 0 100 0 - 8.4-12.2 H GLN 101 - QD1 LEU 62 far 0 85 0 - 8.5-12.7 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 0 out of 4 assignments used, quality = 0.00: H LEU 65 + QD1 LEU 62 far 15 85 18 - 4.9-7.8 H LEU 65 + QD1 LEU 362 far 13 85 15 - 4.9-9.4 H ARG 66 + QD1 LEU 362 far 5 63 8 - 5.3-9.2 H ARG 66 + QD1 LEU 62 far 5 63 8 - 5.6-6.9 Violated in 18 structures by 0.61 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.15 A increased from 4.85 A): 2 out of 6 assignments used, quality = 0.85: H GLU 113 + QD1 LEU 62 OK 80 87 93 100 2.5-5.9 2.9/3837=68, 1275/2.1=67, 1274=63, 543/8310=53...(20) H GLU 113 + QD1 LEU 362 OK 26 87 30 99 5.1-8.6 3.7/8265=74, 3.7/8267=72, 1275/2269=19, 1274=19...(14) H VAL 88 - QD1 LEU 362 far 9 95 10 - 4.3-10.6 H GLY 110 - QD1 LEU 62 far 0 63 0 - 6.4-11.5 H VAL 88 - QD1 LEU 62 far 0 95 0 - 6.5-8.4 H GLY 110 - QD1 LEU 362 far 0 63 0 - 7.4-13.4 Violated in 5 structures by 0.08 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 11 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.3-3.2 147=69, 2.2/166=60, 2.4/8212=45, 2760/2262=37...(30) QD PHE 92 + QD2 LEU 362 OK 42 100 45 94 2.9-5.3 147=31, 440/1173=15, 2.4/8212=15, ~2302=14...(31) HZ PHE 92 - QD2 LEU 62 far 13 73 18 - 3.6-5.9 HE22 GLN 59 - QD2 LEU 362 far 12 100 13 - 3.0-10.5 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 4.4-8.6 H LEU 96 - QD2 LEU 62 far 0 85 0 - 4.8-9.4 H LEU 96 - QD2 LEU 362 far 0 85 0 - 4.9-12.2 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 5.0-7.8 H PHE 50 - QD2 LEU 362 far 0 81 0 - 6.6-13.5 H PHE 50 - QD2 LEU 62 far 0 81 0 - 6.8-10.4 HE22 GLN 107 - QD2 LEU 62 far 0 90 0 - 9.6-13.4 Violated in 1 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 = 0.93: QE PHE 92 + QD2 LEU 62 OK 91 93 98 100 1.7-4.5 166=93, 2.2/2308=57, 158/1595=39, 4.4/8212=36...(31) QE PHE 92 + QD2 LEU 362 OK 27 93 30 96 4.4-6.3 ~8306=53, 2302/2.1=26, 2.2/147=26, 4.4/3238=12...(28) QD PHE 50 - QD2 LEU 62 far 14 97 15 - 3.7-7.1 QD PHE 50 - QD2 LEU 362 far 7 97 8 - 4.1-10.1 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 7.3-12.8 HD2 HIS 51 - QD2 LEU 362 far 0 100 0 - 8.7-14.8 Violated in 2 structures by 0.03 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.50 A increased from 5.32 A): 2 out of 6 assignments used, quality = 0.62: QE PHE 47 + QD2 LEU 62 OK 50 100 50 100 4.8-6.5 2405/2374=83, 316/3148=60, 2397/2361=58, 2762/2262=56...(12) QE PHE 47 + QD2 LEU 362 OK 24 100 35 69 3.9-9.8 2397/8281=24, 3154/3141=19, 425/1172=15, 402/2311=11...(12) H GLU 67 - QD2 LEU 62 far 0 78 0 - 6.1-8.0 HZ2 TRP 72 - QD2 LEU 362 far 0 100 0 - 7.4-13.8 H GLU 67 - QD2 LEU 362 far 0 78 0 - 7.7-10.2 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 8.3-12.0 Violated in 18 structures by 0.79 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.92 A increased from 4.37 A): 5 out of 10 assignments used, quality = 0.96: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 3.7-5.0 5.1=88, 3.6/779=86, 2296/3.1=76, 1878/3.1=72...(21) H GLU 90 + QD2 LEU 362 OK 40 100 43 93 1.6-11.1 ~8305=57, 411/147=25, 403/2312=16, 2299/2.1=14...(16) H GLU 90 + QD2 LEU 62 OK 39 100 40 97 3.5-7.6 3.6/3177=47, 404/1133=39, 6.9/8207=35, 402/2310=29...(13) H GLY 94 + QD2 LEU 62 OK 26 68 45 83 4.4-8.2 4.5/1173=26, 7.0/8212=24, 430/2317=20, 6.8/3228=19...(12) H GLY 94 + QD2 LEU 362 OK 21 68 45 69 1.7-11.4 4.5/1173=23, 430/2317=9, 6.8/3228=9, 7.0/3238=9...(17) H ALA 63 - QD2 LEU 362 poor 19 81 30 80 4.7-7.3 2296/2284=21, 1878/780=21, 5.1/2269=21, 904=17...(12) H ALA 117 - QD2 LEU 362 far 0 97 0 - 6.1-9.5 H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.1-7.3 H HIS 51 - QD2 LEU 62 far 0 73 0 - 6.2-10.9 H HIS 51 - QD2 LEU 362 far 0 73 0 - 6.6-13.5 Violated in 2 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 = 0.88: H ALA 115 + QD2 LEU 62 OK 52 81 65 100 5.3-6.4 1288/2.1=73, 2.9/1678=64, 565/977=55, 543/1275=53...(13) H GLN 91 + QD2 LEU 62 OK 52 99 53 100 2.9-7.2 1149/8215=73, 1159/2262=48, 1153/2374=45, 413/2317=44...(21) H GLN 91 + QD2 LEU 362 OK 46 99 48 99 1.0-10.6 1160/3148=61, 1149/147=49, 413/2317=21, 5.2/8208=19...(24) H ALA 115 - QD2 LEU 362 far 0 81 0 - 6.3-9.2 H VAL 119 - QD2 LEU 62 far 0 76 0 - 7.8-9.1 H VAL 119 - QD2 LEU 362 far 0 76 0 - 8.8-11.5 Violated in 10 structures by 0.16 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.99 A increased from 3.76 A): 4 out of 7 assignments used, quality = 0.96: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 1.4-4.1 4.4=76, 884/2.1=75, 3.0/779=75, 883/3.1=61...(32) H LEU 93 + QD2 LEU 62 OK 48 100 50 95 1.5-6.9 440/2308=35, 4.7/8212=29, 1173=27, 444/3238=26...(22) H LEU 93 + QD2 LEU 362 OK 39 100 45 88 1.8-9.9 4.5/8217=37, 1173=24, 440/147=15, 444/3238=12...(24) H LEU 62 + QD2 LEU 362 OK 20 85 28 87 4.2-5.9 4.4/2269=17, 884/2278=17, 883/780=17, 888=15...(24) H GLN 64 - QD2 LEU 62 far 0 97 0 - 4.9-6.3 H GLN 64 - QD2 LEU 362 far 0 97 0 - 6.0-9.2 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 9.4-14.1 Violated in 1 structures by 0.01 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 5.41 A increased from 4.33 A): 3 out of 10 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 62 OK 99 99 100 100 2.0-5.5 4.1/8207=88, 2297/3.1=82, 1133=73, 3.0/3177=61...(19) H ALA 116 + QD2 LEU 62 OK 95 97 98 100 4.0-5.3 977=92, 2.9/1618=67, 978/2.1=66, 3.0/3886=66...(19) H LEU 89 + QD2 LEU 362 OK 40 99 43 94 2.7-8.9 3813/8268=57, 1133=24, 2297/2284=23, 1132/2261=20...(15) H GLN 59 - QD2 LEU 62 poor 19 68 28 - 4.4-6.8 H ALA 116 - QD2 LEU 362 far 10 97 10 - 5.1-8.1 H GLN 59 - QD2 LEU 362 far 5 68 8 - 4.6-8.6 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.9-8.6 H LEU 68 - QD2 LEU 362 far 0 100 0 - 7.8-11.7 H GLN 101 - QD2 LEU 362 far 0 85 0 - 9.7-14.1 H GLN 101 - QD2 LEU 62 far 0 85 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.40: H LEU 65 + QD2 LEU 62 OK 40 95 43 100 3.9-5.7 2408/2374=62, 938=55, 2400/2361=45, 2393/2375=42...(15) H LEU 65 - QD2 LEU 362 far 0 95 0 - 5.3-8.7 Violated in 20 structures by 1.06 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 5.02 A increased from 4.73 A): 3 out of 6 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 62 OK 91 96 95 100 3.8-6.0 1275=87, 3.7/8210=82, 3814/3747=59, 3.5/3746=59...(22) H VAL 88 + QD2 LEU 62 OK 40 85 48 99 4.4-6.5 4.0/8207=83, 4.0/3148=55, 3.0/3141=39, 1124=36...(11) H VAL 88 + QD2 LEU 362 OK 24 85 38 76 2.5-9.7 ~3138=41, 1124=22, 3.0/3141=19, 4.7/1133=11...(10) H GLU 113 - QD2 LEU 362 far 10 96 10 - 4.5-7.9 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.8-10.6 H GLY 110 - QD2 LEU 362 far 0 78 0 - 8.6-13.3 Violated in 3 structures by 0.02 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 5.46 A increased from 4.60 A): 2 out of 2 assignments used, quality = 0.99: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 1.9-5.6 1171/2374=74, 1172=65, 1169/2262=65, 1170/2261=62...(25) H PHE 92 + QD2 LEU 362 OK 46 98 48 99 1.2-9.1 430/8217=44, 428/4.0=32, 421/1173=32, 1172=31...(29) Violated in 3 structures by 0.04 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 90 - HA ALA 363 far 0 93 0 - 6.3-19.0 H HIS 51 - HA ALA 363 far 0 99 0 - 6.3-21.7 H ALA 63 - HA ALA 363 far 0 100 0 - 7.5-11.8 H ALA 117 - HA ALA 63 far 0 65 0 - 7.7-14.9 H ALA 117 - HA ALA 363 far 0 65 0 - 9.1-16.4 H GLU 90 - HA ALA 63 far 0 93 0 - 9.5-12.8 H HIS 51 - HA ALA 63 far 0 99 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 5.03 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.98: H ARG 66 + HA ALA 63 OK 98 98 100 100 3.5-4.9 213=98, 208/3.6=59, 942/2418=38, 948/5.9=36...(12) H ARG 66 - HA ALA 363 far 2 98 3 - 5.3-13.6 Violated in 2 structures by 0.01 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.1-3.6 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 4.8-5.5 H LEU 93 - HA ALA 363 far 0 65 0 - 5.2-18.7 H LEU 62 - HA ALA 363 far 0 95 0 - 6.3-11.6 H GLN 64 - HA ALA 363 far 0 78 0 - 6.9-13.8 H LEU 93 - HA ALA 63 far 0 65 0 - 8.4-12.5 H LEU 45 - HA ALA 363 far 0 100 0 - 8.6-25.4 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 4.14 A increased from 3.90 A): 1 out of 10 assignments used, quality = 0.84: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 2.4-4.3 2326=78, 2339/1697=62, 3.5/917=45, 895/2.9=38...(9) HB3 ASP 120 - QB ALA 117 poor 16 36 45 - 3.9-6.0 HG2 GLN 64 - QB ALA 363 far 2 85 3 - 4.1-12.8 HB3 ASP 120 - QB ALA 417 far 1 36 3 - 4.4-12.1 HA ARG 44 - QB ALA 363 far 0 96 0 - 6.3-19.1 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 6.7-15.6 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 6.8-13.4 HG2 GLN 64 - QB ALA 117 far 0 48 0 - 8.6-14.9 HB3 TRP 72 - QB ALA 363 far 0 87 0 - 8.7-19.2 QB PRO 40 - QB ALA 363 far 0 98 0 - 9.9-20.2 Violated in 3 structures by 0.01 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 2.7-2.9 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.2-2.4 2.5=100 QB PRO 40 - QB GLN 71 far 4 83 5 - 2.9-6.9 QB PRO 40 - QB GLN 371 far 2 83 3 - 3.7-16.4 HG2 GLN 71 - QB GLU 67 far 1 53 3 - 3.3-5.6 HA ARG 44 - QB GLU 367 lone 0 64 33 0 1.7-19.3 HA ARG 44 - QB GLN 71 far 0 87 0 - 4.2-7.8 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 4.6-6.3 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.9-7.0 QB PRO 40 - QB GLU 367 far 0 61 0 - 4.9-19.3 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 5.3-11.7 HA ARG 44 - QB GLN 371 far 0 87 0 - 5.9-18.4 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 6.2-15.5 HA ARG 44 - HB3 GLN 364 far 0 98 0 - 7.3-20.1 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 7.8-9.9 HG2 GLN 71 - QB GLU 367 far 0 53 0 - 7.9-16.0 HA ARG 44 - QB GLU 67 far 0 64 0 - 8.0-10.1 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.2-12.7 HG2 GLN 64 - HB2 GLU 360 far 0 56 0 - 9.2-14.6 HG2 GLN 71 - QB GLN 371 far 0 74 0 - 9.4-13.6 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 9 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 3.5-7.6 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.1-6.1 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 6.1-8.7 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 7.6-10.5 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.1-11.1 QB GLU 85 - HB2 GLN 364 far 0 78 0 - 8.1-17.6 QG GLU 90 - HB2 GLN 364 far 0 100 0 - 8.6-19.5 QB GLU 67 - HB2 GLN 364 far 0 76 0 - 9.1-15.4 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 11 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 5.9-16.8 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 7.0-16.7 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 7.4-11.5 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 7.7-18.2 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 7.8-15.3 QB GLU 90 - HB2 GLN 364 far 0 99 0 - 7.9-17.7 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.6-11.3 HG3 GLN 64 - HB2 GLN 364 far 0 100 0 - 9.1-17.0 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 9.1-12.5 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.2-10.9 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 6 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 44 - HG3 GLN 364 far 0 100 0 - 8.1-20.0 HG2 GLN 64 - HG3 GLN 364 far 0 100 0 - 8.4-16.4 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 8.6-12.0 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 9.3-13.8 HB3 ASP 120 - HG3 GLN 64 far 0 97 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.91: QB ALA 63 + HG2 GLN 64 OK 91 92 100 99 2.4-4.3 2321=76, 911/907=69, 900/895=49, 917/912=42...(9) QB ALA 63 - HG2 GLN 364 far 2 92 3 - 4.1-12.8 QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.0-7.3 QG ARG 66 - HG2 GLN 364 far 0 65 0 - 8.3-15.1 HB2 LEU 96 - HG2 GLN 364 far 0 83 0 - 9.7-20.0 Violated in 4 structures by 0.02 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 - 8.1-11.2 QD2 LEU 87 + HG2 GLN 364 far 0 89 0 - 8.6-13.3 Violated in 20 structures by 5.00 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 - 7.1-9.4 QD2 LEU 87 + HB2 GLN 364 far 0 89 0 - 7.8-11.6 Violated in 20 structures by 3.88 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 1.6-4.6 2349/1.8=88, 2330/3.0=61, 185/912=52, 207/2340=46...(8) HB2 SER 111 - HG2 GLN 364 far 0 97 0 - 6.2-19.1 HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.3-8.7 HA ALA 61 - HG2 GLN 364 far 0 87 0 - 7.6-13.7 Violated in 1 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.71 A increased from 4.19 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 61 + HB2 GLN 64 OK 89 95 95 100 2.9-4.9 2349/3.0=76, 2329/3.0=68, 71/264=59, 207/931=58...(7) HB THR 56 - HB2 GLN 64 far 0 95 0 - 7.8-10.5 HB2 SER 111 - HB2 GLN 364 far 0 99 0 - 8.3-19.9 HA ALA 61 - HB2 GLN 364 far 0 95 0 - 10.0-14.8 Violated in 4 structures by 0.09 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 29 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.3 3.0=100 HA GLN 64 + QB GLU 67 OK 34 68 75 66 2.2-3.8 1340=25, 2454/2.5=22, 214/3.3=21, 2453/2.5=21 HA TYR 52 - HB2 GLU 360 far 1 40 3 - 3.5-13.7 HA TYR 52 - HB2 GLU 60 far 1 40 3 - 3.7-6.2 HA ALA 63 - QB GLU 67 far 0 49 0 - 4.4-5.9 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 5.7-7.2 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.0-6.6 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.1-7.5 HA PHE 50 - HB3 GLN 364 far 0 83 0 - 6.4-20.0 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 6.4-16.9 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 6.5-18.0 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 6.9-10.9 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.3-8.8 HD2 PRO 112 - HB3 GLN 364 far 0 96 0 - 7.3-19.5 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 7.5-10.1 HA ARG 74 - QB GLN 371 far 0 84 0 - 7.8-14.2 HA PHE 50 - QB GLU 367 far 0 49 0 - 7.8-20.9 HA GLN 64 - QB GLN 71 far 0 91 0 - 7.9-10.1 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 8.0-9.2 HA ALA 63 - HB3 GLN 364 far 0 83 0 - 8.1-17.2 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 8.1-14.8 HA ALA 63 - QB GLU 367 far 0 49 0 - 8.3-13.6 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.5-10.1 HA PHE 50 - QB GLU 67 far 0 49 0 - 8.7-10.8 HD2 PRO 112 - HB2 GLU 360 far 0 50 0 - 8.8-17.5 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 9.3-14.8 HA ARG 74 - QB GLU 367 far 0 62 0 - 9.6-15.1 HA ALA 63 - QB GLN 71 far 0 70 0 - 9.7-12.7 HA ALA 63 - QB GLN 371 far 0 70 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 1 out of 15 assignments used, quality = 0.25: HB THR 56 + HB2 GLU 60 OK 25 49 53 99 3.8-5.1 2105/3.0=46, ~2233=46, 2102/1.8=39, ~1765=33...(14) HA ALA 61 - HB2 GLU 60 far 5 49 10 - 4.0-5.3 HA ALA 61 - HB3 GLN 64 far 2 95 3 - 4.2-6.0 HA ALA 61 - HB2 GLU 360 far 0 49 0 - 6.3-12.1 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.4-9.1 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.5-8.8 HB2 SER 111 - HB3 GLN 364 far 0 99 0 - 7.6-20.7 HB2 SER 111 - QB GLU 367 far 0 66 0 - 7.9-18.4 HB2 SER 111 - HB2 GLU 360 far 0 55 0 - 8.1-19.1 HA ARG 123 - HB2 GLU 60 far 0 36 0 - 8.5-15.9 HB2 SER 111 - QB GLU 67 far 0 66 0 - 8.7-17.1 HB THR 56 - HB3 GLN 64 far 0 95 0 - 8.8-10.4 HA ALA 61 - QB GLU 367 far 0 60 0 - 9.5-14.5 HA ALA 61 - HB3 GLN 364 far 0 95 0 - 9.7-16.0 HB THR 56 - HB2 GLU 360 far 0 49 0 - 9.9-15.9 Violated in 20 structures by 0.34 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 0 89 0 - 3.7-16.4 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 6.5-15.4 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 6.8-16.7 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 7.1-10.7 QB GLU 90 - HG2 GLN 364 far 0 97 0 - 8.2-19.3 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 8.4-16.4 HB3 CYS 69 - HG2 GLN 364 far 0 68 0 - 8.7-16.9 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 3.08 A increased from 2.74 A): 1 out of 6 assignments used, quality = 1.00: HB2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 5.5-8.7 HG3 GLU 114 - HG3 GLN 364 far 0 95 0 - 6.2-20.7 HB2 LEU 89 - HG3 GLN 364 far 0 89 0 - 8.8-17.2 HB2 GLN 64 - HG3 GLN 364 far 0 100 0 - 9.1-17.0 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 3.07 A increased from 2.73 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 3.7-9.3 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.6-6.7 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.2-6.4 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 6.4-9.5 QB GLU 85 - HG3 GLN 364 far 0 78 0 - 7.2-17.5 HB2 GLU 60 - HG3 GLN 364 far 0 85 0 - 8.9-16.2 HB2 LEU 68 - HG3 GLN 364 far 0 87 0 - 9.1-19.3 QB GLU 67 - HG3 GLN 364 far 0 76 0 - 9.3-15.8 QG GLU 90 - HG3 GLN 364 far 0 100 0 - 9.4-20.3 QB GLN 71 - HG3 GLN 64 far 0 100 0 - 9.5-13.0 QG GLU 53 - HG3 GLN 364 far 0 99 0 - 9.8-19.0 HB3 GLN 64 - HG3 GLN 364 far 0 100 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.5-3.7 3.5=100 H PHE 50 - HG2 GLN 364 far 13 85 15 - 3.5-20.3 H PHE 50 - HG2 GLN 64 far 0 85 0 - 6.3-9.4 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 8.6-12.1 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 8.8-15.1 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.8 3.5=100 H PHE 47 - HG2 GLN 364 far 0 99 0 - 7.8-21.3 H PHE 47 - HG2 GLN 64 far 0 99 0 - 8.6-12.5 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 9.2-16.7 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 7 89 8 - 4.7-16.0 QE PHE 47 + HG2 GLN 64 far 0 89 0 - 6.4-8.8 Violated in 20 structures by 3.29 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.2-2.5 907=100, 908/1.8=70, 909/3.0=55, 910/3.0=51...(19) H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.5-5.6 H LEU 93 - HG2 GLN 64 far 0 100 0 - 8.1-12.6 H LEU 93 - HG2 GLN 364 far 0 100 0 - 8.5-18.9 H LEU 62 - HG2 GLN 364 far 0 95 0 - 8.6-12.4 H GLN 64 - HG2 GLN 364 far 0 100 0 - 8.6-14.1 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 2.1-4.3 939=90, 2352/1.8=84, 931/3.0=81, 201/2339=77...(14) H LEU 65 - HG2 GLN 364 far 0 100 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 4.02 A increased from 3.57 A): 1 out of 16 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 16 46 35 - 1.5-15.0 HZ2 TRP 72 - QB GLU 367 far 5 53 10 - 3.8-19.1 QE PHE 47 - HB3 GLN 364 far 4 78 5 - 3.9-15.4 HZ2 TRP 72 - QB GLN 371 far 4 74 5 - 4.2-18.2 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.0-7.3 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.3-10.1 QE PHE 47 - QB GLN 371 far 0 65 0 - 6.6-14.9 H TRP 72 - QB GLU 367 far 0 68 0 - 6.6-16.8 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 7.0-8.4 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.2-9.0 H TRP 72 - QB GLU 67 far 0 68 0 - 7.3-8.4 H TRP 72 - QB GLN 371 far 0 91 0 - 8.1-14.0 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 8.4-12.5 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 8.7-16.2 HZ2 TRP 72 - HB3 GLN 364 far 0 87 0 - 9.2-21.1 Violated in 0 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 + HB2 GLN 364 far 8 78 10 - 4.1-14.0 QE PHE 47 + HB2 GLN 64 far 0 78 0 - 5.5-7.0 HZ2 TRP 72 + HB2 GLN 364 far 0 87 0 - 9.0-19.7 HZ2 TRP 72 + HB2 GLN 64 far 0 87 0 - 9.0-14.6 Violated in 20 structures by 1.95 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 2.4-3.4 909=100, 910/1.8=73, 2339/3.0=59, 908/3.0=58...(19) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.5-7.0 H GLN 64 - HB2 GLN 364 far 0 100 0 - 8.2-14.8 H LEU 93 - HB2 GLN 64 far 0 100 0 - 8.8-12.6 H LEU 62 - HB2 GLN 364 far 0 95 0 - 9.3-13.0 H LEU 93 - HB2 GLN 364 far 0 100 0 - 9.6-17.7 H LEU 45 - HB2 GLN 364 far 0 78 0 - 9.7-22.1 H LEU 45 - HB2 GLN 64 far 0 78 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 1.7-4.0 931=97, 201/909=66, 2352/3.0=58, 939/3.0=55...(15) HE ARG 44 - HB2 GLN 364 far 0 100 0 - 9.4-22.9 H LEU 65 - HB2 GLN 364 far 0 100 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 11 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-2.9 3.0=100 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.3-6.8 H LEU 62 - HA TYR 52 far 0 62 0 - 6.1-8.5 H LEU 62 - HA TYR 352 far 0 62 0 - 6.8-14.5 H LEU 62 - HA GLN 64 far 0 95 0 - 6.9-7.7 H GLN 64 - HA TYR 52 far 0 70 0 - 7.4-9.5 H LEU 45 - HA GLN 364 far 0 78 0 - 7.8-23.9 H LEU 93 - HA TYR 52 far 0 71 0 - 8.1-11.0 H GLN 64 - HA TYR 352 far 0 70 0 - 8.3-16.9 HE1 HIS 51 - HA TYR 352 far 0 43 0 - 8.6-19.1 H LEU 93 - HA GLN 364 far 0 100 0 - 9.7-19.4 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.2-3.5 3.6=100 HE ARG 44 - HA GLN 364 far 0 99 0 - 7.6-24.3 H LEU 65 - HA TYR 52 far 0 70 0 - 7.7-9.8 H LEU 65 - HA GLN 364 far 0 100 0 - 8.9-14.1 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 16 assignments used, quality = 0.99: H GLN 64 + HB3 GLN 64 OK 99 100 100 99 3.2-3.7 3.8=99 H LEU 45 - QB GLU 367 far 8 46 18 - 3.4-22.5 H GLN 64 - QB GLU 67 far 0 67 0 - 4.5-6.0 H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.8-5.9 H LEU 45 - QB GLN 71 far 0 65 0 - 5.5-9.6 H LEU 45 - QB GLN 371 far 0 65 0 - 5.5-21.1 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.6-7.5 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 6.0-18.3 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.1-8.2 H LEU 93 - HB2 GLU 360 far 0 56 0 - 7.5-17.3 H LEU 62 - QB GLU 67 far 0 60 0 - 8.0-9.6 H LEU 62 - HB2 GLU 360 far 0 49 0 - 8.3-10.9 H LEU 93 - HB2 GLU 60 far 0 56 0 - 8.3-12.8 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 8.7-11.0 H LEU 45 - HB3 GLN 364 far 0 78 0 - 8.7-23.6 H GLN 64 - HB3 GLN 364 far 0 100 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.50 A increased from 3.60 A): 2 out of 11 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 3.2-4.4 4.3=100 H LEU 65 + QB GLU 67 OK 42 67 68 93 4.1-5.6 2478/2.5=32, 932=28, 3.6/1340=21, 930/7.7=20...(15) HE ARG 44 - QB GLU 367 poor 17 68 40 64 3.1-22.4 ~1820=33, 653/2.5=32, 2478/2.5=18, ~1833=2 HE ARG 44 - QB GLN 371 poor 15 91 43 38 1.8-21.2 654/6.6=25, 2598/7.3=16, ~273=2 HE ARG 44 - QB GLN 71 far 2 91 3 - 3.7-11.1 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.9-9.0 HE ARG 44 - HB3 GLN 364 far 0 100 0 - 8.7-24.3 H LEU 65 - QB GLU 367 far 0 67 0 - 8.9-13.9 H LEU 65 - QB GLN 71 far 0 90 0 - 9.2-10.9 H LEU 65 - HB2 GLU 360 far 0 56 0 - 9.8-13.9 HE ARG 44 - QB GLU 67 far 0 68 0 - 9.9-14.6 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 4 assignments used, quality = 0.87: HA ALA 61 + HG3 GLN 64 OK 87 95 98 95 1.7-4.1 2329/1.8=63, 2330/3.0=50, 207/2352=39, 185/3.5=38 HB2 SER 111 - HG3 GLN 364 far 0 99 0 - 5.9-19.1 HB THR 56 - HG3 GLN 64 far 0 95 0 - 7.0-8.6 HA ALA 61 - HG3 GLN 364 far 0 95 0 - 7.4-14.8 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 1.4-3.1 908=100, 907/1.8=77, 909/3.0=59, 910/3.0=55...(18) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.6-6.6 H GLN 64 - HG3 GLN 364 far 0 100 0 - 8.2-14.9 H LEU 93 - HG3 GLN 364 far 0 99 0 - 8.5-18.0 H LEU 93 - HG3 GLN 64 far 0 99 0 - 9.1-12.1 H LEU 62 - HG3 GLN 364 far 0 99 0 - 9.1-12.4 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 = 0.97: H LEU 65 + HG3 GLN 64 OK 97 100 98 100 2.7-4.6 931/3.0=73, 939/1.8=72, 201/908=68, 5.3=53...(13) H LEU 65 - HG3 GLN 364 far 0 100 0 - 9.2-14.7 Violated in 3 structures by 0.03 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.4-3.7 3.5=100 H PHE 50 - HG3 GLN 364 poor 17 85 20 - 3.6-18.8 H PHE 50 - HG3 GLN 64 far 0 85 0 - 4.7-9.2 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 8.7-12.3 HE22 GLN 64 - HG3 GLN 364 far 0 100 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + HG3 GLN 364 far 3 63 5 - 4.6-15.0 QE PHE 47 + HG3 GLN 64 far 0 63 0 - 6.8-8.7 HZ2 TRP 72 + HG3 GLN 364 far 0 73 0 - 9.1-21.1 Violated in 20 structures by 3.63 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 14 assignments used, quality = 0.99: HA ARG 66 + HB3 LEU 65 OK 95 99 98 99 3.6-4.5 3.0/943=71, 2430/2364=43, 3.6/954=39, 6.1=37...(16) HA LEU 62 + HB3 LEU 65 OK 86 97 90 99 2.6-5.5 2368/3.1=54, 2369/3.1=47, 779/2367=34, 203/933=32...(15) HA LEU 62 - HB3 LEU 365 far 0 97 0 - 5.4-11.4 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.0-8.4 HA ARG 66 - HB3 LEU 365 far 0 99 0 - 6.0-12.3 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 6.2-12.2 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 6.5-8.9 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 7.4-15.9 HA3 GLY 94 - HB3 LEU 365 far 0 100 0 - 7.7-18.4 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 8.6-11.8 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 9.1-12.5 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 9.3-12.3 HA LEU 45 - HB3 LEU 365 far 0 60 0 - 9.3-19.8 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.8-13.5 Violated in 1 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 5.34 A increased from 4.27 A): 2 out of 14 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 97 100 98 100 1.6-5.9 2368/3.1=70, 2369/3.1=62, 4.9/8142=56, 779/2366=55...(17) HA ARG 66 + HB2 LEU 65 OK 89 89 100 100 3.9-5.5 ~943=69, 6.1=68, 6.4/930=49, 2355/1.8=49...(14) HA GLU 113 - HB2 LEU 65 far 2 92 3 - 5.7-12.9 HA LEU 62 - HB2 LEU 365 far 0 100 0 - 6.0-12.2 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 6.2-18.1 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 6.6-10.9 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 6.9-10.1 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.1-9.3 HA ARG 66 - HB2 LEU 365 far 0 89 0 - 7.3-12.8 HA3 GLY 94 - HB2 LEU 365 far 0 100 0 - 7.6-18.6 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 7.6-16.5 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 8.2-12.1 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 8.3-12.3 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.6 3.1=100 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 4.9-7.8 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 5.2-12.1 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.2-6.5 HB3 LEU 65 - QD1 LEU 365 far 0 100 0 - 5.3-8.0 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 7.0-11.8 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 7.2-10.5 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 13 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.0-2.9 3.1=100 HB2 LEU 65 - QD1 LEU 365 far 0 100 0 - 5.0-8.4 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 5.7-12.7 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 5.8-13.5 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.8-8.2 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 7.0-10.2 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 7.4-13.4 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 8.3-9.8 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 9.1-14.6 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.1-12.5 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 9.3-11.9 HB2 ARG 74 - QD1 LEU 65 far 0 73 0 - 9.5-14.4 HG LEU 118 - QD1 LEU 365 far 0 97 0 - 9.8-14.0 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 = 0.98: HB2 PHE 50 + QD2 LEU 65 OK 97 100 98 100 2.6-4.4 2014=84, 2.5/281=83, 1.8/2370=83, ~283=48...(13) HB2 PHE 47 + QD2 LEU 65 OK 41 89 48 98 3.0-5.5 2.4/2404=63, 4.4/2405=45, ~304=44, 3.0/2379=38...(8) HB2 PHE 50 - QD2 LEU 365 far 0 100 0 - 5.3-10.2 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 6.5-10.1 HD2 ARG 70 - QD2 LEU 365 far 0 63 0 - 7.4-17.1 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.0-11.4 HB2 PHE 47 - QD2 LEU 365 far 0 89 0 - 8.0-10.9 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 8.9-11.4 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 9.6-12.6 Violated in 1 structures by 0.01 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 = 0.92: HB3 PHE 92 + QD2 LEU 65 OK 76 76 100 100 2.5-5.3 2.4/2402=89, 3.0/3229=73, ~2395=66, ~8286=64...(20) HB2 PHE 92 + QD2 LEU 65 OK 55 63 88 100 3.7-6.6 2.4/2402=89, 3.0/3229=73, 429/1171=70, ~2395=66...(19) HD2 ARG 66 + QD2 LEU 365 OK 23 92 43 60 1.5-14.1 2.5/8295=16, ~8283=14, ~2413=11, ~8285=9...(11) HD2 ARG 66 - QD2 LEU 65 far 11 92 13 - 4.4-7.9 HB2 CYS 49 - QD2 LEU 65 far 2 99 3 - 5.6-9.4 HB3 PHE 92 - QD2 LEU 365 far 0 76 0 - 5.8-8.5 HB2 PHE 92 - QD2 LEU 365 far 0 63 0 - 6.9-9.3 HB2 CYS 49 - QD2 LEU 365 far 0 99 0 - 8.8-15.2 Violated in 0 structures by 0.00 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-3.4 2374/2.1=68, 2261=65, 779/2368=40, 1595/1598=36...(33) QD2 LEU 62 + QD1 LEU 365 OK 40 99 48 86 1.4-6.2 2261=24, 8215/149=21, 2.1/2280=13, 779/2368=11...(30) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.4-9.3 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 8.0-10.0 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 8.0-10.6 HB3 ARG 44 - QD1 LEU 365 far 0 100 0 - 9.0-13.2 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 5 90 5 - 3.0-6.6 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 4.5-6.1 HG LEU 65 - QD1 LEU 365 far 0 99 0 - 4.6-8.2 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 6.5-7.5 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.7-9.2 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 7.4-11.2 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 8.8-11.3 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 87 - HG LEU 65 far 0 92 0 - 4.4-8.8 QD1 LEU 65 - HG LEU 365 far 0 100 0 - 4.6-8.2 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 6.0-8.8 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 6.4-9.5 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.4-10.5 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 8.2-12.0 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 8.6-13.2 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.6-12.6 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 = 0.94: QG1 VAL 88 + HB3 LEU 65 OK 94 96 100 99 1.4-4.2 2365/1.8=74, 945/943=49, 8207/2367=30, 2762/315=25...(16) QG1 VAL 88 - HB3 LEU 365 far 0 96 0 - 5.6-9.4 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.0-8.2 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 6.5-11.5 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.6-11.2 QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 8.3-15.2 Violated in 2 structures by 0.05 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.79: QG1 VAL 88 + HB2 LEU 65 OK 79 87 93 98 1.4-4.7 2364/1.8=75, 945/4.2=45, 8207/2366=30, 3146=27...(14) QG1 VAL 88 - HB2 LEU 365 far 0 87 0 - 6.7-10.1 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.3-10.9 QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 8.5-15.2 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 9.9-13.8 Violated in 3 structures by 0.10 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.50 A increased from 5.01 A): 1 out of 7 assignments used, quality = 0.92: QD2 LEU 62 + HB2 LEU 65 OK 92 100 93 100 2.3-6.2 2374/3.1=92, 8207/2365=91, 2315/930=74, 2367/1.8=72...(16) QD2 LEU 62 - HB2 LEU 365 poor 16 100 28 59 3.8-9.2 8281/3.1=27, ~2280=16, 2367/1.8=12, 2375/3.0=11...(6) QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 7.6-10.2 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 7.8-11.9 QD1 LEU 73 - HB2 LEU 365 far 0 100 0 - 8.4-11.8 HB3 ARG 44 - HB2 LEU 365 far 0 96 0 - 9.4-17.9 Violated in 8 structures by 0.14 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.36 A increased from 5.04 A): 1 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HB3 LEU 65 OK 96 98 98 100 2.4-5.4 8207/2364=87, 2374/3.1=84, 2315/2382=69, 2375/3.0=68...(16) QD2 LEU 62 - HB3 LEU 365 poor 16 98 25 67 3.5-8.8 8281/3.1=26, 2310/315=18, ~2280=16, 2366/1.8=12...(8) HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 7.1-11.1 QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 7.3-9.6 QD1 LEU 73 - HB3 LEU 365 far 0 100 0 - 8.1-10.4 HB3 ARG 44 - HB3 LEU 365 far 0 87 0 - 8.1-16.7 Violated in 5 structures by 0.12 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 2 out of 18 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 65 OK 98 99 100 99 1.1-3.3 2369/2.1=44, 779/2261=39, 4.9/1598=35, 3.0/887=32...(25) HA LEU 62 + QD1 LEU 365 OK 26 99 43 61 2.4-8.6 779/2361=16, 3.0/887=12, 428/1170=10, 4.3/2280=10...(14) HA ARG 66 - QD1 LEU 65 far 7 97 8 - 2.9-5.6 HA3 GLY 94 - QD1 LEU 365 far 2 100 3 - 4.0-13.3 HA ARG 66 - QD1 LEU 365 far 2 97 3 - 3.8-10.2 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 4.8-11.8 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 5.5-7.6 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 5.6-8.5 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.5-8.0 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 6.5-8.8 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 6.5-10.8 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 7.6-10.4 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 8.0-13.7 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.4-10.8 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 8.5-11.1 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 9.2-11.4 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 9.6-13.5 HA LEU 45 - QD1 LEU 365 far 0 68 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.63 A increased from 4.11 A): 1 out of 15 assignments used, quality = 0.94: HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 1.5-4.9 2368/2.1=70, 147/2374=67, 1603/1597=43, 2380/2.1=35...(22) HA LEU 62 - QD2 LEU 365 poor 17 95 33 56 2.9-10.0 2368/2.1=18, ~887=12, 3.0/2371=11, 3222/3214=8...(12) HA ARG 66 - QD2 LEU 65 far 15 99 15 - 2.8-5.9 HA GLU 113 - QD2 LEU 365 far 2 100 3 - 5.1-13.3 HA ARG 66 - QD2 LEU 365 far 2 99 3 - 4.8-11.6 HA3 GLY 94 - QD2 LEU 365 far 2 99 3 - 4.9-13.0 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 5.8-9.3 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 6.6-13.1 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 7.0-10.6 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 7.2-8.9 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 8.7-10.7 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 8.8-13.6 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.9-10.6 HA LYS 80 - QD2 LEU 365 far 0 100 0 - 9.7-16.8 HA LYS 80 - QD2 LEU 65 far 0 100 0 - 10.0-14.1 Violated in 2 structures by 0.02 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.97: HB3 PHE 50 + QD2 LEU 65 OK 97 100 98 100 1.9-4.2 2.5/281=76, 2011=70, 1.8/2014=61, ~284=41...(13) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 5.0-7.6 HB3 PHE 50 - QD2 LEU 365 far 0 100 0 - 5.1-10.3 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 7.5-10.1 HB2 CYS 69 - QD2 LEU 365 far 0 96 0 - 8.0-10.9 HD3 ARG 44 - QD2 LEU 365 far 0 100 0 - 8.5-14.6 Violated in 1 structures by 0.02 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 9 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.2-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 365 poor 12 95 30 41 1.5-11.5 ~2361=7, ~8281=7, ~2261=7, ~2280=7...(10) HB3 LEU 62 - QD2 LEU 65 far 7 95 8 - 3.3-7.0 HB3 LEU 65 - QD2 LEU 365 far 0 78 0 - 5.2-9.1 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.5-8.8 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 8.0-11.3 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 8.2-12.4 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 1 out of 9 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.4-7.6 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 4.4-6.1 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.4-7.2 HG LEU 65 - QD2 LEU 365 far 0 96 0 - 4.8-8.5 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 7.2-9.5 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 8.0-11.2 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 65 - QD2 LEU 365 far 0 100 0 - 4.0-6.3 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.7-7.5 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.4-7.6 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 5.9-9.0 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.5-9.4 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 6.8-11.8 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 7.1-10.1 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.5-9.8 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 8.4-14.6 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 7 assignments used, quality = 0.47: QD2 LEU 62 + QD2 LEU 65 OK 47 100 48 99 3.2-4.7 2261/2.1=55, 2375/2.1=38, 2315/2408=35, 147/2369=32...(23) QD2 LEU 62 - QD2 LEU 365 far 17 100 18 - 2.3-7.8 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 6.7-10.5 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 7.3-9.7 QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 8.2-11.0 HB3 ARG 44 - QD2 LEU 365 far 0 99 0 - 9.0-13.6 Violated in 18 structures by 0.91 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.78 A increased from 4.50 A): 1 out of 7 assignments used, quality = 0.83: QD2 LEU 62 + HG LEU 65 OK 83 98 85 100 3.0-4.8 2374/2.1=86, 2261/2.1=69, 2315/2393=54, 2367/3.0=48...(13) QD2 LEU 62 - HG LEU 365 poor 13 98 23 58 3.2-7.9 8281/2.1=27, ~2280=15, 2310/317=10, 2367/3.0=8...(7) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 7.9-11.5 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 8.1-13.2 QD1 LEU 73 - HG LEU 365 far 0 100 0 - 9.4-11.8 HB3 ARG 44 - HG LEU 365 far 0 87 0 - 9.5-17.2 Violated in 7 structures by 0.34 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 2.2-2.8 3.0=100 HB3 LEU 65 - HG LEU 365 far 0 100 0 - 6.1-10.6 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 6.5-11.4 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.1-9.6 HB3 LEU 93 - HG LEU 365 far 0 71 0 - 7.6-16.5 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 8.6-13.4 HB3 LEU 86 - HG LEU 365 far 0 99 0 - 9.4-15.8 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 8 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 93 - HG LEU 65 far 0 81 0 - 6.5-11.7 HB2 LEU 65 - HG LEU 365 far 0 100 0 - 6.7-11.5 QB ARG 70 - HG LEU 65 far 0 65 0 - 7.2-10.0 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 8.1-16.3 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.5-10.1 QB ARG 70 - HG LEU 365 far 0 65 0 - 8.5-14.2 HB3 GLN 101 - HG LEU 65 far 0 100 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 68 + HA LEU 65 OK 95 97 100 98 1.9-3.8 2485=95, 2511/2386=27, 2513/6.3=16, 2499/6.8=10...(10) QD1 LEU 68 - HA LEU 365 far 0 97 0 - 9.2-13.7 Violated in 1 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 5.50 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.97: HA PHE 47 + QD2 LEU 65 OK 97 100 100 97 3.2-5.7 3.7/2404=79, 5.6/2405=59, 7.2/291=35, 3.0/2359=27 HA PHE 47 - QD2 LEU 365 far 0 100 0 - 8.1-11.9 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 8.6-10.4 Violated in 4 structures by 0.03 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 10 assignments used, quality = 0.97: HA LEU 62 + HG LEU 65 OK 92 95 98 100 1.8-4.9 2368/2.1=77, 2369/2.1=75, 3.9/2375=57, 203/935=41...(15) HA ARG 66 + HG LEU 65 OK 57 99 58 99 3.4-6.5 ~946=59, ~943=51, ~947=50, 2355/3.0=44...(12) HA LEU 62 - HG LEU 365 poor 12 95 23 57 4.5-10.0 2368/2.1=20, ~887=15, 2369/2.1=14, 3.9/2375=9...(7) HA ARG 66 - HG LEU 365 far 2 99 3 - 5.3-12.0 HA3 GLY 94 - HG LEU 365 far 0 99 0 - 6.3-16.6 HA GLU 113 - HG LEU 65 far 0 100 0 - 6.9-11.2 HA GLU 113 - HG LEU 365 far 0 100 0 - 7.2-14.3 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 7.3-11.9 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 7.5-10.4 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 9.3-14.0 Violated in 2 structures by 0.02 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 1.4-3.1 315=97, 2.2/302=79, 2405/3.1=77, 2397/3.1=76...(21) H GLU 67 + HB3 LEU 65 OK 84 93 90 100 4.3-5.5 210/943=67, 954=61, 952/6.2=38, 957/3.1=35...(15) QE PHE 47 - HB3 LEU 365 poor 20 100 20 - 4.0-10.5 HH2 TRP 72 - HB3 LEU 65 far 2 73 3 - 5.2-9.0 HH2 TRP 72 - HB3 LEU 365 far 2 73 3 - 5.4-13.5 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 5.9-11.1 H GLU 67 - HB3 LEU 365 far 0 93 0 - 6.7-14.3 HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 6.7-15.3 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.7-3.6 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 - 6.7-12.1 HE ARG 44 - HB3 LEU 365 far 0 98 0 - 9.0-18.9 HE ARG 44 - HB3 LEU 65 far 0 98 0 - 9.7-14.5 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 1.6-3.6 315/1.8=93, 319/3.1=77, 2397/3.1=72, 317/3.0=70...(19) H GLU 67 + HB2 LEU 65 OK 74 99 75 100 4.2-6.1 210/4.2=72, 954/1.8=69, 952/6.2=45, 957/3.1=41...(15) QE PHE 47 - HB2 LEU 365 far 17 96 18 - 3.7-11.5 HH2 TRP 72 - HB2 LEU 365 far 0 89 0 - 6.2-14.8 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 6.3-9.8 HZ2 TRP 72 - HB2 LEU 365 far 0 90 0 - 7.4-16.6 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.4-11.9 H GLU 67 - HB2 LEU 365 far 0 99 0 - 8.3-15.2 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 2.0-3.0 4.0=95, 933/1.8=75, 2400/3.1=56, 2408/3.1=54...(19) H LEU 65 - HB2 LEU 365 far 0 95 0 - 8.1-13.3 HE ARG 44 - HB2 LEU 365 far 0 98 0 - 9.6-20.2 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 92 + HA LEU 65 far 0 81 0 - 6.3-9.1 QD PHE 92 + HA LEU 365 far 0 81 0 - 8.3-11.7 HE22 GLN 59 + HA LEU 365 far 0 71 0 - 8.5-18.7 H LEU 96 + HA LEU 65 far 0 100 0 - 9.4-12.6 Violated in 20 structures by 2.05 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.5-3.1 102=74, 302/3.0=62, 2404/793=61, 304/4.0=58...(12) QD PHE 47 - HA LEU 365 far 0 98 0 - 6.1-12.8 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 1.8-3.7 2.2/2386=75, 315/3.0=75, 2405/793=69, 2397/4.0=60...(11) H GLU 67 + HA LEU 65 OK 78 83 95 99 3.1-5.2 210/3.6=60, 954/3.0=40, 952/5.4=39, 6.9=30...(17) QE PHE 47 - HA LEU 365 far 17 100 18 - 4.0-11.4 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 5.5-10.7 H GLU 67 - HA LEU 365 far 0 83 0 - 7.0-15.2 HZ2 TRP 72 - HA LEU 365 far 0 100 0 - 7.2-16.1 H TRP 72 - HA LEU 65 far 0 78 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.6-2.8 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 66 - HA LEU 365 far 0 73 0 - 6.8-13.7 HE ARG 44 - HA LEU 365 far 0 85 0 - 7.2-19.5 H LEU 65 - HA LEU 365 far 0 76 0 - 7.4-13.4 HE ARG 44 - HA LEU 65 far 0 85 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.50 A increased from 5.34 A): 2 out of 7 assignments used, quality = 0.92: H GLN 64 + HB2 LEU 65 OK 82 99 83 100 3.8-6.3 201/930=93, 208/4.2=63, 2390/1.8=57, 909/6.6=49...(16) H LEU 62 + HB2 LEU 65 OK 59 90 65 100 3.9-7.7 3.6/8142=74, 887/3.1=54, 4.4/2366=48, 886/2365=46...(16) H LEU 93 - HB2 LEU 65 far 7 100 8 - 5.8-8.8 H GLN 64 - HB2 LEU 365 far 2 99 3 - 6.0-15.2 H LEU 62 - HB2 LEU 365 far 2 90 3 - 6.0-13.7 H LEU 93 - HB2 LEU 365 far 0 100 0 - 7.5-14.4 H LEU 45 - HB2 LEU 65 far 0 71 0 - 9.0-13.1 Violated in 9 structures by 0.17 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 = 0.92: H GLN 64 + HB3 LEU 65 OK 87 99 88 100 4.7-6.4 201/933=91, 208/943=66, 909/6.6=49, 2389/1.8=48...(15) H LEU 62 + HB3 LEU 65 OK 38 90 43 100 5.3-7.4 887/3.1=54, 4.4/2367=50, 886/2364=48, ~2368=43...(14) H LEU 93 - HB3 LEU 65 far 2 100 3 - 5.9-9.1 H GLN 64 - HB3 LEU 365 far 2 99 3 - 4.7-14.0 H LEU 62 - HB3 LEU 365 far 2 90 3 - 6.0-12.6 H LEU 93 - HB3 LEU 365 far 0 100 0 - 8.5-14.2 H LEU 45 - HB3 LEU 65 far 0 71 0 - 9.4-12.3 Violated in 5 structures by 0.06 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.5-4.6 2405/2.1=97, 2397/2.1=96, 315/3.0=88, 317=78...(17) H GLU 67 + HG LEU 65 OK 23 83 28 99 4.6-6.8 210/5.0=55, 954/3.0=53, 957/2.1=42, 952/6.6=36...(12) QE PHE 47 - HG LEU 365 lone 4 100 25 16 4.3-10.3 2310/2375=4, 2432/8.0=4, 2437/7.1=3, 209/5.4=3 HZ2 TRP 72 - HG LEU 65 far 2 100 3 - 5.4-13.0 H GLU 67 - HG LEU 365 far 2 83 3 - 5.6-13.4 HZ2 TRP 72 - HG LEU 365 far 0 100 0 - 8.2-15.0 H TRP 72 - HG LEU 65 far 0 78 0 - 9.5-12.7 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 7 assignments used, quality = 0.91: H GLN 64 + HG LEU 65 OK 74 99 75 100 3.1-6.7 181/2393=85, 208/5.0=55, 2390/3.0=49, 2389/3.0=41...(16) H LEU 62 + HG LEU 65 OK 63 90 70 100 3.3-7.3 887/2.1=61, 4.4/2375=57, 3.6/8144=54, ~2368=53...(14) H GLN 64 - HG LEU 365 far 15 99 15 - 5.0-12.4 H LEU 93 - HG LEU 65 poor 13 100 23 59 4.5-9.2 767/2.1=33, 1173/2375=27, 2407/2.1=15 H LEU 62 - HG LEU 365 far 11 90 13 - 5.4-10.7 H LEU 93 - HG LEU 365 far 0 100 0 - 7.2-13.2 H LEU 45 - HG LEU 65 far 0 71 0 - 9.5-12.8 Violated in 4 structures by 0.05 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.8-4.0 2400/2.1=77, 935=77, 2408/2.1=74, 930/3.0=66...(16) H LEU 65 - HG LEU 365 far 0 89 0 - 5.8-10.8 HE ARG 44 - HG LEU 65 far 0 95 0 - 9.7-14.9 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 9 assignments used, quality = 0.95: HA PHE 92 + QD1 LEU 65 OK 95 100 95 100 1.4-3.9 3230=95, 3.0/1170=47, 3.7/2395=38, 3229/2.1=37...(24) HA GLN 91 - QD1 LEU 365 poor 19 85 45 50 1.0-10.7 2.5/3218=9, 3.9/3215=9, 3.9/3213=8, 3.0/1154=8...(12) HA GLN 91 - QD1 LEU 65 far 8 85 10 - 3.3-5.3 HA PHE 92 - QD1 LEU 365 far 0 100 0 - 4.3-8.3 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 4.7-6.4 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 6.3-9.5 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 8.7-14.1 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 8.9-10.8 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.5-10.8 Violated in 2 structures by 0.07 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.80 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.85: QD PHE 92 + QD1 LEU 65 OK 85 92 93 100 1.8-4.7 2402/2.1=62, 3.7/3230=53, 2.4/8286=52, 2.4/8285=51...(27) HE22 GLN 59 - QD1 LEU 365 far 4 85 5 - 4.3-13.8 QD PHE 92 - QD1 LEU 365 far 2 92 3 - 4.4-6.7 H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.4-8.2 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 5.8-10.2 H LEU 96 - QD1 LEU 365 far 0 100 0 - 6.6-11.9 Violated in 2 structures by 0.11 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 4.70 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 3.2-4.7 284=100, 281/2.1=98, 283/2.1=96, 278/1712=75...(18) QE PHE 92 + QD1 LEU 65 OK 59 76 78 100 3.7-6.4 2.2/2395=91, ~2402=58, 4.4/8286=51, 4.4/8285=49...(18) QD PHE 50 - QD1 LEU 365 far 7 100 8 - 4.7-8.0 QE PHE 92 - QD1 LEU 365 far 4 76 5 - 4.1-8.4 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 8.7-10.3 HD2 HIS 51 - QD1 LEU 365 far 0 97 0 - 9.4-14.0 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 = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 1.8-4.3 318=75, 2405/2.1=73, 2.2/304=72, 315/3.1=59...(21) QE PHE 47 - QD1 LEU 365 far 7 100 8 - 3.8-7.1 H GLU 67 - QD1 LEU 65 far 2 83 3 - 4.5-6.5 H GLU 67 - QD1 LEU 365 far 0 83 0 - 5.6-12.0 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 6.4-10.4 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 7.9-11.3 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.2-11.3 Violated in 4 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 4 assignments used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 3.3-5.5 304=98, 2.2/2397=96, 2404/2.1=93, 302/3.1=77...(18) QD PHE 47 - QD1 LEU 365 far 5 98 5 - 5.6-8.1 HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 8.1-12.6 HE21 GLN 105 - QD1 LEU 365 far 0 100 0 - 9.8-15.5 Violated in 5 structures by 0.06 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.57 A increased from 4.30 A): 4 out of 7 assignments used, quality = 1.00: H LEU 62 + QD1 LEU 65 OK 90 90 100 100 2.6-4.8 3.6/1598=69, 887=62, 3.0/2368=61, 4.4/2361=41...(27) H LEU 93 + QD1 LEU 65 OK 87 100 88 100 3.5-5.8 3.6/3230=75, 421/1170=68, 440/2395=57, 444/8286=49...(20) H GLN 64 + QD1 LEU 65 OK 62 99 63 100 3.2-5.8 181/2400=70, 208/946=44, 2390/3.1=33, 180/906=33...(23) H LEU 62 + QD1 LEU 365 OK 34 90 48 78 3.1-9.6 887=23, 4.4/2361=17, 3.0/2368=16, 884/2280=15...(15) H GLN 64 - QD1 LEU 365 poor 12 99 33 38 4.0-11.5 180/906=12, 7.4/8281=7, 7.1/887=6, 6.8/2368=6...(10) H LEU 93 - QD1 LEU 365 far 0 100 0 - 5.4-10.0 H LEU 45 - QD1 LEU 65 far 0 71 0 - 9.3-11.6 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 4 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 2.3-4.2 936=81, 2408/2.1=68, 2393/2.1=64, 930/3.1=58...(21) H LEU 65 - QD1 LEU 365 far 0 89 0 - 4.8-10.0 HE ARG 44 - QD1 LEU 65 far 0 95 0 - 9.2-13.0 HE ARG 44 - QD1 LEU 365 far 0 95 0 - 9.7-14.1 Violated in 1 structures by 0.02 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 1.6-3.8 1170=98, 3.0/3230=74, 1171/2.1=64, 4.5/2395=46...(25) H PHE 92 + QD1 LEU 365 OK 23 99 38 62 4.1-8.2 3.6/3219=13, 4.0/3218=12, 413/1154=11, 5.4/3215=10...(12) 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 = 0.41: QD PHE 92 + QD2 LEU 65 OK 41 92 45 100 3.4-5.7 2395/2.1=80, 3.7/3229=45, 4.5/1171=39, ~8286=39...(21) QD PHE 92 - QD2 LEU 365 far 5 92 5 - 4.5-8.1 H LEU 96 - QD2 LEU 65 far 0 100 0 - 5.0-8.3 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 5.6-13.8 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 7.4-11.3 H LEU 96 - QD2 LEU 365 far 0 100 0 - 7.6-11.6 Violated in 16 structures by 0.51 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 1.6-2.9 281=100, 283/2.1=77, 284/2.1=76, 2.5/2370=65...(18) QE PHE 92 - QD2 LEU 365 far 2 76 3 - 4.4-9.2 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 4.9-7.0 QD PHE 50 - QD2 LEU 365 far 0 100 0 - 5.5-8.5 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 7.2-9.0 HD2 HIS 51 - QD2 LEU 365 far 0 97 0 - 9.0-13.8 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 1.6-4.3 304/2.1=81, 2.2/2405=80, 303=70, 302/3.1=57...(18) QD PHE 47 - QD2 LEU 365 far 0 98 0 - 5.6-8.7 HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 8.2-13.6 Violated in 4 structures by 0.03 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.99 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 1.3-4.2 319=93, 2397/2.1=70, 2.2/2404=61, 315/3.1=58...(23) H GLU 67 - QD2 LEU 65 far 8 83 10 - 3.3-6.2 QE PHE 47 - QD2 LEU 365 far 7 100 8 - 4.2-8.5 H GLU 67 - QD2 LEU 365 far 0 83 0 - 4.8-13.1 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 5.7-9.5 H TRP 72 - QD2 LEU 65 far 0 78 0 - 7.8-10.4 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 8.1-13.4 Violated in 3 structures by 0.02 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A): 3 out of 9 assignments used, quality = 0.97: H ALA 63 + QD2 LEU 65 OK 83 95 88 100 2.1-4.9 202/937=74, 5.1/2374=67, 3.6/2369=65, 906/2.1=58...(11) H HIS 51 + QD2 LEU 65 OK 79 90 88 100 4.7-6.4 4.5/281=82, 4.6/2370=74, 4.6/2014=68, 3.6/2035=64...(7) H ALA 63 + QD2 LEU 365 OK 23 95 48 51 2.6-11.9 906/2.1=21, 3.6/2369=12, 901/2371=10, 176/2407=7...(9) H GLU 90 - QD2 LEU 65 far 5 99 5 - 4.9-8.2 H GLU 90 - QD2 LEU 365 far 0 99 0 - 6.9-11.3 H HIS 51 - QD2 LEU 365 far 0 90 0 - 7.8-12.6 H ALA 117 - QD2 LEU 365 far 0 85 0 - 8.6-14.3 H ALA 117 - QD2 LEU 65 far 0 85 0 - 9.2-11.6 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 4 out of 9 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 97 100 98 100 2.1-4.6 181/2408=81, 208/4.9=49, 6.3/793=46, 2390/3.1=41...(22) H LEU 62 + QD2 LEU 65 OK 88 98 90 100 3.3-5.5 4.4/2374=70, 882/1597=70, 3.0/2369=65, 887/2.1=62...(20) H LEU 93 + QD2 LEU 65 OK 50 100 50 100 4.5-7.6 421/1171=70, 3.6/3229=69, 440/2402=64, 767/2.1=33...(13) H LEU 62 + QD2 LEU 365 OK 26 98 40 67 4.0-10.2 887/2.1=23, ~2368=12, 3.0/2369=12, 885/2371=11...(12) H GLN 64 - QD2 LEU 365 poor 13 100 45 28 3.5-11.8 180/2406=7, 6.8/2369=5, 7.4/2371=4, 208/947=4...(8) H LEU 93 - QD2 LEU 365 far 0 100 0 - 7.2-10.7 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.3-10.5 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 9.6-11.2 H LEU 45 - QD2 LEU 365 far 0 87 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.3-2.9 937=88, 2400/2.1=75, 3.0/793=72, 2393/2.1=68...(17) H LEU 65 - QD2 LEU 365 far 2 89 3 - 4.4-10.5 HE ARG 44 - QD2 LEU 365 far 0 95 0 - 7.9-16.0 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 2.7-5.4 1171=99, 1170/2.1=98, 3.0/3229=77, ~3230=66...(21) H PHE 92 - QD2 LEU 365 poor 14 99 23 64 5.2-9.0 2401/2.1=18, 4.0/3217=17, 413/1153=15, 5.4/3216=15...(7) Violated in 1 structures by 0.01 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 - 1.5-15.7 QB ARG 66 - QG ARG 366 far 0 100 0 - 4.8-8.6 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 5.6-10.7 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 5.7-12.4 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 7.9-14.7 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.73 A increased from 4.20 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 66 OK 100 100 100 100 3.3-4.4 3145/2.1=99, 3144=98, 8234/3.4=87, 3150/2.5=72...(17) QG2 VAL 88 + QG ARG 366 OK 25 100 38 66 2.2-9.6 3165/307=32, 8230=15, 3150/2.5=11, 2.1/2412=10...(8) Violated in 5 structures by 0.06 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 5.47 A increased from 4.60 A): 2 out of 10 assignments used, quality = 0.96: QG1 VAL 88 + QG ARG 66 OK 95 100 95 100 2.5-5.4 2.1/3144=99, 2426/2.1=96, ~3145=87, 2430/3.4=83...(20) QG1 VAL 88 + QG ARG 366 OK 21 100 33 63 2.2-9.9 2761/307=30, 2.1/2411=18, ~3150=10, 2762/2432=8...(8) QD2 LEU 86 - QG ARG 366 far 11 92 13 - 3.7-12.7 ?HB3 LEU 73 - QG ARG 366 lone 1 100 25 5 3.8-16.3 193/2432=4 QG2 VAL 77 - QG ARG 366 far 0 85 0 - 6.8-15.3 QG1 VAL 77 - QG ARG 366 far 0 100 0 - 7.1-14.9 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 7.1-9.2 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 8.6-12.6 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 9.1-12.7 Violated in 5 structures by 0.08 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 = 0.90: QD1 LEU 65 + QG ARG 66 OK 62 100 63 99 3.4-6.4 946/942=81, 6.7=55, 2400/6.9=43, 957/4.5=39...(11) QD1 LEU 65 + QG ARG 366 OK 46 100 50 92 2.9-11.2 8282/8198=56, 304/307=48, 8283=22, 2.1/8295=16...(10) QD1 LEU 87 + QG ARG 366 OK 35 96 48 76 1.4-10.2 2431/3.3=41, ~8226=27, 957/4.4=16, 2427/2.1=11...(10) QD1 LEU 87 + QG ARG 66 OK 27 96 33 88 4.2-7.7 6.6/3144=48, 2431/3.4=37, ~8226=33, 6.6/8198=31 QD1 LEU 84 - QG ARG 366 poor 16 96 28 59 4.2-10.4 ~8248=56, 2427/2.1=6 QD1 LEU 84 - QG ARG 66 lone 9 96 70 14 3.9-8.2 2431/3.4=10, 2427/2.1=3 QD2 LEU 89 - QG ARG 366 far 2 93 3 - 6.1-12.8 QD2 LEU 45 - QG ARG 366 far 0 78 0 - 6.3-20.6 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 6.6-9.9 Violated in 3 structures by 0.01 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 47 - QG ARG 366 poor 14 99 23 64 2.7-17.8 2.4/307=48, 4.4/2432=9, ~298=8, 3235=8 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 5.4-13.9 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 5.6-9.6 HD3 ARG 66 - QG ARG 366 far 0 100 0 - 6.1-11.7 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 9 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HA CYS 69 - QG ARG 366 lone 1 73 33 4 2.9-15.4 2554/2411=2, 2556/2413=1 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 5.5-15.1 HD2 ARG 66 - QG ARG 366 far 0 100 0 - 5.7-11.3 HA CYS 69 - QG ARG 66 far 0 73 0 - 6.0-8.0 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 6.3-10.1 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 6.3-15.6 HB2 CYS 49 - QG ARG 366 far 0 97 0 - 6.9-23.1 HB2 CYS 49 - QG ARG 66 far 0 97 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 1 out of 11 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.7-3.3 3.4=100 HA LEU 62 - QG ARG 66 poor 16 78 20 - 3.6-6.3 HA ARG 66 - QG ARG 366 far 5 100 5 - 4.1-10.8 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 5.1-13.1 HA LEU 62 - QG ARG 366 far 0 78 0 - 5.5-10.8 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 6.2-10.7 HA GLU 113 - QG ARG 66 far 0 100 0 - 6.3-11.5 HA LYS 80 - QG ARG 66 far 0 95 0 - 6.4-12.7 HA GLU 113 - QG ARG 366 far 0 100 0 - 6.5-14.0 HA LYS 80 - QG ARG 366 far 0 95 0 - 7.6-14.0 HA3 GLY 94 - QG ARG 366 far 0 92 0 - 8.3-20.9 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 7 assignments used, quality = 0.96: HA ALA 63 + QG ARG 66 OK 92 100 95 97 1.8-4.2 213/942=78, 2422/2.5=58, 2421/2.5=57, 214/4.5=13...(6) HA GLN 64 + QG ARG 66 OK 51 76 78 87 3.6-4.7 214/4.5=42, 6.8/942=36, 2453/2459=22, 2454/2456=15...(9) HA GLU 85 - QG ARG 66 far 9 73 13 - 5.1-10.1 HA GLU 85 - QG ARG 366 far 4 73 5 - 3.9-12.4 HA ALA 63 - QG ARG 366 far 0 100 0 - 7.1-10.8 HA GLN 64 - QG ARG 366 far 0 76 0 - 8.7-14.7 HA GLU 114 - QG ARG 66 far 0 97 0 - 9.2-15.2 Violated in 4 structures by 0.05 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 10 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 10 83 13 - 3.5-18.8 HB2 LYS 80 - HD2 ARG 378 far 6 60 10 - 3.6-19.0 QB ARG 66 - HD3 ARG 366 far 0 100 0 - 5.0-10.5 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 7.1-13.8 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 7.2-10.0 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 7.6-14.9 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 8.5-12.6 QB ARG 66 - HD2 ARG 78 far 0 70 0 - 9.9-14.7 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 10.0-19.3 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 20 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 378 poor 11 35 33 - 1.9-19.6 QB ALA 43 - HD3 ARG 366 far 0 90 0 - 4.7-19.5 QG ARG 48 - HD3 ARG 366 far 0 71 0 - 5.0-22.4 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 5.4-15.0 QG ARG 66 - HD3 ARG 366 far 0 100 0 - 6.1-11.7 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 6.4-10.5 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 7.4-13.3 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 7.9-15.8 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.1-10.7 HG LEU 45 - HD3 ARG 366 far 0 78 0 - 8.3-27.3 QG ARG 74 - HD3 ARG 366 far 0 99 0 - 8.3-17.3 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 8.5-13.7 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 8.9-13.4 QG ARG 74 - HD2 ARG 378 far 0 68 0 - 9.3-16.1 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.5-12.6 HG2 LYS 80 - HD3 ARG 366 far 0 60 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 5.19 A increased from 4.88 A): 1 out of 13 assignments used, quality = 0.83: HA ALA 63 + HD3 ARG 66 OK 83 100 88 95 2.1-5.2 2422/1.8=68, 213/2439=63, 2418/2.5=48, 214/6.0=10 HA GLN 64 - HD3 ARG 66 poor 17 87 25 80 5.0-7.6 6.8/2439=34, 214/6.0=33, 2418/2.5=27, 8.7/1289=20...(6) HA GLU 85 - HD3 ARG 66 poor 12 60 20 - 4.6-12.5 HA GLU 85 - HD3 ARG 366 far 3 60 5 - 2.3-13.5 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 6.5-10.0 HA GLN 64 - HD3 ARG 366 far 0 87 0 - 7.4-17.8 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 7.9-13.1 HA ARG 74 - HD2 ARG 378 far 0 34 0 - 8.4-15.3 HA ARG 74 - HD3 ARG 366 far 0 57 0 - 8.6-17.4 HA ALA 63 - HD3 ARG 366 far 0 100 0 - 8.7-13.3 HA GLU 114 - HD3 ARG 66 far 0 92 0 - 8.8-19.4 HA GLU 85 - HD2 ARG 78 far 0 35 0 - 9.8-12.4 HA GLU 85 - HD2 ARG 378 far 0 35 0 - 9.9-20.0 Violated in 6 structures by 0.25 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.12 A increased from 4.82 A): 1 out of 14 assignments used, quality = 0.92: HA ALA 63 + HD2 ARG 66 OK 92 100 98 95 1.7-5.0 2421/1.8=66, 213/2441=61, 2418/2.5=47, 214/949=11...(6) HA GLN 64 - HD2 ARG 66 poor 19 87 28 80 3.8-7.4 214/949=36, 6.8/2441=33, 2418/2.5=26, 8.7/184=15...(7) HA GLU 85 - HD2 ARG 66 poor 14 60 23 - 4.6-11.9 HA GLU 85 - HD2 ARG 366 far 3 60 5 - 2.6-13.9 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 6.5-10.0 HA GLN 64 - HD2 ARG 366 far 0 87 0 - 7.8-16.9 HA ALA 63 - HD2 ARG 366 far 0 100 0 - 8.2-12.9 HA ARG 74 - HD2 ARG 378 far 0 32 0 - 8.4-15.3 HA ARG 74 - HD2 ARG 366 far 0 57 0 - 8.5-17.8 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 8.6-18.1 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 9.0-13.0 HA TYR 52 - HD2 ARG 366 far 0 100 0 - 9.5-21.1 HA GLU 85 - HD2 ARG 78 far 0 34 0 - 9.8-12.4 HA GLU 85 - HD2 ARG 378 far 0 34 0 - 9.9-20.0 Violated in 3 structures by 0.05 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 10 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-2.6 3.2=100 HG2 GLN 91 - HD2 ARG 366 far 12 83 15 - 2.5-17.5 HB2 LYS 80 - HD2 ARG 378 far 7 57 13 - 3.6-19.0 QB ARG 66 - HD2 ARG 366 far 0 100 0 - 4.1-10.5 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 7.2-10.0 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 7.4-13.8 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 7.5-15.9 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 7.6-11.8 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 9.1-18.4 QB ARG 66 - HD2 ARG 78 far 0 68 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 20 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 poor 11 34 33 - 1.9-19.6 QG ARG 48 - HD2 ARG 366 far 4 71 5 - 4.2-21.5 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 5.1-15.2 QB ALA 43 - HD2 ARG 366 far 0 90 0 - 5.5-19.4 QG ARG 66 - HD2 ARG 366 far 0 100 0 - 5.7-11.3 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 6.4-10.5 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 6.5-15.0 HG LEU 45 - HD2 ARG 366 far 0 78 0 - 7.3-27.1 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 7.3-12.7 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.1-10.7 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 8.2-12.6 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 8.9-13.4 QG ARG 74 - HD2 ARG 366 far 0 99 0 - 9.0-17.6 QG ARG 74 - HD2 ARG 378 far 0 66 0 - 9.3-16.1 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.4-12.5 HG2 LYS 80 - HD2 ARG 366 far 0 60 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 1.6-3.2 3145=94, 8234/2.5=78, 3144/2.1=75, 2.1/3147=75...(20) QG2 VAL 88 - QB ARG 366 poor 11 100 33 33 1.2-8.1 2411/2.1=9, 3150/3.2=7, 316/2437=5, ~2412=5...(8) Violated in 7 structures by 0.08 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 4.34 A increased from 3.86 A): 1 out of 10 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 1.7-4.6 3147=91, 2.1/3145=90, 2430/2.5=68, 945/941=67...(24) QG1 VAL 88 - QB ARG 366 poor 20 100 20 - 2.8-8.5 QD2 LEU 86 - QB ARG 366 far 9 92 10 - 4.1-11.4 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 5.4-8.4 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.6-11.7 QG2 VAL 77 - QB ARG 366 far 0 85 0 - 7.7-14.6 QG1 VAL 77 - QB ARG 366 far 0 100 0 - 8.3-14.5 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 9.1-11.8 Violated in 2 structures by 0.03 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 5.50 A increased from 4.41 A): 5 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 100 100 100 100 2.8-5.4 946/941=88, 6.3=67, 2400/6.0=54, ~947=51...(14) QD1 LEU 87 + QB ARG 66 OK 62 96 68 96 3.8-6.6 6.6/3145=48, 6.6/3147=46, 5.0/2448=43, 2431/2.5=40...(7) QD1 LEU 65 + QB ARG 366 OK 50 100 53 95 2.0-9.9 8282/3147=85, 8283/2.1=22, ~8295=14, 8285/3.2=11...(14) QD1 LEU 87 + QB ARG 366 OK 40 96 53 80 1.7-8.6 2431/2.5=45, ~8226=31, 957/952=18, 2413/2.1=14...(10) QD1 LEU 84 + QB ARG 366 OK 21 96 33 68 4.2-9.3 ~8248=66, 2413/2.1=6 QD1 LEU 84 - QB ARG 66 lone 11 96 78 15 4.0-7.0 2431/2.5=11, 2413/2.1=4 QD2 LEU 89 - QB ARG 66 far 7 93 8 - 5.2-9.5 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 7.1-10.9 QD2 LEU 45 - QB ARG 366 far 0 78 0 - 7.8-19.4 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 7 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.3 3.2=100 HB3 PHE 47 - QB ARG 366 far 0 99 0 - 4.5-16.4 HD3 ARG 66 - QB ARG 366 far 0 100 0 - 5.0-10.5 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 5.9-11.9 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 6.0-8.6 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 7.1-9.8 HD2 ARG 78 - QB ARG 66 far 0 78 0 - 9.9-14.7 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 1.6-2.9 8234=99, 3145/2.5=64, 944/3.0=45, 3144/3.4=45...(21) QG2 VAL 88 - HA ARG 366 far 5 100 5 - 3.2-7.9 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 5.8-8.1 QG1 VAL 119 - HA GLU 413 far 0 38 0 - 6.1-13.2 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.4-7.9 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 6.8-11.6 Violated in 2 structures by 0.02 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 = 0.97: QG1 VAL 88 + HA ARG 66 OK 97 100 98 100 2.6-4.9 2.1/8234=96, 3147/2.5=81, 2767/3.0=68, ~3145=55...(25) QG1 VAL 88 - HA GLU 113 far 9 58 15 - 4.5-6.8 QD2 LEU 86 - HA ARG 366 far 7 92 8 - 4.2-11.7 QG1 VAL 88 - HA GLU 413 far 1 58 3 - 4.4-10.8 QG1 VAL 88 - HA ARG 366 far 0 100 0 - 5.0-8.8 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 5.1-7.8 HB3 LEU 96 - HA GLU 413 far 0 48 0 - 5.5-17.4 QD1 LEU 118 - HA GLU 413 far 0 31 0 - 5.8-15.3 QD1 ILE 100 - HA GLU 413 far 0 34 0 - 6.0-13.4 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.1-6.8 QD2 LEU 86 - HA GLU 413 far 0 48 0 - 6.3-16.3 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 6.4-8.5 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 7.0-15.3 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 7.8-11.5 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.6-11.4 QG2 VAL 77 - HA ARG 366 far 0 85 0 - 8.8-14.7 QG1 VAL 77 - HA ARG 366 far 0 100 0 - 9.1-14.4 QG2 ILE 100 - HA GLU 413 far 0 57 0 - 9.1-14.6 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 9.3-11.9 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 9.4-13.3 Violated in 6 structures by 0.09 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 17 assignments used, quality = 0.48: QD1 LEU 87 + HA ARG 366 OK 29 96 43 72 1.6-8.6 3117/8248=32, 2.1/8226=30, 8273=13, 3116/8226=11...(9) QD1 LEU 87 + HA ARG 66 OK 26 96 33 85 2.6-5.9 2.1/8226=37, 6.6/8234=22, 6.6/2430=20, 3117/8248=19...(12) QD2 LEU 89 - HA GLU 413 poor 20 49 40 - 1.5-12.9 QD1 LEU 65 - HA ARG 66 far 7 100 8 - 2.9-5.6 QD1 LEU 84 - HA ARG 66 poor 7 96 25 30 3.9-6.5 3002/2546=13, 2560/2541=11, 3109/8226=5, 3109/8226=3...(6) QD1 LEU 65 - HA ARG 366 far 2 100 3 - 3.8-10.2 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 4.6-6.7 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 4.8-11.8 QD1 LEU 84 - HA ARG 366 far 0 96 0 - 5.3-8.9 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 5.6-8.5 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 7.1-9.8 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 8.0-13.3 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 8.3-13.2 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 8.8-12.1 QD2 LEU 45 - HA ARG 366 far 0 78 0 - 9.7-20.3 Violated in 12 structures by 0.46 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.6-2.7 4.5=100 QE PHE 47 + QG ARG 366 OK 37 87 48 89 1.7-14.0 2.2/307=55, 308/2.5=19, 2437/2.1=16, ~285=15...(15) QE PHE 47 - QG ARG 66 poor 17 87 20 - 4.6-7.1 HZ2 TRP 72 - QG ARG 366 poor 13 78 35 48 1.4-17.5 138/6.1=31, ~3823=5, ~2437=4, ~2438=4...(8) HH2 TRP 72 - QG ARG 366 poor 12 97 43 29 1.7-16.4 3823/3.3=8, 2437/2.1=7, 205/2413=6, 2436/2.5=5...(6) H GLU 67 - QG ARG 366 far 0 100 0 - 6.4-12.6 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 7.9-11.8 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 8.3-10.1 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 - 9.2-12.6 Violated in 20 structures by 5.75 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 2 out of 6 assignments used, quality = 0.99: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 2.1-5.3 953/2.5=93, 952/3.2=93, 949/1.8=89, 6.0=75...(16) QE PHE 47 + HD3 ARG 366 OK 27 63 50 86 1.7-16.3 ~307=45, ~285=19, 2436/1.8=18, 2432/2.5=17...(11) HH2 TRP 72 - HD3 ARG 366 poor 12 100 43 28 3.3-18.9 3823/4.7=7, 2436/1.8=7, 2437/3.2=6, 2432/2.5=6 H GLU 67 - HD3 ARG 366 far 7 98 8 - 5.5-15.6 QE PHE 47 - HD3 ARG 66 far 0 63 0 - 6.7-9.2 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 8.6-12.5 Violated in 1 structures by 0.03 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 - 8.9-12.3 Violated in 20 structures by 5.25 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 1.4-5.3 953/2.5=95, 952/3.2=94, 949=89, 210/940=66...(17) QE PHE 47 + HD2 ARG 366 OK 32 76 50 85 1.2-16.1 ~307=45, 2.2/285=22, 308/1.8=20, 2432/2.5=18...(11) HZ2 TRP 72 - HD2 ARG 366 poor 15 65 23 - 3.3-20.4 HH2 TRP 72 - HD2 ARG 366 poor 12 99 43 28 3.4-18.9 2434/1.8=7, 3823/4.7=7, 2437/3.2=6, 2432/2.5=6 H GLU 67 - HD2 ARG 366 far 5 100 5 - 5.7-15.0 QE PHE 47 - HD2 ARG 66 far 2 76 3 - 5.9-9.0 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 6.5-11.7 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 8.6-12.5 HZ2 TRP 72 - HD2 ARG 378 far 0 37 0 - 9.2-19.4 HH2 TRP 72 - HD2 ARG 66 far 0 99 0 - 9.7-12.7 Violated in 1 structures by 0.01 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 1.8-3.6 3.8=100 QE PHE 47 + QB ARG 366 OK 22 76 48 62 1.7-12.5 ~307=28, 2432/2.1=10, 308/3.2=9, 2436/3.2=8...(13) HZ2 TRP 72 - QB ARG 366 poor 16 65 25 - 2.0-15.9 HH2 TRP 72 - QB ARG 366 poor 9 99 45 20 1.6-14.7 3823/2.5=6, 2432/2.1=3, 2434/3.2=3, 2436/3.2=3...(7) QE PHE 47 - QB ARG 66 far 0 76 0 - 4.8-6.1 H GLU 67 - QB ARG 366 far 0 100 0 - 6.8-11.5 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 6.8-8.9 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 7.0-10.8 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 4 out of 12 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.3-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 69 76 93 98 3.3-5.2 316/8234=50, 311/2541=31, 315/6.1=25, 209/3.0=25...(15) HH2 TRP 72 + HA ARG 366 OK 21 99 45 46 2.3-15.0 205/2431=16, 3090/8226=15, 204/8226=8, 2437/2.5=5...(9) QE PHE 47 + HA ARG 366 OK 20 76 45 60 2.8-12.6 ~307=25, 2437/2.5=13, 2432/3.3=11, 308/4.7=9...(8) HZ2 TRP 72 - HA ARG 366 poor 10 65 38 40 3.4-16.3 138/5.3=23, 3095/2431=6, 192/8226=4, 192/8226=4...(7) HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 5.6-10.1 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 6.1-8.0 H GLU 67 - HA ARG 366 far 0 100 0 - 7.6-11.0 H GLU 67 - HA GLU 113 far 0 57 0 - 7.8-15.1 H GLU 67 - HA GLU 413 far 0 57 0 - 9.0-16.1 QE PHE 47 - HA GLU 113 far 0 37 0 - 9.1-12.2 QE PHE 47 - HA GLU 413 far 0 37 0 - 9.1-16.4 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 = 0.97: H ARG 66 + HD3 ARG 66 OK 97 100 98 100 3.6-5.1 941/3.2=95, 942/2.5=95, 940/1.8=90, 3.0/1289=63...(15) H ARG 66 - HD3 ARG 366 far 17 100 18 - 4.7-14.4 H GLU 81 - HD2 ARG 378 far 7 39 18 - 3.0-18.6 H GLU 81 - HD3 ARG 66 far 0 65 0 - 6.3-16.5 H GLU 81 - HD2 ARG 78 far 0 39 0 - 6.5-9.8 H GLU 81 - HD3 ARG 366 far 0 65 0 - 7.9-16.1 Violated in 6 structures by 0.13 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 16 57 28 - 2.7-15.2 H VAL 88 + HD3 ARG 66 far 0 57 0 - 7.1-10.6 Violated in 19 structures by 3.41 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 2.7-4.8 941/3.2=92, 942/2.5=91, 940=85, 2439/1.8=78...(17) H ARG 66 - HD2 ARG 366 far 15 97 15 - 4.1-13.4 H GLU 81 - HD2 ARG 378 far 7 46 15 - 3.0-18.6 H GLU 81 - HD2 ARG 78 far 0 46 0 - 6.5-9.8 H GLU 81 - HD2 ARG 66 far 0 78 0 - 6.9-16.9 H GLU 81 - HD2 ARG 366 far 0 78 0 - 8.0-17.0 Violated in 2 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 1.7-3.0 4.3=100 H ARG 66 - QG ARG 366 far 0 97 0 - 5.6-11.4 H GLU 81 - QG ARG 66 far 0 78 0 - 6.1-14.5 H GLU 81 - QG ARG 366 far 0 78 0 - 8.7-15.3 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.5-2.9 3.0=100 H ARG 66 - HA GLU 113 far 0 53 0 - 6.3-12.1 H ARG 66 - HA ARG 366 far 0 97 0 - 6.3-9.7 H GLU 81 - HA ARG 66 far 0 78 0 - 7.2-13.6 H ARG 66 - HA GLU 413 far 0 53 0 - 8.0-13.9 H GLU 81 - HA ARG 366 far 0 78 0 - 10.0-15.7 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 = 0.77: H LEU 68 + HA ARG 66 OK 55 99 58 97 3.8-5.5 963/3.6=67, 973/5.3=33, 959/8158=31, 6.5=31...(12) H ALA 116 + HA GLU 113 OK 48 48 100 99 3.5-4.5 2.9/1623=49, 544/2.9=46, 533/575=45, 975=39...(16) H LEU 89 - HA ARG 66 far 7 95 8 - 4.5-7.5 H LEU 89 - HA GLU 413 far 3 50 5 - 4.2-15.0 H ALA 116 - HA GLU 413 far 2 48 5 - 4.8-12.5 H LEU 89 - HA GLU 113 far 0 50 0 - 6.8-8.8 H LEU 89 - HA ARG 366 far 0 95 0 - 6.9-11.8 H GLN 101 - HA GLU 413 far 0 35 0 - 7.4-20.3 H LEU 68 - HA ARG 366 far 0 99 0 - 9.2-13.4 H LEU 68 - HA GLU 113 far 0 55 0 - 9.7-16.3 Violated in 1 structures by 0.01 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 2.1-2.7 3.3=100 H ARG 66 - QB ARG 366 far 0 97 0 - 4.8-10.2 H GLU 81 - QB ARG 66 far 0 78 0 - 5.4-13.5 H GLU 81 - QB ARG 366 far 0 78 0 - 8.5-13.3 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 = 0.47: H VAL 88 + QB ARG 66 OK 47 57 83 99 4.3-6.9 4.0/3145=85, 4.0/3147=82, 3.0/3139=27, 5.0/2427=11...(7) H VAL 88 - QB ARG 366 poor 9 57 50 30 2.6-11.4 4.0/2425=8, 5.0/2427=7, 3.0/3139=7, 2768/3147=5...(6) Violated in 12 structures by 0.38 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 - 6.4-20.4 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 6 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 3.6-6.7 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 3.9-6.8 QB GLU 85 - HG3 GLU 367 far 0 100 0 - 5.1-17.6 HG3 PRO 40 - HG3 GLU 367 far 0 97 0 - 8.7-25.9 QB GLN 71 - HG3 GLU 367 far 0 85 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.9-4.8 2457/1.8=82, 282/270=59, 970/2476=56, 281/268=56...(14) QD2 LEU 87 - HG3 GLU 367 far 2 71 3 - 5.4-12.9 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 6.5-10.2 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 6.6-11.2 QD2 LEU 68 - HG3 GLU 367 far 0 99 0 - 7.7-16.1 HG LEU 65 - HG3 GLU 367 far 0 100 0 - 8.2-16.8 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 = 0.97: HG2 GLN 71 + HG3 GLU 67 OK 97 99 98 100 2.7-5.5 3.5/270=82, 2455/1.8=76, 3.5/268=71, 2507/2451=50...(6) HA ARG 44 - HG3 GLU 367 far 14 81 18 - 3.0-22.0 QB PRO 40 - HG3 GLU 367 far 0 73 0 - 6.0-21.4 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.1-8.8 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.0-10.8 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 9.9-12.9 Violated in 4 structures by 0.09 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 5.24 A increased from 4.41 A): 1 out of 6 assignments used, quality = 0.90: HA GLN 64 + HG3 GLU 67 OK 90 100 95 95 2.7-5.3 2454/1.8=82, 214/2468=47, 2466/2.5=42, 2418/2459=9 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 6.1-8.9 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 8.6-11.9 HA PHE 50 - HG3 GLU 367 far 0 78 0 - 8.7-23.8 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.0-12.4 HD2 PRO 112 - HG3 GLU 367 far 0 93 0 - 9.0-21.2 Violated in 5 structures by 0.09 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 5.17 A increased from 4.36 A): 1 out of 7 assignments used, quality = 0.94: HA GLN 64 + HG2 GLU 67 OK 94 100 98 96 2.8-5.3 2453/1.8=79, 214/2472=49, 2466/2.5=42, 3.6/2478=39 HA ALA 63 - HG2 GLU 67 far 0 76 0 - 5.9-8.6 HA PHE 50 - HG2 GLU 367 far 0 89 0 - 8.1-22.3 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.6-11.2 HA ALA 63 - HG2 GLU 367 far 0 76 0 - 8.7-17.7 HD2 PRO 112 - HG2 GLU 367 far 0 98 0 - 8.8-20.4 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 9.4-12.2 Violated in 6 structures by 0.10 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 5.31 A increased from 4.25 A): 1 out of 6 assignments used, quality = 0.97: HG2 GLN 71 + HG2 GLU 67 OK 97 99 98 100 3.1-5.2 2452/1.8=86, 3.5/2473=82, 3.5/2471=72, 2507/2457=55...(6) HA ARG 44 - HG2 GLU 367 far 14 81 18 - 3.7-21.0 HG2 GLN 64 - HG2 GLU 67 far 2 93 3 - 5.5-8.7 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 7.0-10.4 QB PRO 40 - HG2 GLU 367 far 0 73 0 - 7.0-20.8 QB PRO 40 - HG2 GLU 67 far 0 73 0 - 9.5-12.4 Violated in 3 structures by 0.06 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.50 A increased from 4.63 A): 1 out of 7 assignments used, quality = 0.84: QG ARG 66 + HG2 GLU 67 OK 84 89 95 100 4.4-5.3 2462/2.5=99, 2459/1.8=82, 953/2472=77, 6.4/1363=49...(12) QB ALA 63 - HG2 GLU 67 far 5 71 8 - 5.3-7.6 QB ALA 63 - HG2 GLU 367 far 0 71 0 - 7.2-15.1 QG ARG 66 - HG2 GLU 367 far 0 89 0 - 7.9-15.1 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 8.0-10.9 Violated in 10 structures by 0.13 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 8 assignments used, quality = 0.97: QD2 LEU 68 + HG2 GLU 67 OK 97 99 98 100 1.6-4.0 2451/1.8=78, 2.1/2458=68, 2534/2477=59, 282/2473=55...(14) QD2 LEU 87 - HG2 GLU 367 far 2 71 3 - 5.4-12.3 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 5.8-10.4 HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.8-9.3 QD2 LEU 68 - HG2 GLU 367 far 0 99 0 - 8.0-15.5 HG LEU 65 - HG2 GLU 367 far 0 100 0 - 8.1-15.4 Violated in 1 structures by 0.03 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 1.8-4.6 2.1/2457=86, ~2451=65, 4.5/2477=61, 2464/2.5=47...(10) QD1 LEU 68 - HG2 GLU 367 far 0 93 0 - 6.8-14.8 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 = 0.80: QG ARG 66 + HG3 GLU 67 OK 80 89 90 100 4.6-5.6 2462/2.5=99, 2456/1.8=82, 953/2468=71, 6.4/1364=49...(10) QB ALA 63 - HG3 GLU 67 far 4 71 5 - 5.7-8.0 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 7.3-10.7 QB ALA 63 - HG3 GLU 367 far 0 71 0 - 8.6-14.7 QG ARG 66 - HG3 GLU 367 far 0 89 0 - 9.1-15.0 Violated in 14 structures by 0.31 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 16 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 68 76 100 90 2.2-2.8 3.0=64, 1765/2465=19, ~2227=15, ~135=15...(12) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.6-6.6 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 4.4-17.2 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.0-8.2 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 6.1-7.6 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 6.8-11.4 HG2 GLN 101 - HB2 GLU 360 far 0 98 0 - 7.6-18.0 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 7.7-13.4 HG2 GLU 114 - HB2 GLU 360 far 0 87 0 - 8.3-19.9 HG2 GLU 76 - QB GLU 367 far 0 96 0 - 8.7-17.8 HG2 GLU 67 - QB GLU 367 far 0 100 0 - 8.7-14.7 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 9.2-11.9 HG2 GLN 101 - HB2 GLU 60 far 0 98 0 - 9.3-13.2 HG2 GLU 114 - HB3 GLN 364 far 0 57 0 - 9.7-23.4 HG2 GLU 85 - HB3 GLN 364 far 0 57 0 - 10.0-21.1 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 23 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 3.6-6.7 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.1-6.1 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 5.5-16.3 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 5.9-7.4 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 6.1-8.7 HG2 PRO 58 - HB2 GLU 360 far 0 97 0 - 6.5-12.0 HB2 LEU 89 - QB GLU 367 far 0 99 0 - 6.7-16.1 HG3 GLU 114 - HB2 GLU 360 far 0 91 0 - 6.9-19.6 HG2 PRO 97 - HB2 GLU 360 far 0 64 0 - 7.0-17.3 HG2 PRO 40 - QB GLU 367 far 0 98 0 - 7.1-23.8 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 7.2-15.6 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 7.4-12.4 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.1-9.7 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 8.5-14.9 HG3 GLU 114 - HB3 GLN 364 far 0 61 0 - 8.5-22.4 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 8.7-11.6 HB2 GLN 64 - QB GLU 367 far 0 71 0 - 9.1-15.4 HG3 GLU 76 - QB GLU 367 far 0 68 0 - 9.1-16.8 HB2 LEU 89 - QB GLU 67 far 0 99 0 - 9.2-13.6 HB2 LEU 89 - HB3 GLN 364 far 0 65 0 - 9.4-18.3 HG3 GLU 114 - QB GLU 67 far 0 96 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 1 out of 17 assignments used, quality = 0.78: QG ARG 66 + QB GLU 67 OK 78 89 93 95 2.8-3.2 953/951=48, 2456/2.5=28, 2459/2.5=28, 5.5=28...(17) QB ALA 63 - HB3 GLN 64 far 2 41 5 - 4.1-5.2 QB ALA 63 - QB GLU 67 far 2 71 3 - 4.2-5.7 QB ALA 63 - HB2 GLU 60 far 2 66 3 - 4.1-5.9 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.4-6.7 QB ALA 63 - HB3 GLN 364 far 0 41 0 - 5.8-14.2 QG ARG 74 - QB GLU 67 far 0 96 0 - 6.5-9.1 QB ALA 63 - HB2 GLU 360 far 0 66 0 - 6.7-11.8 QB ALA 63 - QB GLU 367 far 0 71 0 - 6.9-11.6 QG ARG 66 - QB GLU 367 far 0 89 0 - 7.6-11.6 QG ARG 66 - HB3 GLN 364 far 0 54 0 - 8.3-16.2 HG12 ILE 100 - HB2 GLU 360 far 0 97 0 - 8.6-16.4 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.8-11.4 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 8.8-11.5 QG ARG 74 - QB GLU 367 far 0 96 0 - 8.9-14.6 Violated in 8 structures by 0.19 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 5.07 A increased from 4.06 A): 2 out of 19 assignments used, quality = 0.99: QD2 LEU 68 + QB GLU 67 OK 99 99 100 100 2.6-5.1 2457/2.5=75, 970/4.0=74, 2451/2.5=73, 2531/3.3=73...(13) QD2 LEU 68 + HB3 GLN 64 OK 41 66 90 69 3.2-6.0 2.1/2464=42, ~2499=32, ~2497=21 HG LEU 65 - HB3 GLN 64 poor 17 68 25 - 5.1-7.3 QD2 LEU 87 - QB GLU 367 far 12 71 18 - 4.3-11.1 QG2 VAL 119 - HB2 GLU 360 far 5 95 5 - 5.1-11.5 ?HB3 LEU 73 - QB GLU 367 far 2 100 3 - 5.4-17.7 QD2 LEU 87 - QB GLU 67 far 2 71 3 - 5.4-9.5 QD2 LEU 68 - QB GLU 367 far 0 99 0 - 5.9-14.4 HG LEU 65 - QB GLU 367 far 0 100 0 - 6.1-13.9 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.2-7.7 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 6.4-8.5 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.1-11.1 HG LEU 65 - HB3 GLN 364 far 0 68 0 - 7.3-13.5 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 8.0-10.5 QD2 LEU 68 - HB3 GLN 364 far 0 66 0 - 8.0-17.3 HG LEU 65 - HB2 GLU 360 far 0 98 0 - 8.0-12.9 QD2 LEU 87 - HB3 GLN 364 far 0 41 0 - 8.4-12.6 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.88: QD1 LEU 68 + QB GLU 67 OK 69 100 70 99 3.1-5.6 971/4.0=57, 2458/2.5=45, 2.1/2463=40, ~2457=38...(13) QD1 LEU 68 + HB3 GLN 64 OK 60 67 100 90 2.0-4.1 279/276=46, 2513/3.8=37, 2485/5.8=34, 2499/3.0=32...(6) QD1 LEU 68 - QB GLU 367 far 0 100 0 - 5.8-13.7 QD1 LEU 68 - HB3 GLN 364 far 0 67 0 - 6.6-15.6 QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 7.5-10.3 QD1 LEU 68 - HB2 GLU 360 far 0 97 0 - 8.8-15.4 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 18 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.5-3.2 2233/1.8=75, 2229/3.0=58, 2231/3.0=58, 1600/1607=47...(18) HG3 GLN 91 - HB2 GLU 360 far 0 84 0 - 4.6-15.7 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 4.9-16.7 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 5.1-16.9 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 5.2-12.4 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.1-9.0 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.3-12.5 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.6-7.9 QG2 THR 56 - HB2 GLU 360 far 0 90 0 - 6.7-11.4 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.1-9.0 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 7.3-13.3 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.2-9.5 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 8.3-15.6 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 8.5-13.6 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.2-10.9 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 24 assignments used, quality = 0.83: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.3 3.0=100 HA GLN 64 + QB GLU 67 OK 49 100 75 66 2.2-3.8 214/951=23, 2454/2.5=23, 2453/2.5=22, 1340=21 HA TYR 52 - HB2 GLU 360 far 4 71 5 - 3.5-13.7 HA TYR 52 - HB2 GLU 60 far 2 71 3 - 3.7-6.2 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.4-5.9 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 5.7-7.2 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.0-6.6 HA PHE 50 - HB3 GLN 364 far 0 54 0 - 6.4-20.0 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 6.4-16.9 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 6.5-18.0 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 6.9-10.9 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.3-8.8 HD2 PRO 112 - HB3 GLN 364 far 0 64 0 - 7.3-19.5 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 7.5-10.1 HA PHE 50 - QB GLU 367 far 0 89 0 - 7.8-20.9 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 8.0-9.2 HA ALA 63 - HB3 GLN 364 far 0 44 0 - 8.1-17.2 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 8.1-14.8 HA ALA 63 - QB GLU 367 far 0 76 0 - 8.3-13.6 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.5-10.1 HA PHE 50 - QB GLU 67 far 0 89 0 - 8.7-10.8 HD2 PRO 112 - HB2 GLU 360 far 0 94 0 - 8.8-17.5 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 9.3-14.8 HA ARG 74 - QB GLU 367 far 0 99 0 - 9.6-15.1 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 3.1-4.7 268=100, 1.7/270=96, 2471/1.8=78, ~2473=69...(7) Violated in 1 structures by 0.01 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.62 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 2.4-4.6 951/2.5=97, 2472/1.8=89, 3.0/1364=75, 5.2=72...(15) QE PHE 47 - HG3 GLU 367 poor 18 81 23 - 2.5-17.5 HZ2 TRP 72 - HG3 GLU 367 far 2 71 3 - 5.1-22.0 QE PHE 47 - HG3 GLU 67 far 0 81 0 - 6.0-8.8 HH2 TRP 72 - HG3 GLU 367 far 0 99 0 - 6.5-20.7 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 9.7-12.8 HZ2 TRP 72 - HG3 GLU 67 far 0 71 0 - 9.7-14.2 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 6 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.0-3.7 270=100, 2473/1.8=81, 1.7/268=71, ~2471=49...(7) H GLU 85 - HG3 GLU 367 far 0 96 0 - 5.2-17.6 H GLN 82 - HG3 GLU 367 far 0 97 0 - 6.3-20.7 H ALA 43 - HG3 GLU 367 far 0 100 0 - 7.1-25.0 H ALA 42 - HG3 GLU 367 far 0 92 0 - 7.9-27.2 H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.2-12.4 Violated in 2 structures by 0.02 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.74 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.0-4.9 1.7/2473=93, 268/1.8=84, ~270=74, ~2469=67...(7) Violated in 3 structures by 0.03 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 2.8-4.3 950=92, 951/2.5=86, 3.0/1363=61, 2468/1.8=60...(14) QE PHE 47 - HG2 GLU 367 far 11 65 18 - 2.3-16.5 QE PHE 47 - HG2 GLU 67 far 0 65 0 - 5.8-7.6 HH2 TRP 72 - HG2 GLU 367 far 0 100 0 - 6.6-19.8 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 9.4-12.1 Violated in 3 structures by 0.04 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLU 67 OK 99 100 100 99 1.9-3.9 270/1.8=82, 1.7/2471=58, ~268=47, ~2467=44...(7) H GLU 85 - HG2 GLU 367 far 0 99 0 - 5.9-17.2 H GLN 82 - HG2 GLU 367 far 0 90 0 - 7.8-20.6 H ALA 43 - HG2 GLU 67 far 0 99 0 - 8.2-12.0 H ALA 43 - HG2 GLU 367 far 0 99 0 - 8.3-24.0 H ALA 42 - HG2 GLU 367 far 0 97 0 - 8.8-26.3 Violated in 3 structures by 0.02 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 8 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.7-2.9 3.0=100 QE PHE 47 - HA GLU 367 poor 13 65 20 - 2.8-16.2 HH2 TRP 72 - HA GLU 367 far 12 100 13 - 3.5-19.0 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.3-7.3 QE PHE 47 - HA GLU 360 far 0 54 0 - 6.8-16.9 H GLU 67 - HA GLU 60 far 0 88 0 - 8.3-10.4 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 8.7-11.3 QE PHE 47 - HA GLU 60 far 0 54 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.3-4.1 5.5=85, 2477/1.8=80, 3.6/1364=79, 973/2.5=72...(10) H LEU 89 - HG3 GLU 367 far 0 95 0 - 9.5-18.4 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 1.3-3.1 3.6/1363=72, 217/2472=71, 5.5=67, 2476/1.8=63...(10) H LEU 89 - HG2 GLU 367 far 0 71 0 - 9.2-17.4 H LEU 68 - HG2 GLU 367 far 0 83 0 - 9.2-15.4 Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.30: H LEU 65 + HG2 GLU 67 OK 30 90 38 88 5.0-6.7 3.6/2454=64, 6.9/2456=32, 7.7/2472=30, 932/2.5=22...(6) HE ARG 44 - HG2 GLU 367 poor 17 96 23 77 3.7-24.7 ~1820=53, 653/1.8=46, 2348/2.5=8 HE ARG 44 - HG2 GLU 67 far 0 96 0 - 9.5-15.2 Violated in 18 structures by 0.84 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 2.0-2.2 951=100, 950/2.5=38, 217/4.0=32, 953/2462=30...(22) QE PHE 47 - QB GLU 367 lone 2 92 25 8 1.5-15.0 2432/5.8=3, 2437/5.4=3, 2438/5.2=2 HZ2 TRP 72 - QB GLU 367 far 0 85 0 - 3.8-19.1 QE PHE 47 - HB3 GLN 364 far 0 57 0 - 3.9-15.4 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 4.6-17.9 H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.1-5.9 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.0-7.3 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 7.0-8.4 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 8.4-12.5 H GLU 67 - QB GLU 367 far 0 100 0 - 8.5-12.8 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 8.7-16.2 HH2 TRP 72 - HB3 GLN 364 far 0 58 0 - 9.1-19.3 HZ2 TRP 72 - HB3 GLN 364 far 0 51 0 - 9.2-21.1 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.89 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 99 3.3-4.6 220=76, 222/196=56, 274/2593=41, 273/2591=41...(10) H TYR 52 - HA GLU 360 poor 19 49 48 80 1.8-17.7 2253/3.0=76, 794/3.0=18 H ARG 74 - HA GLU 67 far 0 71 0 - 7.4-8.6 H TYR 52 - HA GLU 60 far 0 49 0 - 8.1-9.9 H ARG 74 - HA GLU 367 far 0 71 0 - 8.3-16.2 H GLN 71 - HA GLU 367 far 0 89 0 - 8.4-15.5 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 - 4.6-5.8 H GLN 71 + QB GLU 367 far 0 78 0 - 7.7-14.8 H ARG 74 + QB GLU 367 far 0 83 0 - 8.0-16.0 H ARG 74 + QB GLU 67 far 0 83 0 - 8.5-9.6 H GLN 71 + HB3 GLN 64 far 0 46 0 - 9.3-11.2 Violated in 20 structures by 0.89 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.84 A increased from 3.41 A): 2 out of 9 assignments used, quality = 0.75: HB2 PHE 47 + QD2 LEU 68 OK 65 68 95 100 1.9-3.7 1.8/2508=51, 3.0/2487=46, 2.4/2530=45, ~306=40...(15) QD ARG 46 + QD2 LEU 68 OK 29 99 30 96 1.9-5.8 2.2/2505=88, 1962/2532=25, 5.8/2533=23, 6.7/2487=18...(7) HB2 PHE 50 - QD2 LEU 68 far 10 96 10 - 4.2-6.3 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 4.6-9.6 QD ARG 46 - QD2 LEU 368 far 0 99 0 - 8.2-19.0 HB2 PHE 50 - QD2 LEU 368 far 0 96 0 - 8.4-16.4 HB2 PHE 47 - QD2 LEU 368 far 0 68 0 - 8.8-15.4 HD2 ARG 70 - QD2 LEU 368 far 0 85 0 - 8.8-16.2 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.4-11.0 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 6 assignments used, quality = 0.98: HB2 PHE 47 + QD1 LEU 68 OK 95 97 98 100 1.6-4.5 2.4/2511=67, 3.0/2486=61, 2483/2.1=40, 1.8/2496=39...(13) HB2 PHE 50 + QD1 LEU 68 OK 71 100 73 98 2.2-4.2 2.5/279=82, 2013=63, 1.8/2009=47, 772/778=36 QD ARG 46 - QD1 LEU 68 far 2 98 3 - 4.1-7.1 HB2 PHE 50 - QD1 LEU 368 far 0 100 0 - 6.6-15.0 HB2 PHE 47 - QD1 LEU 368 far 0 97 0 - 7.8-14.8 QD ARG 46 - QD1 LEU 368 far 0 98 0 - 8.5-18.6 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 1.9-3.8 2378=94, 102/306=32, 6.3/2513=16, 6.8/2499=11...(10) HA GLN 59 - QD1 LEU 368 far 0 63 0 - 7.7-15.4 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 8.3-10.5 QD PRO 38 - QD1 LEU 68 far 0 100 0 - 9.0-12.2 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.1-11.1 HA LEU 65 - QD1 LEU 368 far 0 97 0 - 9.2-13.7 HA GLN 82 - QD1 LEU 368 far 0 71 0 - 9.5-18.5 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 1.5-3.0 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 - 7.5-16.0 Violated in 0 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 3 assignments used, quality = 1.00: HA PHE 47 + QD2 LEU 68 OK 100 100 100 100 1.9-4.4 1975/2.1=86, 3.0/2533=61, 3.0/2508=60, 101/2530=53...(11) HA PHE 47 - QD2 LEU 368 far 0 100 0 - 8.6-16.8 HA SER 79 - QD2 LEU 368 far 0 97 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.91: HG2 GLN 71 + HA LEU 68 OK 91 99 100 92 1.8-3.8 2507/809=59, 271/2516=56, 2452/6.8=24, 2455/6.8=24...(6) HA ARG 44 - HA LEU 68 far 6 85 8 - 4.5-6.8 HA ARG 44 - HA LEU 368 far 0 85 0 - 6.3-18.9 QB PRO 40 - HA LEU 68 far 0 78 0 - 6.9-9.9 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.5-10.2 QB PRO 40 - HA LEU 368 far 0 78 0 - 7.8-18.6 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 4.7-7.7 QD2 LEU 68 - HB3 LEU 368 far 0 100 0 - 9.8-15.2 HG LEU 65 - HB3 LEU 368 far 0 99 0 - 10.0-14.1 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 - 8.7-14.5 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLU 41 - HB3 LEU 68 far 0 76 0 - 10.0-14.8 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 5 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 7.6-11.8 HB2 GLU 81 - HB3 LEU 368 far 0 68 0 - 8.3-22.3 HB2 GLU 41 - HB3 LEU 368 far 0 96 0 - 9.2-23.8 HG LEU 68 - HB3 LEU 368 far 0 100 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 5.0-10.1 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 6.6-9.8 HB2 ARG 44 - HB2 LEU 368 far 0 92 0 - 6.7-20.2 HG3 ARG 70 - HB2 LEU 368 far 0 97 0 - 8.3-19.7 HB3 LYS 80 - HB2 LEU 368 far 0 85 0 - 8.4-22.1 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 10.0-17.9 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 0 83 0 - 5.0-21.3 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.1-7.9 HB3 LYS 80 - HA LEU 368 far 0 73 0 - 5.9-21.8 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 6.9-9.5 QB ALA 63 - HA LEU 368 far 0 65 0 - 7.1-16.8 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.1-9.5 HG3 ARG 70 - HA LEU 368 far 0 99 0 - 8.5-19.1 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 8.8-17.3 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 2 out of 9 assignments used, quality = 0.91: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 2.7-4.6 2.4/2511=92, 3.0/2486=86, 2508/2.1=77, 675/2512=59...(13) HB2 CYS 49 + QD1 LEU 68 OK 22 60 43 84 2.3-7.6 4.4/2509=49, 6.7/279=39, 7.2/2013=30, 7.2/2009=28 HD3 ARG 66 - QD1 LEU 368 poor 19 93 20 - 4.4-16.6 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 6.0-9.3 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 6.4-9.4 HB3 PHE 47 - QD1 LEU 368 far 0 89 0 - 7.0-15.5 HB2 CYS 49 - QD1 LEU 368 far 0 60 0 - 7.3-19.4 HE2 LYS 80 - QD1 LEU 368 far 0 60 0 - 8.6-20.5 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 5.50 A increased from 4.76 A): 3 out of 7 assignments used, quality = 0.99: HG2 GLN 64 + QD1 LEU 68 OK 95 99 100 96 3.5-5.7 907/2513=64, 1.8/2499=60, 6.8/2485=46, 3.0/2464=41 HG2 GLN 71 + QD1 LEU 68 OK 62 95 68 98 4.8-6.6 2507/2.1=77, 2488/3.9=73, 2455/2458=45, 2452/7.9=29 HA ARG 44 + QD1 LEU 68 OK 43 93 60 77 4.7-7.1 1846/2512=49, 1810/2484=29, 1809/2496=26, 1152/3.1=10 HA ARG 44 - QD1 LEU 368 far 2 93 3 - 5.5-15.8 HG2 GLN 64 - QD1 LEU 368 far 0 99 0 - 6.6-14.7 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 8.4-10.4 QB PRO 40 - QD1 LEU 368 far 0 89 0 - 8.9-15.9 Violated in 0 structures by 0.00 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 = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.5-5.1 2009=100, 2.5/279=99, 1.8/2013=91, 775/778=61 HB2 CYS 69 - QD1 LEU 68 far 2 95 3 - 5.5-7.4 HD3 ARG 44 - QD1 LEU 368 far 0 99 0 - 6.1-17.4 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 7.0-9.9 HB3 PHE 50 - QD1 LEU 368 far 0 100 0 - 7.3-15.0 HB2 CYS 69 - QD1 LEU 368 far 0 95 0 - 7.5-12.7 Violated in 1 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.38 A increased from 4.78 A): 2 out of 7 assignments used, quality = 0.89: HG3 GLN 64 + QD1 LEU 68 OK 83 90 100 92 2.5-5.6 2351/2513=54, 6.8/2485=43, 3.0/2464=40, 1.8/2497=38 HB3 CYS 69 + QD1 LEU 68 OK 33 97 35 98 5.4-7.0 2545/4.7=67, 6.8=49, 2542/306=46, 6.6/971=46...(7) QB GLU 90 - QD1 LEU 68 far 0 65 0 - 6.6-9.2 HG3 GLN 64 - QD1 LEU 368 far 0 90 0 - 6.6-15.5 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 7.5-14.8 HB3 CYS 69 - QD1 LEU 368 far 0 97 0 - 7.7-12.4 HG2 GLN 59 - QD1 LEU 368 far 0 100 0 - 8.3-18.0 Violated in 0 structures by 0.00 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-3.0 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.8-10.8 HB2 LEU 68 - QD1 LEU 368 far 0 98 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 81 - QD1 LEU 368 far 0 68 0 - 5.9-20.4 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 7.6-17.9 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 7.7-10.7 HB2 GLU 41 - QD1 LEU 368 far 0 96 0 - 9.0-21.0 HG LEU 68 - QD1 LEU 368 far 0 100 0 - 9.3-15.5 HB2 GLU 113 - QD1 LEU 68 far 0 76 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 13 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.1 3.1=100 QB ALA 63 - QD1 LEU 368 far 11 65 18 - 3.0-13.3 HB2 ARG 44 - QD1 LEU 368 far 0 83 0 - 5.3-17.2 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.4-6.8 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 6.5-9.1 HB3 LYS 80 - QD1 LEU 368 far 0 73 0 - 7.4-19.5 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.5-9.6 HB3 LEU 68 - QD1 LEU 368 far 0 99 0 - 8.7-14.5 HG3 ARG 70 - QD1 LEU 368 far 0 99 0 - 8.8-17.1 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 9.5-16.3 QB ALA 117 - QD1 LEU 368 far 0 100 0 - 9.9-16.4 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 1.9-3.2 3.1=100 HB2 ARG 44 - QD2 LEU 368 far 0 92 0 - 4.0-18.3 HB3 LYS 80 - QD2 LEU 368 far 0 85 0 - 5.5-19.8 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 5.9-8.7 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 6.4-8.2 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 8.6-16.2 HG3 ARG 70 - QD2 LEU 368 far 0 97 0 - 8.8-17.2 HB3 LEU 68 - QD2 LEU 368 far 0 100 0 - 9.8-15.2 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 17 87 20 - 3.1-5.0 QG ARG 48 + QD2 LEU 368 far 7 65 10 - 2.1-17.4 QG ARG 66 + QD2 LEU 68 far 0 100 0 - 5.3-7.1 HG LEU 45 + QD2 LEU 68 far 0 73 0 - 5.7-9.8 QG ARG 48 + QD2 LEU 68 far 0 65 0 - 5.8-8.4 HG LEU 45 + QD2 LEU 368 far 0 73 0 - 5.9-21.4 QG ARG 66 + QD2 LEU 368 far 0 100 0 - 6.2-14.7 QB ALA 43 + QD2 LEU 368 far 0 87 0 - 7.4-14.4 QB ALA 95 + QD2 LEU 68 far 0 81 0 - 7.5-10.5 QG ARG 74 + QD2 LEU 68 far 0 100 0 - 7.6-9.3 QB ALA 95 + QD2 LEU 368 far 0 81 0 - 9.1-12.9 Violated in 20 structures by 0.67 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 7 assignments used, quality = 0.36: QB ARG 46 + QD2 LEU 68 OK 36 71 70 72 1.8-3.8 4.0/2533=19, 1627/1633=16, 3.4/2532=15, 5.3/2487=14...(9) QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.1-6.6 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 5.6-7.6 HB3 GLU 81 - QD2 LEU 368 far 0 97 0 - 5.8-20.4 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 7.8-12.1 QB ARG 70 - QD2 LEU 368 far 0 60 0 - 8.2-13.9 QB ARG 46 - QD2 LEU 368 far 0 71 0 - 8.6-17.6 Violated in 19 structures by 0.50 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 11 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 HB3 GLN 64 - QD2 LEU 68 far 9 68 13 - 3.2-6.0 QB GLN 71 - QD2 LEU 68 far 9 68 13 - 3.4-5.5 HB3 GLN 64 - QD2 LEU 368 far 0 68 0 - 8.0-17.3 HG3 GLU 41 - QD2 LEU 368 far 0 63 0 - 8.7-22.4 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.1-12.3 QB GLN 71 - QD2 LEU 368 far 0 68 0 - 9.2-14.6 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.3-12.0 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 9.3-17.9 HB2 LEU 68 - QD2 LEU 368 far 0 100 0 - 9.4-16.3 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 9.6-12.7 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): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + QD2 LEU 68 OK 99 100 100 99 2.6-4.8 2488/809=63, 271/278=60, 3.5/281=58, 3.5/282=53...(7) HA ARG 44 - QD2 LEU 68 poor 15 60 25 - 4.3-6.3 HA ARG 44 - QD2 LEU 368 far 2 60 3 - 5.2-16.6 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 5.2-8.1 HG2 GLN 64 - QD2 LEU 368 far 0 78 0 - 8.5-16.3 Violated in 3 structures by 0.02 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.74 A increased from 4.47 A): 1 out of 10 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 2.5-4.7 2.4/2530=70, 3.0/2487=68, 1.8/2483=66, ~306=60...(17) HB2 CYS 49 - QD2 LEU 68 far 13 85 15 - 3.5-8.6 HD3 ARG 66 - QD2 LEU 368 far 0 73 0 - 6.1-17.7 HD2 ARG 66 - QD2 LEU 368 far 0 65 0 - 6.2-17.3 HE2 LYS 80 - QD2 LEU 368 far 0 85 0 - 6.6-20.8 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 6.6-9.8 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 6.7-10.0 HB2 CYS 49 - QD2 LEU 368 far 0 85 0 - 6.9-20.8 HB3 PHE 47 - QD2 LEU 368 far 0 65 0 - 7.5-16.6 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 5.26 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.82: H PHE 50 + QD1 LEU 68 OK 82 83 100 100 3.2-5.2 778=81, 4.5/279=78, 4.0/2013=67, 4.0/2009=61 H PHE 50 - QD1 LEU 368 far 0 83 0 - 5.9-16.4 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.2-9.7 H LEU 96 - QD1 LEU 68 far 0 83 0 - 8.7-12.0 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 8.9-12.2 HE22 GLN 59 - QD1 LEU 368 far 0 100 0 - 8.9-16.8 Violated in 0 structures by 0.00 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 3.0-4.5 279=100, 2.5/2013=64, 2.5/2009=55, 4.5/2509=36...(7) QD PHE 50 - QD1 LEU 368 far 0 100 0 - 7.5-13.1 HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 8.0-10.8 Violated in 1 structures by 0.01 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 1.7-4.0 306=51, 3.7/2486=50, 301/3.1=38, 2.4/2484=37...(16) QE PHE 50 - QD1 LEU 68 far 6 83 8 - 4.1-5.8 QD PHE 47 - QD1 LEU 368 far 0 65 0 - 4.8-12.4 QE PHE 50 - QD1 LEU 368 far 0 83 0 - 8.7-12.8 Violated in 1 structures by 0.01 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 = 0.91: H PHE 47 + QD1 LEU 68 OK 91 99 93 100 2.7-5.0 3.0/2486=86, 4.6/2511=63, ~2487=50, 675/2496=46...(7) HE21 GLN 64 - QD1 LEU 68 far 15 99 15 - 5.3-7.2 H PHE 47 - QD1 LEU 368 far 0 99 0 - 7.2-17.1 HE21 GLN 64 - QD1 LEU 368 far 0 99 0 - 7.6-16.2 Violated in 5 structures by 0.14 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 = 0.88: H GLN 64 + QD1 LEU 68 OK 88 97 100 91 4.2-5.8 6.3/2485=51, 2351/2499=41, 3.8/2464=36, 907/2497=30 H GLN 64 - QD1 LEU 368 far 2 97 3 - 5.8-13.8 H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.3-8.1 H LEU 62 - QD1 LEU 68 far 0 100 0 - 6.7-8.6 H LEU 45 - QD1 LEU 368 far 0 99 0 - 6.8-18.7 H LEU 62 - QD1 LEU 368 far 0 100 0 - 7.7-13.1 H LEU 93 - QD1 LEU 68 far 0 92 0 - 8.0-11.8 Violated in 5 structures by 0.04 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 1.9-3.9 971=93, 2534/2.1=81, 2528/2.1=66, ~809=50...(14) H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.0-9.7 H LEU 68 - QD1 LEU 368 far 0 93 0 - 8.8-13.5 H LEU 89 - QD1 LEU 368 far 0 85 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.81 A increased from 4.05 A): 1 out of 4 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.7-4.9 4.7=100 H GLU 60 - QD1 LEU 368 far 0 85 0 - 8.3-15.3 H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.7-10.8 H CYS 69 - QD1 LEU 368 far 0 98 0 - 8.8-12.8 Violated in 1 structures by 0.00 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 = 0.97: H GLN 71 + HA LEU 68 OK 97 100 100 97 3.2-4.8 278/809=69, 271/2488=64, 220/5.4=39, 222/6.9=31...(6) Violated in 1 structures by 0.02 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.4-3.5 3.6=100 H GLY 39 - HA LEU 68 far 0 99 0 - 8.6-13.2 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 1.3-3.6 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=63...(15) QD PHE 47 - HB2 LEU 368 far 0 100 0 - 6.2-15.0 Violated in 0 structures by 0.00 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 = 0.98: QE PHE 47 + HB2 LEU 68 OK 97 97 100 100 3.5-5.7 2.2/301=99, 2524/1.8=88, 91/4.1=73, ~2523=71...(13) H GLU 67 + HB2 LEU 68 OK 42 60 70 100 4.1-6.4 2531/3.1=83, 217/3.7=54, 7.2=44, 951/6.2=35...(13) QE PHE 47 - HB2 LEU 368 far 12 97 13 - 4.5-13.7 HZ2 TRP 72 - HB2 LEU 68 far 5 99 5 - 5.8-10.4 H TRP 72 - HB2 LEU 68 far 2 95 3 - 5.5-8.3 HZ2 TRP 72 - HB2 LEU 368 far 0 99 0 - 6.2-17.9 H GLU 67 - HB2 LEU 368 far 0 60 0 - 6.8-16.4 Violated in 0 structures by 0.00 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 3.7=100 H LEU 68 - HB2 LEU 368 far 0 99 0 - 8.6-15.9 H LEU 89 - HB2 LEU 68 far 0 95 0 - 8.6-11.9 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 2.3-4.0 4.1=100 H GLY 39 - HB2 LEU 68 far 0 99 0 - 9.8-15.5 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 1.5-3.3 301/1.8=96, 306/3.1=79, 2.2/2524=65, 2530/3.1=61...(14) QD PHE 47 - HB3 LEU 368 far 0 100 0 - 7.5-13.6 Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.90: QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 3.7-5.2 2.2/2523=84, ~301=77, ~2519=62, 91/4.1=61...(15) HZ2 TRP 72 - HB3 LEU 68 far 2 96 3 - 5.1-10.5 H TRP 72 - HB3 LEU 68 far 0 99 0 - 6.0-8.0 QE PHE 47 - HB3 LEU 368 far 0 90 0 - 6.2-12.6 HZ2 TRP 72 - HB3 LEU 368 far 0 96 0 - 6.7-17.6 Violated in 2 structures by 0.03 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 2.2-3.6 3.7=100 H LEU 68 - HB3 LEU 368 far 0 93 0 - 8.7-16.5 H LEU 89 - HB3 LEU 68 far 0 85 0 - 8.8-10.8 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 2.1-3.7 4.1=100 H GLY 39 - HB3 LEU 68 far 0 95 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A): 2 out of 9 assignments used, quality = 0.71: QE PHE 47 + HG LEU 68 OK 48 83 58 100 5.2-6.7 ~306=79, ~2511=77, ~301=67, ~2530=66...(14) H GLU 67 + HG LEU 68 OK 44 99 45 99 4.0-7.2 217/2528=79, 956/2.1=68, 951/7.5=38, ~2463=36...(9) QE PHE 47 - HG LEU 368 far 8 83 10 - 4.0-14.7 HZ2 TRP 72 - HG LEU 368 far 0 74 0 - 6.8-20.1 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 7.7-12.9 H GLU 67 - HG LEU 368 far 0 99 0 - 7.9-18.6 HH2 TRP 72 - HG LEU 368 far 0 96 0 - 7.9-18.5 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 8.3-11.6 H GLU 67 - QG PRO 38 far 0 100 0 - 9.7-14.1 Violated in 5 structures by 0.04 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.53 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.8-4.5 2534/2.1=87, 2514/2.1=79, 5.0=76, ~809=55...(9) H LEU 68 - QG PRO 38 far 0 85 0 - 7.8-12.2 H LEU 68 - HG LEU 368 far 0 83 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 4.14 A increased from 3.89 A): 2 out of 4 assignments used, quality = 0.90: H GLY 39 + QG PRO 38 OK 84 85 100 99 2.6-3.1 640/2.0=73, 4.8=66, 646/1526=29, ~1503=25...(10) H CYS 69 + HG LEU 68 OK 38 97 40 98 4.1-5.6 2535/2.1=72, 987/3.0=62, 959/5.0=43, 5.6=40...(10) H CYS 69 - QG PRO 38 far 0 98 0 - 8.3-11.7 H CYS 69 - HG LEU 368 far 0 97 0 - 9.6-15.9 Violated in 0 structures by 0.00 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 3.4-4.9 306/2.1=95, 301/3.1=82, 2.4/2508=74, 2523/3.1=66...(21) QD PHE 47 - QD2 LEU 368 far 0 100 0 - 5.9-13.2 Violated in 1 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 1 out of 7 assignments used, quality = 0.21: H GLU 67 + QD2 LEU 68 OK 21 76 28 99 4.2-6.1 4.6/970=52, 956=48, 5.8/809=42, 5.2/2457=36...(13) QE PHE 47 - QD2 LEU 68 far 0 100 0 - 5.2-6.6 QE PHE 47 - QD2 LEU 368 far 0 100 0 - 5.3-13.0 H TRP 72 - QD2 LEU 68 far 0 85 0 - 5.4-7.8 HZ2 TRP 72 - QD2 LEU 368 far 0 100 0 - 6.4-17.2 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 7.2-10.9 H GLU 67 - QD2 LEU 368 far 0 76 0 - 7.3-14.8 Violated in 20 structures by 1.20 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 4.4-5.8 3.4/2505=98, 397/2533=69, 1653/1633=59, 662/2508=55...(9) H ARG 46 - QD2 LEU 368 far 0 89 0 - 7.6-19.5 H LEU 87 - QD2 LEU 368 far 0 98 0 - 9.8-15.4 H LEU 87 - QD2 LEU 68 far 0 98 0 - 9.9-11.4 Violated in 5 structures by 0.05 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 3.3-4.8 4.0/2505=78, 3.0/2487=69, 4.1/2508=54, ~2486=53...(11) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.7-9.4 H PHE 47 - QD2 LEU 368 far 0 90 0 - 7.6-17.7 H ALA 95 - QD2 LEU 68 far 0 83 0 - 8.6-14.3 HE21 GLN 64 - QD2 LEU 368 far 0 87 0 - 9.6-17.9 Violated in 1 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 2.1-4.0 970=85, 2.9/809=75, 971/2.1=62, 2528/2.1=54...(10) H LEU 68 - QD2 LEU 368 far 0 85 0 - 9.2-14.2 H LEU 89 - QD2 LEU 68 far 0 73 0 - 9.7-11.5 Violated in 1 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.43: H CYS 69 + QD2 LEU 68 OK 43 83 53 99 4.1-4.9 3.6/809=63, 4.7=53, 959/970=48, 987/3.1=44...(14) HE ARG 44 - QD2 LEU 368 far 2 73 3 - 4.3-19.7 H LEU 65 - QD2 LEU 68 far 0 83 0 - 5.2-6.6 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 7.1-10.9 H LEU 65 - QD2 LEU 368 far 0 83 0 - 9.6-14.8 H CYS 69 - QD2 LEU 368 far 0 83 0 - 9.9-13.3 Violated in 20 structures by 0.81 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 5.50 A increased from 4.44 A): 2 out of 3 assignments used, quality = 0.93: HB2 TRP 72 + HA CYS 69 OK 81 81 100 100 2.9-5.6 1.8/2553=95, 4.2/123=77, 3.9/247=73, 2638=73...(7) HB2 PHE 47 + HA CYS 69 OK 63 65 98 99 2.6-5.9 ~200=59, ~2542=52, ~2547=50, ~96=48...(8) HB2 TRP 72 - HA CYS 369 far 0 81 0 - 9.3-16.5 Violated in 0 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 5 63 8 - 3.4-6.6 HD1 TRP 72 + HA CYS 369 far 0 63 0 - 8.5-16.0 Violated in 20 structures by 1.74 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.60 A increased from 4.33 A): 2 out of 8 assignments used, quality = 1.00: H TRP 72 + HA CYS 69 OK 94 95 100 100 3.4-4.6 247=94, 228/2553=54, 5.7/123=39, 3.9/2638=38...(9) QE PHE 47 + HA CYS 69 OK 92 97 95 100 3.0-4.9 311/3.0=70, 91/2.9=69, 2.2/285=49, ~200=44...(15) HZ2 TRP 72 - HA CYS 69 poor 20 99 20 - 2.5-6.6 HZ2 TRP 72 - HA CYS 369 far 5 99 5 - 4.8-14.9 H GLU 67 - HA CYS 369 far 2 60 3 - 5.1-16.2 H GLU 67 - HA CYS 69 far 0 60 0 - 5.8-7.2 QE PHE 47 - HA CYS 369 far 0 97 0 - 7.4-12.1 H TRP 72 - HA CYS 369 far 0 95 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.99: H LEU 73 + HA CYS 69 OK 94 99 98 97 3.3-4.5 4.0/2555=56, 315/247=53, 750/2553=48, 319/5.3=37...(8) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.3-3.6 3.5=100 H ARG 70 - HA CYS 369 far 0 78 0 - 6.7-14.1 H GLU 41 - HA CYS 69 far 0 81 0 - 7.6-10.1 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 5 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.9 2.9=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.9-8.8 H CYS 69 - HA CYS 369 far 0 97 0 - 8.3-13.1 H LEU 65 - HA CYS 369 far 0 57 0 - 9.2-15.2 H GLY 39 - HA CYS 69 far 0 83 0 - 9.9-12.6 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 11 assignments used, quality = 0.98: HA ARG 66 + HB3 CYS 69 OK 98 99 100 99 2.2-4.9 2546/1.8=81, 8158/986=60, 8234/2557=54, 2446/6.6=19...(11) HA ARG 66 - HB3 CYS 369 far 15 99 15 - 5.1-12.1 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.2-9.4 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 6.9-10.3 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 7.2-12.2 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.4-9.6 HA LEU 62 - HB3 CYS 369 far 0 71 0 - 7.8-13.0 HA ARG 48 - HB3 CYS 369 far 0 63 0 - 8.7-16.4 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 8.8-11.8 HA LYS 80 - HB3 CYS 369 far 0 90 0 - 9.2-15.8 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 9.9-15.4 Violated in 2 structures by 0.00 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 1.7-5.2 2.2/311=85, 2547/1.8=75, 96/986=52, 3165/2557=49...(15) QD PHE 47 - HB3 CYS 369 far 0 92 0 - 7.6-11.8 Violated in 1 structures by 0.01 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 1.6-3.8 4.7=94, 194/986=68, 2551/1.8=59, 991/8275=54...(14) H ARG 70 - HB3 CYS 369 far 0 100 0 - 6.6-12.8 H GLU 41 - HB3 CYS 69 far 0 99 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.5 986=99, 984/1.8=80, 194/2544=41, 91/311=38...(12) H CYS 69 - HB3 CYS 369 far 0 100 0 - 7.4-11.8 Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 11 assignments used, quality = 0.92: HA ARG 66 + HB2 CYS 69 OK 92 99 95 98 2.4-4.7 2541/1.8=79, 8158/4.0=59, 8234/2561=47, 2446/6.6=18...(9) HA ARG 66 - HB2 CYS 369 far 12 99 13 - 4.9-11.5 HA LYS 80 - HB2 CYS 69 far 2 90 3 - 5.5-9.5 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 5.6-11.1 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 7.0-10.2 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.7-9.9 HA LEU 62 - HB2 CYS 369 far 0 71 0 - 8.5-13.1 HA LYS 80 - HB2 CYS 369 far 0 90 0 - 8.6-14.4 HA GLU 81 - HB2 CYS 369 far 0 65 0 - 9.1-14.4 HA ARG 48 - HB2 CYS 369 far 0 63 0 - 9.2-16.5 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 5.26 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 2.4-5.3 2542/1.8=83, ~311=74, 2.2/312=59, 96/4.0=57...(14) QD PHE 47 - HB2 CYS 369 far 0 99 0 - 7.3-10.8 Violated in 1 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 2 out of 8 assignments used, quality = 0.95: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 1.5-4.5 311=83, 2.2/2542=65, 91/986=56, ~2547=46...(15) HH2 TRP 72 + HB3 CYS 69 OK 52 96 80 69 2.6-5.8 ~213=42, 200/1.8=34, 205/2560=16, 205/2560=2 H GLU 67 - HB3 CYS 369 far 15 100 15 - 4.2-14.6 H GLU 67 - HB3 CYS 69 far 15 100 15 - 4.9-6.9 HZ2 TRP 72 - HB3 CYS 69 poor 14 81 38 47 1.9-7.3 ~200=24, ~2550=22, 193/2559=6, 3095/2560=6 HH2 TRP 72 - HB3 CYS 369 far 10 96 10 - 3.0-13.1 HZ2 TRP 72 - HB3 CYS 369 far 8 81 10 - 2.7-14.0 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 6.2-11.1 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 = 0.97: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.7-4.6 311/1.8=80, 2.2/2547=62, 312=58, 91/2552=53...(14) HH2 TRP 72 + HB2 CYS 69 OK 70 96 93 80 2.6-5.6 ~213=43, 200=39, 2549/1.8=27, 205/2563=12...(6) HZ2 TRP 72 - HB2 CYS 69 poor 18 81 23 - 3.5-6.8 H GLU 67 - HB2 CYS 69 far 7 100 8 - 4.7-6.8 H GLU 67 - HB2 CYS 369 far 5 100 5 - 4.7-14.0 HZ2 TRP 72 - HB2 CYS 369 lone 3 81 35 11 3.8-13.2 195/4.7=6, 186=2, 2.5/200=2 HH2 TRP 72 - HB2 CYS 369 lone 2 96 25 9 3.6-12.2 200=2, 2.5/186=2, 205/3002=2, 205/2563=1 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 6.0-10.2 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 1.6-3.8 4.7=84, 2544/1.8=72, 194/4.0=60, 991/2564=41...(14) H LEU 73 + HB2 CYS 69 OK 37 63 85 69 3.7-5.1 4.0/2564=48, 2539/3.0=23, 319/6.0=19, 8321/3002=6 H ARG 70 - HB2 CYS 369 far 0 100 0 - 5.8-11.8 H GLU 41 - HB2 CYS 69 far 0 100 0 - 8.7-12.2 H LEU 73 - HB2 CYS 369 far 0 63 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.6 984=96, 986/1.8=85, 198/4.7=40, 8158/2546=29...(11) H CYS 69 - HB2 CYS 369 far 0 100 0 - 6.6-11.1 Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.92: HB3 TRP 72 + HA CYS 69 OK 92 97 95 100 2.5-4.5 2637=85, 124/123=65, 228/247=62, 1.8/2638=54...(9) HD3 ARG 78 - HA CYS 69 far 0 100 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 4 assignments used, quality = 0.92: QG2 VAL 88 + HA CYS 69 OK 75 100 75 100 4.7-6.2 8235/2.9=93, 2557/3.0=64, 2561/3.0=56, 992/3.5=41...(10) ?HB3 LEU 73 + HA CYS 69 OK 67 99 100 68 3.5-5.4 2561/3.0=36, 992/3.5=32, 2557/3.0=25 QG2 VAL 88 - HA CYS 369 far 0 100 0 - 6.3-11.4 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 = 0.65: ?HB3 LEU 73 + HA CYS 69 OK 65 100 65 100 3.5-5.4 8275/3.0=86, 2564/3.0=75, 991/3.5=69, 208/123=52...(8) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 6.3-8.4 QG1 VAL 88 - HA CYS 369 far 0 68 0 - 7.8-11.5 Violated in 17 structures by 0.58 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 = 0.97: ?HB3 LEU 73 + HA CYS 69 OK 87 96 100 90 3.5-5.4 209/123=39, 2636/2638=35, 216/213=29, 2634/2553=24...(8) QD1 LEU 87 + HA CYS 69 OK 59 81 85 86 1.9-6.1 2560/3.0=28, 216/213=26, 3094/123=25, 2563/3.0=22...(11) QD1 LEU 84 + HA CYS 69 OK 49 81 63 98 3.9-6.8 8321/3.5=53, 2996/5.3=49, ~3005=34, 2573/4.6=32...(13) QD1 LEU 87 - HA CYS 369 far 8 81 10 - 4.9-8.9 QD1 LEU 65 - HA CYS 69 far 2 99 3 - 5.7-8.5 QD1 LEU 84 - HA CYS 369 far 2 81 3 - 5.8-11.0 QD1 LEU 65 - HA CYS 369 far 0 99 0 - 8.9-10.9 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.98: QG2 VAL 88 + HB3 CYS 69 OK 97 100 98 99 2.8-4.1 8235/4.0=56, 2561/1.8=50, 8234/2541=47, 316/311=43...(11) ?HB3 LEU 73 + HB3 CYS 69 OK 34 99 53 65 3.3-5.8 2561/1.8=34, 2554/3.0=32, 992/2544=21 QG2 VAL 88 - HB3 CYS 369 far 0 100 0 - 5.1-9.8 Violated in 1 structures by 0.01 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 5.42 A increased from 4.33 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 CYS 69 OK 100 100 100 100 3.3-5.8 2564/1.8=100, 2555/3.0=99, 991/2544=87, 1904/6.0=27...(7) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 8.7-14.5 Violated in 3 structures by 0.04 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 3 out of 10 assignments used, quality = 0.95: QD1 LEU 87 + HB3 CYS 69 OK 82 100 95 86 1.7-4.9 5.0/1116=37, 2563/1.8=28, 6.6/2557=22, 2431/2541=20...(12) QD1 LEU 84 + HB3 CYS 69 OK 61 100 65 94 3.0-6.0 8321/2544=44, 2996/6.0=38, 3002/1.8=32, ~3005=32...(11) ?HB3 LEU 73 + HB3 CYS 69 OK 34 95 68 53 3.3-5.8 2556/3.0=29, 2563/1.8=20, 990/2544=11, 205/2549=6 QD1 LEU 65 - HB3 CYS 69 far 7 97 8 - 4.2-6.8 QD1 LEU 84 - HB3 CYS 369 far 5 100 5 - 4.8-10.0 QD1 LEU 87 - HB3 CYS 369 lone 3 100 23 11 3.9-7.5 3098/1116=5, 990/4.7=2, 2563/1.8=2 QD1 LEU 65 - HB3 CYS 369 far 0 97 0 - 7.3-9.8 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.1-12.0 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.95: QG2 VAL 88 + HB2 CYS 69 OK 90 100 93 97 2.9-4.9 2557/1.8=55, 8235/4.0=54, 8234/2546=46, 3165/2547=33...(9) ?HB3 LEU 73 + HB2 CYS 69 OK 51 99 88 59 2.7-5.0 2554/3.0=32, 2557/1.8=24, 992/4.7=20 QG2 VAL 88 - HB2 CYS 369 far 0 100 0 - 5.6-9.5 Violated in 1 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 5.42 A increased from 4.33 A): 2 out of 5 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 CYS 69 OK 100 100 100 100 3.3-5.8 2564/1.8=100, 2555/3.0=99, 991/2544=86, 1904/6.0=21...(7) QG1 VAL 88 + HB3 CYS 69 OK 50 68 75 99 4.3-6.4 2.1/2557=71, 4.0/1116=61, ~2561=50, 2761/2542=28...(8) QG1 VAL 88 - HB3 CYS 369 far 0 68 0 - 6.1-9.7 QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 8.7-14.5 Violated in 0 structures by 0.00 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 3 out of 10 assignments used, quality = 0.99: QD1 LEU 84 + HB2 CYS 69 OK 91 100 95 96 2.3-5.3 8321/4.7=43, 2996/6.0=38, 3002=37, 2.3/3005=30...(13) QD1 LEU 87 + HB2 CYS 69 OK 81 100 100 81 1.7-4.0 2560/1.8=36, 2431/2546=20, 6.6/2561=19, 3117/3005=17...(10) ?HB3 LEU 73 + HB2 CYS 69 OK 48 95 95 53 2.7-5.0 2556/3.0=29, 2560/1.8=18, 990/4.7=10, 205/200=8 QD1 LEU 87 - HB2 CYS 369 lone 7 100 38 18 2.7-7.1 3117/3005=10, 990/4.7=2, 3095/200=2, 2560/1.8=1 QD1 LEU 65 - HB2 CYS 69 far 5 97 5 - 4.6-7.2 QD1 LEU 84 - HB2 CYS 369 far 0 100 0 - 5.5-8.9 QD1 LEU 65 - HB2 CYS 369 far 0 97 0 - 7.5-10.2 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.0-11.7 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 8.6-10.6 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 5 assignments used, quality = 0.95: ?HB3 LEU 73 + HB2 CYS 69 OK 95 100 95 100 2.7-5.0 8275/1.8=100, 2555/3.0=94, 991/4.7=71, 1904/6.0=15...(7) QG1 VAL 88 - HB2 CYS 69 far 7 68 10 - 5.1-6.6 QG1 VAL 88 - HB2 CYS 369 far 0 68 0 - 6.3-9.6 QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 9.8-14.7 Violated in 5 structures by 0.12 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 3.1-4.8 5.2=100 HA ARG 70 - HD3 ARG 370 far 5 99 5 - 3.2-14.1 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 10 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 ARG 44 - HD3 ARG 370 far 2 68 3 - 3.0-23.0 HG3 ARG 70 - HD3 ARG 370 far 0 100 0 - 5.0-13.7 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 6.4-9.7 HB3 ARG 78 - HD3 ARG 370 far 0 100 0 - 7.2-19.2 HB3 LEU 68 - HD3 ARG 370 far 0 95 0 - 7.7-19.3 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 7.8-10.6 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 87 - HD3 ARG 370 far 17 100 18 - 1.4-13.0 QD1 LEU 84 - HD3 ARG 70 far 10 100 10 - 3.7-6.0 ?HB3 LEU 73 - HD3 ARG 370 poor 8 95 23 37 4.3-17.9 2572/2.9=23, 2573/3.2=18 QD1 LEU 84 - HD3 ARG 370 far 5 100 5 - 1.1-11.4 QD1 LEU 87 - HD3 ARG 70 far 5 100 5 - 2.8-9.4 QD1 LEU 65 - HD3 ARG 370 far 0 97 0 - 6.3-15.3 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 6.7-11.0 QD2 LEU 45 - HD3 ARG 370 far 0 93 0 - 7.5-23.4 QD2 LEU 45 - HD3 ARG 70 far 0 93 0 - 9.0-14.7 Violated in 18 structures by 0.76 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 14 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 70 - HD3 ARG 370 far 5 100 5 - 3.6-13.6 QB LEU 84 - HD3 ARG 370 far 5 97 5 - 3.7-12.4 QE MET 83 - HD3 ARG 370 far 2 63 3 - 3.7-13.1 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 4.1-11.6 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 4.1-7.6 QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.0-8.2 HB2 LEU 45 - HD3 ARG 370 far 0 97 0 - 6.3-26.7 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 6.9-15.5 HB2 LEU 86 - HD3 ARG 370 far 0 85 0 - 9.0-21.1 HG2 ARG 78 - HD3 ARG 370 far 0 76 0 - 9.1-20.3 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 9.3-15.6 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.0-3.2 3.2=100 QB ARG 70 - HD3 ARG 370 far 2 100 3 - 2.7-12.0 QG PRO 75 - HD3 ARG 370 far 0 100 0 - 4.6-14.2 QG PRO 75 - HD3 ARG 70 far 0 100 0 - 4.6-7.3 QB GLU 76 - HD3 ARG 370 far 0 99 0 - 6.5-13.7 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 7.1-10.9 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 8.1-18.6 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 8.5-13.5 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 87 + HD2 ARG 370 far 12 100 13 - 2.6-13.5 QD1 LEU 84 + HD2 ARG 70 far 12 100 13 - 3.1-5.9 QD1 LEU 87 + HD2 ARG 70 far 5 100 5 - 1.8-9.8 QD1 LEU 84 + HD2 ARG 370 far 5 100 5 - 2.4-11.5 ?HB3 LEU 73 + HD2 ARG 370 far 5 95 5 - 3.6-17.9 QD1 LEU 65 + HD2 ARG 70 far 0 97 0 - 6.9-11.7 QD1 LEU 65 + HD2 ARG 370 far 0 97 0 - 7.3-16.1 QD2 LEU 45 + HD2 ARG 370 far 0 93 0 - 7.8-23.8 QD2 LEU 45 + HD2 ARG 70 far 0 93 0 - 8.8-15.1 Violated in 19 structures by 0.65 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 9 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 370 far 1 58 3 - 3.6-17.9 HG3 ARG 70 - HD2 ARG 370 far 0 100 0 - 4.0-14.2 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.1-10.1 HB3 ARG 78 - HD2 ARG 370 far 0 100 0 - 6.8-18.7 HB3 LEU 68 - HD2 ARG 370 far 0 87 0 - 8.5-19.8 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.6-12.0 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 4.87 A increased from 3.90 A): 2 out of 9 assignments used, quality = 0.93: QD1 LEU 84 + HG3 ARG 70 OK 89 89 100 100 3.7-5.2 2574/1.8=92, 2996/3.9=76, 8315/2678=70, 3006/2682=61...(11) ?HB3 LEU 73 + HG3 ARG 370 OK 35 82 45 94 2.4-18.2 2567/2.9=92, 2573/2.5=19, 2683/2682=6, 1003/2604=1 QD1 LEU 87 - HG3 ARG 70 far 11 89 13 - 4.2-9.4 QD1 LEU 87 - HG3 ARG 370 lone 5 89 45 12 2.2-13.1 2680/2678=6, 990/5.0=3, 2573/2.5=2 QD1 LEU 84 - HG3 ARG 370 lone 0 89 23 1 1.4-11.4 QD1 LEU 65 - HG3 ARG 370 far 0 85 0 - 7.3-16.0 QD2 LEU 45 - HG3 ARG 370 far 0 80 0 - 7.8-24.4 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 8.3-11.5 Violated in 3 structures by 0.02 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 4.19 A increased from 3.94 A): 2 out of 11 assignments used, quality = 0.98: QD1 LEU 84 + QB ARG 70 OK 97 100 98 100 2.7-4.5 2996/2.5=81, 2574/2.5=65, 8321/3.3=52, 2572/2.5=37...(13) ?HB3 LEU 73 + QB ARG 370 OK 29 95 38 82 3.0-14.8 2567/3.2=77, 2572/2.5=21 QD1 LEU 87 - QB ARG 70 poor 17 100 43 41 3.0-7.0 990/3.3=12, 2560/6.3=11, 2563/6.3=9, 277/4.0=9 QD1 LEU 84 - QB ARG 370 far 5 100 5 - 1.7-9.0 QD1 LEU 87 - QB ARG 370 lone 4 100 48 8 1.5-10.2 990/3.3=3, 2680/1010=2, 2572/2.5=2 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 6.4-9.0 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 7.1-12.6 QD2 LEU 45 - QB ARG 370 far 0 93 0 - 7.7-20.3 QD2 LEU 45 - QB ARG 70 far 0 93 0 - 9.3-12.5 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 9.6-12.3 Violated in 4 structures by 0.07 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 4.26 A increased from 3.58 A): 1 out of 10 assignments used, quality = 0.75: QD1 LEU 84 + HG2 ARG 70 OK 75 77 100 97 3.5-4.5 2996/3.9=62, 2573/2.5=45, 2572/1.8=42, 8321/2607=39...(10) QD1 LEU 87 - HG2 ARG 370 poor 19 77 25 - 1.8-12.6 ?HB3 LEU 73 - HG2 ARG 370 poor 17 70 25 - 3.8-17.0 QD1 LEU 87 - HG2 ARG 70 far 12 77 15 - 3.4-8.8 QD1 LEU 84 - HG2 ARG 370 far 4 77 5 - 2.8-10.5 QD1 LEU 65 - HG2 ARG 370 far 0 73 0 - 7.1-15.7 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 8.2-11.7 QD2 LEU 45 - HG2 ARG 370 far 0 68 0 - 9.2-23.6 QD2 LEU 45 - HG2 ARG 70 far 0 68 0 - 9.5-14.8 Violated in 4 structures by 0.03 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 14 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HG2 ARG 370 far 2 77 3 - 3.1-13.1 HB2 ARG 44 - HG2 ARG 370 far 0 54 0 - 4.5-22.6 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 4.5-9.4 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 5.7-10.3 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 7.6-15.0 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 7.8-10.4 HB3 ARG 78 - HG2 ARG 370 far 0 77 0 - 8.1-17.4 HB3 LEU 68 - HG2 ARG 370 far 0 74 0 - 9.2-19.7 QB ALA 63 - HG2 ARG 370 far 0 48 0 - 9.3-14.0 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.5-12.1 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 9.7-12.7 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 1.9-3.2 3.2=100 QG PRO 75 - HD2 ARG 70 far 15 100 15 - 3.3-7.1 QB ARG 70 - HD2 ARG 370 far 2 100 3 - 1.9-12.5 QG PRO 75 - HD2 ARG 370 far 0 100 0 - 4.2-14.3 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 6.1-10.2 QB GLU 76 - HD2 ARG 370 far 0 99 0 - 6.7-13.3 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 7.5-14.2 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 8.9-18.6 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 14 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 ARG 70 - HD2 ARG 370 far 5 100 5 - 2.6-14.0 QD LYS 80 - HD2 ARG 70 far 5 100 5 - 2.8-11.9 QE MET 83 - HD2 ARG 370 far 2 63 3 - 3.3-12.8 QE MET 83 - HD2 ARG 70 far 2 63 3 - 3.8-8.0 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 4.3-7.6 QB LEU 84 - HD2 ARG 370 far 0 97 0 - 5.1-12.7 HB2 LEU 45 - HD2 ARG 370 far 0 97 0 - 7.0-27.0 QD LYS 80 - HD2 ARG 370 far 0 100 0 - 7.4-16.0 HG2 ARG 78 - HD2 ARG 370 far 0 76 0 - 8.4-19.7 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 8.9-14.8 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 9.7-21.4 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 3.1-4.6 5.2=96, 1193/3.0=87, 213/3.0=68, 3.6/274=57...(15) HA ARG 70 - HD2 ARG 370 far 5 99 5 - 2.6-14.1 Violated in 0 structures by 0.00 A. Peak 2579 from c13no.peaks (1.75, 1.53, 28.98 ppm; 3.03 A): 1 out of 13 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QD LYS 80 - HG3 ARG 70 far 13 89 15 - 2.1-10.5 ?HB3 LEU 73 - HG3 ARG 370 poor 5 23 23 - 2.4-18.2 HG2 ARG 70 - HG3 ARG 370 far 2 90 3 - 3.1-13.1 QB LEU 84 - HG3 ARG 370 far 0 85 0 - 4.1-12.1 QE MET 83 - HG3 ARG 370 far 0 51 0 - 4.2-12.9 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.0-7.6 QE MET 83 - HG3 ARG 70 far 0 51 0 - 5.4-7.1 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 5.8-13.6 HB2 LEU 45 - HG3 ARG 370 far 0 85 0 - 7.1-27.5 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 8.3-20.7 HG2 ARG 78 - HG3 ARG 370 far 0 63 0 - 9.1-20.1 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 2 out of 10 assignments used, quality = 0.91: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.2 2.5=100 QG PRO 75 + HG3 ARG 70 OK 28 90 38 84 3.0-5.3 2.2/2678=41, 2.2/2682=37, ~2585=17, 6.1/2604=13...(9) QG PRO 75 - HG3 ARG 370 far 5 90 5 - 2.0-11.9 QB ARG 70 - HG3 ARG 370 far 2 87 3 - 3.7-12.0 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 5.9-8.6 QB GLU 76 - HG3 ARG 370 far 0 89 0 - 6.2-12.1 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 6.8-14.4 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 8.9-12.9 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 8.9-17.7 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 9.6-17.0 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 17 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.4-2.5 2.5=100 QD LYS 80 - QB ARG 70 far 5 100 5 - 2.6-9.8 HG2 ARG 70 - QB ARG 370 far 2 100 3 - 3.2-11.0 ?HB3 LEU 73 - QB ARG 370 far 2 29 8 - 3.0-14.8 QB LEU 84 - QB ARG 70 far 0 97 0 - 3.3-6.3 QB LEU 84 - QB ARG 370 far 0 97 0 - 3.4-9.4 QE MET 83 - QB ARG 370 far 0 63 0 - 4.1-10.7 QE MET 83 - QB ARG 70 far 0 63 0 - 4.6-6.4 QD LYS 80 - QB ARG 370 far 0 100 0 - 5.4-12.8 HB2 LEU 45 - QB ARG 370 far 0 97 0 - 6.7-22.8 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 7.3-16.9 HG2 ARG 78 - QB ARG 370 far 0 76 0 - 8.8-17.1 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 9.5-12.2 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.6-12.3 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 9.6-13.9 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 10.0-13.0 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 3.3-4.9 2078/2.5=88, 2081/1.8=86, 818/815=66, 5.2/1709=53...(19) ?HB3 LEU 73 - QB ARG 70 poor 8 88 30 30 4.9-6.6 1905/2.5=15, 998/995=9, 1907/8.9=5, 3169/2573=4 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 6.7-16.5 QG2 THR 56 - HB2 GLU 353 far 0 77 0 - 7.5-15.9 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 7.9-12.6 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.9-11.9 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 3 out of 8 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.2 3.2=100 HD3 PRO 75 + QB ARG 70 OK 65 97 68 99 2.9-4.8 2688/2.5=55, 2678/2.5=46, 1010=37, ~2682=31...(13) HD2 ARG 44 + QB ARG 370 OK 23 92 30 83 1.9-20.2 1819=56, ~654=22, ~2598=18, ~2600=18...(9) QD ARG 74 - QB ARG 70 poor 11 65 33 50 1.5-6.5 ~2655=32, 5.1/2098=11, 5.9/1010=9, 5.9/2685=6 HD3 PRO 75 - QB ARG 370 far 5 97 5 - 2.4-10.9 HD3 ARG 70 - QB ARG 370 far 2 100 3 - 2.7-12.0 QD ARG 74 - QB ARG 370 far 0 65 0 - 7.0-13.3 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 8.0-11.9 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 1.9-3.2 3.2=100 HA LEU 73 - QB ARG 370 far 7 100 8 - 3.9-15.6 HD2 ARG 70 - QB ARG 370 far 2 100 3 - 1.9-12.5 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.4-7.3 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 6.5-9.2 QD ARG 46 - QB ARG 70 far 0 73 0 - 6.8-11.2 QD ARG 124 - HB2 GLU 53 far 0 83 0 - 8.4-18.4 QD ARG 46 - QB ARG 370 far 0 73 0 - 8.7-20.0 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 8 assignments used, quality = 0.91: 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 67 76 90 97 1.6-4.5 2678/1.8=49, 8315/2574=45, 2688/1193=39, ~2682=34...(11) QD ARG 74 - HG2 ARG 70 poor 7 54 50 27 1.6-6.6 5.1/2608=24, 2583/2.5=3 HD3 PRO 75 - HG2 ARG 370 far 4 76 5 - 1.6-12.5 HD3 ARG 70 - HG2 ARG 370 far 4 74 5 - 3.6-13.6 HD2 ARG 44 - HG2 ARG 370 far 2 73 3 - 4.1-23.7 QD ARG 74 - HG2 ARG 370 far 0 54 0 - 6.7-14.7 HD2 ARG 44 - HG2 ARG 70 far 0 73 0 - 9.2-13.7 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 2.2-2.9 3.0=100 HA LEU 73 - HG2 ARG 370 far 14 78 18 - 3.8-17.6 HD2 ARG 70 - HG2 ARG 370 far 4 75 5 - 2.6-14.0 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.2-7.6 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 8.3-13.1 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 7 assignments used, quality = 0.94: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-2.9 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 60 89 70 96 2.5-4.7 2678=48, 1.8/2682=41, 2688/3.9=37, 2585/1.8=32...(11) QD ARG 74 - HG3 ARG 70 poor 18 65 28 - 1.6-7.4 HD2 ARG 44 - HG3 ARG 370 far 13 85 15 - 3.1-24.6 HD3 PRO 75 - HG3 ARG 370 far 4 89 5 - 1.9-12.4 HD3 ARG 70 - HG3 ARG 370 far 0 86 0 - 5.0-13.7 QD ARG 74 - HG3 ARG 370 far 0 65 0 - 5.9-16.0 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 2.2-3.0 3.0=100 HA LEU 73 - HG3 ARG 370 lone 5 89 30 19 2.5-18.9 2.9/2572=9, ~2573=4, 2648/1.8=4, 3.0/2603=2 HD2 ARG 70 - HG3 ARG 370 far 2 90 3 - 4.0-14.2 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 7.3-9.0 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 8.2-13.6 QD ARG 46 - HG3 ARG 370 far 0 60 0 - 9.4-24.1 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 3.2-3.8 3.9=100 HA ARG 70 - HG3 ARG 370 far 2 90 3 - 3.2-14.8 Violated in 0 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 8 assignments used, quality = 0.91: HA GLN 71 + HD3 ARG 70 OK 77 89 88 100 2.5-7.0 2.9/273=73, ~274=60, ~276=51, 2592/1.8=47...(11) HD2 PRO 75 + HD3 ARG 70 OK 60 100 60 100 4.2-7.3 2682/3.0=76, ~2678=58, 2687/5.2=50, 4.8/2605=48...(11) HD2 PRO 75 - HD3 ARG 370 far 5 100 5 - 5.2-14.5 HA GLN 71 - HD3 ARG 370 far 0 89 0 - 7.7-16.0 HB3 SER 79 - HD3 ARG 370 far 0 100 0 - 8.7-19.7 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 8.8-15.2 HA GLN 91 - HD3 ARG 370 far 0 68 0 - 8.8-23.2 HA ARG 46 - HD3 ARG 370 far 0 92 0 - 9.8-25.6 Violated in 2 structures by 0.10 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.89 A increased from 4.60 A): 1 out of 7 assignments used, quality = 0.99: HA GLU 67 + HD3 ARG 70 OK 99 100 100 99 2.3-5.0 2593/1.8=91, 2596/3.0=56, 196/2597=49, 220/273=39...(7) HA GLU 67 - HD3 ARG 370 far 0 100 0 - 7.3-15.3 HA3 GLY 39 - HD3 ARG 370 far 0 100 0 - 8.2-25.6 HA LEU 86 - HD3 ARG 370 far 0 76 0 - 8.8-20.5 HA GLU 76 - HD3 ARG 370 far 0 83 0 - 9.0-16.2 HA GLU 76 - HD3 ARG 70 far 0 83 0 - 9.3-12.7 HA3 GLY 39 - HD3 ARG 70 far 0 100 0 - 9.7-15.2 Violated in 2 structures by 0.01 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 7 assignments used, quality = 0.89: HA GLN 71 + HD2 ARG 70 OK 68 81 85 99 2.0-7.4 2.9/274=54, ~273=44, ~276=37, 5.4/2578=36...(13) HD2 PRO 75 + HD2 ARG 70 OK 67 100 68 99 3.9-6.7 2682/3.0=61, ~2678=45, 2687/2578=39, 2706/2606=38...(14) HD2 PRO 75 - HD2 ARG 370 far 5 100 5 - 3.9-14.8 HA GLN 71 - HD2 ARG 370 far 0 81 0 - 7.0-15.8 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 7.4-15.6 HA ARG 46 - HD2 ARG 370 far 0 85 0 - 9.4-26.2 HB3 SER 79 - HD2 ARG 370 far 0 100 0 - 9.5-19.3 Violated in 2 structures by 0.08 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 8 assignments used, quality = 0.25: HA GLU 67 + HD2 ARG 70 OK 25 100 28 91 1.9-6.3 2591/1.8=62, 2596/3.0=43, 196/6.1=27, 220/274=25...(6) HA GLU 67 - HD2 ARG 370 far 0 100 0 - 6.4-15.7 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 7.9-12.2 HA3 GLY 39 - HD2 ARG 70 far 0 99 0 - 8.1-15.1 HA GLU 76 - HD2 ARG 370 far 0 73 0 - 8.4-16.3 HA3 GLY 39 - HD2 ARG 370 far 0 99 0 - 8.7-25.4 HA LEU 86 - HD2 ARG 370 far 0 65 0 - 9.8-21.0 HA LEU 86 - HD2 ARG 70 far 0 65 0 - 9.8-15.2 Violated in 18 structures by 1.09 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 = 0.94: HD2 PRO 75 + HG3 ARG 70 OK 89 89 100 100 2.5-4.9 2682=100, 1.8/2678=85, 2687/3.9=54, 3006/2572=41...(12) HA GLN 71 + HG3 ARG 70 OK 44 56 80 99 3.1-6.4 ~276=52, ~285=51, 5.4/213=39, ~274=39...(11) HD2 PRO 75 - HG3 ARG 370 far 4 89 5 - 3.4-12.6 HA GLN 71 - HG3 ARG 370 far 0 56 0 - 7.5-17.3 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 8.6-13.8 HB3 SER 79 - HG3 ARG 370 far 0 87 0 - 9.0-18.6 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 5.50 A increased from 4.93 A): 1 out of 7 assignments used, quality = 0.86: HA GLU 67 + HG3 ARG 70 OK 86 89 98 100 1.9-6.1 2593/3.0=88, 2591/3.0=79, 196/4.9=58, 2481/5.0=47...(7) HA GLU 76 - HG3 ARG 370 far 0 60 0 - 6.9-14.4 HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.7-10.3 HA GLU 67 - HG3 ARG 370 far 0 89 0 - 8.8-14.5 HA3 GLY 39 - HG3 ARG 370 far 0 88 0 - 9.3-26.5 HA LEU 86 - HG3 ARG 370 far 0 53 0 - 9.5-20.3 HA3 GLY 39 - HG3 ARG 70 far 0 88 0 - 9.6-15.5 Violated in 6 structures by 0.11 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 5 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.3-4.7 989/3.2=92, 2607/3.0=75, 222/273=61, 2599/1.8=59...(14) H LEU 73 - HD3 ARG 370 far 6 60 10 - 4.5-17.0 H ARG 70 - HD3 ARG 370 far 5 100 5 - 3.6-13.9 H LEU 73 - HD3 ARG 70 far 3 60 5 - 5.3-7.5 H GLU 41 - HD3 ARG 370 far 3 100 3 - 5.2-25.0 Violated in 3 structures by 0.03 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 1 out of 5 assignments used, quality = 0.33: HE ARG 44 + HD3 ARG 370 OK 33 89 38 98 1.7-24.0 2600/1.8=80, 654/2.9=65, ~1819=48, ~1799=19...(10) H ARG 66 - HD3 ARG 70 far 3 68 5 - 5.3-8.8 H ARG 66 - HD3 ARG 370 far 0 68 0 - 7.4-15.2 H LEU 65 - HD3 ARG 70 far 0 81 0 - 7.8-11.0 HE ARG 44 - HD3 ARG 70 far 0 89 0 - 8.3-15.1 Violated in 20 structures by 17.60 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 5.10 A increased from 4.80 A): 2 out of 6 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.5-5.3 989/3.2=92, 2597/1.8=81, 2607/3.0=73, 3.0/2578=69...(14) H LEU 73 + HD2 ARG 70 OK 31 76 48 87 4.5-7.0 4.6/2606=47, 319/5.2=40, 7.9/274=21, 6.4/2592=19...(9) H ARG 70 - HD2 ARG 370 far 5 99 5 - 3.9-14.2 H LEU 73 - HD2 ARG 370 far 4 76 5 - 4.5-17.0 H GLU 41 - HD2 ARG 370 far 0 99 0 - 6.1-25.0 H GLU 41 - HD2 ARG 70 far 0 99 0 - 9.1-14.0 Violated in 1 structures by 0.00 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.31: HE ARG 44 + HD2 ARG 370 OK 31 89 35 98 2.1-24.2 2598/1.8=84, 654/2.9=67, ~1819=49, ~1799=20...(7) H ARG 66 - HD2 ARG 70 far 0 68 0 - 6.6-10.1 HE ARG 44 - HD2 ARG 70 far 0 89 0 - 7.6-15.1 H ARG 66 - HD2 ARG 370 far 0 68 0 - 7.7-16.1 H LEU 65 - HD2 ARG 70 far 0 81 0 - 8.7-12.5 Violated in 19 structures by 17.37 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 1 out of 8 assignments used, quality = 0.25: HZ2 TRP 72 + HD2 ARG 370 OK 25 83 40 76 4.0-20.6 2602/1.8=71, ~256=11, 195/6.0=5, 1926/1922=1 H GLU 67 - HD2 ARG 70 far 5 100 5 - 4.2-8.4 HH2 TRP 72 - HD2 ARG 370 far 5 95 5 - 5.3-19.9 QE PHE 47 - HD2 ARG 370 far 2 90 3 - 4.5-17.5 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 7.0-10.6 H GLU 67 - HD2 ARG 370 far 0 100 0 - 7.3-16.1 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 7.6-12.0 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 8.3-12.2 Violated in 19 structures by 14.60 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 8 assignments used, quality = 0.34: HZ2 TRP 72 + HD3 ARG 370 OK 34 83 45 91 3.4-20.3 2601/1.8=87, ~256=12, 199/1828=8, 186/1803=6 H GLU 67 - HD3 ARG 70 far 15 100 15 - 3.5-6.7 HH2 TRP 72 - HD3 ARG 370 far 14 95 15 - 4.1-19.4 QE PHE 47 - HD3 ARG 370 far 5 90 5 - 3.1-16.9 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 6.0-9.9 H GLU 67 - HD3 ARG 370 far 0 100 0 - 7.7-15.3 HH2 TRP 72 - HD3 ARG 70 far 0 95 0 - 8.1-11.5 HZ2 TRP 72 - HD3 ARG 70 far 0 83 0 - 8.1-12.0 Violated in 19 structures by 14.29 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.97 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.1-4.8 4.9=100 H LEU 73 - HG3 ARG 370 poor 7 49 45 32 3.1-17.7 4.0/2572=16, 7.6/256=7, ~2648=5, 3.0/2588=5 H ARG 70 - HG3 ARG 370 far 2 90 3 - 5.0-14.8 H LEU 73 - HG3 ARG 70 far 1 49 3 - 5.0-7.1 H GLU 41 - HG3 ARG 370 far 0 90 0 - 5.9-25.8 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 5.50 A increased from 4.94 A): 1 out of 3 assignments used, quality = 0.85: H ARG 74 + HG3 ARG 70 OK 85 87 98 100 4.0-5.8 3659/1.8=92, 2610/3.9=83, 2605/3.0=70, 2704/2678=67...(11) H ARG 74 - HG3 ARG 370 poor 5 87 25 25 4.5-15.9 4.6/2572=17, 3.6/2588=5, 4.6/2603=4 H ARG 48 - HG3 ARG 370 far 0 51 0 - 8.2-24.5 Violated in 1 structures by 0.01 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 = 0.62: H ARG 74 + HD3 ARG 70 OK 62 99 63 100 4.3-6.6 3659/3.0=80, 2606/1.8=76, 2610/5.2=66, 2604/3.0=66...(7) H ARG 74 - HD3 ARG 370 far 5 99 5 - 4.6-15.3 H ARG 48 - HD3 ARG 370 far 0 63 0 - 6.8-23.8 Violated in 9 structures by 0.20 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 = 0.95: H ARG 74 + HD2 ARG 70 OK 95 100 95 100 3.3-6.2 3659/3.0=84, 2605/1.8=76, 314/2578=67, 2604/3.0=61...(12) H ARG 74 - HD2 ARG 370 far 7 100 8 - 2.9-15.1 H ARG 48 - HD2 ARG 370 far 0 89 0 - 6.6-24.5 Violated in 1 structures by 0.04 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.54 A increased from 4.27 A): 1 out of 4 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-4.5 989/2.5=93, 4.9=78, 3.0/1193=78, 2597/3.0=55...(14) H ARG 70 - HG2 ARG 370 far 0 77 0 - 5.2-13.7 H GLU 41 - HG2 ARG 370 far 0 77 0 - 6.6-24.4 H GLU 41 - HG2 ARG 70 far 0 77 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.76: H ARG 74 + HG2 ARG 70 OK 76 78 98 100 2.7-4.6 314/1193=73, 2604/1.8=59, 2606/3.0=56, 2605/3.0=54...(11) H ARG 74 - HG2 ARG 370 far 4 78 5 - 4.4-14.5 H ARG 48 - HG2 ARG 370 far 0 58 0 - 8.9-23.9 Violated in 0 structures by 0.00 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.5-2.7 3.0=100 H ARG 70 - HA ARG 370 far 0 100 0 - 6.3-11.7 H GLU 41 - HA ARG 370 far 0 100 0 - 9.0-22.0 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 1.8-3.1 314=100, 290/319=43, 2704/2688=40, 3659/3.9=38...(16) H ARG 74 - HA ARG 370 far 0 100 0 - 6.8-12.2 Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLU 67 - HG2 GLN 71 far 2 81 3 - 3.3-5.6 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 3.9-6.2 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 7.8-9.9 QB GLU 67 - HG2 GLN 371 far 0 81 0 - 7.9-16.0 QB GLU 85 - HG2 GLN 371 far 0 83 0 - 8.4-16.9 QB GLN 71 - HG2 GLN 371 far 0 100 0 - 9.4-13.6 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 11 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.2-2.9 3.0=100 HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 5.1-18.1 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 8.2-12.6 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 8.3-16.8 QG GLN 82 - QB GLN 371 far 0 99 0 - 8.4-17.3 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 8.7-11.0 HG3 GLN 59 - HB3 GLN 364 far 0 90 0 - 8.8-17.3 QB GLU 90 - HB3 GLN 364 far 0 74 0 - 9.4-19.1 HG3 GLN 64 - QB GLN 71 far 0 60 0 - 9.5-13.0 HG3 GLN 64 - HB3 GLN 364 far 0 49 0 - 9.8-18.2 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 - 4.2-9.0 HA ARG 44 - HG3 GLN 371 far 0 83 0 - 4.9-18.5 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 5.1-9.0 QB PRO 40 - HG3 GLN 371 far 0 76 0 - 6.5-17.1 QB PRO 40 - QG GLN 82 far 0 75 0 - 8.1-12.1 HG2 GLN 71 - QG GLN 382 far 0 99 0 - 9.6-19.3 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 5 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 0 63 0 - 5.8-6.7 QB ALA 63 + HG2 GLN 371 far 0 98 0 - 8.5-16.9 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 9.2-11.2 Violated in 20 structures by 1.41 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 74 + HG3 GLN 71 far 0 63 0 - 5.5-7.4 QG ARG 74 + QG GLN 82 far 0 62 0 - 5.6-11.5 QB ALA 63 + HG3 GLN 371 far 0 98 0 - 9.2-18.3 Violated in 20 structures by 1.28 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 9 assignments used, quality = 0.00: QG1 VAL 77 + QG GLN 382 far 0 80 0 - 6.7-13.2 QG1 VAL 77 + QG GLN 82 far 0 80 0 - 7.0-9.8 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 8.3-10.8 QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 8.3-9.0 QG1 VAL 88 + HG3 GLN 71 far 0 89 0 - 8.8-10.8 QG1 VAL 77 + HG3 GLN 371 far 0 81 0 - 8.9-12.7 Violated in 20 structures by 2.51 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 77 + HG2 GLN 371 far 0 68 0 - 8.4-13.4 QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 8.6-10.3 QG1 VAL 77 + HG2 GLN 71 far 0 68 0 - 8.7-9.5 Violated in 20 structures by 2.03 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 75 + QG GLN 82 far 0 99 0 - 5.9-7.6 HA PRO 75 + HG3 GLN 371 far 0 99 0 - 7.7-19.4 HA PRO 75 + QG GLN 382 far 0 99 0 - 8.0-14.0 HA PRO 75 + HG3 GLN 71 far 0 99 0 - 8.6-12.2 Violated in 20 structures by 2.92 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 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.95 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 3.6-4.8 5.1=90, 193/271=85, 2626/1.8=79, 228/7.6=27...(7) HZ2 TRP 72 - HG2 GLN 371 far 10 96 10 - 4.4-19.4 QE PHE 47 - HG2 GLN 371 far 0 90 0 - 6.3-15.9 QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.4-8.1 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 6.9-11.0 H TRP 72 - HG2 GLN 371 far 0 99 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.5 3.5=100 H ALA 43 - HG2 GLN 71 far 2 96 3 - 4.2-7.9 H ALA 42 - HG2 GLN 71 far 0 100 0 - 6.1-10.3 H GLU 85 - HG2 GLN 371 far 0 100 0 - 7.4-16.9 H GLN 82 - HG2 GLN 371 far 0 81 0 - 7.5-19.9 H ALA 43 - HG2 GLN 371 far 0 96 0 - 9.1-21.9 H ALA 42 - HG2 GLN 371 far 0 100 0 - 9.5-24.0 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.6-2.6 271=97, 272/1.8=73, 275/2.5=72, 225/2622=33...(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 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 5.02 A increased from 4.46 A): 1 out of 8 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 3.2-4.6 5.1=94, 2622/1.8=82, 225/2628=81, 3.6/1348=52...(8) HZ2 TRP 72 - HG3 GLN 371 far 2 96 3 - 5.5-18.6 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 6.4-12.2 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.7-8.8 QE PHE 47 - HG3 GLN 371 far 0 90 0 - 7.9-15.2 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 8.1-11.2 HZ2 TRP 72 - QG GLN 382 far 0 95 0 - 9.6-17.1 QE PHE 47 - QG GLN 82 far 0 90 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.4-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 57 65 100 88 1.6-3.5 4.4=59, 347/4.3=27, 3.0/1354=23, 335/7.1=13...(10) H ALA 43 - HG3 GLN 71 far 4 87 5 - 3.1-8.6 H ALA 42 - HG3 GLN 71 far 0 100 0 - 4.7-10.8 H GLU 85 - QG GLN 82 far 0 100 0 - 4.9-6.2 H GLN 82 - QG GLN 382 far 0 65 0 - 7.2-18.8 H GLU 85 - QG GLN 382 far 0 100 0 - 7.9-17.3 H ALA 43 - HG3 GLN 371 far 0 87 0 - 8.1-20.5 H ALA 42 - HG3 GLN 371 far 0 100 0 - 8.4-22.7 H GLU 85 - HG3 GLN 371 far 0 100 0 - 9.1-17.8 H GLN 82 - HG3 GLN 371 far 0 65 0 - 9.2-20.0 HE21 GLN 71 - QG GLN 382 far 0 94 0 - 9.6-20.7 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 4 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 1.9-3.6 272=87, 271/1.8=76, 275/2.5=70, 2.9/1348=38...(9) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.0-7.0 H ARG 74 - QG GLN 82 far 0 65 0 - 8.2-10.8 H GLN 71 - QG GLN 382 far 0 91 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.3-2.9 3.1=100 H TYR 52 - HB3 GLN 364 far 0 67 0 - 8.0-19.4 H GLN 71 - QB GLN 371 far 0 98 0 - 8.4-12.9 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.7-10.8 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.6-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 9 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 2.7-3.2 3.6=100 HZ2 TRP 72 - HA GLN 371 far 0 99 0 - 5.0-19.8 H GLU 67 - HA GLN 71 far 0 60 0 - 7.8-9.3 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 8.3-12.5 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 8.6-10.6 H GLU 67 - HA GLN 382 far 0 29 0 - 8.8-18.2 QE PHE 47 - HA GLN 371 far 0 97 0 - 8.8-17.0 H TRP 72 - HA GLN 371 far 0 95 0 - 8.8-15.5 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.0-10.2 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 12 assignments used, quality = 0.85: H TRP 72 + QB GLN 71 OK 85 85 100 100 2.6-4.0 3.9=100 HZ2 TRP 72 - QB GLN 371 far 5 100 5 - 4.2-18.2 QE PHE 47 - HB3 GLN 364 far 4 90 5 - 3.9-15.4 H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.1-5.9 H GLU 67 - QB GLN 71 far 0 76 0 - 5.9-8.0 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.3-10.1 QE PHE 47 - QB GLN 371 far 0 100 0 - 6.6-14.9 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 7.0-8.4 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.2-9.0 H TRP 72 - QB GLN 371 far 0 85 0 - 8.1-14.0 H GLU 67 - QB GLN 371 far 0 76 0 - 9.0-15.0 HZ2 TRP 72 - HB3 GLN 364 far 0 91 0 - 9.2-21.1 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 12 assignments used, quality = 0.99: QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 1.8-2.6 1632/3.0=69, 2635/1.8=61, 1652/228=52, 1651/3.9=43...(16) QG ARG 66 - HB3 TRP 372 far 8 76 10 - 4.5-17.8 ?HB3 LEU 73 - HB3 TRP 72 lone 3 46 50 12 4.1-5.4 258/5.3=7, 125/124=4 QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.0-8.1 QG ARG 74 - HB3 TRP 372 far 0 63 0 - 5.3-17.5 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 6.2-10.9 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 6.6-22.2 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.2-10.1 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 8.0-10.7 QG ARG 48 - HB3 TRP 372 far 0 100 0 - 8.4-20.0 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 9.3-14.1 QB ALA 43 - HB3 TRP 372 far 0 100 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + HB3 TRP 72 OK 97 98 100 100 4.1-5.4 2636/1.8=94, 754/750=67, 236/6.1=35, 209/124=31...(10) HG LEU 73 + HB3 TRP 72 OK 27 100 28 99 4.4-7.6 1936/750=69, ~2636=49, 5.4/993=43, 1934/4.2=41...(11) QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 6.3-9.1 HG LEU 73 - HB3 TRP 372 far 0 100 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 12 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 1.6-2.9 2633/1.8=87, 1632/3.0=81, 1652/3.9=59, 1651/3.9=54...(12) ?HB3 LEU 73 - HB2 TRP 72 poor 11 46 25 - 4.3-5.6 QG ARG 66 - HB2 TRP 372 far 2 63 3 - 5.1-19.2 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 6.3-11.6 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 6.8-9.8 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 7.4-9.1 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 7.6-23.4 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.1-11.7 QB ALA 43 - HB2 TRP 372 far 0 97 0 - 9.2-16.1 QG ARG 48 - HB2 TRP 372 far 0 100 0 - 9.6-21.3 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 0.97: ?HB3 LEU 73 + HB2 TRP 72 OK 97 97 100 99 4.3-5.6 2634/1.8=77, 754/2646=65, 236/6.1=36, 209/4.2=36...(10) HG LEU 73 - HB2 TRP 72 far 17 99 18 - 5.4-7.9 HG LEU 73 - HB2 TRP 372 far 0 99 0 - 8.0-13.9 Violated in 8 structures by 0.02 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.94: HA CYS 69 + HB3 TRP 72 OK 94 97 98 100 2.5-4.5 2553=94, 123/124=69, 2638/1.8=64, 247/228=60...(9) Violated in 0 structures by 0.00 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 5.50 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.90: HA CYS 69 + HB2 TRP 72 OK 90 90 100 100 2.9-5.6 2637/1.8=93, 123/4.2=78, 247/3.9=61, 213/6.4=47...(7) HA CYS 69 - HB2 TRP 372 far 0 90 0 - 9.3-16.5 Violated in 1 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 2.7-3.9 3.9=100 HD1 TRP 72 - HB3 TRP 372 far 0 60 0 - 8.5-16.9 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.3-3.6 228=99, 315/750=49, 1652/2633=38, 247/2553=31...(18) QE PHE 47 - HB3 TRP 72 far 0 89 0 - 5.4-8.0 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.5 HZ2 TRP 72 - HB3 TRP 372 far 0 95 0 - 6.6-16.4 H TRP 72 - HB3 TRP 372 far 0 99 0 - 7.7-15.2 QE PHE 47 - HB3 TRP 372 far 0 89 0 - 9.6-14.5 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 4 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 2.6-3.8 750=99, 2646/1.8=74, 315/228=66, 316/3.9=50...(15) H CYS 49 - HB3 TRP 72 far 0 63 0 - 8.9-11.3 H ARG 78 - HB3 TRP 72 far 0 65 0 - 9.1-11.6 H LEU 73 - HB3 TRP 372 far 0 99 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.97: H ARG 74 + HB3 TRP 72 OK 94 95 100 100 4.7-5.7 289/750=82, 993=82, 2647/1.8=75, 291/228=72...(11) H GLN 71 + HB3 TRP 72 OK 54 60 93 98 4.2-5.7 4.6/228=73, 7.4=36, 6.9/2637=35, 2928/7.6=30...(10) H GLN 71 - HB3 TRP 372 far 2 60 3 - 5.7-17.2 H ARG 74 - HB3 TRP 372 far 0 95 0 - 7.8-15.4 Violated in 0 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 = 0.60: H ARG 44 + HB3 TRP 72 OK 60 63 100 96 2.2-4.2 3.6/2633=81, 647/3.9=43, 703=31, 3.8/1812=13...(9) H ARG 48 - HB3 TRP 72 far 0 63 0 - 6.6-9.2 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 2.5-3.8 3.9=100 HD1 TRP 72 - HB2 TRP 372 far 0 60 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.4-3.9 3.9=100 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.4 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.2-8.4 H TRP 72 - HB2 TRP 372 far 0 99 0 - 6.8-16.5 HZ2 TRP 72 - HB2 TRP 372 far 0 95 0 - 8.2-17.7 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 4 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.6-4.1 750/1.8=89, 4.6=84, 315/3.9=64, 316/3.9=53...(11) H LEU 73 - HB2 TRP 372 far 0 99 0 - 8.1-15.1 H ARG 78 - HB2 TRP 72 far 0 65 0 - 9.1-11.8 H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.2-11.8 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 = 0.86: H ARG 74 + HB2 TRP 72 OK 86 98 88 100 4.6-6.2 993/1.8=81, 289/2646=79, 291/3.9=74, 4.6/2636=55...(11) H ARG 74 - HB2 TRP 372 far 0 98 0 - 6.5-16.6 H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.1-9.6 Violated in 19 structures by 0.52 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 11 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 3.0-4.8 8122/4.3=77, 1635/4.1=75, 2937/4.1=66, 1897/2.9=35...(16) HG2 ARG 78 - HA LEU 73 far 12 100 13 - 4.6-9.1 HG2 ARG 70 - HA LEU 373 poor 11 63 33 55 3.8-17.6 ~2567=36, ~2572=12, ~2573=9, 1.8/2588=5...(6) HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.3-6.1 QB LEU 84 - HA LEU 73 far 0 89 0 - 5.5-7.8 QE MET 83 - HA LEU 373 far 0 100 0 - 5.6-10.9 HB3 ARG 74 - HA LEU 373 far 0 71 0 - 5.8-16.2 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.2-7.6 QB LEU 84 - HA LEU 373 far 0 89 0 - 6.5-12.3 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 7.3-10.8 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 9.1-10.6 Violated in 1 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.4-2.8 1899=96, 753/3.0=91, 1900/2.9=90, 1895/4.1=74...(11) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 4.8-7.3 QD2 LEU 87 - HA LEU 373 far 0 65 0 - 6.5-9.5 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.4-11.0 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 = 0.43: ?HB3 LEU 73 + HA LEU 73 OK 43 91 100 47 2.4-2.8 225/7.3=29, 194/1853=15, 260/8.8=12 QD1 LEU 86 - HA LEU 73 far 7 92 8 - 3.7-7.5 QD1 LEU 86 - HA LEU 373 far 0 92 0 - 7.7-14.2 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 2 99 3 - 4.3-12.0 HA ARG 74 - HB3 GLU 341 far 0 91 0 - 7.7-23.9 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 13 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 113 far 2 75 3 - 4.1-6.1 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 4.6-18.7 HD2 PRO 112 - HB3 GLU 413 far 0 75 0 - 4.7-16.1 HA ARG 74 - HB2 ARG 374 far 0 100 0 - 5.8-13.1 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 6.4-11.1 HA ALA 102 - HB3 GLU 413 far 0 75 0 - 7.0-26.0 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 7.3-18.2 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 7.8-13.3 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 7.9-22.9 HA PHE 50 - HB3 GLU 413 far 0 71 0 - 7.9-23.9 HA PRO 98 - HB3 GLU 413 far 0 38 0 - 8.5-26.2 HA GLN 64 - HB3 GLU 81 far 0 79 0 - 9.4-22.1 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 1.9-4.2 4.2=95, 1265/2.1=92, 3.0/1270=79, 3.0/994=31...(10) HA ARG 74 - QD ARG 374 far 0 99 0 - 6.6-13.0 HA GLN 64 - QD ARG 74 far 0 87 0 - 8.4-15.3 HD2 PRO 112 - QD ARG 74 far 0 100 0 - 9.5-18.9 Violated in 4 structures by 0.01 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.1-2.8 3.4=100 HA ARG 74 - QG ARG 374 far 0 99 0 - 5.0-11.9 HA GLN 64 - HG LEU 345 far 0 46 0 - 8.0-25.6 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.3-12.7 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 = 0.50: HA ARG 70 + QG ARG 74 OK 50 57 98 89 2.9-4.1 3.6/286=55, 2610/4.3=31, 2688/4.4=29, 2687/4.4=17...(10) HA MET 83 - QG ARG 74 far 0 90 0 - 6.6-9.8 HA ARG 70 - QG ARG 374 far 0 57 0 - 7.2-12.6 HA MET 83 - QG ARG 374 far 0 90 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 2 out of 7 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD3 PRO 75 + QG ARG 74 OK 23 85 33 85 1.9-4.8 3.8/1265=34, 4.4=31, ~2684=24, 2704/4.3=19...(11) HD2 ARG 44 - HG LEU 45 far 3 51 5 - 3.4-7.9 HD3 PRO 75 - QG ARG 374 far 0 85 0 - 3.9-12.2 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 4.9-21.4 QD ARG 74 - QG ARG 374 far 0 100 0 - 6.7-12.9 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 7.1-12.8 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 0 57 0 - 5.9-9.0 HG2 GLU 41 + QG ARG 374 far 0 99 0 - 6.1-23.8 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 7.0-9.2 HG2 GLU 41 + QG ARG 74 far 0 99 0 - 7.6-13.3 HB VAL 88 + QG ARG 74 far 0 100 0 - 8.4-13.0 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 9.5-14.8 HB2 LEU 87 + HG LEU 45 far 0 60 0 - 9.7-13.4 Violated in 20 structures by 1.98 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 41 + QD ARG 374 far 0 100 0 - 6.8-23.0 HB2 LEU 87 + QD ARG 74 far 0 95 0 - 7.2-10.5 HG2 GLU 41 + QD ARG 74 far 0 100 0 - 7.4-13.5 HB VAL 88 + QD ARG 74 far 0 98 0 - 7.8-14.0 HB2 LEU 87 + QD ARG 374 far 0 95 0 - 9.0-13.4 Violated in 20 structures by 3.37 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 66 - QD ARG 74 far 0 100 0 - 3.9-12.1 QB ALA 43 - QD ARG 74 far 0 78 0 - 4.1-7.1 QG ARG 74 - QD ARG 374 far 0 100 0 - 6.7-12.9 QG ARG 66 - QD ARG 374 far 0 100 0 - 7.4-15.6 QB ALA 43 - QD ARG 374 far 0 78 0 - 7.5-15.5 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 QE MET 83 - QG ARG 74 poor 13 63 20 - 2.6-5.0 HG LEU 84 - QG ARG 74 far 9 89 10 - 2.6-8.4 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 4.1-7.6 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.2-6.6 HB3 GLU 41 - QG ARG 374 far 0 99 0 - 5.2-23.9 QE MET 83 - QG ARG 374 far 0 63 0 - 5.4-10.1 HB3 ARG 74 - QG ARG 374 far 0 100 0 - 5.4-12.8 HG LEU 84 - QG ARG 374 far 0 89 0 - 6.8-12.4 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.5-9.5 HG LEU 87 - QG ARG 374 far 0 99 0 - 7.5-13.7 HG LEU 86 - QG ARG 74 far 0 100 0 - 7.8-12.7 HG LEU 86 - QG ARG 374 far 0 100 0 - 8.6-17.0 HG LEU 86 - HG LEU 45 far 0 59 0 - 8.8-18.3 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 9.0-14.2 QB ARG 48 - QG ARG 374 far 0 85 0 - 9.0-20.3 HG3 PRO 112 - QG ARG 74 far 0 83 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 2 out of 7 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 + HG LEU 45 OK 24 60 50 82 3.2-6.8 684/4.8=17, 664/5.7=16, ~671=15, ~1955=14...(14) HB2 ARG 74 - QG ARG 374 far 0 100 0 - 6.5-13.9 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 6.7-14.1 QB ARG 46 - QG ARG 74 far 0 100 0 - 8.9-11.4 HB2 LEU 65 - QG ARG 74 far 0 73 0 - 9.4-12.8 QB ARG 46 - HG LEU 345 far 0 60 0 - 9.6-25.7 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 13 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 37 73 55 91 0.8-4.5 1.8/2684=53, 4.8=47, 2704/3.9=30, 5.6/1012=15...(9) HD2 ARG 70 - HB3 ARG 74 poor 5 68 30 27 3.5-8.3 2606/3.9=18, 2592/4.8=10 HD3 PRO 75 - HB3 ARG 374 far 2 73 3 - 4.3-12.9 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 4.8-7.6 HD2 ARG 70 - HB3 ARG 374 far 0 68 0 - 5.4-14.6 HD2 ARG 70 - HB3 GLU 341 far 0 58 0 - 5.5-27.2 QD ARG 74 - HB3 GLU 341 far 0 91 0 - 5.6-22.9 QD ARG 74 - HB3 ARG 374 far 0 99 0 - 6.4-13.5 HD2 ARG 44 - HB3 ARG 374 far 0 85 0 - 7.4-23.0 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.0-14.0 HD3 PRO 75 - HB3 GLU 341 far 0 63 0 - 9.1-26.2 HD2 ARG 44 - HB3 ARG 74 far 0 85 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 1 out of 14 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-3.3 3.2=100 HD3 PRO 75 - HB2 ARG 74 poor 20 60 35 95 1.0-5.1 4.8=54, ~2684=52, 5.9/1270=28, 2704/3.9=27...(10) HD2 ARG 70 - HB2 ARG 74 poor 18 81 23 - 3.5-8.4 HA LEU 73 - HB2 ARG 74 poor 17 63 28 - 4.3-5.4 HD3 PRO 75 - HB2 ARG 374 far 0 60 0 - 5.5-14.5 HD2 ARG 70 - HB2 ARG 374 far 0 81 0 - 5.6-16.0 QD ARG 74 - HB3 GLU 81 far 0 79 0 - 5.7-15.2 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 5.8-16.3 HA LEU 73 - HB2 ARG 374 far 0 63 0 - 7.3-15.8 QD ARG 74 - HB2 ARG 374 far 0 96 0 - 7.6-14.2 HD2 ARG 44 - HB2 ARG 374 far 0 73 0 - 7.9-22.1 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 8.6-11.7 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 9.4-13.8 HD3 PRO 97 - HB3 GLU 413 far 0 38 0 - 9.9-20.1 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 17 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 - 3.6-16.1 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 5.5-13.3 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 5.8-8.2 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 5.8-13.6 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 6.5-14.9 QG ARG 74 - HB2 ARG 374 far 0 100 0 - 6.5-13.9 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 6.7-14.1 QG ARG 66 - HB2 ARG 374 far 0 100 0 - 6.9-16.9 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 7.1-15.2 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 8.3-15.8 HG12 ILE 100 - HB3 GLU 413 far 0 70 0 - 9.3-20.0 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 9.4-12.8 QB ALA 43 - HB3 GLU 381 far 0 61 0 - 9.5-20.3 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 15 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 4.1-7.6 QG ARG 74 - HB3 GLU 341 far 0 93 0 - 5.2-23.9 QG ARG 74 - HB3 ARG 374 far 0 100 0 - 5.4-12.8 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 5.4-8.7 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.3-6.9 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 7.0-13.1 QB ALA 43 - HB3 GLU 341 far 0 68 0 - 7.4-21.1 QG ARG 66 - HB3 GLU 341 far 0 92 0 - 7.8-24.3 QG ARG 66 - HB3 ARG 374 far 0 100 0 - 7.8-16.1 QB ALA 43 - HB3 ARG 374 far 0 78 0 - 8.9-16.9 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 6 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 74 - HB3 ARG 374 far 0 100 0 - 5.7-13.8 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.0-9.4 HB2 ARG 74 - HB3 GLU 341 far 0 93 0 - 8.4-24.8 QB ARG 46 - HB3 ARG 74 far 0 100 0 - 9.1-14.7 HB3 GLU 81 - HB3 ARG 74 far 0 89 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 24 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HB2 ARG 74 far 13 89 15 - 2.2-9.2 QE MET 83 - HB2 ARG 74 far 0 63 0 - 3.5-4.7 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 3.7-6.8 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 4.2-18.2 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.8-9.4 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 5.2-14.3 HB3 ARG 74 - HB2 ARG 374 far 0 100 0 - 5.7-13.8 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.3-8.2 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.8-12.2 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 7.3-11.6 QE MET 83 - HB2 ARG 374 far 0 63 0 - 7.3-10.3 QE MET 83 - HB3 GLU 381 far 0 48 0 - 7.4-14.7 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 7.6-10.2 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 8.0-14.4 HB3 GLU 41 - HB2 ARG 374 far 0 99 0 - 8.4-24.8 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 8.8-13.0 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 9.3-11.9 HG LEU 87 - HB3 GLU 381 far 0 84 0 - 9.3-15.0 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 9.5-15.8 HB ILE 100 - HB3 GLU 413 far 0 67 0 - 9.5-19.3 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 9.5-13.6 HG LEU 86 - HB3 GLU 413 far 0 75 0 - 9.6-23.3 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 3 assignments used, quality = 0.00: H LEU 87 + QD ARG 74 far 0 73 0 - 7.8-11.7 H LEU 87 + QD ARG 374 far 0 73 0 - 9.4-13.6 H ARG 46 + QD ARG 74 far 0 100 0 - 9.7-12.4 Violated in 20 structures by 4.14 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 = 0.88: H LEU 73 + QD ARG 74 OK 88 89 100 99 3.1-5.5 289/5.1=63, 5.9/2653=54, 6.7/1270=49, 2703/5.9=39...(12) H ARG 78 - QD ARG 74 poor 20 87 23 - 3.3-7.1 H LEU 73 - QD ARG 374 far 0 89 0 - 7.2-14.2 H ARG 78 - QD ARG 374 far 0 87 0 - 7.6-13.4 Violated in 0 structures by 0.00 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 - HA ARG 74 poor 7 98 30 24 3.0-8.1 1082/6.2=13, 1081/6.2=12 H LEU 84 - HA ARG 374 far 0 98 0 - 8.5-11.0 Violated in 20 structures by 3.15 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.35 A increased from 4.76 A): 1 out of 7 assignments used, quality = 0.92: H TRP 72 + HA ARG 74 OK 92 93 100 98 4.3-5.0 291/3.0=83, 315/5.9=41, 1341/6.2=36, 237/1265=24...(9) HZ2 TRP 72 - HA ARG 374 lone 6 100 30 20 3.5-16.8 1926/6.2=9, 198/6.2=7, 1935/7.1=3, ~258=2 H TRP 72 - HA ARG 374 far 0 93 0 - 7.1-14.6 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 7.9-9.8 QE PHE 47 - HA ARG 74 far 0 98 0 - 8.6-10.9 QE PHE 47 - HA ARG 374 far 0 98 0 - 8.7-15.4 H GLU 67 - HA ARG 74 far 0 63 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 5 assignments used, quality = 0.00: H ARG 78 + HB3 ARG 74 far 0 97 0 - 4.8-5.8 H LEU 84 + HB3 ARG 74 far 0 97 0 - 5.3-9.9 H ARG 78 + HB3 ARG 374 far 0 97 0 - 6.8-13.5 H CYS 49 + HB3 GLU 41 far 0 89 0 - 9.2-12.6 H LEU 84 + HB3 ARG 374 far 0 97 0 - 9.7-13.5 Violated in 20 structures by 1.25 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 far 12 83 15 - 4.1-9.2 H ARG 78 + QG ARG 74 far 5 100 5 - 4.5-6.6 H CYS 49 + HG LEU 45 far 0 60 0 - 5.3-7.9 H ARG 78 + QG ARG 374 far 0 100 0 - 6.3-13.3 H LEU 84 + QG ARG 374 far 0 83 0 - 8.2-12.5 Violated in 20 structures by 1.43 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 2 out of 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 94 1.4-5.5 3.2/2684=46, 2653/3.8=35, 1270/4.8=33, 5.1/2706=23...(14) HD3 PRO 75 - HD2 PRO 375 far 5 99 5 - 2.4-11.3 HD3 ARG 70 - HD2 PRO 75 far 0 83 0 - 4.2-7.3 QD ARG 74 - HD2 PRO 375 far 0 97 0 - 5.1-15.2 HD3 ARG 70 - HD2 PRO 375 far 0 83 0 - 5.2-14.5 HD2 ARG 44 - HD2 PRO 375 far 0 100 0 - 5.8-24.3 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 = 0.55: HB3 ARG 78 + HA PRO 75 OK 55 96 65 89 3.9-5.4 1645/1643=69, 4.1/2714=54, 1729/2694=16, 6.6/2694=8 HG3 ARG 70 - HA PRO 375 far 5 96 5 - 3.5-13.9 HB3 ARG 78 - HA PRO 375 far 2 96 3 - 4.6-14.4 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.0-8.3 Violated in 16 structures by 0.30 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 4.43 A increased from 3.73 A): 2 out of 9 assignments used, quality = 0.86: HB3 ARG 74 + HD3 PRO 75 OK 76 76 100 100 0.8-4.5 2684/1.8=90, 4.8=80, 3.9/2704=57, 6.7/2703=24...(10) HG LEU 84 + HD3 PRO 75 OK 42 100 43 100 3.1-6.7 2.1/8315=97, ~3006=64, ~2683=45, ~2697=41...(6) HB3 ARG 74 - HD3 PRO 375 far 4 76 5 - 4.3-12.9 HG LEU 87 - HD3 PRO 375 far 2 96 3 - 5.0-15.4 HG LEU 86 - HD3 PRO 375 far 0 92 0 - 5.4-19.1 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 6.0-10.7 HG LEU 84 - HD3 PRO 375 far 0 100 0 - 6.6-10.9 HB3 GLU 41 - HD3 PRO 375 far 0 71 0 - 9.1-26.2 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.57 A increased from 4.30 A): 1 out of 8 assignments used, quality = 0.97: HG3 ARG 70 + HD3 PRO 75 OK 97 100 98 100 2.5-4.7 2682/1.8=73, 3.9/2688=60, 1.8/2585=43, 2587=41...(11) HG3 ARG 70 - HD3 PRO 375 far 5 100 5 - 1.9-12.4 HB3 ARG 78 - HD3 PRO 375 far 0 100 0 - 5.6-16.0 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.4-8.4 HB2 ARG 44 - HD3 PRO 375 far 0 60 0 - 6.5-22.5 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.3-12.3 Violated in 2 structures by 0.01 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.33: HB2 LEU 73 + HD3 PRO 375 OK 33 95 38 93 2.7-15.4 1.8/2681=73, ~3264=69, ~3263=12, ~2683=5 HB2 LEU 73 - HD3 PRO 75 far 9 95 10 - 4.8-7.1 Violated in 20 structures by 10.06 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 4.20 A increased from 3.96 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 75 OK 100 100 100 100 1.9-4.3 8315=100, 3006/1.8=90, 2697/2.9=60, 3007/3.6=57...(15) ?HB3 LEU 73 - HD3 PRO 375 poor 19 95 20 - 3.3-16.6 QD1 LEU 87 - HD3 PRO 75 far 12 100 13 - 3.9-9.2 QD1 LEU 87 - HD3 PRO 375 poor 12 100 38 33 3.9-13.1 8270/7.8=15, 8271/7.8=15, 2697/2.9=5 QD1 LEU 84 - HD3 PRO 375 far 2 100 3 - 4.8-10.2 QD1 LEU 65 - HD3 PRO 375 far 0 98 0 - 9.9-16.9 QD1 LEU 65 - HD3 PRO 75 far 0 98 0 - 10.0-12.5 Violated in 1 structures by 0.01 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 - HD3 PRO 375 poor 16 100 45 35 3.3-16.6 1911/2679=31, 1933/8315=4, 1933/2680=2 ?HB3 LEU 73 - HD3 PRO 75 far 2 100 3 - 5.5-8.0 QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 8.8-11.1 Violated in 19 structures by 0.95 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.78 A increased from 4.25 A): 1 out of 7 assignments used, quality = 0.97: HG3 ARG 70 + HD2 PRO 75 OK 97 100 98 100 2.5-4.9 2678/1.8=84, 2594=65, 3.9/2687=53, 2572/3006=40...(12) ?HB3 LEU 73 - HD2 PRO 375 poor 15 58 25 - 4.2-17.2 HG3 ARG 70 - HD2 PRO 375 far 5 100 5 - 3.4-12.6 HB3 ARG 78 - HD2 PRO 375 far 0 100 0 - 5.8-16.5 HB2 ARG 44 - HD2 PRO 375 far 0 60 0 - 6.6-23.0 HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 6.9-8.4 Violated in 1 structures by 0.00 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.67 A increased from 4.15 A): 1 out of 6 assignments used, quality = 0.91: QD1 LEU 84 + HD2 PRO 75 OK 91 93 98 100 3.4-5.0 8315/1.8=93, 3006=93, 2697/2.9=71, 3007/3.6=64...(14) QD1 LEU 87 - HD2 PRO 375 far 9 93 10 - 5.0-13.2 ?HB3 LEU 73 - HD2 PRO 375 poor 8 96 23 37 4.2-17.2 2567/2590=28, 2572/2594=12 QD1 LEU 84 - HD2 PRO 375 far 2 93 3 - 5.1-10.5 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 5.3-9.4 Violated in 1 structures by 0.01 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.69: HB3 ARG 74 + HD2 PRO 75 OK 69 76 100 91 1.4-3.4 4.8=52, 2677/1.8=37, 3.9/2706=37, 1012/310=17...(9) HB3 ARG 74 - HD2 PRO 375 far 4 76 5 - 2.8-14.1 HG LEU 84 - HD2 PRO 75 far 0 100 0 - 4.7-7.3 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 6.3-15.6 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 7.0-19.2 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 7.3-11.1 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 7.7-11.2 HB3 GLU 41 - HD2 PRO 375 far 0 71 0 - 7.9-26.9 Violated in 0 structures by 0.00 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 2 out of 9 assignments used, quality = 0.99: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 34 89 40 96 2.7-5.2 2.5/2682=39, 2.5/2687=36, ~2688=33, ~2678=30...(13) QB GLU 76 - HD2 PRO 75 far 15 100 15 - 4.0-6.1 QG PRO 75 - HD2 PRO 375 far 5 98 5 - 3.3-10.6 QB ARG 70 - HD2 PRO 375 far 2 89 3 - 3.6-11.9 QB GLU 76 - HD2 PRO 375 far 0 100 0 - 4.4-9.9 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 7.3-11.9 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 7.3-12.3 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 8.1-15.8 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 7 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 4.7-10.9 HG3 PRO 40 - HD2 PRO 375 far 0 87 0 - 5.1-22.6 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 7.6-10.6 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 8.4-12.1 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 8.6-12.6 QB GLU 67 - HD2 PRO 375 far 0 60 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.97 A increased from 4.19 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 3.5-5.2 2688/1.8=94, 2996/3006=81, 314/2706=63, 3.9/2682=60...(14) HA ARG 70 - HD2 PRO 375 far 5 100 5 - 3.9-14.4 Violated in 2 structures by 0.01 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 100 3.1-4.5 2996/8315=71, 2687/1.8=54, 314/2704=49, 3.9/2678=44...(13) HA ARG 70 - HD3 PRO 375 far 5 99 5 - 3.4-13.5 Violated in 2 structures by 0.03 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 19 76 25 - 2.9-7.1 HD2 PRO 75 - HD3 PRO 375 far 5 100 5 - 2.4-11.3 HA GLN 71 - HD3 PRO 375 far 0 76 0 - 4.8-15.9 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 6.5-10.3 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 8.1-15.9 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 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 = 0.36: HB2 LYS 80 + HA PRO 75 OK 36 100 43 85 2.5-5.1 2696/2.2=74, 2860/3007=28, ~2879=19 HB2 LYS 80 - HA PRO 375 far 0 100 0 - 6.8-12.8 QB ARG 66 - HA PRO 75 far 0 99 0 - 8.2-11.6 QB ARG 66 - HA PRO 375 far 0 99 0 - 9.0-13.8 Violated in 11 structures by 0.51 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 84 + HA PRO 75 far 2 95 3 - 3.9-7.6 HB3 ARG 74 + HA PRO 75 far 0 99 0 - 4.3-5.4 HB3 ARG 74 + HA PRO 375 far 0 99 0 - 5.8-12.7 HG LEU 86 + HA PRO 375 far 0 100 0 - 6.5-18.0 HG LEU 87 + HA PRO 75 far 0 100 0 - 6.8-12.2 HG LEU 87 + HA PRO 375 far 0 100 0 - 7.5-15.3 HG LEU 84 + HA PRO 375 far 0 95 0 - 8.7-11.9 HG LEU 86 + HA PRO 75 far 0 100 0 - 9.5-12.6 Violated in 20 structures by 0.95 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 3.4-4.4 1738/2714=58, 1741/3.5=37, 1730/1643=34, 1729/2676=32...(13) QG1 VAL 77 + HA PRO 75 OK 55 100 58 95 4.2-6.2 2764/2714=53, 2770/3.5=35, 2763/6.4=28, 6.6/2676=27...(11) QG1 VAL 77 - HA PRO 375 poor 19 100 45 42 2.6-11.6 8196/8.8=14, 2770/3.5=13, ~1731=8, 3146/3.5=5...(8) QG2 VAL 77 - HA PRO 375 poor 15 95 33 47 3.6-12.2 1731/3.5=13, 1741/3.5=12, 1731/5.4=12, 1735/3.6=9...(7) QD2 LEU 86 - HA PRO 375 far 0 98 0 - 5.9-13.4 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.4-9.5 Violated in 0 structures by 0.00 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 2.5-5.4 3007=97, 8315/3.6=93, 1636/1643=93, 2697/2.2=91...(11) QD1 LEU 87 - HA PRO 375 far 17 98 18 - 5.8-13.3 QD1 LEU 87 - HA PRO 75 poor 13 98 23 60 5.4-9.7 3115/8.1=31, 3133/8.1=21, 8272/1643=14, 1933/8.2=12 ?HB3 LEU 73 - HA PRO 375 far 2 96 3 - 5.7-16.4 QD1 LEU 84 - HA PRO 375 far 0 98 0 - 6.7-10.0 Violated in 0 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.54: HB2 LYS 80 + QB PRO 75 OK 54 100 70 77 1.4-4.2 2692/2.2=52, 3.3/2879=20, 2860/2697=19, 2864/2873=16 QB ARG 66 - QB PRO 75 far 0 99 0 - 6.9-10.6 QB ARG 66 - QB PRO 375 far 0 99 0 - 7.6-13.5 HB2 LYS 80 - QB PRO 375 far 0 100 0 - 7.7-10.3 Violated in 3 structures by 0.12 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.66: QD1 LEU 84 + QB PRO 75 OK 66 98 68 100 1.9-5.8 8315/2.9=77, 3007/2.2=71, 3006/2.9=68, 2860/2696=46...(11) ?HB3 LEU 73 - QB PRO 375 far 10 96 10 - 3.6-16.5 QD1 LEU 87 - QB PRO 375 poor 5 98 23 24 4.1-13.3 8270/8.9=12, 8271/8.9=9, 2680/2.9=6 QD1 LEU 84 - QB PRO 375 far 2 98 3 - 4.4-10.5 QD1 LEU 87 - QB PRO 75 far 2 98 3 - 4.5-10.0 QD1 LEU 65 - QB PRO 375 far 0 100 0 - 9.3-16.9 Violated in 1 structures by 0.09 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 - 5.1-11.2 HA ARG 123 - HG LEU 393 far 0 71 0 - 8.3-24.2 HA GLN 107 - HG LEU 93 far 0 73 0 - 8.4-13.0 HA GLN 107 - HG LEU 393 far 0 73 0 - 9.9-28.1 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 71 - QG PRO 75 poor 19 76 25 - 2.5-8.0 HA GLN 105 - HG LEU 93 poor 13 58 23 - 3.3-7.9 HA PRO 112 - HG LEU 93 far 11 73 15 - 2.7-7.8 HD2 PRO 75 - QG PRO 375 far 5 100 5 - 3.3-10.6 HB3 SER 111 - HG LEU 393 far 5 95 5 - 3.0-21.1 HA GLN 71 - QG PRO 375 far 4 76 5 - 2.8-15.8 HA PRO 112 - HG LEU 393 far 4 73 5 - 3.9-17.3 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.2-7.7 HB3 SER 79 - QG PRO 375 far 0 100 0 - 5.8-15.1 QA GLY 121 - HG LEU 393 far 0 66 0 - 5.9-21.9 HA ILE 100 - HG LEU 393 far 0 94 0 - 6.9-24.2 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.9-9.5 HB3 SER 111 - HG LEU 93 far 0 95 0 - 7.0-11.3 HA PHE 92 - HG LEU 393 far 0 94 0 - 9.0-16.5 HA ILE 100 - HG LEU 93 far 0 94 0 - 9.0-12.4 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 31 99 33 97 2.9-7.2 1270/6.0=43, 2653/5.6=43, ~2684=39, 7.4=27...(13) QD ARG 74 - QB PRO 375 far 5 99 5 - 4.9-14.2 HD3 PRO 75 - QB PRO 375 far 5 97 5 - 5.3-11.1 HD3 ARG 70 - QB PRO 375 far 4 71 5 - 4.0-15.0 HD3 ARG 70 - QB PRO 75 far 2 71 3 - 5.0-8.5 HD2 ARG 44 - QB PRO 375 far 0 99 0 - 8.0-23.1 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 2 out of 9 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 QD ARG 74 + QG PRO 75 OK 37 97 40 95 2.7-6.6 ~2684=37, 2653/5.2=36, 1270/5.9=33, 2675/2.2=25...(14) QD ARG 74 - QG PRO 375 far 7 97 8 - 3.6-13.9 HD3 ARG 70 - QG PRO 75 far 6 83 8 - 4.6-7.3 HD3 PRO 75 - QG PRO 375 far 5 99 5 - 3.7-11.0 HD3 ARG 70 - QG PRO 375 far 4 83 5 - 4.6-14.2 HD2 ARG 44 - QG PRO 375 far 0 100 0 - 6.2-23.1 HD2 ARG 44 - HG LEU 93 far 0 97 0 - 9.5-20.9 HD2 ARG 44 - QG PRO 75 far 0 100 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.32: H LEU 73 + HD3 PRO 75 OK 32 100 33 99 3.1-6.4 290/2704=76, 319/2688=56, 1928/6.9=36, 106/6.9=34...(13) H LEU 73 - HD3 PRO 375 far 15 100 15 - 4.9-16.2 Violated in 20 structures by 0.98 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.95: H ARG 74 + HD3 PRO 75 OK 95 100 95 100 2.1-4.0 2706/1.8=63, 4.8=62, 314/2688=49, 290/2703=41...(21) H ARG 74 - HD3 PRO 375 far 5 100 5 - 4.0-14.1 Violated in 0 structures by 0.00 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 2.6-4.0 310/1.8=93, 5.6=87, 2719/2.2=86, 1008/8315=63...(12) H GLU 76 - HD3 PRO 375 far 5 97 5 - 5.1-10.8 Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.62 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 3.5-4.7 2704/1.8=89, 4.8=89, 3.9/2684=65, 314/2687=50...(20) H ARG 74 - HD2 PRO 375 far 5 100 5 - 3.9-15.0 Violated in 1 structures by 0.00 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: H LEU 73 + HD2 PRO 75 far 10 100 10 - 4.7-7.1 H LEU 73 + HD2 PRO 375 far 5 100 5 - 5.1-17.0 Violated in 20 structures by 1.74 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.78: H ARG 78 + HA PRO 75 OK 78 83 100 94 2.8-3.7 4.1/2676=44, 306/3.5=43, 1647/1643=29, 1738/2694=24...(10) H LEU 84 - HA PRO 75 far 17 100 18 - 4.5-7.6 H ARG 78 - HA PRO 375 far 0 83 0 - 6.7-12.6 H LEU 84 - HA PRO 375 far 0 100 0 - 8.2-13.2 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 3.2-3.6 3.5=100 H GLU 76 - HA PRO 375 far 0 97 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 7 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 1.8-4.6 3294/2.1=87, 3300/2.1=84, 765/3.0=82, 2.9/389=78...(16) H LEU 62 - HG LEU 93 far 0 85 0 - 5.4-12.2 H LEU 62 - HG LEU 393 far 0 85 0 - 5.8-15.6 H LEU 93 - HG LEU 393 far 0 97 0 - 8.0-19.5 H LEU 45 - QG PRO 375 far 0 71 0 - 8.6-23.8 H GLN 64 - HG LEU 93 far 0 95 0 - 9.4-15.4 H GLN 64 - HG LEU 393 far 0 95 0 - 9.7-18.8 Violated in 1 structures by 0.00 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 1.9-3.0 4.8=100 H GLU 76 - QG PRO 375 far 2 100 3 - 5.2-10.7 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 93 95 100 98 2.0-2.4 3.2=70, 1611/1.8=52, 1617/3.9=27, 4.0/233=25...(20) QD1 LEU 122 - HG13 ILE 400 far 4 87 5 - 1.9-14.0 QD2 LEU 122 - HG13 ILE 400 far 2 85 3 - 2.7-14.2 QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 3.7-8.4 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 4.1-5.8 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 4.2-14.8 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 4.2-6.8 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 4.8-10.0 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 5.4-11.0 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 5.7-12.6 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 6 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 400 far 0 99 0 - 3.8-12.3 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 3.9-8.2 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 4.6-10.1 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 8.6-12.9 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 HG13 ILE 100 - QD1 ILE 400 far 0 99 0 - 4.8-10.0 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: QD2 LEU 89 + QD1 ILE 400 far 0 71 0 - 7.5-12.6 QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 7.5-10.8 QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 7.9-10.1 QD1 LEU 65 + QD1 ILE 400 far 0 98 0 - 8.9-11.6 Violated in 20 structures by 4.59 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 2 out of 14 assignments used, quality = 0.53: HB2 GLN 101 + QD1 ILE 100 OK 36 99 40 92 2.6-5.7 3476/2.1=55, 4.0/3489=26, 3532/3488=18, 3.0/3501=15...(15) HG3 GLN 101 + QD1 ILE 100 OK 27 96 35 79 1.9-6.1 ~3476=22, 4.9/3489=21, 3.8/3501=12, 1.8/3504=11...(16) HB2 GLN 101 - QD1 ILE 400 far 15 99 15 - 3.6-12.3 HB3 PRO 58 - QD1 ILE 100 poor 10 97 25 42 3.0-6.8 245/3486=14, 232/3485=13, 1747/3472=12, 3379/2728=4...(6) HG3 GLN 101 - QD1 ILE 400 far 10 96 10 - 3.0-13.1 QB GLU 99 - QD1 ILE 100 far 0 85 0 - 4.0-5.8 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 5.5-7.5 QB GLU 99 - QD1 ILE 400 far 0 85 0 - 5.5-11.5 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 6.4-9.0 HB2 GLU 125 - QD1 ILE 400 far 0 99 0 - 6.4-16.4 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 6.6-12.4 QB GLN 105 - QD1 ILE 400 far 0 57 0 - 7.6-15.1 QG PRO 126 - QD1 ILE 400 far 0 100 0 - 8.2-16.9 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 8.6-14.1 Violated in 19 structures by 1.15 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 12 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.5-3.3 2.3/2728=63, 2.3/2731=55, 3386/2.1=50, 2.3/2727=30...(26) HB VAL 119 + QD1 ILE 100 OK 38 73 95 55 1.5-4.3 3.0/2730=32, ~3953=24, ~3945=8, ~3946=3 HG2 PRO 97 - QD1 ILE 400 far 5 97 5 - 3.3-10.5 HB VAL 119 - QD1 ILE 400 far 4 73 5 - 3.6-8.7 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.8-11.8 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 6.2-14.8 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 6.6-9.4 QB GLN 107 - QD1 ILE 400 far 0 100 0 - 7.0-12.9 HG3 GLU 114 - QD1 ILE 400 far 0 73 0 - 8.6-15.5 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 8.9-13.5 HB2 PRO 126 - QD1 ILE 400 far 0 87 0 - 9.1-18.8 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.05 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.6-4.8 3.0/2728=93, 3.0/2731=86, 3395/2.1=81, 2.3/2726=70...(25) HB2 PRO 97 - QD1 ILE 400 far 10 97 10 - 3.1-12.0 HB3 PHE 50 - QD1 ILE 100 far 0 78 0 - 9.8-12.7 Violated in 4 structures by 0.03 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 1.3-2.3 1.8/2731=61, 2.3/2726=45, 3327/3472=38, 1614/3.0=32...(25) HD3 PRO 97 - QD1 ILE 400 far 5 100 5 - 3.2-9.6 QD ARG 103 - QD1 ILE 100 far 0 99 0 - 4.5-7.5 QD ARG 103 - QD1 ILE 400 far 0 99 0 - 6.8-12.0 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.9-11.6 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 8.2-15.6 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.36: QD ARG 123 + QD1 ILE 100 OK 36 100 55 66 1.7-5.7 4040/3485=28, 4026=17, ~4039=16, ~625=9...(9) QD ARG 123 - QD1 ILE 400 far 5 100 5 - 4.1-10.3 Violated in 10 structures by 0.30 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 = 0.79: HA VAL 119 + QD1 ILE 100 OK 79 92 100 86 2.7-4.8 3948/3472=45, ~3953=40, 3945/2.1=26, 3.0/2726=24...(7) HA VAL 119 - QD1 ILE 400 far 5 92 5 - 1.5-9.5 Violated in 4 structures by 0.01 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 1 out of 18 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.6-3.4 1.8/2728=80, 2.3/2726=51, 3412=50, 3375/2.1=45...(26) HA GLU 54 - QD1 ILE 100 poor 18 92 20 - 3.6-6.5 HD3 PRO 58 - QD1 ILE 100 far 12 100 13 - 4.1-6.0 HD3 PRO 98 - QD1 ILE 100 far 6 85 8 - 3.9-6.3 HD2 PRO 97 - QD1 ILE 400 far 5 100 5 - 1.8-9.5 HD3 PRO 58 - QD1 ILE 400 lone 4 100 38 12 3.2-10.2 2160/237=6, 40/249=3, 1108/3374=2, 2163/851=1 HD3 PRO 98 - QD1 ILE 400 far 4 85 5 - 3.6-13.4 HA3 GLY 94 - QD1 ILE 400 far 3 63 5 - 3.6-14.3 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 5.2-7.0 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 5.6-11.0 HA GLU 113 - QD1 ILE 400 far 0 87 0 - 6.0-13.4 HA VAL 104 - QD1 ILE 400 far 0 85 0 - 6.9-12.9 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 7.3-8.5 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 8.0-18.9 HD2 PRO 126 - QD1 ILE 400 far 0 99 0 - 8.1-17.6 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 8.4-14.6 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 8.4-15.4 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 4.37 A increased from 3.49 A): 1 out of 5 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 3.2-4.2 4.2=100 HA ILE 100 - QD1 ILE 400 far 0 99 0 - 6.6-11.6 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 7.6-9.0 HA PHE 92 - QD1 ILE 400 far 0 68 0 - 7.7-12.4 HA GLU 90 - QD1 ILE 400 far 0 85 0 - 8.4-17.9 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 3.4-3.9 3.9=100 HA ILE 100 - HG13 ILE 400 far 0 93 0 - 7.2-15.9 Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 H GLU 76 - HA GLU 376 far 0 100 0 - 6.3-9.3 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 1.8-4.0 1005=97, 1011/1.8=90, 3.0/2748=78, 294/5.0=56...(11) H GLU 76 - HG2 GLU 376 far 5 100 5 - 5.1-9.7 Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.0-2.8 3.1=100 H GLU 76 - QB GLU 376 far 0 100 0 - 5.1-7.3 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.6-3.6 1011=99, 1005/1.8=90, 294/2755=61, ~2748=54...(10) H GLU 76 - HG3 GLU 376 far 5 100 5 - 4.3-9.4 Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.04 A increased from 3.40 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 3.3-3.9 3.9=100 HG3 GLU 76 - HA GLU 376 far 2 100 3 - 4.4-9.6 HG2 PRO 40 - HA GLU 376 far 0 81 0 - 7.0-21.3 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 7.5-14.7 HB2 PRO 38 - HA GLU 76 far 0 81 0 - 8.9-20.3 HG2 GLU 41 - HA GLU 76 far 0 63 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.93 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.3-3.8 3.9=100 HG2 GLU 76 - HA GLU 376 far 5 99 5 - 4.0-9.3 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 7 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLU 76 - QB GLU 376 far 5 100 5 - 3.5-6.8 HG2 PRO 40 - QB GLU 376 far 0 81 0 - 4.3-18.0 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 5.1-13.4 HB2 PRO 38 - QB GLU 76 far 0 81 0 - 7.2-17.6 HG2 GLU 41 - QB GLU 76 far 0 63 0 - 7.3-16.6 HG2 GLU 41 - QB GLU 376 far 0 63 0 - 7.6-21.0 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 2 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.3-2.4 2.5=100 HG2 GLU 76 - QB GLU 376 far 12 99 13 - 3.4-7.2 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.3-3.9 3.9=100 HA ARG 103 - QG GLU 125 far 5 71 8 - 4.1-14.1 HA GLU 76 - HG3 GLU 376 far 2 100 3 - 4.4-9.6 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 4.9-13.9 HA ARG 103 - QG GLU 425 far 0 71 0 - 5.2-23.0 HA LEU 118 - QG GLU 125 far 0 81 0 - 5.7-11.7 HA3 GLY 39 - HG3 GLU 376 far 0 93 0 - 7.5-21.8 HA GLU 67 - HG3 GLU 376 far 0 92 0 - 8.7-16.5 HA2 GLY 57 - QG GLU 125 far 0 76 0 - 9.0-16.8 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.86 A increased from 3.64 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.3-3.8 3.9=97, 3.0/1005=52, ~1011=36, ~2741=31...(8) HA GLU 76 - HG2 GLU 376 far 5 100 5 - 4.0-9.3 HA3 GLY 39 - HG2 GLU 76 far 0 93 0 - 6.0-14.7 HA3 GLY 39 - HG2 GLU 376 far 0 93 0 - 8.0-20.5 HA GLU 67 - HG2 GLU 376 far 0 92 0 - 9.0-17.8 Violated in 0 structures by 0.00 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 8 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 - 2.6-9.6 HB2 PRO 98 - QG GLU 125 far 2 81 3 - 2.9-17.5 QG GLN 105 - QG GLU 425 far 0 80 0 - 5.8-22.6 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 7.1-21.4 QG GLN 105 - QG GLU 125 far 0 80 0 - 7.3-17.3 HG2 GLN 101 - QG GLU 425 far 0 64 0 - 8.9-20.5 HG2 GLN 101 - QG GLU 125 far 0 64 0 - 9.0-16.4 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 6 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 - 2.6-9.6 HG2 PRO 40 - HG2 GLU 376 far 0 81 0 - 4.8-19.1 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 5.4-13.8 HG2 GLU 41 - HG2 GLU 376 far 0 63 0 - 7.8-22.3 HG2 GLU 41 - HG2 GLU 76 far 0 63 0 - 8.2-17.7 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.25 A increased from 3.58 A): 3 out of 20 assignments used, quality = 0.97: QG1 VAL 77 + HG3 GLU 76 OK 86 93 93 99 2.2-4.7 2779/1.8=83, 4.0/2755=44, 2.1/8159=42, 8200=38...(11) QG2 VAL 77 + HG3 GLU 76 OK 72 100 73 100 3.1-5.0 ~2779=61, 1737/2755=52, 8159=47, 1731/2.5=40...(14) QG1 VAL 77 + HG3 GLU 376 OK 21 93 48 48 1.9-9.5 ~1731=15, 2770/1011=10, 2754/1.8=9, 2.1/8159=8...(9) QD1 LEU 122 - QG GLU 125 far 11 62 18 - 2.5-8.6 QG2 VAL 77 - HG3 GLU 376 far 10 100 10 - 4.2-11.4 QD2 LEU 122 - QG GLU 125 poor 7 60 38 32 2.2-7.5 3079/6.9=22, 3052=7, 4039/8.1=6 QG2 ILE 100 - QG GLU 125 far 2 76 3 - 3.8-9.8 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.8-11.8 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 6.2-14.8 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.4-10.8 QQG VAL 104 - QG GLU 425 far 0 68 0 - 6.4-15.8 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 6.9-17.0 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 7.0-16.2 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 7.0-17.8 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 7.8-12.0 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 9.0-11.8 QD2 LEU 118 - QG GLU 425 far 0 50 0 - 9.1-19.7 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 8 assignments used, quality = 0.91: QG1 VAL 77 + HG2 GLU 76 OK 84 93 93 97 1.9-3.3 2779=72, 8200/1.8=29, 2763/5.0=24, ~8159=24...(12) QG2 VAL 77 + HG2 GLU 76 OK 46 100 48 97 1.9-5.2 2.1/2779=60, 1737/5.0=32, 8159/1.8=31, 1731/2.5=30...(14) QG1 VAL 77 - HG2 GLU 376 poor 13 93 40 36 1.9-8.2 ~1731=10, 2779=7, 2770/1005=6, 2753/1.8=6...(8) QG2 VAL 77 - HG2 GLU 376 far 2 100 3 - 3.8-10.0 QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 8.2-12.0 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 8.8-12.8 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 3.2-4.2 1015/1.8=90, 5.0=85, 294/1011=73, 1737/8159=45...(9) H VAL 77 - HG3 GLU 376 far 5 100 5 - 4.5-10.8 H ARG 123 - QG GLU 125 far 2 62 3 - 5.1-8.3 H ALA 117 - QG GLU 125 far 0 54 0 - 9.3-15.9 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 3.1-4.0 4.0=100 H VAL 77 - QB GLU 376 poor 14 97 38 37 4.1-8.8 1737/1731=24, 4.0/3146=6, 1017=5, 2763/5.7=4 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 3.0-3.3 3.6=100 H VAL 77 - HA GLU 376 far 2 97 3 - 4.3-10.4 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 4.13 A increased from 3.88 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.1-4.2 1024=99, 1738/2.1=76, 295/4.0=65, 2764/2.1=54...(15) H ARG 78 - HB VAL 377 far 0 100 0 - 4.8-12.6 H LEU 84 - HB VAL 77 far 0 83 0 - 6.8-11.5 H LEU 84 - HB VAL 377 far 0 83 0 - 8.5-15.8 Violated in 1 structures by 0.01 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 11 assignments used, quality = 0.99: QD PHE 92 + QG1 VAL 88 OK 99 100 100 100 2.8-5.1 150=64, 2308/2262=58, 4.5/1169=45, 3192/5.8=36...(19) HE22 GLN 59 - QG1 VAL 388 far 2 99 3 - 5.4-13.6 QD PHE 92 - QG1 VAL 388 far 0 100 0 - 5.8-7.2 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.4-8.5 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 6.7-10.6 H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.6-10.8 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.6-10.5 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 7.7-10.8 H LEU 96 - QG1 VAL 388 far 0 91 0 - 8.0-14.5 H PHE 50 - QG1 VAL 388 far 0 70 0 - 8.6-15.2 HE22 GLN 107 - QG1 VAL 88 far 0 82 0 - 9.8-15.4 Violated in 1 structures by 0.01 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 = 0.71: QD PHE 47 + QG1 VAL 88 OK 71 84 85 100 4.3-6.3 3165/2.1=98, ~316=75, 2.2/2762=65, ~95=62...(11) QD PHE 47 - QG1 VAL 388 far 0 84 0 - 6.4-10.8 QD PHE 47 - QG1 VAL 77 far 0 85 0 - 8.8-11.7 Violated in 11 structures by 0.21 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 17 assignments used, quality = 0.97: QE PHE 47 + QG1 VAL 88 OK 94 99 95 100 3.1-4.8 2.2/8203=87, 316/2.1=82, 95/3.2=70, ~3165=53...(22) H GLU 67 + QG1 VAL 88 OK 41 93 45 99 3.9-7.1 3.8/3147=66, 210/2767=59, 3.6/2430=59, 953/8198=43...(9) QE PHE 47 - QG1 VAL 388 far 17 99 18 - 4.7-9.7 HH2 TRP 72 - QG1 VAL 388 far 5 73 8 - 4.5-11.4 H TRP 72 - QG1 VAL 77 far 0 63 0 - 5.1-6.6 H GLU 67 - QG1 VAL 388 far 0 93 0 - 5.5-10.9 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 5.6-10.0 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 6.0-7.4 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 6.1-12.7 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 6.3-11.2 HZ2 TRP 72 - QG1 VAL 377 far 0 98 0 - 6.5-12.8 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 6.7-9.5 H TRP 72 - QG1 VAL 377 far 0 63 0 - 6.9-10.3 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 8.1-13.2 QE PHE 47 - QG1 VAL 77 far 0 100 0 - 9.1-11.9 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.2-10.6 H GLU 67 - QG1 VAL 377 far 0 93 0 - 9.6-16.3 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 2.1-3.5 1737/2.1=83, 4.0=82, 2.9/672=71, 1016/2.1=62...(15) H VAL 77 - QG1 VAL 377 poor 10 97 43 24 3.5-8.9 294/2770=9, 4.0/3146=5, 1015/2779=4, 2755/2753=3...(7) H GLY 94 - QG1 VAL 388 far 4 88 5 - 4.1-12.8 H ALA 61 - QG1 VAL 88 far 0 100 0 - 5.9-7.6 H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.1-8.3 H ALA 61 - QG1 VAL 388 far 0 100 0 - 6.2-10.2 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 2.9-4.2 4.3=93, 1738/2.1=87, 3.6/672=72, 1024/2.1=64...(17) H ARG 78 - QG1 VAL 377 far 9 87 10 - 3.9-9.4 H LEU 84 - QG1 VAL 88 far 0 100 0 - 5.8-8.4 H LEU 84 - QG1 VAL 77 far 0 100 0 - 6.1-9.1 H LEU 84 - QG1 VAL 377 far 0 100 0 - 6.3-11.9 H LEU 84 - QG1 VAL 388 far 0 100 0 - 8.0-11.0 H CYS 49 - QG1 VAL 88 far 0 88 0 - 8.7-11.9 H CYS 49 - QG1 VAL 388 far 0 88 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.4-3.4 4.1=90, 3159/2.1=62, 365/4.0=46, 1138/2.1=30...(20) H SER 79 - QG1 VAL 77 far 5 99 5 - 3.8-7.0 H LEU 89 - QG1 VAL 388 far 3 70 5 - 4.4-8.1 H LEU 68 - QG1 VAL 88 far 0 82 0 - 5.0-7.7 H SER 79 - QG1 VAL 377 far 0 99 0 - 5.2-10.8 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.5-7.1 H ALA 116 - QG1 VAL 388 far 0 65 0 - 7.0-10.7 H LEU 68 - QG1 VAL 388 far 0 82 0 - 7.3-11.8 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 3 assignments used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 3.6-4.8 1036=94, 1035/1729=84, 4.6/1738=78, 328/5.7=61...(13) H SER 79 - QG2 VAL 377 far 0 99 0 - 7.4-12.4 H LEU 68 - QG2 VAL 77 far 0 83 0 - 9.8-12.3 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 = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 1.6-4.3 945=92, 944/2.1=73, 3.3/3147=62, 3.0/2430=54...(21) H ARG 66 - QG1 VAL 388 far 5 97 5 - 4.4-9.0 Violated in 6 structures by 0.09 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 2.1-3.9 4.0=98, 3161/2.1=84, 3160/2.1=71, 401/4.1=48...(24) H VAL 88 - QG1 VAL 388 poor 9 97 23 42 3.6-8.3 1123/8282=15, 1124/2262=10, 3093/6.2=6, 368/1159=5...(9) H VAL 88 - QG1 VAL 77 far 0 97 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.98: H PHE 92 + QG1 VAL 88 OK 97 100 98 100 2.6-5.0 1169=77, 1165/2.1=61, 3158/3.2=50, 4.5/2760=48...(16) H PHE 92 + QG1 VAL 388 OK 42 100 48 89 3.5-9.9 1170/8282=72, 1169=22, 413/1159=18, 1172/2262=17...(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 = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 2.8-4.9 294/4.0=82, 1005/2779=74, 1741/2.1=63, 296/4.3=62...(14) H GLU 76 + QG1 VAL 377 OK 37 100 53 69 1.6-10.4 1741/2.1=21, ~1731=18, 1007=14, ~1736=12...(10) Violated in 0 structures by 0.00 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 2.9=100 H VAL 77 - HA VAL 377 far 0 97 0 - 5.6-10.7 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.2-3.5 3.6=100 H ARG 78 - HA VAL 377 far 0 87 0 - 6.7-11.0 H LEU 84 - HA VAL 77 far 0 100 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 3.4-3.9 4.0=100 H VAL 77 - HB VAL 377 far 2 97 3 - 4.0-12.3 Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 2 out of 11 assignments used, quality = 0.67: HG2 ARG 78 + HB VAL 77 OK 54 90 63 96 3.0-6.6 2.9/2776=47, 2817/2.1=33, ~1729=30, 1.8/2792=29...(13) QE MET 83 + HB VAL 77 OK 28 97 35 82 3.1-5.2 1645/2776=39, 1018/4.0=18, 1647/4.4=17, 8124=15...(14) HB3 ARG 74 - HB VAL 77 far 0 95 0 - 4.5-7.5 HB3 ARG 74 - HB VAL 377 far 0 95 0 - 4.7-15.8 QE MET 83 - HB VAL 377 far 0 97 0 - 4.9-10.9 QB LEU 84 - HB VAL 377 far 0 60 0 - 7.2-14.6 HG2 ARG 78 - HB VAL 377 far 0 90 0 - 8.2-13.1 QB LEU 84 - HB VAL 77 far 0 60 0 - 8.3-11.7 HG LEU 86 - HB VAL 77 far 0 81 0 - 8.4-12.6 HG LEU 87 - HB VAL 77 far 0 73 0 - 8.5-13.2 HB2 LEU 86 - HB VAL 77 far 0 83 0 - 9.6-14.7 Violated in 8 structures by 0.29 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.42: HB3 ARG 78 + HB VAL 77 OK 42 100 43 100 3.4-5.4 1729/2.1=81, 1026/2759=57, 2.9/2775=48, 2.9/2792=41...(12) HB3 LYS 80 - HB VAL 377 far 4 71 5 - 4.5-19.6 HG3 ARG 70 - HB VAL 377 far 0 100 0 - 5.2-19.5 HB3 ARG 78 - HB VAL 377 far 0 100 0 - 7.5-13.5 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 9.7-11.3 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 9.7-12.0 Violated in 19 structures by 1.29 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 7.0-9.8 HB2 LEU 87 + QG2 VAL 377 far 0 71 0 - 9.8-12.0 HB VAL 88 + QG2 VAL 77 far 0 60 0 - 9.9-13.0 Violated in 20 structures by 4.30 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 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 388 far 2 95 3 - 3.3-11.4 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 3.4-7.8 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 4.6-6.6 HB VAL 77 - QG1 VAL 377 far 0 81 0 - 5.0-7.0 HG3 GLU 81 - QG1 VAL 377 far 0 99 0 - 5.5-16.5 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 6.2-10.3 HG3 GLU 41 - QG1 VAL 377 far 0 87 0 - 7.1-16.8 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 7.5-9.9 HB2 MET 83 - QG1 VAL 388 far 0 98 0 - 8.1-12.1 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 8.6-12.8 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.6-13.5 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 8.6-12.4 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.9-10.9 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 1 out of 16 assignments used, quality = 0.69: HG2 GLU 76 + QG1 VAL 77 OK 69 85 93 87 1.9-3.3 2754=31, 1015/4.0=25, ~8159=17, 1.8/2753=16...(12) HG2 GLU 76 - QG1 VAL 377 poor 6 85 28 28 1.9-8.2 ~1731=7, 2754=5, 1005/2770=5, 2.5/3146=5...(7) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 5.5-8.5 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.7-8.9 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 7.2-8.9 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.3-8.8 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 7.8-13.2 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 7.8-11.7 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.1-10.5 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 8.3-13.0 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 8.4-13.7 HG2 GLU 85 - QG1 VAL 77 far 0 78 0 - 8.6-12.0 HG2 GLU 85 - QG1 VAL 377 far 0 78 0 - 8.8-14.1 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 9.5-11.0 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.6-12.7 HG2 GLN 101 - QG1 VAL 388 far 0 99 0 - 9.8-15.4 Violated in 3 structures by 0.01 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.90: HG2 MET 83 + HB2 ARG 78 OK 90 97 93 100 2.8-4.8 2946/1.8=94, ~2953=72, ~1645=65, 1022/4.1=52...(8) HG2 MET 83 - HB2 ARG 378 far 0 97 0 - 9.2-18.2 Violated in 0 structures by 0.00 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 2.1-3.2 3.5=100 HD3 ARG 78 - HB3 ARG 378 far 0 97 0 - 6.5-15.8 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 6.8-9.5 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 78 - HB3 ARG 378 far 0 100 0 - 8.3-17.5 HB3 LEU 87 - HB3 ARG 78 far 0 90 0 - 9.6-12.4 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 - 8.1-10.9 Violated in 20 structures by 4.03 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 2.1-3.6 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 6 78 8 - 5.2-8.8 HE2 LYS 80 - HB3 ARG 378 lone 5 78 38 14 2.5-17.7 1.8/2872=7, 2.5/2878=4, 278/1.8=3, ~277=1 HD2 ARG 78 - HB3 ARG 378 far 0 100 0 - 7.0-17.2 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.5-3.0 3.0=100 HA ARG 78 - HB3 ARG 378 far 0 99 0 - 8.0-16.4 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.53 A increased from 4.26 A): 2 out of 7 assignments used, quality = 0.90: QG2 VAL 77 + HG3 ARG 78 OK 85 97 88 100 1.3-5.7 1729/2.9=75, 1738/2831=56, 2817/1.8=55, 2.1/2792=52...(15) QG1 VAL 77 + HG3 ARG 78 OK 35 99 35 100 3.0-7.0 2.1/2792=52, ~1729=48, 4.3/2831=48, ~2776=44...(16) QD2 LEU 86 - HG3 ARG 78 far 2 99 3 - 4.9-8.6 QG1 VAL 77 - HG3 ARG 378 far 0 99 0 - 6.1-11.3 QG2 VAL 77 - HG3 ARG 378 far 0 97 0 - 7.0-12.3 QD2 LEU 86 - HG3 ARG 378 far 0 99 0 - 9.5-15.8 Violated in 1 structures by 0.05 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.0-3.5 3.8=100 HA ARG 78 - HG3 ARG 378 far 0 99 0 - 7.6-17.7 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 40 + HG3 ARG 78 far 0 71 0 - 8.1-14.5 Violated in 20 structures by 5.71 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 2.1-3.5 3.8=100 HA ARG 78 - HG2 ARG 378 far 0 89 0 - 6.9-16.0 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 + HB3 GLU 53 far 7 56 13 - 4.1-11.6 HA HIS 51 + HB3 GLU 53 far 0 58 0 - 5.6-7.2 HA PRO 97 + HB3 GLU 353 far 0 56 0 - 8.1-20.8 HA HIS 51 + HB3 GLU 353 far 0 58 0 - 8.4-21.1 Violated in 20 structures by 1.26 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 11 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 29 97 33 94 2.8-5.2 1645/2.9=52, 1642/3.0=35, 2797/3.0=17, 277/2.9=16...(15) HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 4.9-9.9 QE MET 83 - HG3 ARG 378 far 0 97 0 - 5.6-12.9 QB LEU 84 - HG3 ARG 378 far 0 60 0 - 6.1-16.4 HB3 ARG 74 - HG3 ARG 378 far 0 95 0 - 7.2-17.8 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 7.2-11.6 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 7.2-11.1 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 8.4-13.1 HG2 ARG 78 - HG3 ARG 378 far 0 90 0 - 8.8-17.0 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 9.1-13.4 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 = 0.90: HB VAL 77 + HG3 ARG 78 OK 90 100 90 100 2.0-6.2 2776/2.9=90, ~1729=69, 1024/2831=67, 2.1/2786=67...(13) HB VAL 77 - HG3 ARG 378 far 0 100 0 - 8.5-14.7 Violated in 6 structures by 0.11 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 - 5.8-11.4 HD3 ARG 78 - HG3 ARG 378 far 0 97 0 - 8.4-17.6 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 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 7 95 8 - 2.5-20.6 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 6.0-11.5 HD2 ARG 78 - HD3 ARG 378 far 0 100 0 - 7.3-17.9 Violated in 0 structures by 0.00 A. Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A): 1 out of 10 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD3 ARG 366 far 0 57 0 - 4.3-21.1 HB3 TRP 72 - HD2 ARG 366 far 0 54 0 - 5.1-21.2 HD3 ARG 78 - HD2 ARG 378 far 0 99 0 - 7.3-17.9 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 8.7-14.0 QB TYR 52 - HD2 ARG 366 far 0 67 0 - 8.9-17.0 QB TYR 52 - HD3 ARG 366 far 0 70 0 - 9.1-18.1 HB3 TRP 72 - HD3 ARG 66 far 0 57 0 - 9.4-14.0 HB3 TRP 72 - HD2 ARG 66 far 0 54 0 - 9.8-14.2 QB TYR 52 - HD2 ARG 66 far 0 67 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 11 assignments used, quality = 0.95: 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 53 97 58 95 1.6-5.2 1642/1.8=57, 1645/3.5=55, 5.2/2812=22, 277/3.5=18...(12) QE MET 83 - HD3 ARG 378 far 5 97 5 - 4.2-12.0 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 5.7-10.5 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 6.2-10.2 HB3 ARG 74 - HD3 ARG 378 far 0 95 0 - 6.8-18.4 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 6.9-15.0 HG2 ARG 78 - HD3 ARG 378 far 0 90 0 - 7.0-15.9 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 7.1-10.3 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 8.1-11.5 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.4-3.8 3.5=100 HB2 ARG 78 - HD3 ARG 378 far 0 100 0 - 7.5-17.3 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 9.1-12.9 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 poor 17 85 20 - 2.8-20.8 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 7.3-11.2 HG3 ARG 78 - HD3 ARG 378 far 0 100 0 - 8.4-17.6 HB2 ARG 44 - HD3 ARG 78 far 0 76 0 - 9.5-14.9 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 5 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.1-3.2 3.5=100 HB3 ARG 78 - HD3 ARG 378 far 0 100 0 - 6.5-15.8 HG3 ARG 70 - HD3 ARG 378 far 0 100 0 - 8.0-21.6 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 78 far 5 98 5 - 4.7-7.2 ?HB3 LEU 73 + HD3 ARG 78 far 2 91 3 - 4.8-9.2 QD1 LEU 86 + HD3 ARG 378 far 0 98 0 - 8.4-16.2 Violated in 20 structures by 0.88 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.10 A increased from 4.80 A): 2 out of 7 assignments used, quality = 0.97: QG2 VAL 77 + HD3 ARG 78 OK 92 97 95 100 1.9-5.4 1729/3.5=79, 1738/2837=55, 2786/3.0=55, 2817/3.0=52...(15) QG1 VAL 77 + HD3 ARG 78 OK 57 99 58 99 1.9-7.1 4.3/2837=50, ~2792=43, ~2775=40, ~2786=37...(14) ?HB3 LEU 73 - HD3 ARG 78 far 12 100 13 - 4.8-9.2 QD2 LEU 86 - HD3 ARG 78 far 2 99 3 - 5.0-7.0 QG1 VAL 77 - HD3 ARG 378 far 0 99 0 - 5.7-10.5 QG2 VAL 77 - HD3 ARG 378 far 0 97 0 - 5.8-11.5 QD2 LEU 86 - HD3 ARG 378 far 0 99 0 - 8.9-14.4 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 34 assignments used, quality = 0.98: HG3 MET 83 + HD2 ARG 78 OK 93 99 95 99 2.8-5.9 2953/3.5=78, 3.3/1642=76, 2981/1067=34, 8.1/2836=27...(7) QB GLU 67 + HD2 ARG 66 OK 46 46 100 100 2.2-5.8 2235/2.5=86, ~953=55, ~2459=51, ~2456=51...(11) QB GLU 67 + HD3 ARG 66 OK 45 48 93 100 2.6-5.7 2235/2.5=86, ~949=55, ~953=55, ~2459=51...(12) HB2 LEU 68 - HD3 ARG 366 poor 17 53 33 - 4.4-19.3 QB GLU 85 - HD3 ARG 66 poor 14 50 28 - 5.0-12.8 HB2 LEU 68 - HD2 ARG 366 poor 13 51 25 - 4.0-18.8 QB GLU 85 - HD2 ARG 66 poor 10 48 20 - 4.7-12.6 QB GLU 85 - HD3 ARG 366 far 2 50 5 - 3.8-12.9 QB GLU 85 - HD2 ARG 366 far 2 48 5 - 4.0-13.3 HB3 GLN 64 - HD2 ARG 66 far 2 68 3 - 6.0-9.5 HB2 LEU 68 - HD2 ARG 66 far 1 51 3 - 5.7-10.7 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 6.7-11.7 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 6.8-12.0 HG3 MET 83 - HD2 ARG 366 far 0 66 0 - 7.0-20.2 QG GLU 90 - HD3 ARG 366 far 0 70 0 - 7.0-19.6 QB GLU 67 - HD3 ARG 366 far 0 48 0 - 7.0-14.5 QG GLU 90 - HD2 ARG 366 far 0 67 0 - 7.0-19.3 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 7.1-9.8 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 7.2-10.8 HB3 GLN 64 - HD3 ARG 366 far 0 70 0 - 7.2-19.3 QB GLU 67 - HD2 ARG 366 far 0 46 0 - 7.3-14.0 HG3 MET 83 - HD3 ARG 366 far 0 69 0 - 7.3-19.5 QB GLN 71 - HD3 ARG 366 far 0 70 0 - 7.4-18.1 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 7.6-16.8 HB3 GLN 64 - HD2 ARG 366 far 0 68 0 - 7.6-18.3 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 7.8-11.2 QB GLN 71 - HD2 ARG 366 far 0 68 0 - 7.9-18.0 QB GLU 85 - HD2 ARG 378 far 0 81 0 - 7.9-19.0 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 8.1-17.8 HG3 MET 83 - HD2 ARG 378 far 0 99 0 - 8.5-17.2 HB2 GLU 60 - HD2 ARG 366 far 0 53 0 - 9.2-17.8 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.5-12.9 QG GLU 90 - HD2 ARG 66 far 0 67 0 - 9.6-14.3 QG GLU 90 - HD3 ARG 66 far 0 70 0 - 9.9-14.7 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 37 assignments used, quality = 0.97: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.4-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 66 97 73 94 2.4-4.2 1645/3.5=48, 1642=48, 2797/1.8=24, 1034/1029=18...(13) QB ARG 48 - HD2 ARG 366 far 8 68 13 - 2.3-20.7 HG LEU 87 - HD3 ARG 366 far 6 45 13 - 2.5-15.3 QB ARG 48 - HD3 ARG 366 far 5 71 8 - 3.1-21.0 HG LEU 87 - HD2 ARG 366 far 4 43 10 - 3.1-15.6 QB LEU 84 - HD3 ARG 366 far 3 35 8 - 2.3-11.4 QB LEU 84 - HD2 ARG 366 far 3 34 8 - 2.5-11.8 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 4.2-9.6 QB LEU 84 - HD3 ARG 66 far 0 35 0 - 4.3-9.0 QE MET 83 - HD2 ARG 378 far 0 97 0 - 4.7-12.7 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 6.3-10.0 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 6.4-10.7 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 6.6-15.2 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 6.8-20.2 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 7.2-19.5 HB2 LEU 45 - HD3 ARG 366 far 0 35 0 - 7.3-26.9 HB2 LEU 45 - HD2 ARG 366 far 0 34 0 - 7.3-26.8 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 7.4-19.0 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 7.4-19.6 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 7.6-11.3 QE MET 83 - HD3 ARG 366 far 0 65 0 - 7.7-14.7 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 7.8-9.7 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 7.8-11.3 HG2 ARG 78 - HD2 ARG 378 far 0 90 0 - 7.8-17.4 QE MET 83 - HD2 ARG 366 far 0 62 0 - 7.9-15.4 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 8.1-12.0 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 8.1-11.3 QE MET 83 - HD3 ARG 66 far 0 65 0 - 8.2-12.4 QE MET 83 - HD2 ARG 66 far 0 62 0 - 8.3-12.9 HB3 ARG 74 - HD2 ARG 378 far 0 95 0 - 8.5-16.7 HB3 GLU 41 - HD2 ARG 366 far 0 62 0 - 8.6-28.2 HB3 ARG 74 - HD3 ARG 366 far 0 62 0 - 9.0-19.4 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 9.2-15.6 HB3 GLU 41 - HD3 ARG 366 far 0 65 0 - 9.2-28.0 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 9.4-15.9 HB3 ARG 74 - HD2 ARG 366 far 0 60 0 - 9.5-20.0 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 16 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HD3 ARG 366 far 6 46 13 - 2.6-23.6 HB2 ARG 44 - HD2 ARG 366 far 4 44 10 - 2.5-23.6 HB3 LYS 80 - HD2 ARG 378 lone 1 85 25 6 3.0-19.3 3.0/2856=1, 2857=1, 1.8/290=1, 3.3/2880=1 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 5.5-14.6 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 5.9-15.2 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 7.9-10.4 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 8.3-16.1 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 8.4-14.7 HG3 ARG 78 - HD2 ARG 378 far 0 100 0 - 9.2-19.1 HB2 ARG 44 - HD2 ARG 78 far 0 76 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 1 out of 23 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.1-3.6 3.5=100 QB ALA 63 - HD3 ARG 66 far 10 57 18 - 3.3-6.4 QB ALA 63 - HD2 ARG 66 far 7 54 13 - 3.2-6.2 HB3 LEU 68 - HD3 ARG 366 far 6 57 10 - 3.9-20.6 HG3 ARG 70 - HD3 ARG 66 far 2 70 3 - 3.6-10.0 HB3 LEU 68 - HD2 ARG 366 far 0 54 0 - 4.4-20.1 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 4.6-10.0 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 6.5-10.9 HB3 ARG 78 - HD2 ARG 378 far 0 100 0 - 7.0-17.2 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 7.4-10.9 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 7.7-11.9 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 8.0-15.7 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 8.1-12.1 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 8.2-16.8 HG3 ARG 70 - HD3 ARG 366 far 0 70 0 - 8.7-13.7 HG3 ARG 70 - HD2 ARG 366 far 0 67 0 - 9.1-14.3 HG3 ARG 70 - HD2 ARG 378 far 0 100 0 - 9.1-19.9 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 9.4-13.3 Violated in 1 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 2.2-3.8 3.5=100 HB3 LEU 87 - HD3 ARG 366 poor 13 58 23 - 2.0-15.8 HB3 LEU 87 - HD2 ARG 366 poor 13 56 23 - 1.3-15.8 QB GLN 91 - HD2 ARG 366 poor 11 48 23 - 1.9-16.7 QB GLN 91 - HD3 ARG 366 far 6 50 13 - 2.2-17.5 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 7.2-15.4 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 7.2-18.0 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 7.4-10.4 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 7.4-11.0 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 7.5-17.9 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 7.6-10.7 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 7.6-15.9 HB2 ARG 78 - HD2 ARG 378 far 0 100 0 - 8.2-18.8 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 8.4-10.9 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 8.7-13.3 Violated in 3 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 5.30 A increased from 4.47 A): 4 out of 23 assignments used, quality = 0.99: QG2 VAL 77 + HD2 ARG 78 OK 93 97 95 100 2.3-5.8 1729/3.5=82, 1738/1020=60, 2786/3.0=58, 1036/1029=58...(16) QG1 VAL 77 + HD2 ARG 78 OK 57 99 58 100 2.0-7.5 4.3/1020=58, 5.7/273=47, ~2792=47, ~2775=43...(15) QG1 VAL 88 + HD2 ARG 66 OK 45 62 73 100 3.1-6.9 3147/3.2=84, ~3144=73, 8198/2.5=73, ~3145=67...(16) QG1 VAL 88 + HD3 ARG 66 OK 40 65 63 100 3.7-7.6 3147/3.2=84, ~3144=73, 8198/2.5=73, ~3145=67...(15) QD2 LEU 86 - HD2 ARG 78 poor 20 99 20 - 5.5-7.4 QG1 VAL 88 - HD3 ARG 366 poor 16 65 25 - 3.3-11.6 QG1 VAL 88 - HD2 ARG 366 poor 16 62 25 - 2.9-10.9 ?HB3 LEU 73 - HD3 ARG 366 far 9 70 13 - 4.8-19.0 ?HB3 LEU 73 - HD2 ARG 78 far 7 100 8 - 5.2-9.8 QD2 LEU 86 - HD3 ARG 366 far 7 69 10 - 4.9-14.3 QD2 LEU 86 - HD2 ARG 366 far 5 66 8 - 4.1-14.8 ?HB3 LEU 73 - HD2 ARG 366 far 2 67 3 - 5.5-19.4 QG1 VAL 77 - HD2 ARG 378 far 0 99 0 - 6.7-11.5 QG2 VAL 77 - HD2 ARG 378 far 0 97 0 - 7.1-12.6 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 7.3-11.6 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 7.5-11.1 QG2 VAL 77 - HD3 ARG 366 far 0 66 0 - 8.4-18.0 QG2 VAL 77 - HD2 ARG 366 far 0 63 0 - 8.5-18.4 QG1 VAL 77 - HD3 ARG 366 far 0 68 0 - 8.8-17.8 QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 9.0-15.3 QG1 VAL 77 - HD2 ARG 366 far 0 66 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 0 out of 11 assignments used, quality = 0.00: QD1 LEU 86 + HD2 ARG 78 far 15 98 15 - 3.8-7.6 ?HB3 LEU 73 + HD3 ARG 366 far 1 59 3 - 4.8-19.0 QD1 LEU 86 + HD2 ARG 366 far 0 64 0 - 6.1-16.3 QD1 LEU 86 + HD3 ARG 366 far 0 67 0 - 7.1-15.9 QD1 LEU 86 + HD2 ARG 378 far 0 98 0 - 7.9-17.1 QD1 LEU 86 + HD2 ARG 66 far 0 64 0 - 8.0-12.9 QD1 LEU 86 + HD3 ARG 66 far 0 67 0 - 8.1-12.9 Violated in 20 structures by 0.77 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.50 A increased from 5.28 A): 1 out of 3 assignments used, quality = 0.29: HA MET 83 + HD3 ARG 78 OK 29 89 65 51 3.9-6.5 ~1067=34, 5.2/2797=24 HD3 PRO 40 - HD3 ARG 78 far 0 87 0 - 7.8-14.5 HA MET 83 - HD3 ARG 378 far 0 89 0 - 9.0-17.7 Violated in 14 structures by 0.45 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 + HD2 ARG 366 far 0 62 0 - 7.7-22.0 HA HIS 51 + HD3 ARG 366 far 0 65 0 - 8.6-22.9 Violated in 20 structures by 14.98 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 2 85 3 - 3.5-19.3 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 7.0-10.6 HG3 ARG 78 - HG2 ARG 378 far 0 100 0 - 8.8-17.0 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 8 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 117 - HB3 GLU 353 far 0 73 0 - 7.2-19.2 HB3 ARG 78 - HG2 ARG 378 far 0 100 0 - 7.9-15.5 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.2-11.4 QB ALA 63 - HB3 GLU 353 far 0 63 0 - 8.2-18.8 HG3 ARG 70 - HG2 ARG 378 far 0 100 0 - 9.1-20.1 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 78 - HG2 ARG 378 far 0 100 0 - 8.2-17.0 QG ARG 124 - HB3 GLU 53 far 0 46 0 - 8.8-17.9 Violated in 1 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.85: QG2 VAL 77 + HG2 ARG 78 OK 73 97 75 100 1.5-5.9 1729/2.9=62, 2.1/2775=47, 2786/1.8=44, 1738/4.9=39...(16) QG1 VAL 77 + HG2 ARG 78 OK 47 99 48 99 4.0-6.8 2.1/2775=47, ~1729=37, 2764/4.9=35, ~2776=34...(18) QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 5.2-8.7 QG1 VAL 77 - HG2 ARG 378 far 0 99 0 - 6.3-10.5 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 7.1-10.0 QG2 VAL 77 - HG2 ARG 378 far 0 97 0 - 7.2-11.2 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 7.9-10.5 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 8.0-10.7 QQG VAL 104 - HB3 GLU 53 far 0 50 0 - 9.2-12.1 QD2 LEU 122 - HB3 GLU 53 far 0 42 0 - 9.7-17.2 QD2 LEU 86 - HG2 ARG 378 far 0 99 0 - 10.0-14.6 Violated in 3 structures by 0.10 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 53 far 0 54 0 - 5.6-6.1 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 5.7-11.4 HD3 ARG 78 - HG2 ARG 378 far 0 97 0 - 7.0-15.9 QB TYR 52 - HB3 GLU 353 far 0 54 0 - 7.9-15.6 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 9.3-14.3 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 2.4-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 378 far 14 95 15 - 3.8-19.2 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 5.8-10.9 HD2 ARG 78 - HG2 ARG 378 far 0 100 0 - 7.8-17.4 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 ARG 378 far 0 100 0 - 8.2-20.1 HB3 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.3-17.5 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 - 3.2-18.6 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.4-9.7 HG3 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.1-18.8 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 9 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 1.9-2.9 1645=100, 1642/3.5=47, 3.3/2946=45, 1643/2676=44...(20) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 2.9=100 QE MET 83 - HB3 ARG 378 far 0 100 0 - 5.5-11.3 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 6.1-8.3 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 7.6-13.9 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.6-8.6 HB3 ARG 74 - HB3 ARG 378 far 0 78 0 - 7.9-15.5 HG2 ARG 78 - HB3 ARG 378 far 0 99 0 - 7.9-15.5 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 8.8-11.3 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 2.1-3.6 3.3/1645=92, 2780/1.8=84, 2946=83, 1.8/2953=80...(8) HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 8.2-16.5 HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.6-11.2 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 2.6-3.3 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.8-7.3 H ARG 78 - HB3 ARG 378 far 0 100 0 - 7.0-13.7 H LEU 84 - HB3 ARG 378 far 0 87 0 - 8.1-14.9 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 1.5-3.4 4.6=100 H SER 79 - HB3 ARG 378 far 0 96 0 - 7.7-17.4 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 2.8-4.0 4.1=100 H ARG 78 - HB2 ARG 378 far 0 100 0 - 5.9-15.3 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.6-8.5 H LEU 84 - HB2 ARG 378 far 0 87 0 - 8.5-16.6 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 1.6-3.5 4.6=100 H SER 79 - HB2 ARG 378 far 0 96 0 - 7.7-19.1 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.98 A increased from 4.43 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.8-5.2 4.9=100 H LEU 84 - HG2 ARG 78 far 2 87 3 - 4.9-9.5 H ARG 78 - HG2 ARG 378 far 0 100 0 - 6.1-13.3 H LEU 84 - HG2 ARG 378 far 0 87 0 - 7.7-15.8 H ARG 124 - HB3 GLU 53 far 0 42 0 - 10.0-19.2 Violated in 1 structures by 0.01 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 1.3-4.5 4.9=77, 1035/2.9=77, 328/3.8=65, 1029/3.0=58...(11) H GLU 60 - HB3 GLU 353 far 0 50 0 - 6.9-18.3 H SER 79 - HG2 ARG 378 far 0 96 0 - 7.1-17.3 H GLU 60 - HB3 GLU 53 far 0 50 0 - 8.0-11.0 Violated in 2 structures by 0.00 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.3-4.8 4.9=83, 1026/2.9=81, 1020/3.0=53, 2837/3.0=50...(13) H LEU 84 - HG3 ARG 78 far 0 98 0 - 5.2-9.8 H ARG 78 - HG3 ARG 378 far 0 96 0 - 6.3-15.0 H LEU 84 - HG3 ARG 378 far 0 98 0 - 6.7-17.4 Violated in 2 structures by 0.02 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.69: H VAL 77 + HG3 ARG 78 OK 69 93 75 99 3.6-6.6 295/2831=77, 4.0/2792=61, 1737/2786=57, 2763/7.3=36...(6) H VAL 77 - HG3 ARG 378 far 14 93 15 - 5.3-14.1 Violated in 19 structures by 0.49 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 1.2-4.2 4.9=100 H SER 79 - HG3 ARG 378 far 0 100 0 - 7.4-19.1 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 10 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 2.6-5.6 1020=95, 1026/3.5=87, 2831/3.0=83, 2837/1.8=81...(14) H CYS 49 - HD3 ARG 366 far 5 65 8 - 4.9-24.4 H LEU 84 - HD3 ARG 366 far 3 67 5 - 5.3-15.3 H CYS 49 - HD2 ARG 366 far 3 62 5 - 5.8-23.5 H LEU 84 - HD2 ARG 78 far 2 98 3 - 6.0-8.1 H ARG 78 - HD2 ARG 378 far 2 96 3 - 5.9-15.1 H LEU 84 - HD2 ARG 366 far 2 64 3 - 5.5-16.0 H LEU 84 - HD2 ARG 378 far 0 98 0 - 6.9-16.5 H LEU 84 - HD2 ARG 66 far 0 64 0 - 7.0-13.2 H LEU 84 - HD3 ARG 66 far 0 67 0 - 7.4-13.0 Violated in 1 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 24 assignments used, quality = 0.00: H GLN 82 - HD2 ARG 78 poor 18 99 23 79 5.0-7.9 1646/1642=41, 338/1067=41, 342/7.2=18, 8.1/2803=14 H GLU 85 - HD3 ARG 66 far 6 58 10 - 5.5-12.8 H GLU 85 - HD2 ARG 66 far 6 56 10 - 5.6-12.5 H GLN 82 - HD2 ARG 378 far 5 99 5 - 5.4-19.3 H GLU 85 - HD3 ARG 366 far 3 58 5 - 3.1-13.6 H GLU 85 - HD2 ARG 366 far 3 56 5 - 3.5-14.2 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 6.3-11.1 H GLU 114 - HD2 ARG 66 far 0 37 0 - 6.3-16.0 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 6.9-11.0 H GLU 114 - HD3 ARG 66 far 0 39 0 - 7.0-17.1 H GLU 85 - HD2 ARG 78 far 0 90 0 - 7.5-10.4 H GLN 82 - HD3 ARG 366 far 0 68 0 - 7.6-17.1 H GLU 85 - HD2 ARG 378 far 0 90 0 - 7.6-18.6 H ALA 43 - HD3 ARG 366 far 0 71 0 - 7.7-25.7 H GLN 82 - HD2 ARG 366 far 0 66 0 - 7.8-18.0 H GLN 82 - HD3 ARG 66 far 0 68 0 - 7.8-16.5 H GLN 82 - HD2 ARG 66 far 0 66 0 - 8.0-16.8 H ALA 43 - HD2 ARG 366 far 0 68 0 - 8.1-25.7 HE21 GLN 71 - HD3 ARG 366 far 0 68 0 - 8.6-20.4 HE21 GLN 71 - HD2 ARG 366 far 0 66 0 - 8.8-20.1 H ALA 42 - HD3 ARG 366 far 0 53 0 - 9.2-27.6 H GLU 114 - HD2 ARG 366 far 0 37 0 - 9.5-17.2 H ALA 42 - HD2 ARG 366 far 0 51 0 - 9.6-27.6 H GLU 114 - HD3 ARG 366 far 0 39 0 - 9.8-17.9 Violated in 16 structures by 0.51 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 3.8-5.7 1021=95, 1026/3.5=88, 1020/1.8=85, 2831/3.0=84...(13) H ARG 78 - HD3 ARG 378 far 17 96 18 - 4.6-14.6 H LEU 84 - HD3 ARG 78 far 2 98 3 - 4.3-8.6 H LEU 84 - HD3 ARG 378 far 0 98 0 - 7.0-16.0 Violated in 4 structures by 0.01 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 2.1-5.1 1029/1.8=92, 1030=91, 1035/3.5=87, 2830/3.0=86...(11) H SER 79 - HD3 ARG 378 far 2 96 3 - 5.4-17.4 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 4 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 1.6-4.4 1029=95, 1035/3.5=87, 2830/3.0=86, 1030/1.8=85...(12) H SER 79 - HD2 ARG 378 far 2 96 3 - 5.8-18.9 H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.5-11.7 H GLU 60 - HD3 ARG 66 far 0 45 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 79 - HB3 SER 379 far 0 100 0 - 8.1-21.2 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.6-10.1 HA VAL 77 - HB3 SER 379 far 0 73 0 - 8.7-17.2 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 9.2-22.1 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 4 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 7.4-11.2 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 9.2-22.1 HA GLN 71 - HB2 SER 379 far 0 71 0 - 9.6-20.4 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 5.3-9.3 HA GLN 71 - HA SER 379 far 0 71 0 - 7.4-19.0 HB3 SER 79 - HA SER 379 far 0 99 0 - 8.1-21.2 HA GLN 71 - HA SER 79 far 0 71 0 - 9.1-14.6 HD2 PRO 75 - HA SER 379 far 0 100 0 - 9.7-14.2 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 2.3-4.3 4.5=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 6.4-19.9 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 2.9-4.6 334/332=71, 346=69, 344/3.0=43, 344/1.8=41...(10) H GLU 81 - HB3 SER 379 far 2 99 3 - 5.5-20.8 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 2.4-3.6 3.7=100 H SER 79 - HB3 SER 379 far 0 99 0 - 8.5-21.0 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 2.6-3.0 3.0=100 HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.2-15.2 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 7 assignments used, quality = 1.00: QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 2.8-5.3 2860/1.8=88, 2861/3.0=81, 2853/3.3=73, 1046/1048=66...(8) QD1 LEU 84 - HB3 LYS 380 far 17 100 18 - 4.8-11.4 QD1 LEU 87 - HB3 LYS 380 lone 1 100 23 3 4.2-13.2 2860/1.8=2 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.2-9.8 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 9.4-13.2 Violated in 4 structures by 0.03 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 5 90 5 - 3.7-11.7 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 8.4-13.2 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.7-15.5 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 1 out of 14 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-3.3 3.3=100 QB LEU 84 - HB3 LYS 80 poor 19 98 23 86 3.6-6.9 2.3/2849=33, ~2860=30, ~2861=24, ~2853=21...(11) QE MET 83 - HB3 LYS 80 far 10 98 10 - 3.9-5.9 HG2 ARG 78 - HB3 LYS 380 far 5 100 5 - 3.5-19.3 QE MET 83 - HB3 LYS 380 far 2 98 3 - 4.1-12.4 HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 4.5-9.4 HB2 LEU 86 - HB3 LYS 380 far 0 100 0 - 4.8-19.4 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 6.7-12.9 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 7.0-10.6 HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 7.6-15.0 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 8.3-15.4 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 9.4-13.1 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 2.1-2.5 2.5=100 HG3 LYS 80 - QD LYS 380 far 0 100 0 - 7.9-13.6 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 1 out of 7 assignments used, quality = 0.56: QD1 LEU 84 + QD LYS 80 OK 56 100 58 97 2.4-5.9 2860/3.3=58, 2861/741=51, 2849/3.3=51, 1046/2896=43...(7) QD1 LEU 87 - QD LYS 380 far 2 100 3 - 3.3-12.7 QD1 LEU 84 - QD LYS 380 far 2 100 3 - 4.7-10.3 QD1 LEU 87 - QD LYS 80 far 2 100 3 - 5.1-9.6 QD1 LEU 65 - QD LYS 380 far 0 96 0 - 9.9-15.9 Violated in 17 structures by 0.62 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 11 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 70 - HG3 LYS 80 far 7 100 8 - 3.5-9.3 HG2 ARG 78 - HG3 LYS 380 far 5 71 8 - 2.0-17.6 QB LEU 84 - HG3 LYS 80 far 2 96 3 - 4.3-7.8 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 6.0-14.3 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 6.7-9.5 HB2 LEU 86 - HG3 LYS 380 far 0 81 0 - 7.5-19.5 QD LYS 80 - HG3 LYS 380 far 0 100 0 - 7.9-13.6 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.2-4.1 3.6=100 HE3 LYS 80 - HG2 LYS 380 far 0 100 0 - 8.6-17.2 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 6 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.8-3.9 3.6=100 HD2 ARG 78 - HG2 LYS 380 lone 3 92 40 8 1.9-19.6 2857/2.9=2, 2880/2.5=2, 290/2.9=2 HD2 ARG 66 - HG2 LYS 80 far 2 97 3 - 5.1-15.2 HE2 LYS 80 - HG2 LYS 380 far 0 100 0 - 7.9-17.2 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.1-10.7 HD2 ARG 66 - HG2 LYS 380 far 0 97 0 - 9.8-16.7 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 1.8-4.5 4.8=100 HD2 ARG 78 - HB3 LYS 380 lone 4 92 38 10 3.0-19.3 290/1.8=3, 2856/2.9=3, 2880/3.2=2, 1039/4.0=1 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 5.9-15.2 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 7.9-10.4 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 8.3-16.1 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.0-18.6 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 1.7-4.6 4.8=100 HE3 LYS 80 - HB3 LYS 380 far 0 100 0 - 7.6-18.5 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 2.4-2.9 3.0=100 HG3 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 84 + HB2 LYS 80 OK 95 100 95 100 1.8-5.3 2861/3.0=70, 3007/2692=70, 2697/2696=67, 2849/1.8=67...(10) QD1 LEU 84 - HB2 LYS 380 far 7 100 8 - 4.9-11.0 ?HB3 LEU 73 - HB2 LYS 380 far 2 95 3 - 5.1-18.0 QD1 LEU 87 - HB2 LYS 380 lone 2 100 30 6 3.9-13.0 2697/2696=6 QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 5.3-9.4 QD1 LEU 65 - HB2 LYS 380 far 0 96 0 - 9.7-16.9 Violated in 1 structures by 0.04 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 2.0-3.3 1636/8127=83, 2860/3.0=57, 1046/3.6=53, 2849/3.0=49...(17) QD1 LEU 87 - HA LYS 80 far 7 100 8 - 4.7-7.8 QD1 LEU 87 - HA LYS 380 far 2 100 3 - 4.8-11.4 QD1 LEU 84 - HA LYS 380 far 0 100 0 - 6.5-9.1 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 12 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 78 - HE3 LYS 380 far 4 71 5 - 2.2-20.4 QB LEU 84 - HE3 LYS 80 far 2 96 3 - 3.7-9.0 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 4.6-11.4 HB2 LEU 86 - HE3 LYS 380 far 0 81 0 - 6.0-20.8 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 6.6-14.2 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 7.1-11.3 QD LYS 80 - HE3 LYS 380 far 0 100 0 - 8.3-16.3 HB2 LEU 86 - HE3 LYS 80 far 0 81 0 - 8.7-15.1 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 4.10 A increased from 3.86 A): 1 out of 6 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-4.1 3.6=100 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 6.0-21.2 HG2 LYS 80 - HE3 LYS 380 far 0 100 0 - 8.6-17.2 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.53 A increased from 4.27 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-4.6 4.8=85, 2868/1.8=79, ~2871=58, 2696/2873=53...(12) QB ARG 66 - HE3 LYS 80 far 2 90 3 - 4.8-13.6 HB2 LYS 80 - HE3 LYS 380 far 0 100 0 - 7.5-16.9 QB ARG 66 - HE3 LYS 380 far 0 90 0 - 9.1-15.6 Violated in 2 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 2.0-3.7 3.6=100 HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 7.3-16.3 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 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 11 92 13 - 2.1-20.5 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 6.5-17.2 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 6.9-11.5 HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 7.8-19.8 HD2 ARG 66 - HE3 LYS 380 far 0 97 0 - 9.9-18.8 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 - 7.8-19.8 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 4 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.6-4.7 4.8=82, 1.8/2871=78, 2864/1.8=77, 3.0/285=59...(14) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 6.4-13.8 HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 8.7-16.9 QB ARG 66 - HE2 LYS 380 far 0 90 0 - 9.8-14.9 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 QE MET 83 - HE2 LYS 80 far 4 76 5 - 2.1-6.1 HG2 ARG 78 - HE2 LYS 380 far 2 87 3 - 3.8-19.2 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 4.4-8.4 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 5.1-11.9 QE MET 83 - HE2 LYS 380 far 0 76 0 - 5.1-12.8 HB2 LEU 86 - HE2 LYS 380 far 0 93 0 - 5.4-19.2 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 5.8-10.9 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 7.6-14.4 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 7.9-16.7 HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 9.3-16.0 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.8-3.9 3.6=100 QB ALA 43 - HE2 LYS 380 far 0 90 0 - 7.4-20.7 HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 7.9-17.2 Violated in 3 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 8 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 1.8-4.5 4.8=82, 1.8/2868=78, 3.0/285=59, ~2864=57...(13) HB3 ARG 78 - HE2 LYS 380 poor 20 98 20 - 2.5-17.7 HG3 ARG 70 - HE2 LYS 80 far 7 98 8 - 4.5-12.7 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.2-8.8 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 7.6-16.1 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 9.0-18.6 Violated in 1 structures by 0.01 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.87 A increased from 4.33 A): 1 out of 10 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 1.7-4.6 4.8=100 HG3 ARG 70 - HE3 LYS 80 far 12 100 13 - 3.6-12.4 HB3 ARG 78 - HE3 LYS 380 lone 4 100 40 10 1.6-18.9 2878/2.5=4, 2784/1.8=3, ~278=2 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.8-9.6 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 7.4-15.9 HB3 LYS 80 - HE3 LYS 380 far 0 63 0 - 7.6-18.5 HB3 LEU 68 - HE3 LYS 380 far 0 97 0 - 9.2-24.2 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 10.0-18.2 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 4 assignments used, quality = 0.90: QB PRO 75 + HE3 LYS 80 OK 90 100 98 92 2.0-5.3 2696/2864=72, 2879/2.5=49, 2874/1.8=46 QB PRO 75 - HE3 LYS 380 far 0 100 0 - 6.7-12.6 HB3 PRO 38 - HE3 LYS 380 far 0 98 0 - 9.7-30.3 HG3 PRO 40 - HE3 LYS 380 far 0 78 0 - 10.0-25.9 Violated in 3 structures by 0.03 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 1.8-5.5 2879/2.5=85, 2696/2868=64, 2873/1.8=55 QB GLU 85 - HE2 LYS 80 far 5 95 5 - 5.6-9.3 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 6.2-18.4 QB GLU 67 - HE2 LYS 380 far 0 96 0 - 6.3-18.2 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 8.2-12.8 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 8.2-16.7 QG GLU 90 - HE2 LYS 380 far 0 57 0 - 9.2-21.7 Violated in 1 structures by 0.01 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 1.9-4.0 3.6=100 HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 9.0-16.6 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.57: HA SER 79 + HE3 LYS 80 OK 57 100 63 91 2.4-6.3 3.6/1037=55, 4.8/731=40, 2877/1.8=32, 6.5/2864=30...(6) HB2 SER 79 - HE3 LYS 80 far 17 100 18 - 4.4-7.7 HA VAL 77 - HE3 LYS 380 far 7 92 8 - 4.6-19.2 HB2 SER 79 - HE3 LYS 380 far 2 100 3 - 4.6-19.1 HA SER 79 - HE3 LYS 380 far 0 100 0 - 5.6-18.9 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 6.9-12.4 Violated in 16 structures by 0.64 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 5.31 A increased from 4.47 A): 2 out of 6 assignments used, quality = 1.00: HA SER 79 + HE2 LYS 80 OK 97 100 98 100 1.8-5.7 2876/1.8=92, 3.6/1039=72, 4.8/285=57, 6.5/2868=41...(7) HB2 SER 79 + HE2 LYS 80 OK 86 100 88 98 2.7-6.3 4.5/1039=61, ~2876=59, 6.2/285=43, 7.3/2868=34...(7) HB2 SER 79 - HE2 LYS 380 far 2 100 3 - 5.6-19.9 HA VAL 77 - HE2 LYS 380 far 2 78 3 - 5.6-18.3 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.2-12.2 HA SER 79 - HE2 LYS 380 far 0 100 0 - 7.3-19.5 Violated in 0 structures by 0.00 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 10 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.3 3.3=100 HG3 ARG 70 - QD LYS 80 far 17 100 18 - 2.1-10.5 HB3 ARG 78 - QD LYS 380 lone 2 100 38 5 1.8-15.0 2872/2.5=2, 2784/2.5=1, 3.5/2880=1 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 4.8-7.7 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 5.8-13.6 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 8.3-15.4 QB ALA 63 - QD LYS 80 far 0 76 0 - 9.0-16.3 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 9.4-17.2 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 4.67 A increased from 3.93 A): 1 out of 9 assignments used, quality = 0.75: QB PRO 75 + QD LYS 80 OK 75 81 95 98 1.8-4.5 2696/3.3=69, 2874/2.5=57, ~2692=48, 2697/2853=40 QB GLU 67 - QD LYS 80 far 0 96 0 - 5.4-14.8 QB GLU 85 - QD LYS 380 far 0 95 0 - 6.2-16.0 QB GLU 85 - QD LYS 80 far 0 95 0 - 6.4-8.9 QB PRO 75 - QD LYS 380 far 0 81 0 - 6.8-10.4 QB GLU 67 - QD LYS 380 far 0 96 0 - 7.0-15.6 QG GLU 90 - QD LYS 380 far 0 57 0 - 8.2-19.9 HB3 PRO 38 - QD LYS 380 far 0 57 0 - 9.5-26.9 HG3 PRO 40 - QD LYS 380 far 0 100 0 - 9.6-21.4 Violated in 0 structures by 0.00 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 78 - QD LYS 380 lone 2 78 38 7 1.6-16.5 3.5/2878=2, 2856/2.5=1, 2857/3.2=1, 290/3.2=1 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 5.5-9.7 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 6.4-15.3 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 7.9-16.7 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 - 8.3-16.3 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 - 5.9-10.2 HG3 GLU 76 + HG3 LYS 380 far 0 60 0 - 7.3-13.3 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 8.8-12.4 HB VAL 88 + HG3 LYS 80 far 0 97 0 - 9.1-14.5 HB2 LEU 87 + HG3 LYS 380 far 0 93 0 - 9.8-17.4 Violated in 20 structures by 2.77 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 - 6.8-19.2 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 7.9-12.9 HG2 LYS 80 - HG3 LYS 380 far 0 100 0 - 8.1-13.7 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 7 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 380 far 13 85 15 - 3.3-18.7 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 6.4-9.5 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 9.2-15.2 HB3 LEU 68 - HG3 LYS 80 far 0 89 0 - 9.7-17.0 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 - 8.1-13.7 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 2 85 3 - 2.4-20.1 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 7.1-10.5 HB3 LEU 68 - HB2 LYS 380 far 0 89 0 - 8.0-22.1 HB3 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.7-15.5 HB3 LEU 68 - HB2 LYS 80 far 0 89 0 - 9.8-16.0 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 2.2-2.8 3.0=100 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 6.4-20.0 HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.0-15.9 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 8.8-14.1 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 2.6-4.2 4.7=95, 1048/1.8=94, 1047/3.0=63, 334/4.0=58...(16) H GLU 81 - HB2 LYS 380 far 0 99 0 - 8.6-16.6 Violated in 1 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 1.9-3.1 4.7=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 8.2-18.3 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 6 assignments used, quality = 0.00: HZ2 TRP 72 + HG3 LYS 380 far 0 97 0 - 6.4-20.3 H GLU 67 + HG3 LYS 80 far 0 96 0 - 7.0-15.2 HH2 TRP 72 + HG3 LYS 380 far 0 78 0 - 7.4-20.3 HH2 TRP 72 + HG3 LYS 80 far 0 78 0 - 8.9-13.5 H GLU 67 + HG3 LYS 380 far 0 96 0 - 9.1-17.8 QE PHE 47 + HG3 LYS 80 far 0 99 0 - 9.7-13.6 Violated in 20 structures by 6.22 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 + HG3 LYS 80 far 0 89 0 - 8.2-16.0 H LEU 68 + HG3 LYS 380 far 0 89 0 - 8.9-20.4 Violated in 20 structures by 9.36 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.8-4.0 1039=94, 1037/1.8=89, 2.9/285=81, 4.0/2868=71...(15) H LYS 80 - HE2 LYS 380 far 0 96 0 - 7.9-19.1 Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 1.6-5.0 2896/2.5=81, 1044=81, 1049/4.8=80, 1047/3.6=76...(11) H GLU 81 - HE2 LYS 380 far 0 100 0 - 8.3-20.0 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-4.5 1037=99, 1039/1.8=95, 3.6/2876=77, 2.9/731=76...(12) H LYS 80 - HE3 LYS 380 far 0 100 0 - 6.1-18.6 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 1049/3.3=89, 1048/3.3=80, 5.3=79, 1047/2.5=76...(16) H GLU 81 - QD LYS 380 far 0 99 0 - 7.2-16.7 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 1.5-4.6 5.1=100 H LYS 80 - QD LYS 380 far 0 100 0 - 6.6-15.6 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.5 4.0=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 7.9-17.6 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.6 4.0=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 8.2-15.9 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 3.2-3.6 3.6=100 H GLU 81 - HA LYS 380 far 0 99 0 - 8.8-16.5 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 - 8.7-15.7 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 = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 100 2.6-4.4 1648/8127=80, 336/3.6=63, 1074/2861=57, 3.8/2990=46...(14) H MET 83 - HA LYS 380 far 0 97 0 - 5.9-15.2 Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 2 out of 4 assignments used, quality = 1.00: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.4-4.5 3025/2861=77, 353/2903=68, 2917/5.4=53, 337/3.6=52...(16) H ARG 78 + HA LYS 80 OK 25 65 73 52 5.1-6.1 1647/8127=40, 1026/8.8=14, 2985/2990=5 H LEU 84 - HA LYS 380 far 0 99 0 - 6.5-13.0 H ARG 78 - HA LYS 380 far 0 65 0 - 8.0-13.7 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 = 1.00: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.4-4.3 335/3.6=83, 1060/3.0=66, 338/2903=62, 6.4=47...(17) H GLU 85 + HA LYS 80 OK 70 90 80 96 4.3-6.3 5.2/2861=50, 356/2903=46, 355/2904=43, 4.0/284=28...(10) HE21 GLN 71 - HA LYS 380 far 0 99 0 - 6.0-19.2 H GLU 85 - HA LYS 380 far 0 90 0 - 8.0-14.8 H GLN 82 - HA LYS 380 far 0 99 0 - 8.0-16.7 HE21 GLN 71 - HA LYS 80 far 0 99 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A): 1 out of 5 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.6-3.8 3.8=100 HA GLU 81 - HG2 GLU 85 poor 18 58 80 38 3.6-4.6 2916/1085=20, 294=17, 3.6/2911=6 HA GLU 81 - HG2 GLU 385 far 3 58 5 - 4.4-18.5 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 8.6-12.9 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 8.9-21.4 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 - 8.4-21.1 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 = 0.92: H GLN 82 + HG2 GLU 81 OK 84 100 88 96 1.9-4.0 1058/1.8=59, 1062/2.9=46, 335/2912=40, 5.0=37...(10) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 2.1-2.9 1085=85, 3037/1.8=64, ~1389=31, ~325=26...(12) H GLN 82 - HG2 GLU 85 poor 18 65 88 31 3.4-4.2 3042/2.5=17, ~362=10, 3.6/294=8 H GLU 85 - HG2 GLU 81 far 0 85 0 - 4.9-7.6 H GLU 85 - HG2 GLU 385 far 0 49 0 - 6.1-17.1 HE21 GLN 71 - HG2 GLU 381 far 0 97 0 - 6.8-23.4 H GLN 82 - HG2 GLU 381 far 0 100 0 - 7.4-22.0 H GLN 82 - HG2 GLU 385 far 0 65 0 - 7.8-19.9 HE21 GLN 71 - HG2 GLU 385 far 0 61 0 - 8.6-20.5 H GLU 85 - HG2 GLU 381 far 0 85 0 - 9.3-19.7 H GLU 114 - HG2 GLU 385 far 0 41 0 - 9.5-21.9 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 1.9-3.6 1051/1.8=88, 1050/2.9=81, 1052=78, 2920/2.9=68...(13) H GLU 81 - HG2 GLU 85 far 0 65 0 - 5.3-6.0 H GLU 81 - HG2 GLU 385 far 0 65 0 - 5.9-19.4 H GLU 81 - HG2 GLU 381 far 0 100 0 - 8.8-21.9 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 1.8-2.4 1050/2.9=85, 1051=83, 2912/1.8=81, 2920/2.9=72...(13) H GLU 81 - HG3 GLU 381 far 0 100 0 - 8.9-21.6 Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.1-4.0 1058=99, 1062/2.9=63, 335/2913=53, 2911/1.8=50...(11) HE21 GLN 71 - HG3 GLU 381 far 0 97 0 - 5.5-23.2 H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.6-7.9 H GLN 82 - HG3 GLU 381 far 0 100 0 - 6.8-21.5 H GLU 85 - HG3 GLU 381 far 0 85 0 - 8.7-19.2 Violated in 0 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-2.9 3.0=100 H GLU 81 - HA GLU 381 far 0 100 0 - 8.7-19.3 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 = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.0-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 67 97 83 84 2.5-5.4 355/2917=53, 385/5.4=35, 356/2918=32, 2905/5.4=12 HE21 GLN 71 - HA GLU 381 far 2 100 3 - 4.5-21.2 H GLN 82 - HA GLU 381 far 0 95 0 - 6.1-19.3 H GLU 85 - HA GLU 381 far 0 97 0 - 6.8-16.7 HE21 GLN 71 - HA GLU 81 far 0 100 0 - 9.4-18.8 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.31: H LEU 84 + HA GLU 81 OK 31 100 38 83 3.2-5.5 353/2918=42, 337/3.0=39, 355/2916=23, 2904/5.4=22...(7) H LEU 84 - HA GLU 381 far 0 100 0 - 6.5-15.4 H ARG 78 - HA GLU 381 far 0 83 0 - 7.7-17.0 H ARG 78 - HA GLU 81 far 0 83 0 - 8.9-10.3 Violated in 19 structures by 0.78 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 3.5-4.9 338/3.6=82, 353/2917=77, 336/3.0=75, 2903/5.4=46...(6) H MET 83 - HA GLU 381 far 5 90 5 - 5.3-17.9 Violated in 2 structures by 0.02 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 4.12 A increased from 3.87 A): 2 out of 16 assignments used, quality = 0.99: H GLN 82 + HB3 GLU 81 OK 99 100 100 99 2.9-4.1 4.6=71, 1058/2.9=62, 335/2920=59, 2911/2.9=40...(12) H GLU 114 + HB3 GLU 113 OK 28 28 100 100 2.8-4.2 4.2=92, 3828/1.8=82, 3817/3.0=45, 536/4.0=44...(11) H GLU 85 - HB3 GLU 81 far 6 85 8 - 4.0-7.0 H GLU 114 - HB3 GLU 413 far 0 28 0 - 4.8-17.0 H GLN 82 - HB2 ARG 74 far 0 85 0 - 5.2-11.2 H GLU 85 - HB2 ARG 74 far 0 67 0 - 5.6-11.9 HE21 GLN 71 - HB3 GLU 381 far 0 97 0 - 6.1-23.5 H LEU 118 - HB3 GLU 413 far 0 33 0 - 7.2-18.3 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.3-8.1 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 7.3-11.6 H GLN 82 - HB3 GLU 381 far 0 100 0 - 7.4-21.9 H GLU 85 - HB3 GLU 381 far 0 85 0 - 7.9-19.3 H ALA 43 - HB2 ARG 74 far 0 85 0 - 8.7-11.3 H GLU 85 - HB3 GLU 413 far 0 34 0 - 9.2-18.4 H GLU 114 - HB3 GLU 81 far 0 73 0 - 9.7-14.7 H ALA 42 - HB2 ARG 74 far 0 61 0 - 9.7-12.3 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 2.3-3.6 1050/1.8=91, 4.0=88, 1051/2.9=61, 2912/2.9=52...(13) H GLU 81 - HB2 ARG 74 far 0 85 0 - 4.7-11.9 H GLU 81 - HB3 GLU 381 far 0 100 0 - 9.1-21.9 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 2.2-3.1 4.0=87, 2920/1.8=74, 1051/2.9=61, 2912/2.9=52...(12) H GLU 81 - HB2 GLU 381 far 0 100 0 - 8.1-21.3 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 2 out of 16 assignments used, quality = 0.54: H GLU 114 + HB2 GLU 113 OK 39 42 100 94 1.5-3.3 4.2=63, 536/4.0=34, 3817/3.0=34, 1280/1.8=26...(11) H GLN 82 + HB2 GLU 81 OK 24 100 25 98 3.7-4.5 1062/1.8=59, 335/1050=49, 4.6=49, 1058/2.9=49...(11) H GLU 114 - HB3 GLU 360 far 2 68 3 - 4.1-17.7 HE21 GLN 71 - HB2 GLU 381 far 0 97 0 - 4.5-23.4 H GLU 85 - HB2 GLU 81 far 0 85 0 - 4.6-7.6 H LEU 118 - HB3 GLU 360 far 0 77 0 - 5.0-17.3 H GLN 82 - HB2 GLU 381 far 0 100 0 - 5.8-21.1 H GLU 114 - HB2 GLU 413 far 0 42 0 - 6.2-18.2 H GLU 85 - HB2 GLU 381 far 0 85 0 - 7.0-18.4 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.0-8.5 H LEU 118 - HB2 GLU 413 far 0 49 0 - 7.7-19.2 H GLU 85 - HB2 GLU 413 far 0 50 0 - 8.8-19.5 H GLU 85 - HB2 GLU 113 far 0 50 0 - 9.0-12.0 H GLU 114 - HB2 GLU 81 far 0 73 0 - 9.7-15.3 H LEU 118 - HB3 GLU 60 far 0 77 0 - 9.8-15.9 H GLU 114 - HB3 GLU 60 far 0 68 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 + QB GLN 82 far 0 90 0 - 9.0-11.5 Violated in 20 structures by 5.11 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 - 7.3-17.9 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 4 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 99 1.9-3.6 272=83, 2624/1.8=71, 275/2.5=64, 2.9/1348=37...(9) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.0-7.0 H ARG 74 - QG GLN 82 far 0 76 0 - 8.2-10.8 H GLN 71 - QG GLN 382 far 0 85 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 14 assignments used, quality = 0.96: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.8-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 49 99 50 99 3.6-4.7 385=94, 356/3.6=36, 360/381=27, 355/6.7=17...(9) HE21 GLN 71 - HA GLN 71 far 1 59 3 - 4.3-5.6 H ALA 43 - HA GLN 71 far 0 58 0 - 5.5-8.5 H ALA 42 - HA GLN 71 far 0 54 0 - 6.3-10.5 H GLN 82 - HA GLN 382 far 0 92 0 - 7.0-21.4 H GLU 85 - HA GLN 382 far 0 99 0 - 7.3-19.1 H GLU 85 - HA LEU 89 far 0 79 0 - 7.6-9.2 H ALA 42 - HA GLN 371 far 0 54 0 - 8.1-24.3 H GLN 82 - HA GLN 371 far 0 49 0 - 8.3-19.1 H ALA 43 - HA GLN 371 far 0 58 0 - 8.7-22.4 HE21 GLN 71 - HA GLN 382 far 0 100 0 - 9.1-21.6 H GLU 85 - HA GLN 371 far 0 56 0 - 9.4-16.6 H GLU 85 - HA LEU 389 far 0 79 0 - 9.7-16.0 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 2.4-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 69 76 100 90 1.6-3.5 1056=61, 338/4.3=31, 3.0/1354=23, 335/7.1=14...(10) H ALA 43 - HG3 GLN 71 far 5 93 5 - 3.1-8.6 H ALA 42 - HG3 GLN 71 far 0 100 0 - 4.7-10.8 H GLU 85 - QG GLN 82 far 0 100 0 - 4.9-6.2 H GLN 82 - QG GLN 382 far 0 76 0 - 7.2-18.8 H GLU 85 - QG GLN 382 far 0 100 0 - 7.9-17.3 H ALA 43 - HG3 GLN 371 far 0 93 0 - 8.1-20.5 H ALA 42 - HG3 GLN 371 far 0 100 0 - 8.4-22.7 H GLU 85 - HG3 GLN 371 far 0 100 0 - 9.1-17.8 H GLN 82 - HG3 GLN 371 far 0 75 0 - 9.2-20.0 HE21 GLN 71 - QG GLN 382 far 0 98 0 - 9.6-20.7 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 2 assignments used, quality = 0.00: H SER 79 + HA GLN 82 far 0 100 0 - 5.0-7.7 H SER 79 + HA GLN 371 far 0 59 0 - 9.1-18.2 Violated in 20 structures by 3.73 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.83 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.86: H SER 79 + QG GLN 82 OK 86 100 100 86 2.7-4.9 1031=63, 320/4.3=47, 1034/8.0=15, 3.7/1354=11 H SER 79 - QG GLN 382 far 0 100 0 - 9.4-18.8 Violated in 2 structures by 0.03 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 3.0-4.2 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 - 4.9-13.9 Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + QE MET 83 OK 90 100 90 100 1.8-3.4 2.1/8122=91, 2.1/1635=83, 3067/1636=46, 1782=41...(27) QD2 LEU 73 - QE MET 383 far 0 100 0 - 4.6-7.9 Violated in 0 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + QB LEU 84 OK 92 95 98 100 2.1-3.5 3.1/8247=57, 3067/2.3=57, ~2997=39, 1782=36...(37) QD2 LEU 73 + QB LEU 384 OK 45 95 48 99 2.2-7.3 ~8312=57, 3065/2999=53, 8186/3117=30, 1785/3008=25...(28) Violated in 0 structures by 0.00 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 5.20 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 2.7-5.2 3.1/8247=83, 2997/2.3=69, 2.1/2938=64, 3115/3117=60...(35) QD1 LEU 73 + QB LEU 384 OK 49 99 50 100 2.6-6.8 ~3067=71, 8280/3114=53, 2993/2.5=43, 3115/3117=37...(28) ?HB3 LEU 73 - QB LEU 84 poor 18 39 48 - 2.9-6.1 ?HB3 LEU 73 - QB LEU 384 far 5 39 13 - 5.2-11.1 QD2 LEU 62 - QB LEU 384 far 2 96 3 - 5.6-9.1 HB3 ARG 44 - QB LEU 84 far 2 81 3 - 5.7-11.8 QD2 LEU 62 - QB LEU 84 far 0 96 0 - 5.8-8.7 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 8.1-14.2 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 2.5-3.9 3115/3123=66, 1923=53, 2997/4.0=52, ~8247=37...(32) QD1 LEU 73 + HA LEU 384 OK 41 99 43 97 4.1-6.6 8278/3128=44, 8280/3124=37, 2993/3.6=29, 2997/3.8=24...(19) ?HB3 LEU 73 - HA LEU 84 poor 12 39 83 37 3.6-5.2 1777/2941=9, 2969/6.1=5, 2972/5.3=5, 1081/3.0=5...(9) QD2 LEU 62 - HA LEU 384 far 0 96 0 - 6.1-11.1 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.8-9.7 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 7.0-10.7 HB3 ARG 44 - HA LEU 384 far 0 81 0 - 9.2-14.2 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 1.4-2.1 1101/383=65, 2938/2.5=62, 3067/4.0=62, 2.1/2940=61...(31) QD2 LEU 73 + HA LEU 384 OK 46 99 48 98 3.6-6.7 8186/3123=63, 2938/2.5=30, 2.1/2940=25, 3067/3.8=23...(16) 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 - 5.0-18.7 HB2 MET 83 - HG2 MET 383 far 0 100 0 - 6.3-14.9 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 6.4-10.1 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 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 - 6.9-8.9 QB GLU 85 - HG2 MET 383 far 0 65 0 - 7.5-17.6 HG3 MET 83 - HG2 MET 383 far 0 100 0 - 8.4-16.0 QB GLU 67 - HG2 MET 383 far 0 63 0 - 8.4-19.4 QB GLN 71 - HG2 MET 383 far 0 98 0 - 8.7-17.0 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.8-10.5 QG GLU 90 - HG2 MET 383 far 0 97 0 - 9.2-18.9 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-2.5 2.9=100 HB3 MET 83 - HG2 MET 383 far 0 100 0 - 5.6-15.6 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 7.6-9.6 QB GLN 91 - HG2 MET 83 far 0 76 0 - 9.8-13.2 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 98 2.1-3.6 2953/1.8=68, 1645/3.3=58, 1.8/2780=51, 2823=41...(8) ?HB3 LEU 73 - HG2 MET 83 far 1 56 3 - 4.4-6.3 HG3 ARG 70 - HG2 MET 383 far 0 85 0 - 5.0-18.8 HB3 ARG 78 - HG2 MET 383 far 0 85 0 - 8.2-16.5 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 1 out of 16 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.5-3.1 3.3=100 QD LYS 80 - HG2 MET 383 poor 17 63 28 - 2.0-15.1 HG2 ARG 78 - HG2 MET 83 far 7 100 8 - 3.0-5.8 QE MET 83 - HG2 MET 383 far 0 100 0 - 4.4-11.9 QB LEU 84 - HG2 MET 383 far 0 93 0 - 4.7-13.1 QB LEU 84 - HG2 MET 83 far 0 93 0 - 5.4-7.1 QD LYS 80 - HG2 MET 83 far 0 63 0 - 5.6-8.0 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 5.8-17.5 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 6.0-8.0 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 6.8-15.8 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 6.9-9.2 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 8.2-10.5 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 8.2-20.0 HG2 ARG 78 - HG2 MET 383 far 0 100 0 - 8.6-17.1 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): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 2.9-4.8 1636/3.3=96, 3004/2.9=95, 1074/1068=77, 3025/4.9=69...(13) QD1 LEU 87 + HG2 MET 83 OK 66 100 68 97 4.2-7.4 3097/4.9=42, 3133/2949=40, 3123/6.3=38, 3117/6.8=26...(13) ?HB3 LEU 73 + HG2 MET 83 OK 41 95 85 50 4.4-6.3 2968/2.9=19, 2954/1.8=19, 1932/2949=17, 318/6.3=8 QD1 LEU 84 - HG2 MET 383 poor 15 100 48 32 3.4-10.8 2.3/3005=13, 3002=9, 2954/1.8=6, ~3000=5 QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 6.7-9.9 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 2.9-4.4 2956/1.8=91, 2937/3.3=87, 2973/3.8=77, 2964/2.9=76...(30) QD2 LEU 73 - HG2 MET 383 far 5 100 5 - 5.6-10.5 Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 6.2-8.6 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 6.6-9.5 HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 8.4-12.5 HG2 MET 83 - HG3 MET 383 far 0 100 0 - 8.4-16.0 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 12 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.7-3.4 3.3=100 QB LEU 84 - HG3 MET 383 far 2 81 3 - 4.2-11.7 HG LEU 86 - HG3 MET 83 far 0 60 0 - 4.4-6.5 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 4.4-7.1 QE MET 83 - HG3 MET 383 far 0 100 0 - 4.6-10.6 QB LEU 84 - HG3 MET 83 far 0 81 0 - 4.6-6.8 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 5.6-7.3 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 6.6-8.8 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 7.3-15.8 HG LEU 86 - HG3 MET 383 far 0 60 0 - 7.8-17.1 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 8.3-18.7 HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 9.8-15.8 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 87 - HG3 MET 83 far 0 63 0 - 5.8-8.2 HB3 MET 83 - HG3 MET 383 far 0 100 0 - 6.1-14.1 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.8-13.1 HB3 LEU 87 - HG3 MET 383 far 0 63 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 1 out of 6 assignments used, quality = 0.82: HB3 ARG 78 + HG3 MET 83 OK 82 85 98 99 2.3-4.5 2946/1.8=86, 1645/3.3=65, ~2780=48, 3.5/2803=22...(8) HG3 ARG 70 - HG3 MET 383 far 0 85 0 - 5.7-18.5 HB3 ARG 78 - HG3 MET 383 far 0 85 0 - 8.2-15.1 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 5.07 A increased from 4.77 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 2.8-4.8 1636/3.3=94, 3004/2.9=93, 3025/4.9=66, 2962/2.9=62...(15) QD1 LEU 87 + HG3 MET 83 OK 67 100 68 99 3.1-6.5 3115/2955=47, 3133/2956=43, 3097/4.9=40, 3123/6.3=36...(13) ?HB3 LEU 73 + HG3 MET 83 OK 43 95 75 60 3.0-4.6 2968/2.9=19, 1932/2956=18, 2948/1.8=18, 1918/2955=13...(6) QD1 LEU 84 - HG3 MET 383 poor 16 100 48 33 3.2-10.6 ~3005=11, 3002/1.8=7, 2997/2955=6, ~3000=5...(6) QD1 LEU 87 - HG3 MET 383 far 0 100 0 - 6.5-8.8 QD1 LEU 65 - HG3 MET 83 far 0 97 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.5-4.6 1635/3.3=95, 2.1/2956=89, 3.1/1898=71, ~8122=69...(29) QD1 LEU 73 - HG3 MET 383 poor 19 100 30 62 4.9-8.5 2969/3.0=19, 1081/5.0=15, 2939/6.7=12, 1923/7.0=11...(8) ?HB3 LEU 73 - HG3 MET 83 poor 14 39 75 47 3.0-4.6 1777/2956=17, 2969/2.9=10, 2972/2971=8, 2963/2.9=7...(7) HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 6.8-9.2 Violated in 1 structures by 0.01 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.8-3.7 2937/3.3=76, 3068/3056=69, 2973/2971=69, 2949/1.8=66...(28) QD2 LEU 73 - HG3 MET 383 far 0 100 0 - 5.3-10.0 Violated in 0 structures by 0.00 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 - 5.2-7.8 HG3 GLU 81 - HB3 MET 383 far 0 100 0 - 6.8-17.9 HB2 MET 83 - HB3 MET 383 far 0 100 0 - 6.9-13.1 HG3 GLU 67 - HB3 MET 383 far 0 57 0 - 8.7-20.0 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 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 GLU 85 - HB3 MET 83 far 0 65 0 - 5.7-7.8 HG3 MET 83 - HB3 MET 383 far 0 100 0 - 6.1-14.1 QB GLU 67 - HB3 MET 383 far 0 63 0 - 6.6-17.6 QB GLN 71 - HB3 MET 383 far 0 98 0 - 6.8-15.8 QG GLU 90 - HB3 MET 383 far 0 97 0 - 8.1-17.2 QB GLU 85 - HB3 MET 383 far 0 65 0 - 8.2-15.9 QG GLU 90 - HB3 MET 83 far 0 97 0 - 8.9-11.3 QB GLN 71 - HB3 MET 83 far 0 98 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-2.5 2.9=100 HG2 MET 83 - HB3 MET 383 far 0 100 0 - 5.6-15.6 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 5.7-9.0 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 8.4-13.1 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 9.4-11.8 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 5 assignments used, quality = 0.91: ?HB3 LEU 73 + HB3 MET 83 OK 85 100 85 100 4.3-6.5 1898/2.9=93, 2961/2.9=91, 1894/2964=88, 1895/2963=70...(8) QD2 LEU 87 + HB3 MET 83 OK 41 93 48 94 5.3-8.6 3134/2964=46, 3114/6.2=31, 3124/6.1=31, 3110/2963=29...(10) QD2 LEU 87 - HB3 MET 383 far 9 93 10 - 5.7-8.4 QD2 LEU 68 - HB3 MET 383 far 0 87 0 - 9.3-17.3 Violated in 2 structures by 0.05 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 5.50 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.90: ?HB3 LEU 73 + HG2 MET 83 OK 90 100 90 100 4.4-6.3 1898/1.8=98, 1894/2949=83, 2960/2.9=61, 1897/3.3=56...(7) QD2 LEU 87 - HG2 MET 83 far 9 93 10 - 5.9-8.1 QD2 LEU 87 - HG2 MET 383 far 0 93 0 - 6.5-10.3 Violated in 2 structures by 0.04 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 1.8-3.7 3004/1.8=95, 1636/4.2=66, 3025/4.3=59, 1074/3.8=53...(15) QD1 LEU 87 + HB3 MET 83 OK 31 100 33 94 3.4-6.6 3115/2963=42, 3097/4.3=34, 3133/2964=33, 3123/6.1=27...(12) ?HB3 LEU 73 - HB3 MET 83 far 14 95 15 - 4.3-6.5 QD1 LEU 84 - HB3 MET 383 far 12 100 13 - 3.5-9.6 QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 6.0-9.1 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 2.4-5.2 2.1/2964=82, 1635/4.2=77, 1924/3.0=58, ~2970=58...(29) QD1 LEU 73 - HB3 MET 383 poor 14 99 23 62 4.9-7.8 2969/1.8=21, 1081/4.2=15, 2939/5.8=12, 1923/6.1=12...(7) ?HB3 LEU 73 - HB3 MET 83 poor 10 39 58 44 4.3-6.5 1777/2964=16, 2969/1.8=10, 2955/2.9=9, 2972/3.0=8...(6) HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 9.5-11.3 Violated in 5 structures by 0.07 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HB3 MET 83 OK 97 99 98 100 1.9-3.4 1784/3.0=77, 2970/1.8=70, 2956/2.9=64, 2937/4.2=63...(25) QD2 LEU 73 - HB3 MET 383 far 0 99 0 - 5.7-9.0 Violated in 0 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 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 14 40 35 - 3.1-4.9 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 5.8-8.1 HB3 MET 83 - HB2 MET 383 far 0 100 0 - 6.9-13.1 QB GLN 91 - HB2 MET 83 far 0 76 0 - 8.0-12.6 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 8.6-11.5 QB GLN 91 - HB2 MET 383 far 0 76 0 - 8.8-15.6 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 2.2-2.7 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 5.8-7.5 HG3 MET 83 - HB2 MET 383 far 0 100 0 - 6.0-13.8 QB GLU 67 - HB2 MET 383 far 0 63 0 - 6.6-16.7 QB GLN 71 - HB2 MET 383 far 0 98 0 - 7.8-15.1 QB GLU 85 - HB2 MET 383 far 0 65 0 - 7.8-15.0 QG GLU 90 - HB2 MET 83 far 0 97 0 - 7.8-10.5 QG GLU 90 - HB2 MET 383 far 0 97 0 - 8.2-16.3 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.0-10.8 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 1.5-3.2 3004=85, 1636/2977=79, 3025/1078=72, 2962/1.8=62...(13) QD1 LEU 87 + HB2 MET 83 OK 70 100 75 94 2.5-5.4 3097/4.3=36, 3115/2969=34, 3133/2970=32, 3123/6.1=29...(11) ?HB3 LEU 73 + HB2 MET 83 OK 45 95 98 48 3.1-4.9 2954/2.9=15, 1932/2970=15, 2948/2.9=14, 1918/2969=10 QD1 LEU 84 - HB2 MET 383 poor 8 100 28 29 3.2-8.4 2997/2969=10, ~3005=7, 2.3/3000=5, 3002/3.0=5...(6) QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 5.2-8.2 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.1-11.7 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 6 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.5-4.1 1635/2977=87, 2.1/2970=78, 2963/1.8=67, ~2964=64...(28) QD1 LEU 73 + HB2 MET 383 OK 41 99 63 67 4.1-7.6 2997/3004=25, 1081/1078=17, 2939/5.8=13, 1923/6.1=12...(9) ?HB3 LEU 73 - HB2 MET 83 poor 17 39 100 43 3.1-4.9 1777/2970=16, 2955/2.9=9, 2972/3.0=8, 2963/1.8=8...(6) HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 7.9-10.2 QD2 LEU 62 - HB2 MET 383 far 0 96 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.2-2.0 2964/1.8=85, 2973/3.0=84, 2937/2977=78, 2956/2.9=73...(24) QD2 LEU 73 - HB2 MET 383 far 10 100 10 - 5.1-8.5 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 = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.1-2.9 3.8=83, 3.3/1640=41, 2981/3.0=38, ~1068=35...(14) QB GLU 85 - HA MET 83 far 0 65 0 - 5.2-6.7 QB GLU 85 - HA MET 383 far 0 65 0 - 6.1-16.7 QG GLU 90 - HA MET 83 far 0 97 0 - 6.5-9.4 QB GLU 67 - HA MET 383 far 0 63 0 - 7.0-18.6 QG GLU 90 - HA MET 383 far 0 97 0 - 7.1-18.2 HG3 MET 83 - HA MET 383 far 0 100 0 - 8.3-16.3 QB GLN 71 - HA MET 383 far 0 98 0 - 9.1-17.2 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.49 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 2.2-5.2 1924=99, 2.1/2973=99, 1635/1640=86, 1073/3.0=70...(21) QD1 LEU 73 - HA MET 383 far 12 99 13 - 5.6-9.4 ?HB3 LEU 73 - HA MET 83 poor 11 39 60 46 4.0-6.9 1777/2973=18, 2969/3.0=10, 2955/2971=9, 2963/3.0=8...(6) HB3 ARG 44 - HA MET 83 far 0 81 0 - 7.4-11.5 QD2 LEU 62 - HA MET 383 far 0 96 0 - 9.2-14.7 QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.8-12.5 Violated in 3 structures by 0.02 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HA MET 83 OK 97 100 98 100 2.3-3.5 1784=93, 3068/3062=58, 2937/1640=47, 2964/3.0=46...(23) QD2 LEU 73 - HA MET 383 far 0 100 0 - 5.4-10.3 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 - 4.0-6.9 Violated in 20 structures by 1.37 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.90: QD2 LEU 86 + HA MET 83 OK 90 98 100 92 1.4-2.9 2.1/3062=73, 1098/382=43, 2.1/2976=19, 1090/6.9=17...(6) ?HB3 LEU 73 - HA MET 83 far 15 100 15 - 4.0-6.9 QG2 VAL 77 - HA MET 83 far 7 95 8 - 4.4-6.2 QG1 VAL 77 - HA MET 83 far 0 100 0 - 4.9-8.2 QD2 LEU 86 - HA MET 383 far 0 98 0 - 5.6-13.2 QG1 VAL 88 - HA MET 83 far 0 99 0 - 7.3-9.9 QG1 VAL 77 - HA MET 383 far 0 100 0 - 7.9-11.6 QG1 VAL 88 - HA MET 383 far 0 99 0 - 8.0-13.0 QG2 VAL 77 - HA MET 383 far 0 95 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 4.14 A increased from 3.48 A): 3 out of 12 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 3.7-4.1 1640=93, 2977/3.0=69, 1648/3.0=67, 3.3/2971=65...(15) HG LEU 86 + HA MET 83 OK 51 60 88 96 2.1-4.7 2.1/3062=74, 2.1/2975=73, 5.3/382=31, 3066/2973=27 HB2 LEU 86 + HA MET 83 OK 28 96 33 91 3.9-6.6 3.1/3062=61, 3.1/2975=60, 3.9/382=42 QB LEU 84 - HA MET 383 poor 11 81 33 43 3.3-12.5 3055/3062=12, 2938/1784=12, 3009/382=10, 1921/1924=7...(7) HG2 ARG 78 - HA MET 83 far 7 99 8 - 3.7-8.2 QB LEU 84 - HA MET 83 far 0 81 0 - 5.3-5.7 QE MET 83 - HA MET 383 far 0 100 0 - 5.4-12.1 HB2 LEU 86 - HA MET 383 far 0 96 0 - 6.4-19.3 HG LEU 86 - HA MET 383 far 0 60 0 - 6.4-17.7 HB3 ARG 74 - HA MET 83 far 0 81 0 - 8.2-10.4 HB3 ARG 74 - HA MET 383 far 0 81 0 - 9.4-16.0 HG2 ARG 78 - HA MET 383 far 0 99 0 - 9.8-17.9 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 12 assignments used, quality = 0.99: QE MET 83 + HB2 MET 83 OK 99 100 100 99 1.4-2.6 8124=80, 1636/3004=52, 1640/3.0=46, 1648/3.8=44...(13) QB LEU 84 - HB2 MET 83 far 6 81 8 - 4.1-4.9 HG2 ARG 78 - HB2 MET 83 far 2 99 3 - 4.0-7.4 QB LEU 84 - HB2 MET 383 far 2 81 3 - 3.7-10.8 HG LEU 86 - HB2 MET 83 far 2 60 3 - 3.9-6.9 QE MET 83 - HB2 MET 383 far 0 100 0 - 5.4-9.8 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.4-8.2 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 5.7-7.8 HG LEU 86 - HB2 MET 383 far 0 60 0 - 5.9-15.3 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 6.2-17.1 HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 7.6-13.4 HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 8.4-15.1 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 3.4-3.6 3.6=100 H LEU 84 - HA MET 383 far 0 100 0 - 5.0-14.9 H ARG 78 - HA MET 83 far 0 85 0 - 5.9-7.4 H ARG 78 - HA MET 383 far 0 85 0 - 8.6-15.6 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.7-2.9 3.0=100 H MET 83 - HA MET 383 far 0 87 0 - 6.2-17.3 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.91 A increased from 4.63 A): 2 out of 4 assignments used, quality = 0.99: H LEU 84 + HG3 MET 83 OK 99 100 100 99 2.7-5.0 4.9=99 H ARG 78 + HG3 MET 83 OK 28 85 35 95 3.5-6.7 4.1/2953=60, 1022/1.8=56, 1025/3.3=51, ~272=19...(6) H LEU 84 - HG3 MET 383 far 10 100 10 - 5.0-13.5 H ARG 78 - HG3 MET 383 far 0 85 0 - 6.9-13.4 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.66 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 3.4-4.6 1068/1.8=96, 3.0/2971=83, 5.0=78, 1648/3.3=74...(16) H MET 83 - HG3 MET 383 far 0 97 0 - 6.1-15.7 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 = 0.66: H GLN 82 + HG2 MET 83 OK 66 92 73 99 4.4-6.2 338/1068=85, 1061/2.9=82, 1646/3.3=55, 1056/7.4=35...(6) H GLU 85 - HG2 MET 83 far 12 99 13 - 5.6-8.0 H GLN 82 - HG2 MET 383 far 2 92 3 - 5.8-18.1 H GLU 85 - HG2 MET 383 far 0 99 0 - 6.7-17.0 Violated in 10 structures by 0.20 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 = 1.00: H LEU 84 + HG2 MET 83 OK 97 97 100 100 3.9-5.3 4.9=100 H ARG 78 + HG2 MET 83 OK 96 97 100 100 3.6-5.9 1022=88, 4.1/2946=73, 1025/3.3=62, 4.1/2780=59...(7) H LEU 84 - HG2 MET 383 far 10 97 10 - 5.2-15.1 H ARG 78 - HG2 MET 383 far 0 97 0 - 7.1-14.9 Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.37 A increased from 4.11 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 3.0-4.4 1068=100, 1070/3.3=69, 2981/1.8=68, ~2971=51...(13) H MET 83 - HG2 MET 383 far 0 100 0 - 5.9-17.3 Violated in 1 structures by 0.00 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 1.8-3.7 4.3=96, 1078/1.8=91, 353/3.8=61, 2980/2.9=38...(17) H ARG 78 - HB3 MET 83 poor 16 97 25 68 3.6-5.3 1022/2.9=39, 1025/4.2=38, 2980/2.9=11, 2904/2990=4 H LEU 84 - HB3 MET 383 far 0 97 0 - 6.2-13.5 H ARG 78 - HB3 MET 383 far 0 97 0 - 8.1-13.7 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-2.5 3.8=100 H MET 83 - HB3 MET 383 far 0 97 0 - 7.7-15.8 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 1.7-3.1 4.3=98, 2985/1.8=64, 348/3.8=64, 3025/3004=59...(15) H ARG 78 - HB2 MET 83 far 4 85 5 - 4.4-6.3 H LEU 84 - HB2 MET 383 far 0 100 0 - 5.5-12.5 H ARG 78 - HB2 MET 383 far 0 85 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-3.5 3.8=100 H MET 83 - HB2 MET 383 far 0 100 0 - 7.4-14.8 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 2 out of 6 assignments used, quality = 0.97: HA LYS 80 + HB3 MET 83 OK 95 100 98 98 1.9-4.5 8127/4.2=66, 2903/3.8=50, 2991/1.8=42, 2861/2962=39...(9) HA LEU 84 + HB3 MET 83 OK 33 71 48 100 4.2-5.5 3.0/2985=60, ~1078=57, ~2987=48, 4.0/2962=42...(13) HA LYS 80 - HB3 MET 383 far 2 100 3 - 4.4-13.5 HA LEU 84 - HB3 MET 383 far 0 71 0 - 6.7-12.4 HA ARG 66 - HB3 MET 83 far 0 96 0 - 6.9-12.0 HA ARG 66 - HB3 MET 383 far 0 96 0 - 8.5-14.6 Violated in 0 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 = 0.95: HA LYS 80 + HB2 MET 83 OK 82 100 83 99 2.0-4.6 8127/2977=75, 2990/1.8=58, 2861/3004=52, 2903/3.8=50...(9) HA LEU 84 + HB2 MET 83 OK 70 71 100 99 3.7-4.1 3.0/1078=79, 4.0/3004=57, 2.5/3000=42, 6.1=42...(11) HA LYS 80 - HB2 MET 383 far 5 100 5 - 4.1-12.7 HA LEU 84 - HB2 MET 383 far 0 71 0 - 6.0-11.2 HA ARG 66 - HB2 MET 83 far 0 96 0 - 6.6-10.4 HA ARG 66 - HB2 MET 383 far 0 96 0 - 7.8-13.6 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 9 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 384 poor 18 100 30 61 1.6-8.7 3117/321=20, 3115/2993=15, 3121=12, ~3114=10...(12) QD1 LEU 87 - HG LEU 84 far 7 100 8 - 2.1-5.2 ?HB3 LEU 73 - HG LEU 84 far 7 95 8 - 1.9-7.1 QD1 LEU 84 - HG LEU 384 far 0 100 0 - 4.1-7.6 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 6.8-12.6 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 7.3-9.5 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 9.3-11.3 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 = 0.73: QD1 LEU 73 + HG LEU 84 OK 52 100 53 99 2.9-5.9 2997/2.1=64, ~3067=35, 1923/3.7=29, ~8247=27...(26) QD1 LEU 73 + HG LEU 384 OK 44 100 50 89 1.5-8.8 ~3067=44, 2997/2.1=29, 1921/2.5=15, ~3067=13...(17) ?HB3 LEU 73 - HG LEU 84 far 4 39 10 - 1.9-7.1 ?HB3 LEU 73 - HG LEU 384 far 4 39 10 - 4.0-13.8 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 7.0-13.4 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 7.2-10.6 HB3 ARG 44 - HG LEU 384 far 0 89 0 - 7.5-17.8 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 8.1-12.3 Violated in 4 structures by 0.02 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A): 2 out of 18 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.0-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 87 93 100 93 1.8-3.0 1636=64, 1635/2997=22, 4.2/3004=19, 1070/1074=17...(15) ?HB3 LEU 73 - QD1 LEU 84 poor 8 28 30 - 1.8-4.0 HG2 ARG 70 - QD1 LEU 384 far 5 92 5 - 2.8-10.5 QD LYS 80 - QD1 LEU 84 far 2 87 3 - 2.4-5.9 HG2 ARG 70 - QD1 LEU 84 far 0 92 0 - 3.5-4.5 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 4.2-12.4 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 4.7-10.3 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 4.7-7.2 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 4.8-8.3 QE MET 83 - QD1 LEU 384 far 0 93 0 - 5.1-7.4 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.0-7.9 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 7.0-12.4 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 8.6-15.3 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 9.0-11.4 HG LEU 89 - QD1 LEU 384 far 0 63 0 - 9.5-14.6 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 17 95 18 - 2.7-4.8 HB3 ARG 74 - QD1 LEU 84 far 7 73 10 - 2.6-6.1 HG LEU 87 - QD1 LEU 384 far 5 95 5 - 2.7-8.6 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 3.1-12.0 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 4.1-7.6 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 5.2-7.5 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 6.3-9.6 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 7.4-10.2 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 7.4-11.8 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 7.5-14.2 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.44 A increased from 3.24 A): 1 out of 2 assignments used, quality = 0.92: HA ARG 70 + QD1 LEU 84 OK 92 98 98 96 1.4-3.6 2688/8315=41, 3.0/8321=40, 3.9/2574=33, 2.5/2573=30...(14) HA ARG 70 - QD1 LEU 384 far 2 98 3 - 3.9-8.4 Violated in 5 structures by 0.10 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 2 out of 8 assignments used, quality = 0.74: QD1 LEU 73 + QD1 LEU 84 OK 64 100 68 95 1.4-3.8 1635/1636=39, 2.1/3067=30, 2993/2.1=18, 1918=17...(26) QD1 LEU 73 + QD1 LEU 384 OK 29 100 48 61 1.6-6.3 2993/2.1=15, 2.1/3067=11, 1921/2.3=8, 1918=8...(17) ?HB3 LEU 73 - QD1 LEU 84 poor 14 39 35 - 1.8-4.0 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 6.2-9.8 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 6.3-14.0 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 6.9-9.7 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 7.3-10.3 Violated in 1 structures by 0.01 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 = 0.98: QD2 LEU 86 + QB LEU 84 OK 94 100 95 99 3.5-5.0 3049/3117=59, 1090/3012=52, 2975/5.4=44, 3077/3009=43...(12) QG1 VAL 88 + QB LEU 84 OK 52 95 68 81 3.4-5.8 4.0/3015=34, 6.6/3117=21, 6.6/3011=20, 6.6/3114=20...(8) QD2 LEU 86 + QB LEU 384 OK 47 100 48 99 1.4-8.7 3.1/2999=85, 4.0/3008=60, 3049/3117=36, 3077/3009=20...(13) ?HB3 LEU 73 - QB LEU 384 far 2 100 3 - 5.2-11.1 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 5.4-8.0 QG2 VAL 77 - QB LEU 384 far 0 99 0 - 5.8-10.9 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 6.3-8.4 QG1 VAL 77 - QB LEU 384 far 0 98 0 - 6.5-10.7 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 1 out of 9 assignments used, quality = 0.31: HB3 LEU 86 + QB LEU 384 OK 31 96 45 73 1.5-13.0 2.9/3008=39, 3063=20, 3.1/3055=10, 3065/2938=9...(10) ?HB3 LEU 73 - QB LEU 84 far 10 83 13 - 2.9-6.1 HB3 LEU 65 - QB LEU 84 far 0 100 0 - 4.5-8.6 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.5-7.1 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 5.9-8.0 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 6.8-13.0 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 7.0-11.3 HB3 LEU 93 - QB LEU 384 far 0 85 0 - 9.9-17.6 Violated in 20 structures by 8.86 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.86 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 4.1-4.9 3004/2.3=96, 1078/3.1=86, 3.8/3014=52, 6.2=49...(20) HB2 MET 83 - QB LEU 384 poor 10 76 30 42 3.7-10.8 2.9/3005=12, 2970/2938=11, 2969/2939=7, 2968/3117=6...(9) HG3 GLU 81 - QB LEU 84 far 0 76 0 - 6.2-7.8 HB VAL 77 - QB LEU 384 far 0 99 0 - 7.2-14.6 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 7.3-10.2 HG3 GLU 113 - QB LEU 384 far 0 65 0 - 8.1-13.7 HB VAL 77 - QB LEU 84 far 0 99 0 - 8.3-11.7 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 9.6-15.3 Violated in 1 structures by 0.00 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 2 out of 6 assignments used, quality = 0.61: HB2 LEU 87 + QB LEU 84 OK 42 81 53 99 2.8-4.7 3.1/3117=48, 3131/2.5=45, 3.1/3114=44, 1092/3009=29...(23) HB2 LEU 87 + QB LEU 384 OK 33 81 45 92 3.9-9.5 3.1/3114=33, 3.1/3117=29, 6.1/3008=27, 6.9/2999=22...(23) HB VAL 88 - QB LEU 84 poor 15 71 38 57 4.0-6.5 3.9/3015=26, 2.1/2998=16, 7.5/3011=11, 7.4/3117=11...(6) HG2 GLU 67 - QB LEU 384 far 3 68 5 - 4.4-13.6 HB VAL 88 - QB LEU 384 far 0 71 0 - 7.0-9.7 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.2-11.8 Violated in 19 structures by 1.43 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 4.80 A increased from 3.84 A): 2 out of 6 assignments used, quality = 1.00: HG2 MET 83 + QD1 LEU 84 OK 97 100 98 100 2.9-4.8 3.3/1636=91, 2.9/3004=89, 1068/1074=70, 4.9/3025=60...(12) HB2 CYS 69 + QD1 LEU 84 OK 92 97 98 98 2.3-5.3 4.7/8321=47, 6.0/2996=43, 3005/2.3=41, 2563=39...(13) HG2 MET 83 - QD1 LEU 384 poor 18 100 45 39 3.4-10.8 2949/3067=14, 3005/2.3=11, 2948=5, 1.8/2954=5...(7) HB2 CYS 69 - QD1 LEU 384 far 0 97 0 - 5.5-8.9 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 5.5-14.7 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 5.0-8.4 HG2 GLU 67 + QD1 LEU 384 far 0 89 0 - 6.4-13.1 HG2 GLU 76 + QD1 LEU 384 far 0 57 0 - 7.3-10.1 HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 7.8-10.6 Violated in 20 structures by 2.67 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 1.5-3.2 1078/3025=47, 2977/1636=42, 1.8/2962=35, 3.8/1074=33...(14) HB2 MET 83 - QD1 LEU 384 far 15 85 18 - 3.2-8.4 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 4.5-12.5 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 5.6-8.2 HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.8-7.0 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 8.0-12.9 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 9.4-12.3 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 9.4-15.1 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 = 0.59: HB2 CYS 69 + QB LEU 84 OK 59 73 95 84 1.5-6.2 4.7/8249=46, 3002/2.3=35, ~2560=24, 6.0/1195=15...(8) HG2 MET 83 - QB LEU 384 poor 16 87 45 41 4.7-13.1 2949/2938=15, 2.9/3000=9, 2948/3117=7, 3002/2.3=7...(7) HB2 CYS 69 - QB LEU 384 far 11 73 15 - 5.4-8.6 HG2 MET 83 - QB LEU 84 far 7 87 8 - 5.4-7.1 Violated in 4 structures by 0.10 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.62: HD2 PRO 75 + QD1 LEU 84 OK 62 100 63 99 3.4-5.0 1.8/8315=85, 2.9/2697=44, 3.6/3007=42, 2683=39...(13) HA GLN 71 - QD1 LEU 384 far 0 68 0 - 4.5-11.4 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 4.6-7.0 HD2 PRO 75 - QD1 LEU 384 far 0 100 0 - 5.1-10.5 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 5.2-7.6 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 7.3-12.7 Violated in 14 structures by 0.39 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.66: HA PRO 75 + QD1 LEU 84 OK 66 99 68 100 2.5-5.4 3.6/8315=63, 2.2/2697=61, 1643/1636=56, 3.6/3006=56...(11) HA PRO 75 - QD1 LEU 384 far 0 99 0 - 6.7-10.0 Violated in 5 structures by 0.08 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.37: HA LEU 86 + QB LEU 384 OK 37 99 40 93 4.0-12.3 2.9/2999=78, 3.0/3009=19, 3.6/3011=14, 6.4/3114=12...(12) HA GLU 67 - QB LEU 384 far 5 93 5 - 1.7-11.9 HA GLU 67 - QB LEU 84 far 0 93 0 - 5.0-9.8 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.2-6.6 HA GLU 76 - QB LEU 84 far 0 100 0 - 8.9-10.7 Violated in 20 structures by 8.01 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 3.9-4.4 383/2.5=67, 358/1087=66, 361/3.1=57, 3023/2.3=44...(20) H LEU 86 + QB LEU 384 OK 46 99 48 97 3.5-11.2 3.9/2999=66, 3.0/3008=66, 1101/2938=16, 363/3011=15...(14) HZ PHE 47 - QB LEU 84 far 0 90 0 - 5.0-7.8 HZ PHE 47 - QB LEU 384 far 0 90 0 - 5.9-12.2 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 6.9-9.8 HD1 TRP 72 - QB LEU 384 far 0 85 0 - 7.9-14.2 Violated in 4 structures by 0.07 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.88 A increased from 4.34 A): 2 out of 2 assignments used, quality = 0.98: H LEU 87 + QB LEU 84 OK 97 97 100 100 3.9-4.8 3017/2.5=79, 1104/3117=52, 357/3012=48, 363/3009=47...(18) H LEU 87 + QB LEU 384 OK 45 97 48 99 2.5-9.6 3.6/3008=70, 4.6/2999=67, 1104/3117=32, 4.7/3114=29...(15) Violated in 3 structures by 0.02 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 1.7-3.3 1087=89, 354/3.1=63, 3024/2.3=51, 3021/321=35...(15) H GLN 82 - QB LEU 84 far 2 73 3 - 4.2-6.1 HE21 GLN 71 - QB LEU 384 far 0 97 0 - 5.2-14.4 H GLU 85 - QB LEU 384 far 0 100 0 - 5.3-11.4 H GLN 82 - QB LEU 384 far 0 73 0 - 7.2-13.9 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 7.7-12.0 H ALA 43 - QB LEU 84 far 0 92 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.9 3.1=100 H LEU 84 - QB LEU 384 far 0 100 0 - 5.0-10.5 H ARG 78 - QB LEU 84 far 0 68 0 - 7.9-9.0 H ARG 78 - QB LEU 384 far 0 68 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 5.26 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.1-5.3 353/3.1=94, 1074/2.3=84, 356/3012=69, 6.2=60...(13) H MET 83 - QB LEU 384 far 2 90 3 - 5.8-13.0 Violated in 2 structures by 0.02 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.96: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.3-5.4 3020/2.5=77, 372/5.3=54, 364/3011=46, 5.0/3117=44...(15) H VAL 88 + QB LEU 384 OK 37 93 43 93 4.9-9.6 6.9/3008=38, 5.0/3114=31, 7.8/2999=30, 5.0/3117=27...(12) Violated in 2 structures by 0.01 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 6 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.1-3.7 383=86, 358/3.6=84, 361/3.0=70, 363/3017=62...(19) HZ PHE 47 - HA LEU 84 far 2 73 3 - 5.3-7.7 H LEU 86 - HA LEU 384 far 0 93 0 - 6.3-12.3 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 7.7-9.4 HZ PHE 47 - HA LEU 384 far 0 73 0 - 7.8-12.2 HD1 TRP 72 - HA LEU 384 far 0 65 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.84: H LEU 87 + HA LEU 84 OK 84 85 100 99 2.6-3.3 1104/3123=48, 363/383=45, 4.0/3131=44, 364/3020=40...(15) H LEU 87 - HA LEU 384 far 8 85 10 - 4.7-10.7 Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.3-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 5.8-7.0 H GLU 85 - HA LEU 384 far 0 100 0 - 6.2-12.0 HE21 GLN 71 - HA LEU 384 far 0 97 0 - 8.0-16.7 H GLN 82 - HA LEU 384 far 0 73 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.6-2.9 3.0=100 H LEU 84 - HA LEU 384 far 0 100 0 - 6.7-10.9 H ARG 78 - HA LEU 84 far 0 68 0 - 8.5-9.5 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 3.1-5.0 364/3017=62, 4.2/3131=55, 5.0/3123=51, 372/5.4=49...(13) H VAL 88 - HA LEU 384 far 0 93 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 5.18 A increased from 4.14 A): 1 out of 5 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 100 2.4-5.1 4.0/321=93, 3024/2.1=92, 354/3022=82, 5.5=82...(8) H GLU 85 - HG LEU 384 far 2 97 3 - 5.6-11.3 HE21 GLN 71 - HG LEU 384 far 2 85 3 - 5.4-17.8 HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.5-13.0 H ALA 43 - HG LEU 84 far 0 73 0 - 9.8-15.2 Violated in 3 structures by 0.05 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 1.7-3.9 3.1/321=85, 3025/2.1=85, 5.3=44, 354/3021=38...(14) H LEU 84 - HG LEU 384 far 2 100 3 - 4.4-10.1 H ARG 78 - HG LEU 84 far 0 68 0 - 6.6-9.3 H ARG 78 - HG LEU 384 far 0 68 0 - 7.9-13.8 Violated in 0 structures by 0.00 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 4.5-5.3 358/3024=73, 361/3025=67, 383/4.0=64, 3009/2.3=59...(14) H LEU 86 - QD1 LEU 384 poor 18 93 23 84 5.5-10.1 ~3008=54, 3009/2.3=27, 1101/3067=20, 1100/2997=18...(8) HD1 TRP 72 - QD1 LEU 384 far 3 65 5 - 5.3-13.3 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 5.9-7.6 HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 6.5-8.4 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 6.6-12.6 Violated in 5 structures by 0.05 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.33 A increased from 4.08 A): 1 out of 6 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.5-4.2 1087/2.3=85, 354/3025=74, 5.2=57, 3021/2.1=54...(16) HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 5.6-13.3 H GLU 85 - QD1 LEU 384 far 0 97 0 - 6.7-10.1 HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.1-10.0 H ALA 43 - QD1 LEU 84 far 0 73 0 - 8.7-11.0 H ALA 43 - QD1 LEU 384 far 0 73 0 - 9.9-16.7 Violated in 7 structures by 0.04 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 1.3-2.7 1080=74, 3022/2.1=49, 1079/2.3=47, 1078/3004=45...(19) H ARG 78 - QD1 LEU 84 far 0 68 0 - 4.7-6.3 H LEU 84 - QD1 LEU 384 far 0 100 0 - 5.4-8.7 H ARG 78 - QD1 LEU 384 far 0 68 0 - 7.0-10.3 Violated in 3 structures by 0.01 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.70: H ARG 74 + QD1 LEU 84 OK 62 63 100 99 2.3-4.4 4.8/8315=51, 4.8/3006=46, 314/2996=38, 5.0/2997=34...(16) H GLN 71 + QD1 LEU 84 OK 20 93 23 98 4.3-6.6 3.6/2996=66, 277=52, 222/8321=45, 5.0/2574=38...(9) H GLN 71 - QD1 LEU 384 far 5 93 5 - 3.4-10.6 H ARG 74 - QD1 LEU 384 far 0 63 0 - 5.4-9.0 Violated in 1 structures by 0.02 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 6 assignments used, quality = 0.00: HE ARG 44 + QD1 LEU 84 far 0 71 0 - 6.1-10.3 H ARG 66 + QD1 LEU 84 far 0 87 0 - 6.2-8.5 H ARG 66 + QD1 LEU 384 far 0 87 0 - 7.0-10.8 HE ARG 44 + QD1 LEU 384 far 0 71 0 - 7.3-15.9 H LEU 65 + QD1 LEU 84 far 0 60 0 - 8.4-11.1 H LEU 65 + QD1 LEU 384 far 0 60 0 - 9.0-12.4 Violated in 20 structures by 1.95 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 5.8-7.0 QD1 LEU 87 + HG3 GLU 381 far 0 96 0 - 7.9-13.3 QD1 LEU 84 + HG3 GLU 381 far 0 96 0 - 8.0-12.9 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 8.4-10.2 Violated in 20 structures by 2.52 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 13 assignments used, quality = 0.00: QD1 LEU 87 + HG2 GLU 85 far 4 58 8 - 4.6-7.1 QD1 LEU 84 + HG2 GLU 85 far 3 58 5 - 4.8-6.6 QD1 LEU 87 + HG2 GLU 385 far 0 58 0 - 6.0-10.4 QD1 LEU 84 + HG2 GLU 81 far 0 96 0 - 6.0-7.4 QD1 LEU 84 + HG2 GLU 385 far 0 58 0 - 6.9-11.7 QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 7.1-9.0 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 8.0-10.3 QD1 LEU 87 + HG2 GLU 381 far 0 96 0 - 8.2-12.8 QD1 LEU 84 + HG2 GLU 381 far 0 96 0 - 9.0-13.3 QD2 LEU 89 + HG2 GLU 385 far 0 56 0 - 9.0-17.1 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 9.1-10.6 Violated in 20 structures by 0.57 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.54 A increased from 4.03 A): 1 out of 10 assignments used, quality = 0.66: QD2 LEU 86 + HG3 GLU 85 OK 66 68 100 97 1.6-4.1 2.1/3057=61, 3031/1.8=60, 6.6/1389=30, 1098/5.8=28...(9) QD2 LEU 86 - HG3 GLU 385 far 5 68 8 - 3.9-14.1 QG1 VAL 88 - HG3 GLU 85 far 2 98 3 - 5.0-8.0 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 6.6-12.0 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 7.6-11.6 QD1 LEU 93 - HG3 GLU 385 far 0 85 0 - 8.7-19.9 QG1 VAL 77 - HG3 GLU 85 far 0 95 0 - 9.7-12.6 QG1 VAL 77 - HG3 GLU 385 far 0 95 0 - 10.0-14.6 Violated in 7 structures by 0.04 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 5.17 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 1.7-4.6 3030/1.8=93, ~3057=59, 1090/1085=38, 1098/5.8=38...(8) QD2 LEU 86 - HG2 GLU 381 far 4 37 10 - 4.7-14.4 QD2 LEU 86 - HG2 GLU 385 lone 3 68 33 13 3.1-13.4 1090/1085=6, 2998/6.6=5, ~3057=2 QG1 VAL 88 - HG2 GLU 85 far 2 98 3 - 5.5-8.5 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 6.0-9.3 QG1 VAL 77 - HG2 GLU 381 far 0 57 0 - 6.2-16.5 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 7.8-12.8 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 7.8-11.7 QG1 VAL 77 - HG2 GLU 85 far 0 95 0 - 8.6-12.0 QD1 LEU 93 - HG2 GLU 385 far 0 85 0 - 8.7-19.6 QG1 VAL 77 - HG2 GLU 385 far 0 95 0 - 8.8-14.1 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 9.0-13.1 QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 9.2-11.9 Violated in 2 structures by 0.01 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.37: QG1 VAL 88 + HA GLU 85 OK 37 90 45 91 2.4-5.3 2.1/3151=61, 3033/2.5=47, 4.0/3045=41, ~1089=24...(6) QG1 VAL 88 - HA GLU 385 far 0 90 0 - 6.8-9.1 QD1 LEU 93 - HA GLU 385 far 0 96 0 - 7.2-16.9 QD1 LEU 93 - HA GLU 85 far 0 96 0 - 7.2-11.8 QD2 LEU 118 - HA GLU 85 far 0 99 0 - 9.6-13.1 Violated in 17 structures by 0.88 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 9 assignments used, quality = 0.26: QG1 VAL 88 + QB GLU 85 OK 26 90 30 95 3.7-6.4 3032/2.5=85, ~3151=51, ~1089=34, 2998/5.3=4 QD1 LEU 93 - QB GLU 385 far 0 96 0 - 6.0-16.5 QG1 VAL 88 - QB GLU 385 far 0 90 0 - 7.0-9.7 QD1 LEU 93 - QB GLU 85 far 0 96 0 - 7.0-11.1 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 8.6-12.2 QG1 VAL 77 - QB GLU 85 far 0 83 0 - 8.8-12.1 QG1 VAL 77 - QB GLU 385 far 0 83 0 - 8.8-13.9 Violated in 18 structures by 1.09 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.12 A increased from 4.82 A): 1 out of 7 assignments used, quality = 0.23: HB2 SER 79 + HG2 GLU 81 OK 23 52 95 46 2.3-5.2 342/5.0=23, 344/4.9=19, 331/7.3=13 HA SER 79 - HG2 GLU 81 poor 16 52 73 42 3.6-6.0 344/4.9=24, 342/5.0=22 HB2 SER 79 - HG2 GLU 85 far 7 89 8 - 5.2-8.9 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.1-8.9 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 7.4-22.5 HA SER 79 - HG2 GLU 381 far 0 52 0 - 9.4-22.0 HB2 SER 79 - HG2 GLU 385 far 0 89 0 - 9.6-21.2 Violated in 3 structures by 0.13 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 - 6.3-9.8 HA SER 79 + HG3 GLU 85 far 0 89 0 - 8.6-10.2 HB2 SER 79 + HG3 GLU 385 far 0 89 0 - 9.2-21.7 Violated in 20 structures by 2.80 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: H SER 111 + HG3 GLU 85 far 0 100 0 - 7.8-11.5 H SER 111 + HG3 GLU 385 far 0 100 0 - 9.2-23.6 Violated in 20 structures by 5.24 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.81: H GLU 85 + HG3 GLU 85 OK 81 83 100 98 1.9-3.5 1085/1.8=76, 3.0/1389=59, 5.2=43, 358/5.8=24...(12) H GLN 82 - HG3 GLU 85 far 0 100 0 - 4.6-5.6 H GLU 85 - HG3 GLU 385 far 0 83 0 - 6.0-17.5 H GLN 82 - HG3 GLU 385 far 0 100 0 - 7.6-20.2 H GLU 114 - HG3 GLU 385 far 0 76 0 - 7.7-21.8 H GLU 114 - HG3 GLU 85 far 0 76 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + HG2 GLU 85 far 0 99 0 - 8.6-12.2 Violated in 20 structures by 6.64 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 3 out of 10 assignments used, quality = 0.98: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 2.1-2.9 1085=75, 3037/1.8=62, ~1389=31, ~325=26...(12) H GLN 82 + HG2 GLU 85 OK 53 97 88 62 3.4-4.2 1057=48, 3042/2.5=14, ~362=10, 3.6/294=5 H GLN 82 + HG2 GLU 81 OK 49 60 88 95 1.9-4.0 1058/1.8=57, 1062/2.9=44, 5.0=37, 335/4.9=31...(11) H GLU 85 - HG2 GLU 81 far 0 58 0 - 4.9-7.6 H GLU 85 - HG2 GLU 385 far 0 96 0 - 6.1-17.1 HE21 GLN 71 - HG2 GLU 381 far 0 65 0 - 6.8-23.4 H GLN 82 - HG2 GLU 381 far 0 60 0 - 7.4-22.0 H GLN 82 - HG2 GLU 385 far 0 97 0 - 7.8-19.9 HE21 GLN 71 - HG2 GLU 385 far 0 100 0 - 8.6-20.5 H GLU 85 - HG2 GLU 381 far 0 58 0 - 9.3-19.7 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 - 5.6-9.4 Violated in 20 structures by 4.12 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.76: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.1-2.7 3.3=100 H GLN 82 + QB GLU 85 OK 30 100 38 80 3.5-6.0 1057/2.5=57, ~385=22, 1061/8.5=10, 338/8.9=9...(8) H GLU 114 - QB GLU 85 far 0 90 0 - 7.0-9.9 H GLU 85 - QB GLU 385 far 0 65 0 - 7.1-15.4 HE21 GLN 71 - QB GLU 385 far 0 87 0 - 7.7-18.1 H GLN 82 - QB GLU 385 far 0 100 0 - 8.1-18.1 H GLU 114 - QB GLU 385 far 0 90 0 - 8.3-18.4 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 - 5.6-8.5 H GLU 113 + QB GLU 385 far 0 100 0 - 6.0-16.7 H GLY 110 + QB GLU 85 far 0 99 0 - 7.2-11.2 Violated in 20 structures by 2.22 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.6-2.7 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 5.9-7.6 H GLU 114 - HA GLU 85 far 0 76 0 - 7.7-10.0 H GLU 85 - HA GLU 385 far 0 83 0 - 8.0-15.1 HE21 GLN 71 - HA GLU 385 far 0 97 0 - 8.8-18.9 H GLU 114 - HA GLU 385 far 0 76 0 - 9.2-18.5 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.52: H VAL 88 + HA GLU 85 OK 52 100 53 100 3.5-5.6 372=98, 1121/3151=55, 4.0/3032=51, 362/3.6=40...(15) H VAL 88 - HA GLU 385 far 0 100 0 - 5.9-12.7 Violated in 20 structures by 0.77 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-2.9 2.9=100 HB3 LEU 89 + HA LEU 86 OK 55 100 70 79 2.2-5.5 1886=37, 1.8/1888=31, 1146/408=30, 1131/3088=28 HB3 LEU 89 - HA LEU 386 far 0 100 0 - 5.7-18.5 HB3 LEU 86 - HA LEU 386 far 0 99 0 - 6.5-19.0 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 7.1-16.2 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 7.6-10.8 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 8.1-14.0 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 8.2-14.4 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 1.9-2.5 3.1=100 QD1 LEU 86 - HB3 LEU 386 far 0 78 0 - 5.1-16.4 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-2.5 3.1=100 QG1 VAL 88 - HB3 LEU 386 far 0 83 0 - 4.3-12.3 QD2 LEU 86 - HB3 LEU 386 far 0 100 0 - 4.8-14.0 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.4-8.6 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 6.9-10.1 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 8.2-12.0 QG1 VAL 77 - HB3 LEU 386 far 0 90 0 - 9.6-13.9 QG2 VAL 77 - HB3 LEU 386 far 0 100 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 1 out of 13 assignments used, quality = 0.26: QD1 LEU 87 + QD2 LEU 86 OK 26 99 43 61 1.8-3.6 3.1/3052=19, 1104/1105=16, 2.1/3050=14, 8271/8187=10...(11) ?HB3 LEU 73 - QD2 LEU 86 far 12 96 13 - 1.8-6.8 QD1 LEU 87 - QD2 LEU 386 far 2 99 3 - 2.7-6.9 QD1 LEU 84 - QD2 LEU 386 far 2 99 3 - 2.8-8.4 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 3.1-4.7 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 5.8-8.0 QD2 LEU 89 - QD2 LEU 386 far 0 99 0 - 5.9-13.4 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 6.5-7.5 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 6.6-9.6 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 8.4-14.0 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 8.6-12.3 QD2 LEU 89 - QD2 LEU 422 far 0 75 0 - 9.6-16.8 Violated in 11 structures by 0.37 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 2 out of 23 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 86 OK 54 100 63 86 1.4-6.0 2.1/3049=67, 3.0/3052=27, 3100/1105=21, 3099/3077=20...(6) HG2 ARG 103 - QD2 LEU 122 poor 18 54 33 - 2.2-5.7 HG2 ARG 123 - QD2 LEU 122 poor 12 72 30 54 1.7-7.6 4044/5.1=14, 5.3/3079=13, 2.5/4039=11, 4038=10...(9) HG LEU 84 - QD2 LEU 386 far 10 99 10 - 1.6-10.4 HB ILE 100 - QD2 LEU 122 poor 9 77 50 23 2.3-6.4 ~4005=10, 3.0/425=6, 431=4, ~425=3 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 3.5-12.9 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 3.9-6.9 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.1-6.5 HG LEU 86 - QD2 LEU 386 far 0 100 0 - 4.4-13.7 HG LEU 87 - QD2 LEU 386 far 0 100 0 - 4.5-9.3 HB ILE 100 - QD2 LEU 422 far 0 77 0 - 5.3-14.1 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.8-8.6 HG2 ARG 103 - QD2 LEU 422 far 0 54 0 - 5.9-16.1 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 6.1-10.4 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.3-11.5 HB3 ARG 124 - QD2 LEU 422 far 0 71 0 - 6.6-19.8 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 7.6-9.5 HG2 ARG 123 - QD2 LEU 422 far 0 72 0 - 7.9-16.3 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 8.5-15.1 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 8.8-13.5 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 9.2-12.5 HB3 GLU 53 - QD2 LEU 122 far 0 58 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 13 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.2-2.5 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 poor 13 84 43 38 1.8-6.8 191/193=21, 255/259=11, 3169/3049=10, 3169/8.6=2 HB3 LEU 86 - QD2 LEU 386 far 0 100 0 - 4.8-14.0 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.9-6.7 HB3 LEU 89 - QD2 LEU 386 far 0 99 0 - 5.9-14.5 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.0-8.2 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 6.5-11.5 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 7.2-13.9 HB3 LEU 93 - QD2 LEU 422 far 0 40 0 - 7.2-20.0 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.5-13.9 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 8.2-12.8 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 1 out of 14 assignments used, quality = 0.49: HB2 LEU 87 + QD2 LEU 86 OK 49 78 65 97 2.0-4.9 3.1/3049=77, 1110/1105=40, 1092/3077=34, 3.0/3050=23...(11) QB GLN 107 - QD2 LEU 122 poor 15 76 20 - 1.9-7.6 QG GLU 125 - QD2 LEU 122 poor 5 78 30 21 2.2-7.5 6.9/3079=15, 8.1/4039=4, 2753=2 HG2 PRO 97 - QD2 LEU 422 far 3 56 5 - 3.6-15.4 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 4.6-11.8 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 4.7-7.4 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 4.7-10.2 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 5.3-11.5 HB2 LEU 87 - QD2 LEU 386 far 0 78 0 - 6.3-10.1 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 7.0-17.8 QB GLN 107 - QD2 LEU 422 far 0 76 0 - 8.3-17.4 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 9.0-11.8 HG3 GLU 76 - QD2 LEU 386 far 0 81 0 - 9.4-13.8 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 9.6-15.6 Violated in 2 structures by 0.11 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 1.9-2.5 3.1=100 ?HB3 LEU 73 - QD1 LEU 86 far 10 84 13 - 3.2-6.4 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 5.1-16.4 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.2-8.4 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 6.7-10.5 HB3 LEU 89 - QD1 LEU 386 far 0 99 0 - 6.8-17.1 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 7.8-13.3 HB3 LEU 62 - QD1 LEU 386 far 0 68 0 - 8.0-15.1 HB3 LEU 62 - QD1 LEU 86 far 0 68 0 - 8.7-13.1 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 9.4-13.0 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 13 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 84 - QD1 LEU 386 poor 8 99 40 22 2.0-12.1 ~2999=14, 3064/3.1=5, ~2998=4 HG LEU 87 - QD1 LEU 86 far 7 100 8 - 2.3-6.0 HG LEU 87 - QD1 LEU 386 far 0 100 0 - 4.2-11.8 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 4.7-8.3 HG LEU 86 - QD1 LEU 386 far 0 100 0 - 5.2-16.2 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 5.2-15.4 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 6.2-10.3 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 6.6-9.8 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 7.5-14.9 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 7.7-12.8 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 7.7-11.5 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 7.7-11.3 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 2.2-2.5 3.1=81, 342/2.1=63, 3.9/3080=24, 3084/3082=15...(10) QB LEU 84 + QD1 LEU 386 OK 23 90 48 54 1.2-10.8 2999/3.1=34, 3008/4.1=19, 3009/1099=6, 2998/2.1=5 ?HB3 LEU 73 - QD1 LEU 86 far 1 26 5 - 3.2-6.4 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 3.5-6.6 QE MET 83 - QD1 LEU 386 far 0 100 0 - 3.8-11.1 QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.0-5.9 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 4.8-9.2 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 4.8-15.7 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 6.4-17.2 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 6.6-9.8 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 7.2-11.1 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 7.5-14.9 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 7.7-12.8 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 7.7-11.3 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 8.6-12.7 HG2 ARG 78 - QD1 LEU 386 far 0 100 0 - 8.7-16.2 HB2 LEU 62 - QD1 LEU 386 far 0 85 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.40 A increased from 4.14 A): 1 out of 8 assignments used, quality = 0.88: HG3 MET 83 + QD1 LEU 86 OK 88 99 95 93 2.2-4.3 3.8/3062=63, 2956/3068=57, 1.8/3058=51, 2954/6.9=6 QG GLU 90 - QD1 LEU 86 lone 0 89 55 1 3.9-5.5 QG GLU 90 - QD1 LEU 386 far 0 89 0 - 5.8-16.3 HG3 MET 83 - QD1 LEU 386 far 0 99 0 - 5.8-14.6 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 8.4-12.1 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 9.0-15.0 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 9.1-11.8 HB2 LEU 68 - QD1 LEU 386 far 0 99 0 - 9.7-15.0 Violated in 0 structures by 0.00 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 = 0.99: HG3 GLU 85 + QD1 LEU 86 OK 99 100 100 99 1.9-5.2 3030/2.1=87, ~3031=54, 5.8/3080=48, 1389/6.6=39...(8) HG3 GLU 85 - QD1 LEU 386 lone 4 100 38 10 3.8-16.4 7.1/3055=7, ~3031=2 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.2-8.4 HB2 LEU 89 - QD1 LEU 386 far 0 99 0 - 6.3-16.7 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 6.3-11.4 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 8.7-12.1 HG3 GLU 76 - QD1 LEU 386 far 0 68 0 - 8.8-14.8 HG3 GLU 114 - QD1 LEU 386 far 0 96 0 - 9.3-20.2 HG3 GLU 67 - QD1 LEU 386 far 0 100 0 - 9.4-18.0 Violated in 6 structures by 0.04 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.87 A increased from 4.59 A): 1 out of 6 assignments used, quality = 0.71: HG2 MET 83 + QD1 LEU 86 OK 71 73 98 99 2.5-4.5 1.8/3056=89, 3.8/3062=74, 2949/3068=44, 2948/6.9=6 HD3 ARG 44 - QD1 LEU 86 poor 20 97 38 55 3.2-8.4 186/3081=49, 1836/260=11 HB2 CYS 69 - QD1 LEU 86 far 4 87 5 - 4.8-7.8 HB2 CYS 69 - QD1 LEU 386 far 2 87 3 - 5.4-11.3 HG2 MET 83 - QD1 LEU 386 far 2 73 3 - 5.4-15.6 HD3 ARG 44 - QD1 LEU 386 far 0 97 0 - 10.0-17.0 Violated in 0 structures by 0.00 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 7 assignments used, quality = 0.00: HD3 ARG 78 + QD1 LEU 86 far 0 83 0 - 4.7-7.2 QB PRO 40 + QD1 LEU 86 far 0 90 0 - 4.9-9.0 HA ARG 44 + QD1 LEU 86 far 0 85 0 - 5.8-9.1 HB3 TRP 72 + QD1 LEU 86 far 0 97 0 - 6.6-9.8 HD3 ARG 78 + QD1 LEU 386 far 0 83 0 - 8.4-16.2 HB3 TRP 72 + QD1 LEU 386 far 0 97 0 - 9.8-14.0 QB PRO 40 + QD1 LEU 386 far 0 90 0 - 9.9-14.5 Violated in 20 structures by 1.24 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 10 assignments used, quality = 0.00: HD2 ARG 78 - QD1 LEU 86 far 2 68 3 - 3.8-7.6 HE2 LYS 80 - QD1 LEU 386 lone 0 99 28 0 1.8-16.2 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 5.1-8.4 HD2 ARG 66 - QD1 LEU 386 far 0 100 0 - 6.1-16.3 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 7.3-9.7 HA CYS 69 - QD1 LEU 386 far 0 65 0 - 7.8-13.0 HD2 ARG 78 - QD1 LEU 386 far 0 68 0 - 7.9-17.1 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 8.0-12.9 HB2 PHE 92 - QD1 LEU 86 far 0 95 0 - 9.0-11.3 HB2 PHE 92 - QD1 LEU 386 far 0 95 0 - 9.3-16.9 Violated in 13 structures by 0.49 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 - 3.7-7.5 HD2 ARG 70 + QD1 LEU 386 far 0 100 0 - 6.7-16.7 HA LEU 73 + QD1 LEU 386 far 0 100 0 - 7.7-14.2 HD2 ARG 70 + QD1 LEU 86 far 0 100 0 - 7.8-12.0 Violated in 20 structures by 1.74 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.85: HA MET 83 + QD1 LEU 86 OK 85 90 100 94 1.6-3.2 2975/2.1=53, 1784/3068=51, 3.8/3056=36, 382/3080=31...(7) HA MET 83 - QD1 LEU 386 far 0 90 0 - 4.6-15.4 HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 8.3-12.8 Violated in 1 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 2 out of 12 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 31 90 40 85 1.5-13.0 2999=68, 3008/3.0=29, 3055/3.1=9, 2.5/3064=7...(9) QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.5-7.1 QE MET 83 - HB3 LEU 86 far 0 100 0 - 6.0-8.5 HB2 LEU 86 - HB3 LEU 386 far 0 99 0 - 6.3-20.1 QE MET 83 - HB3 LEU 386 far 0 100 0 - 6.4-13.7 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 7.9-13.0 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 8.0-13.4 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 8.3-19.9 HB2 LEU 62 - HB3 LEU 386 far 0 85 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.4-3.0 3.0=100 HG LEU 84 - HB3 LEU 386 poor 15 100 23 67 2.9-15.7 321/2999=54, ~3008=17, 3054/3.1=4, ~2998=4...(6) HG LEU 87 - HB3 LEU 86 far 7 97 8 - 3.0-6.3 HG3 PRO 112 - HB3 LEU 386 far 0 100 0 - 4.0-17.2 HG LEU 87 - HB3 LEU 386 far 0 97 0 - 4.9-13.6 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.1-9.6 HG LEU 86 - HB3 LEU 386 far 0 95 0 - 6.3-18.7 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.4-10.5 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 7.4-12.0 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 = 0.49: QD2 LEU 73 + HB3 LEU 86 OK 49 83 60 98 2.9-5.6 3068/3.1=62, 1786/3.9=44, 3066/3.0=43, 1788/1108=36...(13) QD2 LEU 73 - HB3 LEU 386 far 2 83 3 - 4.7-11.2 Violated in 15 structures by 0.52 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.60: QD2 LEU 73 + HG LEU 86 OK 60 100 60 100 3.3-5.3 3068/2.1=98, 3065/3.0=55, 1101/3075=53, 1102/3076=46...(13) QD2 LEU 73 - HG LEU 386 far 12 100 13 - 3.9-11.2 Violated in 14 structures by 0.33 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 1.3-1.9 2.1/2997=58, 2937/1636=50, 1932=33, 2938/2.3=32...(33) QD2 LEU 73 + QD1 LEU 384 OK 37 100 48 77 1.8-7.2 2.1/2997=26, 2938/2.3=16, ~2993=15, 1932=14...(18) Violated in 0 structures by 0.00 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.49: QD2 LEU 73 + QD1 LEU 86 OK 49 100 55 89 2.0-4.4 3066/2.1=30, 1784/3062=27, 3065/3.1=24, 1101/3080=24...(15) QD2 LEU 73 - QD1 LEU 386 far 7 100 8 - 3.3-9.7 Violated in 19 structures by 0.71 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 9 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 3.9-7.7 HB3 LEU 89 - HB2 LEU 386 far 0 60 0 - 4.8-20.0 HB3 LEU 86 - HB2 LEU 386 far 0 73 0 - 6.3-20.1 HB3 LEU 65 - HB2 LEU 386 far 0 95 0 - 7.9-15.5 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.7-12.1 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 9.4-13.0 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 2.1-3.5 3.9=100 H LEU 86 - HB3 LEU 386 far 2 100 3 - 4.5-17.4 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 5.8-8.8 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 7.5-16.5 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 7.5-14.2 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 1 out of 7 assignments used, quality = 0.23: HZ2 TRP 72 + HB3 LEU 86 OK 23 78 30 99 4.1-9.8 3074/1.8=72, 198/3065=37, ~264=37, 190/3.0=31...(14) HH2 TRP 72 - HB3 LEU 86 far 14 97 15 - 4.0-7.9 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 6.0-8.8 QE PHE 47 - HB3 LEU 386 far 0 87 0 - 7.6-13.9 HH2 TRP 72 - HB3 LEU 386 far 0 97 0 - 8.9-16.5 H GLU 67 - HB3 LEU 386 far 0 100 0 - 9.0-19.7 HZ2 TRP 72 - HB3 LEU 386 far 0 78 0 - 9.3-17.9 Violated in 16 structures by 0.78 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 10 97 10 - 4.3-18.0 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 5.7-8.2 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 7.5-13.0 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 7.7-17.3 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 6 assignments used, quality = 0.35: HZ2 TRP 72 + HB2 LEU 86 OK 35 93 38 99 3.6-8.4 3072/1.8=82, ~264=40, 3081/3.1=40, 190/3.0=38...(13) HH2 TRP 72 - HB2 LEU 86 poor 19 85 23 - 4.7-6.5 QE PHE 47 - HB2 LEU 86 far 2 97 3 - 5.0-8.0 QE PHE 47 - HB2 LEU 386 far 0 97 0 - 7.9-14.6 HH2 TRP 72 - HB2 LEU 386 far 0 85 0 - 8.5-17.5 HZ2 TRP 72 - HB2 LEU 386 far 0 93 0 - 9.4-18.9 Violated in 18 structures by 0.66 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 2.0-4.2 3077/2.1=84, 1099/2.1=77, 1096/3.0=71, 3.9/342=69...(17) H LEU 86 - HG LEU 386 far 7 100 8 - 4.6-16.5 HZ PHE 47 - HG LEU 86 far 0 95 0 - 4.9-9.0 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 5.3-12.3 HZ PHE 47 - HG LEU 386 far 0 95 0 - 8.1-16.6 Violated in 2 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 3.2-4.3 1105/2.1=82, 1108/3.0=71, 3084/342=66, 3082/2.1=64...(14) H LEU 87 - HG LEU 386 far 0 100 0 - 5.6-15.3 H ARG 46 - HG LEU 86 far 0 63 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.2-2.3 1098=98, 1099/2.1=59, 3075/2.1=54, 1096/3.1=53...(20) H LEU 86 - QD2 LEU 386 far 2 100 3 - 4.0-12.3 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 4.3-10.8 HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 4.3-7.7 HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 7.6-12.3 HD1 TRP 72 - QD2 LEU 386 far 0 90 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 3 out of 12 assignments used, quality = 0.79: HH2 TRP 72 + QD2 LEU 86 OK 48 85 60 95 1.9-6.1 205/3049=37, ~3081=36, ~3072=27, ~3074=26...(14) HZ2 TRP 72 + QD2 LEU 86 OK 48 93 53 98 1.9-7.6 3072/3.1=45, 3074/3.1=43, 193=35, 190/2.1=34...(15) H ARG 103 + QD2 LEU 122 OK 21 54 45 85 3.2-6.5 3994/2.1=40, 5.3/4008=21, 4.0/3556=19, 4.0/3543=19...(10) H ILE 100 - QD2 LEU 122 poor 19 63 30 - 3.4-8.2 QE PHE 47 - QD2 LEU 86 far 10 97 10 - 4.1-7.3 H ILE 100 - QD2 LEU 422 far 2 63 3 - 3.3-13.9 HZ2 TRP 72 - QD2 LEU 386 far 0 93 0 - 6.3-13.1 H GLU 67 - QD2 LEU 386 far 0 98 0 - 6.6-14.5 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 6.8-10.5 HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 6.8-12.2 H ARG 103 - QD2 LEU 422 far 0 54 0 - 6.9-17.3 H GLU 67 - QD2 LEU 86 far 0 98 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 4.13 A increased from 3.48 A): 1 out of 8 assignments used, quality = 0.67: H ARG 124 + QD2 LEU 122 OK 67 78 98 88 2.3-4.4 591/5.1=39, 1340=29, 3.6/934=23, 4.0/4039=20...(13) H LEU 73 - QD2 LEU 86 far 10 97 10 - 4.1-8.1 H ARG 108 - QD2 LEU 122 far 0 68 0 - 5.0-11.2 H ARG 78 - QD2 LEU 86 far 0 73 0 - 7.0-8.6 H LEU 73 - QD2 LEU 386 far 0 97 0 - 7.9-11.0 H ARG 124 - QD2 LEU 422 far 0 78 0 - 8.0-17.7 H ARG 78 - QD2 LEU 386 far 0 73 0 - 8.6-12.6 H CYS 49 - QD2 LEU 86 far 0 71 0 - 9.3-14.6 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 1.7-4.0 1099=97, 3077/2.1=79, 3075/2.1=66, 1096/3.1=63...(22) H LEU 86 - QD1 LEU 386 far 17 100 18 - 3.8-14.8 HD1 TRP 72 - QD1 LEU 86 far 2 90 3 - 4.0-8.8 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 5.2-8.0 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 8.3-14.9 HD1 TRP 72 - QD1 LEU 386 far 0 90 0 - 9.9-15.5 Violated in 7 structures by 0.03 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.53: HZ2 TRP 72 + QD1 LEU 86 OK 53 98 55 99 1.9-5.3 198/3068=56, 190/2.1=42, ~264=41, 193/2.1=34...(14) QE PHE 47 - QD1 LEU 86 far 2 95 3 - 5.1-7.7 H TRP 72 - QD1 LEU 86 far 0 97 0 - 6.8-9.9 HZ2 TRP 72 - QD1 LEU 386 far 0 98 0 - 7.3-15.5 QE PHE 47 - QD1 LEU 386 far 0 95 0 - 7.5-12.7 H TRP 72 - QD1 LEU 386 far 0 97 0 - 8.2-13.5 Violated in 3 structures by 0.07 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 1.5-4.3 5.0=93, 1105/2.1=92, 3076/2.1=84, 1108/3.1=79...(19) H LEU 87 - QD1 LEU 386 far 10 100 10 - 4.9-13.7 H ARG 46 - QD1 LEU 86 far 0 63 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.0-4.1 1108=100, 3084/1.8=78, 359/1096=69, 1105/3.1=68...(18) H LEU 87 - HB3 LEU 386 far 0 100 0 - 5.4-15.8 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 2.2-4.4 4.6=91, 1108/1.8=87, 359/3.9=68, 1105/3.1=68...(16) H LEU 87 - HB2 LEU 386 far 2 100 3 - 4.9-16.6 Violated in 1 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.7-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 4.1-10.3 QE PHE 47 - HA LEU 86 far 0 95 0 - 4.6-7.7 H ILE 100 - HA ARG 103 far 0 67 0 - 6.9-7.6 QE PHE 47 - HA LEU 386 far 0 95 0 - 8.7-13.2 H ILE 100 - HA ARG 403 far 0 67 0 - 9.0-21.7 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.9-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 2 95 3 - 4.4-7.8 H LEU 86 - HA LEU 386 far 0 100 0 - 6.2-16.9 HZ PHE 47 - HA LEU 386 far 0 95 0 - 8.8-15.7 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 8.8-14.6 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.64 A increased from 4.37 A): 1 out of 5 assignments used, quality = 0.71: H GLU 90 + HA LEU 86 OK 71 73 100 97 2.3-4.8 408=69, 412/3088=44, 4.6/1886=43, 4.6/1888=39...(8) H GLU 90 - HA LEU 386 far 0 73 0 - 7.8-18.4 H ALA 117 - HA ARG 403 far 0 63 0 - 8.6-20.8 H GLY 94 - HA LEU 86 far 0 100 0 - 8.6-11.7 H GLY 94 - HA LEU 386 far 0 100 0 - 9.3-19.8 Violated in 1 structures by 0.01 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 99 3.2-5.3 404/408=65, 366/3.6=63, 1131/1886=63, 3.9/1888=56...(8) H LEU 89 - HA LEU 386 far 2 97 3 - 5.6-15.9 H GLY 127 - HA ARG 103 far 0 34 0 - 6.1-16.3 H GLN 101 - HA ARG 103 far 0 47 0 - 6.3-6.8 H ALA 116 - HA LEU 386 far 0 95 0 - 7.9-19.3 H GLN 101 - HA ARG 403 far 0 47 0 - 8.7-22.7 Violated in 3 structures by 0.02 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 4.68 A increased from 3.75 A): 2 out of 4 assignments used, quality = 0.87: HZ3 TRP 72 + QD2 LEU 87 OK 73 78 95 98 3.4-4.8 2.4/3090=52, ~3094=40, 215=39, ~205=36...(11) HE3 TRP 72 + QD2 LEU 87 OK 52 99 58 92 3.8-6.2 211/3134=42, 4.3/3090=37, 2.5/215=35, 3094/2.1=34...(9) HZ3 TRP 72 - QD2 LEU 387 poor 18 78 23 - 4.1-7.4 HE3 TRP 72 - QD2 LEU 387 far 0 99 0 - 5.5-8.2 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 = 0.44: HH2 TRP 72 + QD2 LEU 87 OK 44 100 48 93 1.4-4.8 204=54, 205/2.1=30, 120/4.0=24, 203/2.1=20...(13) QE PHE 47 - QD2 LEU 87 poor 19 65 40 74 2.0-4.9 ~8274=26, 314/3.1=12, ~3103=12, ~290=11...(12) HH2 TRP 72 - QD2 LEU 387 poor 16 100 30 55 2.9-8.0 204=23, 2.5/192=10, 205/3116=9, 207/3134=8...(9) H GLU 67 - QD2 LEU 387 far 5 99 5 - 3.3-10.5 QE PHE 47 - QD2 LEU 387 far 0 65 0 - 4.1-6.3 H GLU 67 - QD2 LEU 87 far 0 99 0 - 4.4-8.7 Violated in 19 structures by 1.05 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.82 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 2.2-4.0 1104/2.1=75, 3100/2.1=67, 1110/3.1=61, 1106=60...(18) H LEU 87 + QD2 LEU 387 OK 38 97 45 88 3.7-6.6 1106=29, 1103/8280=26, 1104/3116=22, 2.9/847=19...(14) Violated in 0 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 = 0.55: H GLU 90 + QD2 LEU 87 OK 55 100 58 96 4.8-6.7 407/4.0=61, 367/5.0=47, 408/6.4=35, 404/7.6=27...(9) H GLU 90 - QD2 LEU 387 far 0 100 0 - 5.8-9.9 H ALA 63 - QD2 LEU 387 far 0 93 0 - 6.8-12.5 H ALA 63 - QD2 LEU 87 far 0 93 0 - 7.4-10.6 Violated in 19 structures by 0.87 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.65 A increased from 4.37 A): 2 out of 2 assignments used, quality = 0.98: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 1.2-4.6 5.0=81, 1119/3.1=71, 1118/2.1=71, 3098/2.1=67...(24) H VAL 88 + QD2 LEU 387 OK 39 97 48 85 2.4-6.9 364/1106=23, 5.0/3116=21, 3.6/847=21, 3102/3127=20...(13) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 5.50 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.54: HE3 TRP 72 + QD1 LEU 87 OK 54 57 98 97 2.8-6.1 4.3/205=50, ~3089=38, ~215=32, 2.5/216=31...(13) HE3 TRP 72 - QD1 LEU 387 far 6 57 10 - 5.7-8.8 Violated in 3 structures by 0.05 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 92 97 95 100 1.5-5.0 205=66, 204/2.1=50, 120/4.0=43, 203/2.1=37...(21) QE PHE 47 + QD1 LEU 87 OK 65 85 78 98 3.3-5.2 2.2/8274=70, 314/3.1=27, 3154/6.3=26, ~3103=23...(19) HZ2 TRP 72 + QD1 LEU 87 OK 56 76 75 99 1.4-5.3 2.5/205=49, 121/4.0=38, 190/2.1=32, 5.0/3094=31...(19) HH2 TRP 72 - QD1 LEU 387 poor 18 97 23 84 4.0-8.2 ~8227=49, 207/8186=34, 204/2.1=21, 204/3116=16...(12) HZ2 TRP 72 - QD1 LEU 387 poor 17 76 23 - 3.7-9.1 H GLU 67 - QD1 LEU 387 far 13 100 13 - 3.5-11.1 QE PHE 47 - QD1 LEU 387 far 6 85 8 - 4.5-7.6 H GLU 67 - QD1 LEU 87 far 0 100 0 - 5.5-8.6 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.2-3.5 1104=99, 3100/2.1=69, 1110/3.1=63, 1105/3049=60...(21) H LEU 87 - QD1 LEU 387 far 17 100 18 - 3.9-7.2 H ARG 46 - QD1 LEU 87 far 0 60 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.86: H LEU 84 + QD1 LEU 87 OK 82 89 93 100 3.0-4.4 3.0/3123=69, 3.1/3117=55, 1081/3115=35, ~3128=34...(20) H LEU 84 + QD1 LEU 387 OK 24 89 33 84 4.3-7.8 3.1/3117=34, 1082/8186=28, ~3114=24, 3.0/3123=18...(12) H ARG 78 - QD1 LEU 87 far 0 100 0 - 7.1-9.8 H ARG 78 - QD1 LEU 387 far 0 100 0 - 8.4-11.8 H CYS 49 - QD1 LEU 87 far 0 100 0 - 8.6-11.0 Violated in 0 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 1.2-4.9 5.0=77, 364/1104=75, 1119/3.1=69, 1118/2.1=69...(27) H VAL 88 - QD1 LEU 387 poor 14 97 23 63 4.1-8.3 3093/2.1=21, 5.0/3116=21, 3015/3117=14, 3020/3123=11...(8) Violated in 1 structures by 0.02 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.62: H LEU 86 + HG LEU 87 OK 62 100 63 100 2.8-6.0 1092/3.0=72, 359/3100=66, 377/3.7=44, 1097/2.1=38...(15) HZ PHE 47 - HG LEU 87 poor 18 92 20 - 3.8-6.7 H LEU 86 - HG LEU 387 far 0 100 0 - 5.2-11.5 HZ PHE 47 - HG LEU 387 far 0 92 0 - 6.6-10.7 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.6-9.2 HD1 TRP 72 - HG LEU 387 far 0 87 0 - 9.7-13.7 Violated in 1 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 1.4-3.9 1104/2.1=77, 1110/3.0=65, 3091/2.1=48, 359/3099=45...(17) H LEU 87 - HG LEU 387 far 0 100 0 - 4.8-10.0 H ARG 46 - HG LEU 87 far 0 60 0 - 9.9-12.9 Violated in 1 structures by 0.01 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 1.6-5.0 1118=93, 1119/3.0=81, 364/3100=80, 3098/2.1=74...(17) H VAL 88 - HG LEU 387 far 12 97 13 - 3.4-10.2 Violated in 1 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 2 out of 6 assignments used, quality = 0.95: HZ PHE 47 + HB3 LEU 87 OK 91 92 100 99 1.8-4.9 321/4.2=55, 290/1.8=50, 3153/5.8=46, 2.2/314=45...(12) H LEU 86 + HB3 LEU 87 OK 40 100 40 100 5.2-5.7 1092/1.8=98, 359/4.0=79, 3099/3.0=78, 377/3.0=64...(11) HZ PHE 47 - HB3 LEU 387 far 0 92 0 - 6.3-11.7 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 6.3-9.6 H LEU 86 - HB3 LEU 387 far 0 100 0 - 7.2-11.2 HD1 TRP 72 - HB3 LEU 387 far 0 87 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 1.7-4.4 4.2=100 H VAL 88 - HB3 LEU 387 far 10 100 10 - 4.1-10.8 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 5.39 A increased from 4.79 A): 2 out of 5 assignments used, quality = 0.99: H LEU 86 + HB2 LEU 87 OK 96 96 100 100 3.9-5.0 1092=96, 363/1110=92, 3099/3.0=84, 377/3.0=71...(16) HZ PHE 47 + HB2 LEU 87 OK 78 78 100 99 2.6-5.6 3103/1.8=61, 321/4.2=54, 3153/5.8=53, 8203/6.7=42...(12) HD1 TRP 72 - HB2 LEU 87 far 4 71 5 - 5.9-9.6 H LEU 86 - HB2 LEU 387 far 0 96 0 - 7.8-12.3 HZ PHE 47 - HB2 LEU 387 far 0 78 0 - 8.0-12.6 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 2.2-3.1 4.0=100 H LEU 87 - HB2 LEU 387 far 0 97 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 1.7-4.3 4.2=100 H VAL 88 - HB2 LEU 387 far 0 100 0 - 5.5-11.6 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 3.1-3.6 4.0=100 H LEU 87 - HB3 LEU 387 far 0 97 0 - 6.4-9.9 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 4 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 53 100 68 79 1.4-3.3 3115/8280=29, 3116=25, 2.1/3127=12, 3117/3114=9...(17) QD1 LEU 84 + QD2 LEU 87 OK 32 100 40 81 1.6-5.7 8312/8280=27, 2.3/3114=24, 3067/8222=16, 3067/3134=12...(14) QD1 LEU 84 + QD2 LEU 387 OK 25 100 40 63 1.6-6.0 2997/8280=21, 2.3/3114=18, 3067/1780=7, ~3117=7...(14) ?HB3 LEU 73 - QD2 LEU 87 far 10 95 10 - 2.6-5.6 QD1 LEU 65 - QD2 LEU 87 far 5 96 5 - 3.0-6.6 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 4.5-6.1 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.5-8.6 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 6.5-9.6 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 8.8-10.8 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.71 A increased from 3.13 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 96 99 98 100 1.2-4.3 3115/2.1=87, 2.1/3134=48, 3125/2.1=33, 3130/3.1=30...(33) QD1 LEU 73 + QD2 LEU 387 OK 82 99 83 100 2.5-4.8 8280=100, 8278/2.1=76, ~8186=41, ~8271=37...(23) ?HB3 LEU 73 - QD2 LEU 87 poor 19 39 50 - 2.6-5.6 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 4.4-8.0 HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 5.3-9.2 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 5.4-7.6 HB3 ARG 44 - QD2 LEU 387 far 0 81 0 - 6.7-10.5 Violated in 1 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 14 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 38 100 50 76 2.4-5.0 2.1/3116=23, 3127=20, 3125/8280=16, ~3116=11...(14) HG LEU 84 - QD2 LEU 387 poor 18 92 30 65 2.1-7.9 2.5/3114=23, 2993/8280=15, ~3117=10, 2992/2.1=9...(12) HG LEU 86 - QD2 LEU 87 far 10 100 10 - 1.6-7.0 HG LEU 84 - QD2 LEU 87 far 7 92 8 - 2.7-7.4 HG LEU 86 - QD2 LEU 387 far 2 100 3 - 2.9-9.3 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 5.7-10.2 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 5.8-8.8 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 6.2-9.9 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 6.3-10.2 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 7.2-10.2 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 7.3-10.7 HB3 GLU 41 - QD2 LEU 387 far 0 99 0 - 9.7-15.4 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 HB VAL 88 + QD2 LEU 87 OK 21 100 33 65 2.2-7.1 3160/5.0=27, 6.6/847=11, 7.4=11, 3159/7.6=10...(9) HB2 LEU 87 - QD2 LEU 387 far 10 100 10 - 3.6-5.9 HB VAL 88 - QD2 LEU 387 poor 8 100 33 25 2.1-8.7 3160/3093=9, 6.6/349=4, 7.4/3116=4, 7.5/1106=3...(6) 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 21 assignments used, quality = 0.69: QB LEU 84 + QD2 LEU 87 OK 50 100 53 95 1.8-4.9 3117/2.1=38, ~3123=20, 2.5/3124=19, ~3128=15...(25) QB LEU 84 + QD2 LEU 387 OK 37 100 48 78 1.4-5.7 3117/2.1=24, 2939/8280=13, 3001/3.1=12, 3117/3116=11...(22) HB2 LEU 86 - QD2 LEU 87 poor 20 98 20 - 2.9-7.3 HG2 ARG 70 - QD2 LEU 87 far 5 97 5 - 2.9-10.2 ?HB3 LEU 73 - QD2 LEU 87 far 4 28 15 - 2.6-5.6 HG2 ARG 70 - QD2 LEU 387 far 2 97 3 - 2.4-11.1 HB2 LEU 86 - QD2 LEU 387 far 0 98 0 - 3.8-10.2 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 4.1-11.7 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.2-7.6 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 4.9-11.7 QE MET 83 - QD2 LEU 387 far 0 87 0 - 5.2-7.3 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 5.8-8.8 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 6.5-10.9 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 6.6-12.1 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 7.1-9.8 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 7.2-10.2 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 7.6-11.3 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.2-11.7 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 9.2-12.0 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 9.6-12.4 Violated in 2 structures by 0.08 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.69: QD1 LEU 73 + QD1 LEU 87 OK 69 99 75 93 1.4-4.6 2.1/3133=28, 3110/2.1=23, 1918=18, 3125/2.1=18...(25) ?HB3 LEU 73 - QD1 LEU 87 poor 19 39 50 - 1.4-5.7 QD1 LEU 73 - QD1 LEU 387 far 12 99 13 - 3.0-4.8 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 4.2-8.9 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 4.3-8.6 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.1-8.1 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 7.9-11.0 Violated in 9 structures by 0.42 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 87 + QD1 LEU 387 OK 76 100 93 82 1.4-3.3 3109=25, 3134/8186=18, 3127/2.1=16, 3114/3117=9...(21) ?HB3 LEU 73 + QD1 LEU 87 OK 34 100 50 69 1.4-5.7 1895/3115=29, 1894/3133=16, 1933=13, 3127/2.1=12...(12) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 4.4-8.8 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 2 out of 21 assignments used, quality = 0.76: QB LEU 84 + QD1 LEU 87 OK 61 100 63 98 2.2-4.4 2.5/3123=40, 3114/2.1=37, 322=29, 8.1/3049=20...(29) QB LEU 84 + QD1 LEU 387 OK 37 100 45 83 1.6-6.5 3114/2.1=28, 322=17, 2938/8186=14, 3001/3.1=12...(21) ?HB3 LEU 73 - QD1 LEU 87 poor 16 28 58 - 1.4-5.7 HB2 LEU 86 - QD1 LEU 87 far 15 98 15 - 3.2-6.7 HG2 ARG 70 - QD1 LEU 387 far 14 97 15 - 1.8-12.6 HB2 LEU 86 - QD1 LEU 387 far 7 98 8 - 2.7-10.8 HG2 ARG 70 - QD1 LEU 87 far 2 97 3 - 3.4-8.8 QD LYS 80 - QD1 LEU 387 far 2 93 3 - 3.3-12.7 QE MET 83 - QD1 LEU 87 far 0 87 0 - 3.9-6.1 QE MET 83 - QD1 LEU 387 far 0 87 0 - 5.0-8.4 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 5.1-9.6 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 5.4-9.8 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 5.9-8.4 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 6.7-11.1 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 7.6-11.4 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 7.7-13.1 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 7.7-10.9 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 8.7-11.8 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 8.9-12.1 HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 9.8-12.4 Violated in 2 structures by 0.01 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 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 84 - QD1 LEU 387 poor 17 92 33 56 1.6-8.7 2992=14, ~3114=11, 2.5/322=10, 3111/2.1=7...(12) HG LEU 87 - QD1 LEU 387 far 10 100 10 - 1.8-5.4 HG LEU 84 - QD1 LEU 87 far 9 92 10 - 2.1-5.2 HG LEU 86 - QD1 LEU 87 far 7 100 8 - 3.5-5.7 HG LEU 86 - QD1 LEU 387 far 0 100 0 - 3.8-9.7 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 5.0-9.4 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 5.0-10.7 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 5.9-8.4 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 6.6-9.7 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 7.1-12.4 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 7.7-10.9 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-3.2 3.1=100 HB VAL 88 - QD1 LEU 87 poor 19 97 20 - 2.5-7.0 HB VAL 88 - QD1 LEU 387 far 5 97 5 - 3.7-8.2 HB2 LEU 87 - QD1 LEU 387 far 2 99 3 - 4.0-7.0 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 2 out of 9 assignments used, quality = 0.94: HA LEU 84 + QD1 LEU 87 OK 92 100 93 99 1.0-2.7 318=48, 2.5/3117=40, 3128/2.1=30, 3017/1104=28...(22) HA LEU 84 + QD1 LEU 387 OK 24 100 33 72 3.4-6.1 2.5/3117=25, ~3114=14, 2941/8186=14, 3124/2.1=13...(14) HA LEU 62 - QD1 LEU 387 far 0 81 0 - 6.5-9.3 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.7-9.8 HA2 GLY 94 - QD1 LEU 387 far 0 100 0 - 7.7-15.1 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 8.0-11.1 HA3 GLY 94 - QD1 LEU 387 far 0 63 0 - 8.7-16.1 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 8.8-13.4 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.6-13.1 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 11 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.6-4.6 3123/2.1=76, 3128/2.1=57, 2.5/3114=54, 3131/3.1=52...(22) HA LEU 84 + QD2 LEU 387 OK 48 100 50 97 2.0-5.2 2.5/3114=40, 2940/8280=39, 3123/3116=24, ~3117=24...(20) HA LEU 62 - QD2 LEU 87 far 0 81 0 - 5.3-8.7 HA LEU 62 - QD2 LEU 387 far 0 81 0 - 5.5-9.8 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 8.0-10.6 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 8.1-12.2 HA2 GLY 94 - QD2 LEU 387 far 0 100 0 - 8.5-13.5 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 9.2-13.1 HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 9.2-13.3 HA3 GLY 94 - QD2 LEU 387 far 0 63 0 - 9.6-14.4 HA LEU 93 - QD2 LEU 87 far 0 99 0 - 10.0-12.6 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 7 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 2.1-4.7 3115/2.1=99, 2.1/3132=57, 3110/2.1=48, 3130/3.0=48...(25) QD1 LEU 73 + HG LEU 387 OK 42 99 43 100 4.1-6.8 8278=99, 8280/2.1=92, ~8229=67, ~8186=59...(18) ?HB3 LEU 73 - HG LEU 87 poor 9 39 83 29 3.3-5.8 1777/3132=12, 3130/3.0=5, 1103/3100=5, 2940/3128=4...(6) HB3 ARG 44 - HG LEU 87 far 0 81 0 - 5.4-10.2 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 5.6-10.5 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 + HG LEU 87 OK 38 100 43 90 2.7-4.8 8312/8278=44, 4.0/3128=19, ~3117=18, ~3114=17...(17) QD1 LEU 84 + HG LEU 387 OK 22 100 30 75 2.7-8.6 2997/8278=33, ~3114=13, ~3117=11, 3109/2.1=9...(16) ?HB3 LEU 73 - HG LEU 87 poor 19 95 20 - 3.3-5.8 QD1 LEU 87 - HG LEU 387 far 12 100 13 - 1.8-5.4 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 4.8-8.2 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 6.6-8.2 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.4-10.1 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 8.5-13.1 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 87 100 95 92 2.4-5.0 3116/2.1=31, 3110/8278=28, 8224=26, ~3116=18...(20) ?HB3 LEU 73 + HG LEU 87 OK 41 100 60 69 3.3-5.8 1894/3132=25, 1895/3125=22, 1933/2.1=21, 354/3.0=16...(7) HG LEU 65 - HG LEU 87 far 0 63 0 - 6.4-10.3 HG LEU 65 - HG LEU 387 far 0 63 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 1.0-3.8 3123/2.1=74, 3131/3.0=59, 383/3099=48, 3124/2.1=48...(20) HA LEU 84 + HG LEU 387 OK 30 100 33 91 2.7-8.5 2940/8278=39, ~3114=26, 3124/2.1=23, ~3117=23...(14) HA LYS 80 - HG LEU 87 far 2 73 3 - 5.1-9.8 HA LYS 80 - HG LEU 387 far 0 73 0 - 6.4-13.7 HA LEU 62 - HG LEU 387 far 0 92 0 - 7.4-13.3 HA LEU 62 - HG LEU 87 far 0 92 0 - 7.8-11.0 HA LEU 45 - HG LEU 87 far 0 100 0 - 9.4-12.5 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 43 - 2.5-5.5 HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 5.1-9.5 HG2 ARG 70 + HB2 LEU 387 far 0 73 0 - 5.7-16.2 QD LYS 80 + HB2 LEU 387 far 0 81 0 - 6.5-16.5 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 7.5-10.3 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 8.4-12.3 HB2 ARG 78 + HB2 LEU 87 far 0 87 0 - 8.7-12.3 Violated in 13 structures by 0.39 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + HB2 LEU 87 OK 95 100 95 100 2.8-5.5 3115/3.1=96, 1927/1110=60, 1100/1092=56, 3125/3.0=52...(22) QD2 LEU 62 - HB2 LEU 387 far 7 99 8 - 4.0-11.6 ?HB3 LEU 73 - HB2 LEU 87 lone 7 39 93 18 2.5-5.5 1103/1110=6, 2940/3131=6, 3125/3.0=6 HB3 ARG 44 - HB2 LEU 87 lone 0 92 40 1 4.1-7.8 QD1 LEU 73 - HB2 LEU 387 far 0 100 0 - 5.8-7.3 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 6.3-9.4 HB3 ARG 44 - HB2 LEU 387 far 0 92 0 - 10.0-15.0 Violated in 2 structures by 0.07 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.97: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 1.8-4.0 3123/3.1=55, 383/1092=54, 3017/4.0=51, 3128/3.0=46...(15) HA ARG 66 - HB2 LEU 87 poor 13 65 20 - 3.5-6.1 HA ARG 66 - HB2 LEU 387 poor 10 65 33 47 3.1-12.6 8226/3.1=24, 2431/3.1=21, ~2413=4, ~2427=4 HA LEU 84 - HB2 LEU 387 far 0 97 0 - 5.6-9.1 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 5.8-14.1 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 6.5-9.5 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.5-10.3 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 7.9-11.3 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 8.2-15.2 HA GLU 113 - HB2 LEU 387 far 0 71 0 - 9.6-18.5 Violated in 6 structures by 0.06 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 1.3-3.3 ~3115=70, 3133/2.1=60, 3134/2.1=60, 1102/3100=55...(26) QD2 LEU 73 + HG LEU 387 OK 30 100 30 100 3.9-7.1 2.1/8278=94, 8186/2.1=83, ~8270=69, ~8229=67...(17) 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 1.1-3.0 2.1/3115=88, 3134/2.1=49, 1102/1104=41, 3132/2.1=40...(35) QD2 LEU 73 + QD1 LEU 387 OK 47 100 48 100 3.4-5.0 8186=92, 8187/3049=57, ~8229=48, ~8278=45...(23) 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 1.4-3.6 ~3115=41, 3133/2.1=39, 1780=32, 2.1/3110=32...(30) QD2 LEU 73 + QD2 LEU 387 OK 56 100 58 98 2.3-4.9 2.1/8280=63, 8186/2.1=54, ~8270=40, ~8278=36...(20) Violated in 2 structures by 0.01 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 13 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 388 far 0 83 0 - 4.6-11.8 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 4.7-7.4 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 5.4-8.1 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 6.2-9.7 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.1-13.4 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 7.6-15.1 QD2 LEU 118 - HB VAL 88 far 0 100 0 - 9.2-13.3 QG2 ILE 100 - HB2 PRO 426 far 0 89 0 - 9.2-21.0 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 9.6-16.7 QG2 VAL 77 - HB VAL 88 far 0 73 0 - 9.9-13.0 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 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 4.0-6.3 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.2-9.6 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 8.2-10.6 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 8.3-12.2 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 13 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 388 far 6 83 8 - 2.9-9.4 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 3.4-5.6 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 4.0-6.3 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 6.3-12.4 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 6.6-9.7 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 7.1-9.8 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 7.9-12.3 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 8.2-10.6 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 8.3-12.2 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 13 assignments used, quality = 0.00: HB2 LEU 62 - HA VAL 388 poor 13 87 25 60 4.1-14.5 ~8300=32, 3.1/3141=14, ~8197=9, ~2270=9...(7) QB LEU 84 - HA VAL 88 far 0 81 0 - 5.1-7.3 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 5.5-9.3 HG LEU 89 - HA VAL 88 far 0 100 0 - 6.3-7.8 HB2 LEU 86 - HA VAL 388 far 0 57 0 - 6.7-15.4 QB LEU 84 - HA VAL 388 far 0 81 0 - 7.0-11.0 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.2-9.0 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 7.3-11.8 HG LEU 89 - HA VAL 388 far 0 100 0 - 8.9-14.4 HG2 ARG 70 - HA VAL 388 far 0 97 0 - 8.9-18.2 QD LYS 80 - HA VAL 88 far 0 99 0 - 9.5-14.4 QD LYS 80 - HA VAL 388 far 0 99 0 - 9.9-18.4 Violated in 14 structures by 0.29 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 5.50 A increased from 4.67 A): 4 out of 7 assignments used, quality = 0.96: QB ARG 66 + HA VAL 88 OK 85 85 100 100 4.4-5.7 2426/3.2=72, 2425/676=71, ~3144=68, ~8234=66...(24) HB3 PRO 112 + HA VAL 88 OK 47 63 75 100 4.0-6.3 ~3149=64, ~3777=63, ~3794=59, ~3789=58...(15) QB ALA 61 + HA VAL 88 OK 36 95 45 84 4.9-7.4 1597/3140=58, 1595/3141=32, 8199/3.2=31, 1166/3158=19 QB ARG 66 + HA VAL 388 OK 23 85 50 54 2.4-12.2 ~2411=11, 2448/3.0=9, ~8230=9, ~2412=9...(9) HB3 PRO 112 - HA VAL 388 far 0 63 0 - 6.5-12.3 QB ALA 61 - HA VAL 388 far 0 95 0 - 6.8-10.0 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.0-14.1 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 1.8-4.5 2405/3154=64, 291/3153=47, 1171/3158=41, ~2364=38...(12) QD2 LEU 65 - HA VAL 388 far 0 97 0 - 5.9-8.5 HG2 ARG 44 - HA VAL 88 far 0 89 0 - 7.1-12.6 HG2 ARG 44 - HA VAL 388 far 0 89 0 - 9.6-18.2 Violated in 1 structures by 0.01 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.50 A increased from 5.12 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 62 + HA VAL 88 OK 94 97 98 100 2.9-5.8 2262/3.2=94, 3148/676=69, 2374/3140=65, 1133/3.6=44...(17) QD2 LEU 62 + HA VAL 388 OK 45 97 48 99 2.2-9.1 3.1/3138=85, ~8300=70, 1124/3.0=19, 2310/95=18...(12) QD1 LEU 73 - HA VAL 88 far 0 90 0 - 6.6-8.6 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 7.0-10.9 QD1 LEU 73 - HA VAL 388 far 0 90 0 - 7.6-10.1 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 31 100 48 66 2.6-4.5 4.2/1121=27, 1110/1107=22, 5.8/676=13, 6.4/1138=10...(8) HB2 LEU 87 - QG2 VAL 388 far 2 100 3 - 3.2-10.3 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 5.6-7.8 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 - 4.0-10.0 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 4.3-6.7 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 5.4-8.1 HG2 GLU 41 - QG1 VAL 377 far 0 93 0 - 7.6-15.7 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 8.0-12.6 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.1-10.5 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 8.1-10.7 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 8.3-13.0 HB2 LEU 87 - QG1 VAL 377 far 0 100 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 1 out of 14 assignments used, quality = 0.66: QG ARG 66 + QG2 VAL 88 OK 66 99 68 100 3.3-4.4 2.1/3145=76, 3.4/8234=56, 2.5/3150=44, ~3147=38...(16) QG ARG 66 - QG2 VAL 388 poor 20 99 20 - 2.2-9.6 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 5.9-9.3 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 6.4-10.6 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 6.4-8.7 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.5-9.8 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 6.9-10.1 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.9-8.7 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 7.5-14.5 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 8.0-13.1 HG2 LYS 80 - QG2 VAL 388 far 0 76 0 - 8.4-14.8 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 9.4-11.8 Violated in 17 structures by 0.77 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 1 out of 11 assignments used, quality = 0.78: QB ARG 66 + QG2 VAL 88 OK 78 95 83 100 1.6-3.2 2.5/8234=60, 3147/2.1=56, 2.1/3144=55, 2425=51...(19) HG3 PRO 112 - QG2 VAL 88 poor 17 68 25 - 2.9-5.3 QB ARG 66 - QG2 VAL 388 far 17 95 18 - 1.2-8.1 HG2 GLN 91 - QG2 VAL 388 far 7 97 8 - 3.1-11.2 HG LEU 84 - QG2 VAL 88 far 2 60 3 - 3.5-5.9 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 3.9-6.9 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 5.6-8.8 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 6.1-9.4 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 6.4-8.8 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 8.0-13.5 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.8-13.2 Violated in 14 structures by 0.39 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 4.00 A increased from 3.20 A): 3 out of 20 assignments used, quality = 0.94: HB2 LEU 65 + QG1 VAL 88 OK 72 78 93 99 1.4-4.7 1.8/2364=73, 2365=68, 4.2/945=45, 6.1/2430=25...(14) QB GLU 76 + QG1 VAL 77 OK 71 77 93 100 3.4-3.9 2.5/2779=76, 4.0/2763=45, 5.6=36, 5.5/672=35...(17) QB GLU 76 + QG1 VAL 377 OK 21 77 53 52 1.7-8.0 1731/2.1=12, 3.1/2770=11, ~1741=7, ~1736=7...(11) QG PRO 75 - QG1 VAL 377 poor 14 86 53 32 1.6-11.6 1731/2.1=8, 4.8/2770=8, ~1735=7, 3.5/2694=5...(9) QG PRO 75 - QG1 VAL 77 far 4 86 5 - 4.5-6.7 QB ARG 70 - QG1 VAL 377 far 2 97 3 - 4.6-12.4 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.2-9.4 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 5.7-8.2 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.0-8.6 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 6.0-11.8 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.4-12.6 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 6.7-10.1 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 7.5-11.2 HB3 GLU 81 - QG1 VAL 377 far 0 59 0 - 7.8-16.9 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 8.7-11.3 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 9.0-10.4 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 9.0-15.1 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 9.7-12.3 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 9.7-14.3 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 14 assignments used, quality = 0.67: QB ARG 66 + QG1 VAL 88 OK 67 100 68 100 1.7-4.6 3145/2.1=62, 2426=40, 2.1/8198=39, 941/945=36...(25) HB2 LYS 80 - QG1 VAL 377 far 7 88 8 - 3.4-14.4 HG2 GLN 91 - QG1 VAL 388 poor 7 87 30 25 2.7-11.1 3213/8282=14, 5.2/1159=5, 5.4/2769=5, 1.8/8197=4 QB ARG 66 - QG1 VAL 388 far 5 100 5 - 2.8-8.5 HG2 GLN 91 - QG1 VAL 88 far 4 87 5 - 3.4-6.5 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 6.6-9.1 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.4-11.7 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.8-9.3 QB ARG 66 - QG1 VAL 377 far 0 99 0 - 8.3-14.5 HG LEU 96 - QG1 VAL 388 far 0 87 0 - 8.3-12.4 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 8.4-11.0 QB ARG 66 - QG1 VAL 77 far 0 99 0 - 9.1-11.8 HB2 LYS 80 - QG1 VAL 388 far 0 89 0 - 9.5-14.5 HB3 PRO 109 - QG1 VAL 388 far 0 57 0 - 9.9-12.8 Violated in 18 structures by 0.70 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.48 A increased from 3.77 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 100 100 100 100 3.3-4.4 2262/2.1=96, 3747/3778=51, 3749/3149=51, 948/944=38...(17) QD2 LEU 62 - QG2 VAL 388 far 17 100 18 - 3.6-6.6 QD1 LEU 73 - QG2 VAL 88 poor 17 99 23 76 4.3-6.5 1927/1107=31, 3115/6.6=25, 3130/6.7=21, 1124/1121=13...(7) QD1 LEU 73 - QG2 VAL 388 far 7 99 8 - 4.6-8.5 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 6.6-10.2 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 7.4-14.4 Violated in 7 structures by 0.07 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.39: HG2 PRO 112 + QG2 VAL 88 OK 39 100 40 98 3.5-5.0 1.8/3778=52, 3789/2.1=50, ~3777=41, 3788=35...(12) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 5.7-9.7 Violated in 20 structures by 0.70 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.50: HD2 ARG 66 + QG2 VAL 88 OK 50 96 53 100 3.3-5.6 2.5/3144=76, 3.2/3145=71, 5.3/8234=38, 2441/944=35...(13) HD2 ARG 66 - QG2 VAL 388 poor 8 96 25 33 1.7-10.8 2.5/2411=10, 285/294=8, 3.2/2425=6, ~2412=5...(7) HA CYS 69 - QG2 VAL 88 far 0 92 0 - 4.7-6.2 HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 4.9-6.7 HA CYS 69 - QG2 VAL 388 far 0 92 0 - 6.3-11.4 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 6.7-10.4 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 7.6-11.2 HE2 LYS 80 - QG2 VAL 388 far 0 83 0 - 8.4-14.7 HB2 CYS 49 - QG2 VAL 88 far 0 83 0 - 9.9-13.0 Violated in 19 structures by 1.61 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 = 0.95: HA GLU 85 + QG2 VAL 88 OK 95 100 98 98 2.4-4.6 3032/2.1=80, 3045/1121=58, 3.0/1089=43, ~3033=37...(7) HA ALA 63 - QG2 VAL 388 poor 14 63 23 - 3.4-11.5 HA ALA 63 - QG2 VAL 88 far 2 63 3 - 4.6-6.8 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.5-8.0 HA GLU 85 - QG2 VAL 388 far 0 100 0 - 6.6-8.2 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 8.2-12.6 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.3-11.4 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 9.3-11.2 Violated in 4 structures by 0.06 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 5 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 poor 9 89 35 28 2.4-7.2 7.1=24, 2.5/586=4 H ARG 70 - HB VAL 88 far 0 96 0 - 5.3-8.4 H ALA 115 - HB VAL 88 far 0 100 0 - 7.7-11.5 H ARG 70 - HB VAL 388 far 0 96 0 - 8.5-13.0 H ALA 115 - HB VAL 388 far 0 100 0 - 9.2-15.5 Violated in 15 structures by 0.66 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.9-3.8 88=89, 2.2/3154=67, 8203/3.2=59, 321/3.0=47...(14) HZ PHE 47 - HA VAL 388 far 0 96 0 - 5.9-11.6 H LEU 86 - HA VAL 88 far 0 100 0 - 6.3-7.4 H LEU 86 - HA VAL 388 far 0 100 0 - 8.6-12.4 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 1.4-2.9 95=96, 2.2/3153=78, 316/3.2=61, 2405/3140=41...(19) HH2 TRP 72 - HA VAL 88 far 6 63 10 - 4.4-8.0 H GLU 67 - HA VAL 88 far 0 87 0 - 5.5-7.2 QE PHE 47 - HA VAL 388 far 0 100 0 - 5.8-9.8 H GLU 67 - HA VAL 388 far 0 87 0 - 6.0-15.2 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.2-10.3 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 6.3-12.7 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 6.9-14.4 H TRP 72 - HA VAL 88 far 0 73 0 - 9.0-11.1 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 4 assignments used, quality = 0.98: H GLN 91 + HA VAL 88 OK 98 99 100 99 3.0-4.8 1150/3153=64, 413/3158=56, 1159/3.2=40, 403/6.5=37...(11) H GLN 91 - HA VAL 388 far 7 99 8 - 4.8-12.6 H ALA 115 - HA VAL 88 far 0 76 0 - 9.2-11.3 H ALA 115 - HA VAL 388 far 0 76 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 5.9-7.4 H LEU 89 - HA VAL 388 far 0 96 0 - 7.3-11.2 H LEU 68 - HA VAL 388 far 0 99 0 - 8.4-14.5 H ALA 116 - HA VAL 388 far 0 93 0 - 8.9-15.7 H ALA 116 - HA VAL 88 far 0 93 0 - 8.9-11.2 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 - 7.0-10.7 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 = 0.91: H PHE 92 + HA VAL 88 OK 91 92 100 99 2.7-4.8 413/3155=63, 1169/3.2=54, 1165/3.0=54, 425/3154=46...(12) H PHE 92 - HA VAL 388 far 0 92 0 - 6.8-11.4 Violated in 1 structures by 0.02 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 1.7-3.9 4.5=92, 3166/2.1=83, 365/3.9=58, 1138/2.1=43...(11) H LEU 68 - HB VAL 88 far 7 90 8 - 4.9-9.6 H LEU 89 - HB VAL 388 far 0 81 0 - 6.3-10.9 H ALA 116 - HB VAL 88 far 0 76 0 - 7.5-10.8 H LEU 68 - HB VAL 388 far 0 90 0 - 7.8-13.9 H ALA 116 - HB VAL 388 far 0 76 0 - 8.4-14.4 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.5-3.6 3.9=94, 3161/2.1=82, 3167/2.1=66, 401/4.5=41...(15) H VAL 88 - HB VAL 388 far 0 92 0 - 5.0-10.6 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 1.4-3.1 1121=92, 3.0/676=55, 3160/2.1=52, 3167/2.1=49...(19) H VAL 88 - QG2 VAL 388 far 2 92 3 - 3.9-8.7 Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG2 VAL 88 OK 97 97 100 100 1.7-3.5 944=97, 3.0/8234=80, 945/2.1=74, 3.3/3145=71...(17) H ARG 66 - QG2 VAL 388 far 5 97 5 - 3.5-8.5 Violated in 4 structures by 0.05 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 1.5-3.7 4.1=100 H LEU 68 - QG2 VAL 88 far 4 73 5 - 4.6-6.3 H LEU 89 - QG2 VAL 388 far 0 60 0 - 5.0-8.9 H LEU 68 - QG2 VAL 388 far 0 73 0 - 6.0-11.3 H SER 79 - QG2 VAL 88 far 0 100 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.99: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.5-4.0 316=87, 2.2/3165=66, 95/3.2=56, ~293=46...(24) H GLU 67 + QG2 VAL 88 OK 55 97 58 99 3.7-5.6 3.6/8234=66, 3.8/3145=60, 210/944=52, 4.5/3144=46...(9) HH2 TRP 72 - QG2 VAL 388 poor 19 83 23 - 3.5-12.0 QE PHE 47 - QG2 VAL 388 far 10 98 10 - 3.4-9.9 HH2 TRP 72 - QG2 VAL 88 far 6 83 8 - 4.3-6.6 H GLU 67 - QG2 VAL 388 far 5 97 5 - 4.2-10.0 HZ2 TRP 72 - QG2 VAL 388 far 2 95 3 - 4.5-13.3 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 4.8-8.4 Violated in 3 structures by 0.01 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.43: QD PHE 47 + QG2 VAL 88 OK 43 87 50 99 3.8-5.4 2.2/316=70, 2761/2.1=43, 3.8/294=37, 96/8235=36...(12) QD PHE 47 - QG2 VAL 388 far 0 87 0 - 5.1-10.7 Violated in 19 structures by 1.06 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 1.4-3.4 4.1=83, 3159/2.1=59, 365/4.0=46, 1138/2.1=36...(20) H SER 79 - QG1 VAL 77 far 5 95 5 - 3.8-7.0 H LEU 89 - QG1 VAL 388 far 2 81 3 - 4.4-8.1 H LEU 68 - QG1 VAL 88 far 0 90 0 - 5.0-7.7 H SER 79 - QG1 VAL 377 far 0 95 0 - 5.2-10.8 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.5-7.1 H ALA 116 - QG1 VAL 388 far 0 76 0 - 7.0-10.7 H LEU 68 - QG1 VAL 388 far 0 90 0 - 7.3-11.8 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 2.1-3.9 4.0=98, 3161/2.1=82, 3160/2.1=70, 401/4.1=42...(24) H VAL 88 - QG1 VAL 388 poor 17 76 23 - 3.6-8.3 H VAL 88 - QG1 VAL 77 far 0 75 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 9 assignments used, quality = 0.90: HB2 PHE 92 + HA LEU 89 OK 90 100 100 90 1.8-3.3 2.4/3192=46, 3185/856=37, 473/3.0=36, 4.0/2935=23...(8) HE2 LYS 80 - HA GLN 382 far 1 52 3 - 4.4-21.1 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 5.8-15.5 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.1-8.3 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 6.2-12.5 HB2 PHE 92 - HA LEU 389 far 0 100 0 - 6.6-14.2 HD2 ARG 66 - HA GLN 382 far 0 67 0 - 7.6-17.9 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 7.8-16.8 HA CYS 69 - HA LEU 89 far 0 97 0 - 9.4-12.6 Violated in 0 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 2.3-3.2 3.1=100 QD1 LEU 84 -?HB3 LEU 73 poor 17 51 93 36 1.8-4.0 3067/1781=33, 8.6/3051=2, 2573/2582=1 QD1 LEU 87 -?HB3 LEU 73 poor 17 51 75 44 1.4-5.7 3133/1781=29, 3095/191=12, 3049/3051=11 QD1 LEU 87 - HB3 LEU 89 far 10 100 10 - 3.4-8.2 QD1 LEU 84 -?HB3 LEU 373 far 5 51 10 - 3.9-10.5 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.2-6.5 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 6.6-11.5 QD2 LEU 89 - HB3 LEU 389 far 0 100 0 - 6.8-16.0 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 7.2-10.5 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.6-9.6 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 20 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 QB LEU 84 -?HB3 LEU 73 poor 9 45 20 - 2.9-6.1 HG2 ARG 70 -?HB3 LEU 373 far 6 51 13 - 3.8-17.0 HB2 LEU 86 - HB3 LEU 89 far 2 81 3 - 3.9-7.7 HB2 LEU 86 - HB3 LEU 389 far 0 81 0 - 4.8-20.0 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.9-8.0 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 6.1-11.5 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 6.4-19.8 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 6.7-10.0 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 6.8-13.0 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 7.0-15.2 QD LYS 80 - HB3 LEU 389 far 0 100 0 - 9.2-18.1 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 14 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 5 96 5 - 4.1-6.4 HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 6.6-20.4 HB2 LEU 89 - HB3 LEU 389 far 0 100 0 - 6.8-17.7 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.8-10.3 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 8.4-19.5 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HB2 LEU 89 far 4 76 5 - 4.4-10.9 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.2-7.8 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 5.4-12.4 HB3 LEU 86 - HB2 LEU 389 far 0 100 0 - 5.5-19.0 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 6.3-9.3 HB3 LEU 89 - HB2 LEU 389 far 0 100 0 - 6.8-17.7 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 9.3-12.6 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 0 76 0 - 5.6-12.3 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 6.1-9.0 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 6.2-15.0 HB3 LEU 89 - HG LEU 389 far 0 100 0 - 6.4-19.8 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 8.0-10.6 HB3 LEU 86 - HG LEU 389 far 0 100 0 - 8.1-21.3 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 89 - HG LEU 389 far 0 100 0 - 5.3-16.9 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 5.4-9.8 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 5.9-7.7 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 7.0-11.1 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 7.7-13.1 QD1 LEU 84 - HG LEU 389 far 0 100 0 - 9.5-14.6 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 11 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 5.0-21.5 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.5-8.2 HB2 LEU 89 - HG LEU 389 far 0 96 0 - 6.1-19.1 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.5-10.0 HB VAL 119 - HG LEU 389 far 0 99 0 - 7.6-20.4 QB GLN 107 - HG LEU 89 far 0 81 0 - 7.6-12.1 HG3 GLU 85 - HG LEU 389 far 0 85 0 - 8.6-21.4 HG2 PRO 58 - HG LEU 389 far 0 89 0 - 8.8-18.9 HG2 PRO 58 - HG LEU 89 far 0 89 0 - 9.7-14.9 QB GLN 107 - HG LEU 389 far 0 81 0 - 9.8-23.9 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.95 A increased from 4.66 A): 2 out of 8 assignments used, quality = 0.99: QD2 LEU 62 + HA LEU 89 OK 99 100 100 99 1.3-5.3 2262/5.8=50, 1133/3.0=43, 2308/3192=40, ~2297=40...(16) QD2 LEU 62 + HA LEU 389 OK 26 100 43 61 2.0-8.8 1133/2.9=14, 3141/5.3=13, 2311/3.6=11, 2267/5.3=10...(12) QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.1-8.5 QD1 LEU 73 - HA GLN 382 far 0 77 0 - 7.2-11.7 QD2 LEU 62 - HA GLN 382 far 0 81 0 - 9.0-14.7 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 9.4-13.0 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 11 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-2.8 3.1=100 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 4.6-11.0 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 4.7-7.3 HB3 LEU 86 - QD1 LEU 389 far 0 100 0 - 5.1-18.4 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 6.1-12.1 HB3 LEU 89 - QD1 LEU 389 far 0 100 0 - 7.0-17.3 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 7.3-9.8 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 9.3-12.7 HB3 LEU 65 - QD1 LEU 45 far 0 54 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 17 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, 3183/2.1=30, 1.8/1939=25, 4.0/688=22...(13) HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 3.7-7.8 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 4.4-7.1 HB2 LEU 86 - QD1 LEU 389 far 0 63 0 - 5.1-18.8 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 5.5-10.9 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 5.9-18.3 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 6.0-8.3 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 6.6-12.7 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 7.1-13.2 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.4-10.7 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.5-10.3 HG3 PRO 109 - QD1 LEU 389 far 0 96 0 - 8.7-20.5 QD LYS 80 - QD1 LEU 389 far 0 100 0 - 9.0-16.5 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 9.0-13.2 HG2 ARG 70 - QD1 LEU 345 far 0 58 0 - 9.2-23.5 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 2.0-3.1 3.1=100 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 4.1-6.0 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 4.4-18.3 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 5.4-9.5 HG3 GLU 67 - QD1 LEU 345 far 0 38 0 - 5.5-24.6 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 5.6-8.0 HB2 LEU 89 - QD1 LEU 389 far 0 96 0 - 5.7-16.6 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 6.3-9.1 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 6.7-9.9 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 7.7-18.2 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 7.9-13.3 HB VAL 119 - QD1 LEU 389 far 0 99 0 - 8.0-18.1 HG2 PRO 58 - QD1 LEU 389 far 0 89 0 - 8.7-15.8 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 8.8-13.7 HG3 GLU 76 - QD1 LEU 45 far 0 59 0 - 9.2-17.7 QB GLN 107 - QD1 LEU 389 far 0 81 0 - 9.2-20.5 HB2 PRO 38 - QD1 LEU 345 far 0 56 0 - 9.4-28.3 HB2 GLN 64 - QD1 LEU 45 far 0 60 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 far 10 81 13 - 2.8-6.7 QD1 LEU 89 - HG LEU 389 far 0 100 0 - 5.9-18.3 QD2 LEU 93 - HG LEU 389 far 0 81 0 - 6.1-18.1 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 21 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.0-3.2 3.1=100 HG3 GLU 67 - QD2 LEU 345 far 2 70 3 - 4.0-24.0 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 4.5-16.6 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.5-6.8 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 5.7-8.9 HB2 LEU 89 - QD2 LEU 389 far 0 96 0 - 5.8-15.2 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 5.9-7.7 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 6.0-10.7 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 6.2-10.8 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 6.3-14.1 HB VAL 119 - QD2 LEU 389 far 0 99 0 - 7.0-15.6 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.0-10.7 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.4-11.3 HB2 GLN 64 - QD2 LEU 345 far 0 98 0 - 7.7-20.6 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 7.8-12.2 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 7.9-17.5 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 9.0-13.2 QB GLN 107 - QD2 LEU 389 far 0 81 0 - 9.1-18.6 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 9.3-11.9 HB2 PRO 38 - QD2 LEU 345 far 0 94 0 - 9.8-28.3 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 2 out of 18 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 78 81 100 97 2.2-3.2 3.1=79, 2.9/764=34, ~1939=31, 1941/2.1=30...(9) HG3 PRO 109 - QD2 LEU 89 far 2 96 3 - 2.9-6.0 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 3.9-9.1 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 5.0-11.8 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 5.3-16.9 HB2 LEU 86 - QD2 LEU 389 far 0 63 0 - 5.7-17.9 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.1-8.6 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 7.2-8.6 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.7-10.9 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.8-11.1 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 7.9-12.4 HG3 PRO 109 - QD2 LEU 389 far 0 96 0 - 8.3-18.4 HG2 ARG 70 - QD2 LEU 345 far 0 96 0 - 9.2-23.6 HG2 ARG 70 - QD2 LEU 45 far 0 96 0 - 9.5-14.8 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 9.9-15.7 QB LEU 84 - QD2 LEU 45 far 0 81 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 3.36 A increased from 2.99 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.3-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 89 far 6 76 8 - 3.4-9.3 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 4.5-10.9 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 6.1-8.5 HB3 LEU 86 - QD2 LEU 389 far 0 100 0 - 6.2-17.6 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 6.7-8.9 HB3 LEU 89 - QD2 LEU 389 far 0 100 0 - 6.8-16.0 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 8.5-11.5 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.78 A increased from 4.25 A): 2 out of 8 assignments used, quality = 0.99: HB2 PHE 92 + QD2 LEU 89 OK 99 100 100 99 2.0-4.2 3168/856=78, 2.4/3200=63, 473/4.7=41, 3234=38...(8) HB2 CYS 49 + QD2 LEU 45 OK 24 83 65 45 2.9-6.4 2002/6.3=27, 7.3/748=24 HD2 ARG 66 - QD2 LEU 89 far 2 97 3 - 5.4-12.4 HB2 PHE 92 - QD2 LEU 389 far 0 100 0 - 5.5-13.5 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 6.5-14.0 HD2 ARG 66 - QD2 LEU 345 far 0 94 0 - 6.5-23.6 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 6.6-9.6 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 2.2-5.2 1145=83, 3.6/363=80, 1146/3.0=73, 1144/3.0=68...(10) H ALA 117 - HG LEU 389 far 5 99 5 - 4.2-18.8 H GLY 94 - HG LEU 389 far 2 98 3 - 4.8-19.1 H GLU 90 - HG LEU 389 far 0 85 0 - 6.3-19.5 H GLY 94 - HG LEU 89 far 0 98 0 - 6.5-9.2 H ALA 117 - HG LEU 89 far 0 99 0 - 7.7-11.4 H ALA 61 - HG LEU 89 far 0 76 0 - 9.9-13.6 Violated in 1 structures by 0.01 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 6 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 3.5-4.6 5.2=94, 1131/3.0=92, 3196/2.1=90, 3.0/363=89...(12) H ALA 116 - HG LEU 389 far 5 100 5 - 2.8-18.0 H ALA 116 - HG LEU 89 far 2 100 3 - 5.5-9.4 H LEU 89 - HG LEU 389 far 0 100 0 - 7.0-17.2 H GLN 59 - HG LEU 389 far 0 85 0 - 8.3-18.6 H GLN 59 - HG LEU 89 far 0 85 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 10 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-2.7 3.9=100 H ALA 116 - HB3 LEU 389 far 0 99 0 - 5.4-17.5 H ALA 116 - HB3 LEU 89 far 0 99 0 - 6.8-10.0 H LEU 89 - HB3 LEU 389 far 0 99 0 - 7.4-15.8 H GLN 59 - HB3 LEU 389 far 0 97 0 - 9.8-18.2 H LEU 68 - HB3 LEU 89 far 0 95 0 - 10.0-12.7 H GLN 59 - HB3 LEU 89 far 0 97 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 6 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.2 3.9=100 H ALA 116 - HB2 LEU 389 far 5 100 5 - 4.1-16.6 H ALA 116 - HB2 LEU 89 far 0 100 0 - 6.3-10.0 H LEU 89 - HB2 LEU 389 far 0 100 0 - 7.3-15.1 H GLN 59 - HB2 LEU 389 far 0 85 0 - 9.7-16.7 H LEU 68 - HB2 LEU 89 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 2 out of 9 assignments used, quality = 0.85: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.8-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 37 75 50 99 3.6-4.7 385=95, 356/3.6=35, 360/381=21, 355/6.7=17...(9) H GLN 82 - HA GLN 382 far 0 76 0 - 7.0-21.4 H GLU 85 - HA GLN 382 far 0 75 0 - 7.3-19.1 H GLU 85 - HA LEU 89 far 0 96 0 - 7.6-9.2 H LEU 118 - HA LEU 389 far 0 65 0 - 8.3-18.3 HE21 GLN 71 - HA GLN 382 far 0 82 0 - 9.1-21.6 H LEU 118 - HA LEU 89 far 0 65 0 - 9.4-11.3 H GLU 85 - HA LEU 389 far 0 96 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 8 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.6-2.8 3.0=100 H ALA 116 - HA LEU 389 far 0 100 0 - 4.8-14.8 H ALA 116 - HA LEU 89 far 0 100 0 - 5.7-7.3 H GLN 59 - HA LEU 389 far 0 85 0 - 7.3-15.6 H LEU 89 - HA LEU 389 far 0 100 0 - 8.0-14.3 H GLN 59 - HA LEU 89 far 0 85 0 - 8.0-11.3 H LEU 89 - HA GLN 82 far 0 83 0 - 8.3-9.8 H LEU 68 - HA LEU 89 far 0 100 0 - 9.8-11.9 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 10 assignments used, quality = 0.97: QD PHE 92 + HA LEU 89 OK 97 98 100 99 2.7-5.1 2.4/3168=90, 3200/856=44, ~473=40, 2760/5.8=36...(9) QD PHE 92 - HA LEU 389 far 5 98 5 - 5.1-11.3 HE22 GLN 59 - HA LEU 389 far 2 100 3 - 4.5-18.3 HZ PHE 92 - HA LEU 389 far 0 89 0 - 6.3-13.7 HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.8-8.5 H LEU 96 - HA LEU 89 far 0 68 0 - 8.3-11.2 HE22 GLN 107 - HA LEU 89 far 0 98 0 - 8.3-15.6 H LEU 96 - HA LEU 389 far 0 68 0 - 8.5-16.5 H PHE 50 - HA LEU 89 far 0 93 0 - 9.3-12.4 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.6-12.9 Violated in 1 structures by 0.01 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.95: HA SER 111 + QD1 LEU 89 OK 95 96 100 99 1.6-3.3 3737=88, 3.0/3194=51, ~3199=32, 3.8/3753=29...(8) HA SER 111 - QD1 LEU 389 far 0 96 0 - 5.2-17.8 Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.55 A increased from 4.28 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 2.5-4.7 3199/2.1=74, 3.0/3193=74, 1264=57, 3.5/3713=41...(8) H SER 111 - QD1 LEU 389 far 0 100 0 - 6.7-19.2 H GLN 107 - QD1 LEU 89 far 0 99 0 - 8.1-10.9 Violated in 1 structures by 0.01 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.9-4.1 4.4=100 H LEU 93 - QD1 LEU 89 far 11 60 18 - 3.8-6.7 H LEU 93 - QD1 LEU 389 far 0 60 0 - 5.9-16.9 H LEU 62 - QD1 LEU 89 far 0 92 0 - 6.8-10.7 H LEU 62 - QD1 LEU 389 far 0 92 0 - 8.4-13.3 H GLN 64 - QD1 LEU 89 far 0 73 0 - 9.3-12.8 H GLN 64 - QD1 LEU 389 far 0 73 0 - 9.4-15.5 H GLN 64 - QD1 LEU 345 far 0 38 0 - 9.7-22.8 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 9 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.5-4.3 4.7=84, 1131/3.1=76, 3198/2.1=58, 3187/2.1=58...(13) H ALA 116 - QD1 LEU 389 far 5 100 5 - 4.1-15.8 H ALA 116 - QD1 LEU 89 far 5 100 5 - 4.4-8.5 H LEU 89 - QD1 LEU 389 far 0 100 0 - 6.7-15.1 H LEU 68 - QD1 LEU 345 far 0 60 0 - 7.8-21.9 H GLN 59 - QD1 LEU 89 far 0 85 0 - 7.8-12.8 H GLN 59 - QD1 LEU 389 far 0 85 0 - 8.3-15.7 H LEU 68 - QD1 LEU 45 far 0 60 0 - 9.1-12.4 H LEU 68 - QD1 LEU 89 far 0 100 0 - 9.9-12.6 Violated in 0 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 9 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 1.8-4.2 4.4=98, 685/3.1=78, 1949/2.1=75, 688/2.1=75...(15) H LEU 93 + QD2 LEU 89 OK 53 83 98 65 2.7-4.8 4.6/3200=35, 444/3185=32, 1863/8.6=9, 4.7/3233=7...(6) H LEU 93 - QD2 LEU 389 far 4 83 5 - 4.3-14.9 H LEU 62 - QD2 LEU 89 far 2 99 3 - 4.7-8.8 H LEU 62 - QD2 LEU 389 far 0 99 0 - 6.4-11.8 H GLN 64 - QD2 LEU 389 far 0 92 0 - 7.6-14.3 H GLN 64 - QD2 LEU 89 far 0 92 0 - 7.8-11.3 H GLN 64 - QD2 LEU 345 far 0 88 0 - 8.2-21.7 H LEU 93 - QD2 LEU 45 far 0 79 0 - 9.5-17.3 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): 2 out of 10 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.2-4.2 3.0/856=84, 4.7=70, 1131/3.1=70, 3196/2.1=67...(15) H ALA 116 + QD2 LEU 89 OK 36 100 38 96 3.4-6.0 979=78, 982/1680=44, 565/1287=39, 3805/3744=27...(6) H ALA 116 - QD2 LEU 389 far 5 100 5 - 3.1-13.6 H GLN 59 - QD2 LEU 389 far 0 85 0 - 5.9-13.8 H GLN 59 - QD2 LEU 89 far 0 85 0 - 6.2-10.4 H LEU 68 - QD2 LEU 345 far 0 98 0 - 6.2-21.2 H LEU 89 - QD2 LEU 389 far 0 100 0 - 7.2-13.8 H LEU 68 - QD2 LEU 45 far 0 98 0 - 8.3-11.4 H GLN 101 - QD2 LEU 389 far 0 96 0 - 9.7-18.2 H LEU 68 - QD2 LEU 89 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.97: H SER 111 + QD2 LEU 89 OK 97 100 98 99 2.3-4.9 3194/2.1=76, ~3737=49, ~3193=48, 5.9/3744=37...(10) H SER 111 - QD2 LEU 389 far 0 100 0 - 6.4-17.5 H GLN 107 - QD2 LEU 89 far 0 99 0 - 7.3-10.2 Violated in 1 structures by 0.04 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.95 A increased from 4.17 A): 1 out of 7 assignments used, quality = 0.96: QD PHE 92 + QD2 LEU 89 OK 96 97 100 98 1.3-4.9 2.4/3185=61, 1687/1680=51, 3192/856=47, 2760/6.5=32...(13) QD PHE 92 - QD2 LEU 389 poor 7 97 30 25 4.7-10.8 1149/7.6=24 HE22 GLN 59 - QD2 LEU 389 far 5 93 5 - 3.7-16.0 HE22 GLN 107 - QD2 LEU 89 far 2 63 3 - 5.2-11.6 H LEU 96 - QD2 LEU 389 far 0 99 0 - 6.6-14.5 H LEU 96 - QD2 LEU 89 far 0 99 0 - 6.9-9.8 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLU 113 - QG GLU 390 far 7 99 8 - 3.3-19.2 QB GLU 90 - QG GLU 390 far 0 100 0 - 5.6-17.1 QG GLN 82 - QG GLU 390 far 0 68 0 - 7.4-18.1 QG GLN 82 - QG GLU 90 far 0 68 0 - 7.6-12.2 HG2 GLU 113 - QG GLU 90 far 0 99 0 - 9.2-12.8 HG3 GLN 64 - QG GLU 390 far 0 97 0 - 9.4-20.3 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 4 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.1-2.8 3.4=100 HA GLU 90 - QG GLU 390 far 0 99 0 - 5.6-20.1 HA LEU 96 - QG GLU 390 far 0 76 0 - 9.1-19.7 HA LEU 68 - QG GLU 390 far 0 73 0 - 9.7-20.2 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 = 0.90: HA LEU 87 + QB GLU 90 OK 90 100 100 90 2.1-4.5 407/1143=74, 120/201=55, 838/5.2=13 HA LEU 87 - QB GLU 390 far 0 100 0 - 6.1-15.1 HA GLU 41 - QB GLU 90 far 0 68 0 - 7.7-13.3 HA ALA 95 - QB GLU 390 far 0 100 0 - 9.4-17.2 HA ALA 95 - QB GLU 90 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 3 out of 8 assignments used, quality = 0.78: HH2 TRP 72 + QB GLU 90 OK 51 99 53 99 2.8-6.4 201=98, 120/3204=41 QE PHE 47 + QB GLU 90 OK 42 81 55 94 1.8-4.9 402/1143=64, 98/4.0=31, 425/1164=26, 314/5.2=22...(8) HZ2 TRP 72 + QB GLU 90 OK 21 71 33 93 4.0-8.3 2.5/201=88, 121/3204=35 QE PHE 47 - QB GLU 390 lone 1 81 30 3 4.8-13.3 425/1164=2 H GLU 67 - QB GLU 390 far 0 100 0 - 6.5-17.8 HH2 TRP 72 - QB GLU 390 far 0 99 0 - 6.9-16.4 HZ2 TRP 72 - QB GLU 390 far 0 71 0 - 8.6-17.8 H GLU 67 - QB GLU 90 far 0 100 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.6 3.3=100 H GLU 90 - QB GLU 390 far 14 96 15 - 4.5-17.6 H GLY 94 - QB GLU 90 far 0 90 0 - 5.9-7.2 H ALA 61 - QB GLU 390 far 0 57 0 - 7.0-17.0 H GLY 94 - QB GLU 390 far 0 90 0 - 7.4-19.1 H ALA 117 - QB GLU 390 far 0 100 0 - 7.8-19.5 H ALA 61 - QB GLU 90 far 0 57 0 - 9.7-12.5 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 3 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 1.4-3.2 4.0=100 H GLN 91 - QB GLU 390 far 12 100 13 - 5.1-16.7 H VAL 119 - QB GLU 390 far 0 93 0 - 9.2-20.6 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 - 5.3-6.9 H ALA 117 - HA GLU 390 far 0 100 0 - 6.0-20.5 H GLU 90 - HA GLU 390 far 0 87 0 - 6.4-20.5 H GLY 94 - HA GLU 390 far 0 97 0 - 6.7-21.3 H ALA 61 - HA GLU 390 far 0 73 0 - 8.4-18.5 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 91 - HG2 GLN 391 far 17 100 18 - 4.1-11.8 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 6.1-14.8 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 7.9-10.7 HB2 LEU 73 - HG2 GLN 91 far 0 76 0 - 7.9-13.7 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 HG2 GLN 91 - HG3 GLN 391 far 17 99 18 - 4.1-11.8 QB ARG 66 - HG3 GLN 391 poor 9 89 33 33 1.4-14.2 6.3/8294=17, 6.3/3215=7, ~3222=5, 382/2.5=4...(6) HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 5.6-15.0 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 6.1-9.9 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 6.6-11.6 HG LEU 84 - HG3 GLN 391 far 0 71 0 - 8.1-16.8 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 9.3-14.4 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 2.1-2.4 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 15 100 15 - 2.8-8.5 QB GLN 91 - HG3 GLN 391 far 2 100 3 - 3.3-12.5 HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 6.0-12.3 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 2.1-2.2 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 15 99 15 - 2.4-7.9 QB GLN 91 - HG2 GLN 391 far 2 100 3 - 3.9-12.3 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 7.4-11.3 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 1.4-3.1 2.1/8296=75, 3215/1.8=55, 1170/5.4=52, 3218/2.5=45...(16) QD1 LEU 65 + HG2 GLN 391 OK 47 100 48 100 2.8-7.8 8284=98, ~8294=71, 3215/1.8=27, 8289/7.7=25...(14) QD1 LEU 87 - HG2 GLN 91 far 8 85 10 - 4.0-8.7 QD1 LEU 87 - HG2 GLN 391 far 2 85 3 - 5.5-10.4 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.0-7.5 QD2 LEU 89 - HG2 GLN 391 far 0 81 0 - 7.0-11.7 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 7.4-11.8 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 7.5-14.2 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 9.0-12.2 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 1.4-3.8 8296=78, 2.1/3213=41, 3216/1.8=41, 3217/2.5=39...(16) QD2 LEU 65 + HG2 GLN 391 OK 37 100 38 99 2.6-8.8 8294/1.8=88, 2.1/8284=76, 3217/2.5=15, ~3215=15...(10) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 7.5-13.1 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 65 + HG3 GLN 91 OK 97 100 98 100 1.8-3.7 ~8296=55, 3213/1.8=51, 1170/5.4=48, 2.1/3216=48...(17) QD1 LEU 65 + HG3 GLN 391 OK 47 100 48 99 1.4-7.7 8284/1.8=91, 2.1/8294=68, 8289/7.7=23, 3218/2.5=20...(14) QD1 LEU 87 - HG3 GLN 91 far 9 95 10 - 4.9-7.8 QD1 LEU 87 - HG3 GLN 391 far 5 95 5 - 4.1-10.3 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 5.4-8.4 QD2 LEU 89 - HG3 GLN 391 far 0 92 0 - 5.9-12.3 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 6.9-13.8 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.3-11.3 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.97 A increased from 4.19 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 65 + HG3 GLN 91 OK 94 100 95 100 1.5-5.0 8296/1.8=76, 2.1/3215=55, 3217/2.5=50, 1171/5.4=47...(13) QD2 LEU 65 + HG3 GLN 391 OK 44 100 45 98 1.6-8.8 8294=72, ~8284=69, 2.1/3215=27, 3214/1.8=25...(12) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 7.5-12.6 HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 9.7-18.1 Violated in 1 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 2.6-4.9 8296/2.5=73, 1171/4.0=62, 2.1/3218=50, 3216/2.5=48...(16) QD2 LEU 65 + QB GLN 391 OK 40 100 40 99 2.3-9.1 8294/2.5=91, ~8284=60, 2.1/3218=23, 3214/2.5=23...(12) HG2 ARG 44 - QB GLN 91 far 2 99 3 - 5.1-11.9 HG2 ARG 44 - QB GLN 391 far 0 99 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.3-3.4 1170/4.0=70, 2.1/3217=52, 3230/5.6=50, 3215/2.5=48...(20) QD1 LEU 65 + QB GLN 391 OK 47 100 48 99 1.1-8.3 8284/2.5=84, ~8294=60, 8289/6.0=45, 3215/2.5=24...(13) QD1 LEU 87 - QB GLN 91 poor 14 85 48 34 3.2-7.2 8274/288=15, 4.0/838=14, 318/314=8 QD1 LEU 87 - QB GLN 391 far 13 85 15 - 3.4-8.8 QD2 LEU 89 - QB GLN 91 far 2 81 3 - 5.4-6.8 QD2 LEU 89 - QB GLN 391 far 2 81 3 - 5.4-12.1 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 5.9-12.4 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 6.6-11.8 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 6.9-9.8 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 5.14 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 3.3-5.3 1170/3.6=83, 3230/5.4=60, 3218/2.5=49, 1154/3.0=43...(22) QD1 LEU 65 + HA GLN 391 OK 46 100 48 97 1.0-10.7 8284/3.8=74, 8289/6.1=50, 3218/2.5=23, 3215/3.8=21...(18) QD1 LEU 87 - HA GLN 391 far 6 85 8 - 4.2-11.7 QD1 LEU 87 - HA GLN 91 far 2 85 3 - 5.4-9.6 QD2 LEU 89 - HA GLN 391 lone 2 81 25 10 4.0-15.0 3200/108=4, 3200/6.1=2, 3185/385=2 QD2 LEU 89 - HA GLN 91 far 0 81 0 - 5.8-7.4 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 6.5-15.0 QD1 LEU 84 - HA GLN 391 far 0 85 0 - 7.7-15.7 QD1 LEU 84 - HA GLN 91 far 0 85 0 - 9.7-12.6 Violated in 1 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 = 0.39: HA2 GLY 94 + HA GLN 91 OK 39 100 60 66 3.0-5.1 3.4/1860=38, 2.9/1861=35, 5.9/1863=15 HA LEU 62 - HA GLN 391 poor 13 65 43 46 1.6-15.9 428/3.6=21, 3.0/1863=8, 3.9/2289=5, 3.0/1873=4...(11) HA LEU 93 - HA GLN 391 far 0 100 0 - 6.1-19.4 HA2 GLY 94 - HA GLN 391 far 0 100 0 - 6.1-21.0 HA LEU 45 - HA GLN 91 far 0 98 0 - 6.2-15.1 HA LEU 62 - HA GLN 91 far 0 65 0 - 6.2-9.7 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.3-6.7 HA LEU 84 - HA GLN 391 far 0 98 0 - 7.0-15.9 HA LEU 84 - HA GLN 91 far 0 98 0 - 8.5-11.8 Violated in 8 structures by 0.17 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 4 out of 17 assignments used, quality = 0.77: HA LEU 62 + HG2 GLN 91 OK 37 100 45 82 2.9-6.9 2369/8296=43, 2368/3213=36, 428/5.4=24, 1852/7.8=23 HA LEU 62 + HG2 GLN 391 OK 37 100 45 82 1.0-12.9 2368/8284=59, 428/4.9=21, 2369/3214=13, 411/7.5=13...(9) HA2 GLY 94 + HG2 GLN 91 OK 25 73 40 85 4.6-8.1 ~447=38, ~446=37, ~433=26, 3220/3.9=25...(7) HA ARG 66 + HG2 GLN 391 OK 22 85 43 62 3.3-14.7 6.3/8284=48, 6.3/3214=13, ~3210=7, 2430/3147=5 HA2 GLY 94 - HG2 GLN 391 far 11 73 15 - 5.4-17.6 HA ARG 66 - HG2 GLN 91 far 4 85 5 - 5.1-9.3 HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 6.1-9.4 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 6.4-11.4 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.6-8.8 HA3 GLY 94 - HG2 GLN 391 far 0 99 0 - 6.6-18.3 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 7.2-16.8 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 7.5-11.1 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 7.8-16.1 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 7.9-11.9 HA LEU 84 - HG2 GLN 391 far 0 87 0 - 8.3-14.0 HA GLU 113 - HG2 GLN 91 far 0 89 0 - 9.1-12.9 HA LEU 93 - HG2 GLN 391 far 0 60 0 - 9.3-15.9 Violated in 1 structures by 0.02 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.0 3.5=100 HE22 GLN 91 - HG3 GLN 391 poor 9 96 25 38 3.8-12.5 1.7/3224=9, 3226/1.8=8, 1161=8, ~3227=6...(9) Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.1 3.5=100 HE21 GLN 91 - HG3 GLN 391 poor 16 100 40 39 4.7-13.4 1.7/1161=9, 3227/1.8=8, ~3226=8, ~1163=8...(9) HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 9.3-15.2 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 2.2-3.8 3.5=100 HE22 GLN 91 - HG2 GLN 391 poor 11 96 30 39 3.7-12.7 1163=10, 1161/1.8=8, 1.7/3227=7, ~3224=7...(9) 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 11 99 28 38 3.7-13.3 3224/1.8=10, 1.7/3226=9, ~1161=7, ~3223=6...(8) HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 94 97 98 100 2.1-4.9 8212/3.0=62, 2374/3229=56, 8281/3230=53, 2308/3.7=52...(18) QD2 LEU 62 + HA PHE 392 OK 46 97 48 99 1.7-8.3 8215/3.7=82, 8216/5.6=50, 8217/6.9=33, 1173/3.6=29...(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 = 0.97: QD2 LEU 65 + HA PHE 92 OK 97 99 98 100 1.7-5.0 2.1/3230=96, 1171/3.0=68, 2402/3.7=63, 281/3240=52...(25) QD2 LEU 65 - HA PHE 392 far 2 99 3 - 5.2-8.1 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 = 0.97: QD1 LEU 65 + HA PHE 92 OK 97 100 98 100 1.4-3.9 2394=83, 1170/3.0=49, 2.1/3229=39, 2395/3.7=39...(24) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 4.2-6.6 QD1 LEU 65 - HA PHE 392 far 0 100 0 - 4.3-8.3 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 5.7-12.2 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 7.1-10.1 QD1 LEU 87 - HA PHE 392 far 0 93 0 - 8.0-11.6 Violated in 2 structures by 0.06 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 6.0-7.9 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 7.6-9.0 QD1 ILE 100 + HA PHE 392 far 0 98 0 - 7.7-12.4 QQG VAL 104 + HA PHE 392 far 0 100 0 - 8.4-12.5 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 8.6-11.0 QD1 LEU 122 + HA PHE 92 far 0 100 0 - 9.5-13.4 QD2 LEU 86 + HA PHE 392 far 0 85 0 - 10.0-14.3 Violated in 20 structures by 1.96 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 1.9-4.1 1716=62, 2.9/449=59, 1712/3230=54, 1728/3.0=36...(21) QB ALA 95 - HA PHE 392 far 5 98 5 - 3.0-9.4 QG ARG 66 - HA PHE 392 far 0 96 0 - 5.5-15.3 QG ARG 48 - HA PHE 92 far 0 92 0 - 6.3-11.9 QG ARG 66 - HA PHE 92 far 0 96 0 - 6.5-10.7 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 8.9-11.1 QG ARG 48 - HA PHE 392 far 0 92 0 - 9.0-17.0 Violated in 1 structures by 0.00 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 1.3-3.3 2395/2.4=76, 3230/3.0=73, 8286/1.8=71, 8285=61...(20) QD2 LEU 89 + HB3 PHE 92 OK 27 76 50 72 2.2-5.6 3185/1.8=38, 3200/2.4=37, 3744/685=14, 3197/4.7=11 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 4.8-8.3 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 5.2-7.3 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 5.8-9.8 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.3-7.8 QD2 LEU 89 - HB3 PHE 392 far 0 76 0 - 6.5-12.1 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 6.7-9.9 QD1 LEU 87 - HB3 PHE 392 far 0 81 0 - 7.4-10.8 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 7.5-10.7 QD1 LEU 65 - HB3 PHE 347 far 0 64 0 - 8.0-11.1 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 8.1-14.5 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.5-12.1 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 7 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 1.5-4.6 8286=89, 2395/2.4=78, 3230/3.0=75, 8285/1.8=70...(22) QD2 LEU 89 + HB2 PHE 92 OK 74 90 85 96 2.0-4.2 856/3168=60, 3185=51, 3200/2.4=46, 4.7/473=32...(8) QD2 LEU 89 - HB2 PHE 392 far 0 90 0 - 5.5-13.5 QD1 LEU 65 - HB2 PHE 392 far 0 100 0 - 5.7-8.3 QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.2-9.6 QD1 LEU 87 - HB2 PHE 392 far 0 93 0 - 7.8-11.9 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 13 assignments used, quality = 0.80: QB ALA 95 + HB3 PHE 92 OK 66 73 90 100 3.7-6.0 3232/3.0=73, ~449=50, ~3241=46, 8168/3233=44...(20) QB ALA 43 + HB3 PHE 47 OK 42 47 98 92 2.7-5.2 1633/2508=46, 4.8/1809=45, 1627/6.1=36, 1653/662=31...(7) QG ARG 66 - HB3 PHE 347 poor 19 66 38 75 2.7-17.8 307/2.5=58, 2432/4.4=13, 2415=12, ~298=12 QB ALA 95 - HB3 PHE 392 far 7 73 10 - 3.8-8.6 QG ARG 66 - HB3 PHE 392 far 5 100 5 - 5.4-13.9 QG ARG 66 - HB3 PHE 92 far 2 100 3 - 5.6-9.6 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 5.9-8.8 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 7.0-9.7 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.4-11.0 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.5-11.5 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 9.2-12.2 QG ARG 74 - HB3 PHE 347 far 0 66 0 - 10.0-19.6 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 3 out of 14 assignments used, quality = 0.89: HB2 LEU 65 + HB3 PHE 92 OK 69 99 70 100 3.3-6.1 3.1/3233=61, ~8286=51, ~2395=51, ~2402=48...(14) QB ARG 46 + HB3 PHE 47 OK 54 54 100 100 3.8-4.8 677/675=79, 3.4/662=68, 2505/2508=66, 6.1=54...(9) HB2 LEU 93 + HB3 PHE 92 OK 24 97 25 99 4.5-7.3 ~3289=46, 4.0/3246=44, 3271/6.7=40, ~3284=33...(15) HB3 GLU 113 - HB3 PHE 392 far 4 78 5 - 4.1-16.0 HB2 LEU 65 - HB3 PHE 47 far 2 65 3 - 4.7-8.5 HB2 LEU 93 - HB3 PHE 392 far 0 97 0 - 5.7-16.6 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 7.4-12.5 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 7.4-10.4 HB2 LEU 65 - HB3 PHE 392 far 0 99 0 - 7.5-10.9 HB2 LEU 65 - HB3 PHE 347 far 0 65 0 - 8.2-16.6 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 8.2-10.6 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.4-10.9 HB2 ARG 74 - HB3 PHE 47 far 0 50 0 - 8.6-13.1 HG LEU 118 - HB3 PHE 392 far 0 99 0 - 8.8-15.9 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 8 assignments used, quality = 0.99: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.0-3.8 2308/2.4=62, 166/4.4=58, 3238/1.8=55, 8212=49...(20) QD2 LEU 62 + HB3 PHE 392 OK 46 97 48 100 1.8-7.0 8215/2.5=96, 8216/4.4=65, 3238/1.8=26, 8217/7.8=24...(20) HB3 ARG 44 + HB3 PHE 47 OK 28 48 68 87 4.1-6.5 3.0/1809=53, ~1810=48, 7.5/662=26, 5.8/3235=12...(6) QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 6.4-9.1 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 7.8-10.3 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 7.9-13.6 QD1 LEU 73 - HB3 PHE 347 far 0 65 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 1.1-5.0 8212/1.8=71, 2308/2.4=62, 166/4.4=57, 3228/3.0=43...(22) QD2 LEU 62 + HB2 PHE 392 OK 46 97 48 100 2.6-8.0 8215/2.5=95, 8216/4.4=64, 8217/437=29, 1173/444=27...(23) 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 2.3-3.3 3.7=100 HE22 GLN 59 - HA PHE 392 far 5 100 5 - 2.6-16.3 QD PHE 92 - HA PHE 392 far 5 100 5 - 3.3-9.0 HZ PHE 92 - HA PHE 392 far 4 71 5 - 3.2-11.6 H LEU 96 - HA PHE 92 far 0 87 0 - 4.5-6.3 H PHE 50 - HA PHE 92 far 0 78 0 - 5.5-9.6 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.9-6.4 H LEU 96 - HA PHE 392 far 0 87 0 - 6.1-13.4 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 7.4-11.5 HE22 GLN 107 - HA PHE 92 far 0 89 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 5.19 A increased from 4.37 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 50 + HA PHE 92 OK 97 99 98 100 3.0-5.6 284/3230=87, 281/3229=73, 278/3232=73, 2.2/84=64 QD PHE 50 - HA PHE 392 far 0 99 0 - 7.0-11.1 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 7.4-11.2 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 11 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 2.8-4.5 449=97, 2.9/3232=77, 426/3.0=52, 439/3.6=47...(16) HE21 GLN 59 - HA PHE 392 far 7 100 8 - 2.9-15.3 H ALA 95 - HA PHE 392 far 5 98 5 - 2.7-13.8 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 5.8-17.0 HE21 GLN 101 - HA PHE 92 far 0 100 0 - 6.7-8.7 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 7.6-11.6 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 7.6-10.8 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 7.9-16.5 H GLY 57 - HA PHE 392 far 0 99 0 - 8.3-16.8 H PHE 47 - HA PHE 92 far 0 65 0 - 9.4-13.3 H GLY 57 - HA PHE 92 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 3 out of 6 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.3-3.6 3.6=100 H LEU 62 + HA PHE 92 OK 29 90 35 93 3.9-6.0 887/3230=37, 186/3.7=33, 4.4/3228=30, 187/5.6=24...(13) H LEU 62 + HA PHE 392 OK 28 90 48 66 0.9-11.9 ~428=16, 4.4/3228=14, 186/3.7=14, 887/8288=12...(15) H GLN 64 - HA PHE 392 lone 3 99 25 13 4.2-14.7 7.4/3228=7, 2399/8288=2, 1863/5.4=2, 7.4/2290=2 H GLN 64 - HA PHE 92 far 0 99 0 - 5.6-8.5 H LEU 93 - HA PHE 392 far 0 100 0 - 6.8-14.3 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 2.5-2.8 3.0=100 H PHE 92 - HA PHE 392 far 0 99 0 - 5.6-12.8 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.7 2.4=100 HE22 GLN 59 - HB3 PHE 392 far 5 96 5 - 1.9-16.1 QD PHE 92 - HB3 PHE 392 far 2 99 3 - 5.0-8.6 H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.3-8.4 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 6.9-11.1 H LEU 96 - HB3 PHE 392 far 0 98 0 - 7.1-14.3 HE22 GLN 107 - HB3 PHE 92 far 0 68 0 - 9.0-15.0 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 13 assignments used, quality = 0.79: 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 46 68 68 99 4.7-6.4 449/3.0=56, ~1716=45, ~3232=45, 439/4.7=39...(16) H ALA 95 - HB3 PHE 392 far 7 68 10 - 3.2-12.8 HE21 GLN 59 - HB3 PHE 392 far 4 78 5 - 3.4-15.0 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 7.2-16.6 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 7.3-11.1 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 7.4-11.2 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 8.1-10.8 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 8.2-17.6 HE21 GLN 64 - HB3 PHE 347 far 0 60 0 - 9.2-20.4 H ALA 95 - HB3 PHE 47 far 0 38 0 - 9.3-15.0 H GLY 57 - HB3 PHE 392 far 0 73 0 - 9.6-17.2 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 9 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 2.2-3.9 444/1.8=93, 4.7=91, 440/2.4=78, 421/4.0=60...(21) H LEU 62 + HB3 PHE 92 OK 42 71 68 88 3.0-6.0 186/2.4=32, ~1852=28, 4.4/8212=26, 187/4.4=23...(11) H LEU 62 - HB3 PHE 392 poor 19 71 28 - 2.8-11.0 H GLN 64 - HB3 PHE 392 far 0 90 0 - 5.5-13.9 H GLN 64 - HB3 PHE 92 far 0 90 0 - 5.7-8.7 H LEU 93 - HB3 PHE 392 far 0 97 0 - 5.8-13.6 H GLN 64 - HB3 PHE 347 far 0 54 0 - 7.0-18.3 H GLN 64 - HB3 PHE 47 far 0 54 0 - 7.5-11.0 H LEU 62 - HB3 PHE 347 far 0 40 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.9 4.0=100 H PHE 92 - HB3 PHE 392 far 2 99 3 - 4.3-11.7 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.1-11.6 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 7 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.8 2.4=100 QD PHE 92 - HB2 PHE 392 far 10 99 10 - 3.9-10.2 HE22 GLN 59 - HB2 PHE 392 far 2 96 3 - 3.2-17.4 H LEU 96 - HB2 PHE 392 far 0 98 0 - 6.1-15.4 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.2-8.5 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 7.3-11.9 HE22 GLN 107 - HB2 PHE 92 far 0 68 0 - 7.9-15.0 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 1.8-2.6 444=95, 440/2.4=75, 421/429=61, 3246/1.8=53...(22) H LEU 62 + HB2 PHE 92 OK 21 71 33 90 3.3-7.4 186/2.4=30, 4.4/3238=29, ~1852=27, 3246/1.8=23...(10) H LEU 62 - HB2 PHE 392 poor 18 71 25 - 3.3-12.4 H LEU 93 - HB2 PHE 392 far 0 97 0 - 5.1-15.2 H GLN 64 - HB2 PHE 392 far 0 90 0 - 6.2-15.5 H GLN 64 - HB2 PHE 92 far 0 90 0 - 6.2-10.3 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 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=48, 129/2.4=46, 413/1158=39...(12) H PHE 92 - HB2 PHE 392 far 0 89 0 - 5.0-13.3 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 - 3.8-7.8 QD2 LEU 93 - HB3 LEU 393 far 0 99 0 - 4.8-18.0 QD1 LEU 89 - HB3 LEU 393 far 0 71 0 - 5.0-18.6 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 6 assignments used, quality = 0.96: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 1.9-3.0 3.1=100 QB ALA 115 + QD1 LEU 93 OK 35 78 60 74 1.5-4.8 3253/2.1=28, 1682/3270=24, 1687/3296=14, ~3293=14...(10) QB ALA 115 - QD1 LEU 393 poor 16 78 20 - 2.0-14.1 HG LEU 62 - QD1 LEU 93 far 7 97 8 - 3.2-11.2 HG LEU 62 - QD1 LEU 393 far 2 97 3 - 3.8-13.6 HB3 LEU 93 - QD1 LEU 393 far 0 93 0 - 5.6-19.0 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 62 78 98 81 1.7-3.7 1682/3266=23, 1687/3289=22, 1679/3318=20, 1688/3290=18...(13) HG LEU 62 - QD2 LEU 93 far 5 97 5 - 3.5-9.9 HG LEU 62 - QD2 LEU 393 far 5 97 5 - 3.7-11.5 QB ALA 115 - QD2 LEU 393 far 2 78 3 - 1.5-13.2 HB3 LEU 93 - QD2 LEU 393 far 0 93 0 - 4.8-18.0 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 1.9-3.0 3.1=100 HB3 LEU 96 - HB3 LEU 393 far 0 81 0 - 4.8-19.2 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 4.9-18.4 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.4-9.1 QD1 LEU 93 - HB3 LEU 393 far 0 99 0 - 5.6-19.0 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 5.7-9.4 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 5.8-17.5 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 6.1-10.8 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 18 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 PRO 112 - HB3 LEU 393 far 8 60 13 - 3.4-16.1 HB3 GLU 113 - HB3 LEU 393 far 2 85 3 - 3.5-21.6 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 4.3-10.2 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 4.5-9.6 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 4.8-19.8 HB2 LEU 93 - HB3 LEU 393 far 0 99 0 - 5.2-22.5 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 5.4-9.4 HB VAL 104 - HB3 LEU 393 far 0 63 0 - 5.6-21.5 HG LEU 122 - HB3 LEU 393 far 0 100 0 - 6.6-22.0 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 7.5-11.8 HB2 LEU 65 - HB3 LEU 393 far 0 98 0 - 7.7-17.2 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 7.7-10.7 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 8.4-14.1 HB3 GLN 101 - HB3 LEU 393 far 0 95 0 - 8.5-23.5 HB3 ARG 103 - HB3 LEU 393 far 0 81 0 - 9.1-25.7 HB3 GLU 113 - HB3 LEU 93 far 0 85 0 - 9.4-14.8 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 13 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB3 LEU 393 far 4 71 5 - 2.6-21.0 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 5.4-9.4 HB VAL 104 - HB3 LEU 393 far 0 68 0 - 5.6-21.5 HB2 PRO 109 - HB3 LEU 393 far 0 100 0 - 5.7-21.3 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 5.9-11.3 HG LEU 93 - HB3 LEU 393 far 0 100 0 - 7.1-21.7 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 8.3-13.0 QB ARG 123 - HB3 LEU 393 far 0 87 0 - 9.1-21.9 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 9.1-14.2 HB2 ARG 103 - HB3 LEU 393 far 0 100 0 - 9.5-24.7 HB3 GLU 60 - HB3 LEU 393 far 0 95 0 - 9.8-21.3 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 10.0-15.7 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 9 73 13 - 2.5-16.0 HB3 LEU 93 - HB2 LEU 393 far 0 100 0 - 5.2-22.5 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 5.3-12.7 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 8.0-11.1 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 9.2-17.6 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 3.9-5.5 3332/2.9=98, 3318/3.1=96, 3265/3.0=70, 3357/4.0=60...(13) QD1 LEU 96 - HB2 LEU 393 poor 8 100 25 30 4.2-16.6 165/158=10, 182/171=7, 1181/4.2=7, ~3260=5...(6) Violated in 1 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 3.5-5.4 2.1/3332=100, 2.1/3330=71, 5.7/3274=55, ~3357=51...(12) QD2 LEU 96 - HA LEU 393 poor 12 99 33 36 3.6-12.6 3311/7.3=12, 1112/7.0=8, 153/6.0=6, 1189/461=6...(7) Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.7-3.3 3332=100, 3318/881=57, 2.1/3330=31, 3357/2.9=29...(16) QD1 LEU 96 - HA LEU 393 far 0 100 0 - 4.9-14.8 Violated in 0 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 7 73 10 - 3.3-11.9 HG LEU 62 - HG LEU 393 far 2 73 3 - 3.8-14.2 HB3 LEU 93 - HG LEU 393 far 0 100 0 - 7.1-21.7 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 + QG PRO 375 OK 26 96 45 61 1.5-14.7 3.0/3264=42, ~2679=17, ~2681=16, 5.4/995=3 ?HB3 LEU 73 - QG PRO 375 far 16 94 18 - 2.1-16.5 QD1 LEU 89 - HG LEU 93 far 7 87 8 - 2.7-6.6 QD2 LEU 93 - HG LEU 393 far 0 100 0 - 4.8-19.2 HG LEU 73 - QG PRO 75 far 0 96 0 - 4.8-8.4 QD1 LEU 89 - HG LEU 393 far 0 87 0 - 5.3-18.8 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 375 far 2 63 3 - 3.1-15.2 QD1 LEU 86 - QG PRO 75 far 0 63 0 - 8.5-10.0 QD1 LEU 86 - HG LEU 93 far 0 68 0 - 8.7-12.8 Violated in 19 structures by 3.11 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 5.48 A increased from 4.61 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 96 + HG LEU 93 OK 97 100 98 100 3.6-5.8 3318/2.1=100, 3332/389=89, 3258/3.0=64, 3357/5.2=49...(10) QD1 LEU 96 - HG LEU 393 far 10 100 10 - 4.5-16.9 Violated in 1 structures by 0.01 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 16 assignments used, quality = 0.54: HG3 PRO 109 + QD2 LEU 93 OK 54 100 58 95 1.7-5.8 3270/2.1=57, 2.3/3276=57, ~3275=36, 1682/3253=18...(10) HB2 LEU 62 - QD2 LEU 93 far 7 100 8 - 3.9-9.9 HG LEU 89 - QD2 LEU 93 poor 7 83 33 26 2.8-6.7 3270/2.1=18, 4.3/3278=5, 1682/3253=3, ~1942=1 HB2 LEU 62 - QD2 LEU 393 far 5 100 5 - 4.3-13.3 HG3 PRO 109 - QD2 LEU 393 far 2 100 3 - 2.9-18.9 HG LEU 89 - QD2 LEU 393 far 0 83 0 - 6.1-18.1 HG3 ARG 123 - QD2 LEU 393 far 0 100 0 - 6.3-17.9 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 6.4-11.5 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 7.0-10.2 HB2 ARG 108 - QD2 LEU 393 far 0 96 0 - 8.0-24.4 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 8.3-12.2 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 9.0-12.5 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 9.2-12.5 QB LEU 84 - QD2 LEU 393 far 0 100 0 - 9.3-14.0 HG3 ARG 103 - QD2 LEU 393 far 0 99 0 - 9.4-21.3 HB2 LEU 86 - QD2 LEU 393 far 0 95 0 - 9.5-19.8 Violated in 2 structures by 0.16 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 far 17 96 18 - 2.7-16.3 HB2 LEU 93 - QD2 LEU 393 far 3 100 3 - 3.4-18.4 HG LEU 118 - QD2 LEU 393 far 2 100 3 - 3.7-16.9 HB3 GLN 101 - QD2 LEU 93 far 2 83 3 - 3.7-7.8 HB3 PRO 112 - QD2 LEU 93 far 2 78 3 - 3.9-7.4 HB3 GLN 101 - QD2 LEU 393 far 0 83 0 - 4.4-19.4 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.4-6.9 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 4.9-13.8 HG LEU 122 - QD2 LEU 393 far 0 100 0 - 5.7-18.1 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.7-9.2 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 7.0-10.3 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 7.0-10.6 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 7.4-10.0 HB3 ARG 103 - QD2 LEU 393 far 0 93 0 - 8.3-21.2 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 9.0-13.4 HB3 GLU 125 - QD2 LEU 393 far 0 100 0 - 9.8-22.5 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 PRO 109 - QD2 LEU 93 poor 17 92 23 83 3.1-7.2 2.3/3266=40, 3.0/3276=33, ~3270=20, ~3275=19...(10) HB2 GLU 113 - QD2 LEU 393 far 7 97 8 - 1.3-15.7 HB2 PRO 109 - QD2 LEU 393 far 2 92 3 - 2.1-18.3 HG LEU 93 - QD2 LEU 393 far 0 98 0 - 4.8-19.2 HB3 PRO 98 - QD2 LEU 393 far 0 89 0 - 6.3-21.4 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.0-10.4 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 7.1-16.9 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 7.2-9.0 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 7.4-12.5 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 7.8-11.2 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 8.1-16.9 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 8.3-12.9 HB2 ARG 103 - QD2 LEU 393 far 0 97 0 - 8.6-20.2 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 8.6-16.2 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 1 out of 13 assignments used, quality = 0.25: QG GLN 105 + QD2 LEU 93 OK 25 68 38 99 2.8-5.6 3273/2.1=75, 2.3/1342=41, 2.3/1231=40, ~1230=31...(9) HB2 PRO 58 - QD2 LEU 93 poor 19 85 23 - 3.1-8.4 HG2 GLN 101 - QD2 LEU 93 far 15 100 15 - 2.8-5.9 HB2 PRO 58 - QD2 LEU 393 far 6 85 8 - 2.0-12.2 HG2 GLU 114 - QD2 LEU 393 far 5 90 5 - 1.8-18.2 HG2 GLN 101 - QD2 LEU 393 far 3 100 3 - 3.5-17.6 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 5.7-9.7 QG GLN 105 - QD2 LEU 393 far 0 68 0 - 6.1-18.6 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 6.5-12.1 HB2 PRO 98 - QD2 LEU 393 far 0 71 0 - 7.5-20.9 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 8.2-16.8 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 8.6-13.1 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 9.6-13.5 Violated in 16 structures by 0.67 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 15 assignments used, quality = 0.38: HG3 PRO 109 + QD1 LEU 93 OK 38 100 43 88 2.7-5.9 3266/2.1=53, 2.3/3275=50, ~3276=30, 3681=10...(8) HG LEU 89 - QD1 LEU 93 poor 12 83 55 26 2.5-5.0 5.4/1148=19, 3266/2.1=7, 1682/3252=2 HG3 PRO 109 - QD1 LEU 393 far 2 100 3 - 3.5-20.0 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 4.5-11.5 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 4.6-15.3 HG LEU 89 - QD1 LEU 393 far 0 83 0 - 4.9-18.9 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 5.8-11.2 HG3 ARG 123 - QD1 LEU 393 far 0 100 0 - 6.1-20.2 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 7.2-11.3 HB2 ARG 108 - QD1 LEU 393 far 0 96 0 - 7.5-25.4 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 8.6-11.8 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 8.6-12.8 QB LEU 84 - QD1 LEU 393 far 0 100 0 - 8.7-14.6 HG3 ARG 103 - QD1 LEU 393 far 0 99 0 - 8.9-22.5 HB2 LEU 86 - QD1 LEU 393 far 0 95 0 - 9.4-20.8 Violated in 9 structures by 0.33 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 1.9-3.1 3.1=92, 4.0/3300=25, ~881=21, ~3253=21...(9) HG LEU 118 - QD1 LEU 393 far 5 98 5 - 2.8-18.2 HB3 GLU 113 - QD1 LEU 393 lone 0 71 35 0 1.8-18.4 HB VAL 104 - QD1 LEU 93 far 0 78 0 - 4.3-6.7 HB VAL 104 - QD1 LEU 393 far 0 78 0 - 4.3-19.1 HB2 LEU 93 - QD1 LEU 393 far 0 95 0 - 4.4-19.8 HG LEU 122 - QD1 LEU 393 far 0 98 0 - 4.5-20.1 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 5.3-8.6 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.3-8.2 HB3 GLN 101 - QD1 LEU 393 far 0 99 0 - 5.7-20.0 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 7.0-11.8 HB3 ARG 103 - QD1 LEU 393 far 0 65 0 - 7.1-22.3 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.3-10.9 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 8.4-10.5 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 8.5-15.2 HB3 GLU 125 - QD1 LEU 393 far 0 99 0 - 8.9-24.6 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 9.3-12.4 Violated in 1 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 13 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 393 far 2 92 3 - 2.9-19.5 HB2 GLU 113 - QD1 LEU 393 lone 0 97 25 0 1.7-17.7 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.4-7.5 HG LEU 93 - QD1 LEU 393 far 0 98 0 - 5.3-19.2 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 6.6-11.1 HB3 PRO 98 - QD1 LEU 393 far 0 89 0 - 7.3-22.6 HB2 ARG 103 - QD1 LEU 393 far 0 97 0 - 7.4-22.4 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 8.8-10.1 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 9.0-12.9 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 9.3-18.9 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 9.3-18.0 QB GLN 82 - QD1 LEU 393 far 0 99 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 1 out of 13 assignments used, quality = 0.45: QG GLN 105 + QD1 LEU 93 OK 45 68 68 98 3.5-4.7 3269/2.1=65, 3.3/3279=42, 2.3/3297=37, 2.3/1230=37...(9) HG2 GLU 114 - QD1 LEU 393 far 5 90 5 - 1.8-19.6 HB2 PRO 58 - QD1 LEU 393 far 4 85 5 - 4.0-14.5 HG2 GLN 101 - QD1 LEU 93 far 0 100 0 - 4.7-7.3 HG2 GLN 101 - QD1 LEU 393 far 0 100 0 - 5.4-18.1 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 5.5-10.1 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 5.6-10.1 QG GLN 105 - QD1 LEU 393 far 0 68 0 - 6.8-19.1 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 8.1-13.2 HB2 PRO 98 - QD1 LEU 393 far 0 71 0 - 8.7-23.1 HG2 GLU 85 - QD1 LEU 393 far 0 90 0 - 8.7-19.6 HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 9.0-13.1 HG3 GLU 60 - QD1 LEU 393 far 0 83 0 - 9.7-18.5 Violated in 11 structures by 0.17 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.30: QB ALA 95 + HA LEU 93 OK 30 100 30 99 4.4-5.2 1177/3.6=49, 1716/5.3=38, 5.7/3332=38, 2.9/1865=34...(17) QB ALA 95 - HA LEU 393 far 5 100 5 - 4.7-11.8 QG ARG 48 - HA LEU 93 far 0 100 0 - 6.5-15.5 QG ARG 66 - HA LEU 393 far 0 73 0 - 8.9-18.3 Violated in 20 structures by 0.54 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.33: HD3 PRO 109 + QD1 LEU 93 OK 33 87 40 95 2.6-7.5 3276/2.1=68, 2.3/3270=62, ~3266=42, 3670=12...(8) HD3 PRO 109 - QD1 LEU 393 far 2 87 3 - 4.5-22.1 Violated in 8 structures by 0.44 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.38: HD3 PRO 109 + QD2 LEU 93 OK 38 71 55 96 2.5-7.7 3275/2.1=72, 2.3/3266=69, ~3270=39, 3.0/3268=12...(8) HD3 PRO 109 - QD2 LEU 393 far 0 71 0 - 4.9-21.1 Violated in 11 structures by 0.38 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.41 A increased from 5.10 A): 2 out of 8 assignments used, quality = 0.62: HA GLU 90 + HB2 LEU 93 OK 45 89 98 52 3.9-5.6 ~1148=49, 8.4/144=4 HA PHE 92 + HB2 LEU 93 OK 32 63 53 96 5.4-6.4 6.1=70, 6.4/3271=50, 6.8/3280=40, 1716/8.1=29...(7) HB3 SER 111 - HB2 LEU 393 far 5 65 8 - 3.1-21.3 HA PHE 92 - HB2 LEU 393 far 0 63 0 - 6.6-17.3 HA GLU 90 - HB2 LEU 393 far 0 89 0 - 7.5-23.2 HA ILE 100 - HB2 LEU 393 far 0 97 0 - 9.0-23.6 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 9.5-12.6 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 4.69 A increased from 3.75 A): 4 out of 16 assignments used, quality = 0.96: HA ALA 115 + QD2 LEU 93 OK 65 76 93 93 3.2-5.7 3.0/3293=45, 3887/3266=44, 2.1/3253=40, ~1684=19...(10) HA GLN 105 + QD2 LEU 93 OK 63 93 68 99 2.9-6.4 3.3/3269=72, 3279/2.1=64, 3.0/3295=52, ~3273=46...(9) HA PRO 112 + QD2 LEU 93 OK 55 83 90 73 2.4-6.2 3804/3293=29, 111/3290=23, 108/3289=18, 3279/2.1=17...(7) HA LEU 89 + QD2 LEU 93 OK 37 73 78 65 3.1-6.6 1386/6.7=31, 3192/3289=22, 2935/7.5=22, 364=10 HA GLN 59 - QD2 LEU 93 poor 20 100 20 - 3.6-9.8 HA PRO 112 - QD2 LEU 393 far 14 83 18 - 3.7-14.4 HA GLN 59 - QD2 LEU 393 poor 10 100 33 29 3.2-13.7 111/164=11, 2215/4.7=8, 5.5/3291=4, 111/3290=3...(7) HA ALA 115 - QD2 LEU 393 far 4 76 5 - 2.4-16.8 QA GLY 121 - QD2 LEU 393 far 2 89 3 - 5.2-17.5 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.8-7.4 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.1-8.8 HA GLN 91 - QD2 LEU 393 far 0 97 0 - 6.1-16.7 HA LEU 89 - QD2 LEU 393 far 0 73 0 - 6.6-15.6 HA GLN 105 - QD2 LEU 393 far 0 93 0 - 7.8-21.3 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.6-11.1 QA GLY 106 - QD2 LEU 393 far 0 99 0 - 9.3-21.6 Violated in 1 structures by 0.03 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 17 assignments used, quality = 0.43: HA GLN 105 + QD1 LEU 93 OK 43 100 48 90 3.5-5.9 3.3/3273=52, 3.0/3301=31, ~3269=28, ~3295=22...(7) HA PRO 112 - QD1 LEU 393 poor 20 99 20 - 2.4-15.5 HA PRO 112 - QD1 LEU 93 poor 12 99 25 47 1.8-6.6 3804/3299=14, 3278/2.1=10, 108/3296=9, 3742/3252=9...(9) HB3 SER 111 - QD1 LEU 393 far 4 81 5 - 1.7-19.3 QA GLY 121 - QD1 LEU 393 far 0 100 0 - 4.6-19.7 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 4.7-7.4 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 5.0-15.9 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 5.0-11.8 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 5.4-7.0 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 6.3-10.1 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 6.6-8.8 HA PHE 92 - QD1 LEU 393 far 0 83 0 - 7.3-14.5 HA GLN 91 - QD1 LEU 393 far 0 100 0 - 7.3-17.6 HA GLN 105 - QD1 LEU 393 far 0 100 0 - 7.7-21.9 QA GLY 106 - QD1 LEU 393 far 0 81 0 - 9.4-22.5 HA GLN 82 - QD1 LEU 393 far 0 83 0 - 9.8-21.2 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.9-12.9 Violated in 17 structures by 0.31 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 2.4-4.2 1176=89, 1178/1.8=82, 1179/3.1=65, 438/4.0=63...(17) H ALA 117 - HB2 LEU 393 poor 19 95 20 - 3.3-19.5 H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.8-7.8 H GLY 94 - HB2 LEU 393 far 0 100 0 - 5.9-21.1 H ALA 61 - HB2 LEU 393 far 0 90 0 - 6.5-17.6 H GLU 90 - HB2 LEU 393 far 0 68 0 - 7.6-21.4 H ALA 117 - HB2 LEU 93 far 0 95 0 - 7.7-11.8 H ALA 61 - HB2 LEU 93 far 0 90 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-3.6 4.0=100 H LEU 62 - HB2 LEU 393 far 0 93 0 - 5.3-17.0 H LEU 93 - HB2 LEU 393 far 0 100 0 - 5.8-20.0 H LEU 62 - HB2 LEU 93 far 0 93 0 - 7.8-11.3 H GLN 64 - HB2 LEU 393 far 0 100 0 - 9.5-20.2 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.6 765=98, 3294/3.1=51, 3300/3.1=49, 438/1178=44...(17) H LEU 62 - HB3 LEU 393 far 0 78 0 - 4.5-17.1 H LEU 62 - HB3 LEU 93 far 0 78 0 - 6.2-11.7 H LEU 93 - HB3 LEU 393 far 0 99 0 - 6.6-19.3 H GLN 64 - HB3 LEU 393 far 0 95 0 - 8.7-20.5 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 2.6-4.3 1178=97, 1176/1.8=77, 438/765=66, 1179/3.1=62...(16) H ALA 117 - HB3 LEU 393 far 6 81 8 - 4.4-18.9 H GLY 94 - HB3 LEU 393 far 2 99 3 - 4.3-20.2 H ALA 61 - HB3 LEU 393 far 0 99 0 - 6.5-17.6 H ALA 117 - HB3 LEU 93 far 0 81 0 - 7.5-11.4 H ALA 61 - HB3 LEU 93 far 0 99 0 - 7.8-11.7 H ARG 123 - HB3 LEU 393 far 0 76 0 - 8.3-24.2 Violated in 0 structures by 0.00 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 2.7-5.8 3289/2.1=90, ~164=83, 3296/2.1=66, 4.6/3285=64...(15) QD PHE 92 - HG LEU 393 poor 11 83 28 48 5.4-14.2 3296/2.1=12, ~158=9, ~3290=9, 432/5.4=9...(10) H LEU 96 - HG LEU 393 far 5 100 5 - 5.5-18.2 HE22 GLN 59 - HG LEU 393 poor 5 73 33 20 3.6-20.1 ~3291=7, 3289/2.1=6, 1864/389=5, 3296/2.1=4 H LEU 96 - HG LEU 93 far 2 100 3 - 5.7-9.3 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 7.0-14.4 Violated in 4 structures by 0.09 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 6 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 1.8-4.6 3294/2.1=84, 3300/2.1=82, 765/3.0=81, 2.9/389=80...(16) H LEU 62 - HG LEU 93 far 0 78 0 - 5.4-12.2 H LEU 62 - HG LEU 393 far 0 78 0 - 5.8-15.6 H LEU 93 - HG LEU 393 far 0 99 0 - 8.0-19.5 H GLN 64 - HG LEU 93 far 0 95 0 - 9.4-15.4 H GLN 64 - HG LEU 393 far 0 95 0 - 9.7-18.8 Violated in 1 structures by 0.00 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 5.29 A increased from 4.70 A): 2 out of 7 assignments used, quality = 0.97: H VAL 77 + QG PRO 75 OK 89 90 100 98 4.3-5.0 294/4.8=68, 304/2.2=66, 7.1=40, 1015/7.5=29...(7) H GLY 94 + HG LEU 93 OK 73 73 100 100 4.1-5.6 5.5=90, 3.6/389=82, 1179/2.1=75, 1180/2.1=68...(13) H VAL 77 - QG PRO 375 poor 14 90 50 31 3.9-12.4 1737/1731=17, 2756/6.1=5, 4.0/3146=5, 1017=3 H GLY 94 - HG LEU 393 far 0 73 0 - 6.3-20.3 H ALA 61 - HG LEU 93 far 0 95 0 - 6.6-12.5 H ARG 123 - HG LEU 393 far 0 95 0 - 6.9-24.2 H ALA 61 - HG LEU 393 far 0 95 0 - 7.6-16.5 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 10 assignments used, quality = 0.00: HA GLU 114 - QD1 LEU 393 poor 7 92 25 28 2.6-18.0 3.6/3299=22, 577/3298=5, 5.4/3845=3 HD2 PRO 58 - QD1 LEU 393 far 0 97 0 - 5.6-16.9 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 6.0-10.0 HA ALA 102 - QD1 LEU 93 far 0 57 0 - 6.2-8.2 HA GLU 85 - QD1 LEU 393 far 0 60 0 - 7.2-16.9 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 7.2-11.8 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 7.6-18.3 HA ALA 63 - QD1 LEU 93 far 0 100 0 - 8.2-13.3 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 8.2-12.4 HA ALA 102 - QD1 LEU 393 far 0 57 0 - 8.6-22.8 Violated in 14 structures by 0.67 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 20 100 20 - 2.8-16.1 HD2 PRO 58 + QD2 LEU 393 far 5 100 5 - 3.2-14.4 HA LEU 96 + QD2 LEU 393 far 0 83 0 - 5.2-14.2 HA LEU 96 + QD2 LEU 93 far 0 83 0 - 5.4-7.7 HD2 PRO 58 + QD2 LEU 93 far 0 100 0 - 5.6-10.6 HA GLU 114 + QD2 LEU 93 far 0 100 0 - 6.1-9.0 HA GLU 85 + QD2 LEU 93 far 0 95 0 - 7.3-11.6 HA ALA 63 + QD2 LEU 393 far 0 92 0 - 7.6-16.5 HA TYR 52 + QD2 LEU 93 far 0 92 0 - 7.9-10.6 HA ALA 63 + QD2 LEU 93 far 0 92 0 - 8.0-12.8 HA GLU 85 + QD2 LEU 393 far 0 95 0 - 8.1-16.0 HA TYR 52 + QD2 LEU 393 far 0 92 0 - 9.0-14.5 Violated in 13 structures by 0.37 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.94: QD PHE 92 + QD2 LEU 93 OK 94 96 100 99 1.8-3.9 2.2/3290=50, 440/3294=43, 148/3318=38, 3296/2.1=35...(18) HE22 GLN 59 - QD2 LEU 393 lone 6 90 38 18 2.0-16.2 3353/3318=7, 1.7/3291=4, 1864/391=3, 3296/2.1=2...(6) H LEU 96 - QD2 LEU 393 far 5 100 5 - 3.3-14.5 H LEU 96 - QD2 LEU 93 far 2 100 3 - 4.2-6.9 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 4.9-11.7 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 5.5-11.0 Violated in 0 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 1.5-4.7 2.2/3289=77, 165/3318=67, 164=60, ~3296=33...(15) QE PHE 92 - QD2 LEU 393 poor 15 100 38 41 3.3-11.4 158/3.1=11, ~3296=6, ~171=5, 130/4.8=4...(11) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.3-9.2 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 8.7-12.5 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 9.6-12.4 Violated in 3 structures by 0.02 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.50 A increased from 5.25 A): 2 out of 12 assignments used, quality = 0.76: H ALA 95 + QD2 LEU 93 OK 68 78 88 100 4.5-6.2 431/1180=67, 439/3294=54, 6.6/881=50, 1113/3318=45...(14) HE21 GLN 101 + QD2 LEU 93 OK 23 92 33 77 2.3-7.9 455/6.2=50, 1201/3318=48, 1865/881=12 HE21 GLN 59 - QD2 LEU 393 poor 11 87 38 34 1.5-15.4 3355/3318=9, 439/4.7=9, 1.7/3289=6, 1865/391=6...(7) HE21 GLN 101 - QD2 LEU 393 far 5 92 5 - 2.1-16.8 H ALA 95 - QD2 LEU 393 far 4 78 5 - 4.2-14.9 H LEU 122 - QD2 LEU 393 far 2 98 3 - 5.5-18.1 HE21 GLN 59 - QD2 LEU 93 far 2 87 3 - 5.5-11.1 H GLY 57 - QD2 LEU 393 far 0 83 0 - 7.2-17.4 H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.1-10.8 H GLY 57 - QD2 LEU 93 far 0 83 0 - 9.1-12.6 HE21 GLN 64 - QD2 LEU 93 far 0 90 0 - 9.4-12.8 HE21 GLN 64 - QD2 LEU 393 far 0 90 0 - 9.8-18.2 Violated in 7 structures by 0.08 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 4.0-4.8 5.0=100 H ALA 117 - QD2 LEU 93 poor 12 81 30 49 4.1-7.6 1295/3253=20, 7.7/3293=19, 130/3290=14, 6.9/3278=9 H ALA 117 - QD2 LEU 393 lone 6 81 43 17 3.3-14.3 3298/2.1=13, 130/3290=2, 7.7/3293=2 H GLY 94 - QD2 LEU 393 far 5 99 5 - 3.4-16.6 H ALA 61 - QD2 LEU 93 far 2 99 3 - 5.6-9.7 H ALA 61 - QD2 LEU 393 far 0 99 0 - 6.2-13.8 H ARG 123 - QD2 LEU 393 far 0 76 0 - 6.3-19.0 H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 5.00 A increased from 4.70 A): 1 out of 6 assignments used, quality = 0.83: H ALA 115 + QD2 LEU 93 OK 83 97 90 96 3.9-6.7 3698/3266=49, 2.9/3253=38, 3299/2.1=35, 3.0/3278=21...(14) H VAL 104 - QD2 LEU 93 poor 20 99 23 88 4.6-6.2 725/3318=58, 637/3295=55, 7.3/3269=30, 6.5/3278=10 H ALA 115 - QD2 LEU 393 poor 9 97 23 43 0.8-16.1 3299/2.1=39, ~1684=2, ~1683=2, ~1683=1 H GLY 121 - QD2 LEU 393 far 5 99 5 - 4.3-17.6 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.8-10.6 H VAL 104 - QD2 LEU 393 far 0 99 0 - 7.8-19.7 Violated in 4 structures by 0.19 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-3.9 2.9/881=74, 3300/2.1=68, 765/3.1=65, 4.7=64...(19) H LEU 62 - QD2 LEU 93 far 0 93 0 - 4.7-9.4 H LEU 62 - QD2 LEU 393 far 0 93 0 - 5.2-13.0 H LEU 93 - QD2 LEU 393 far 0 100 0 - 5.9-16.2 H GLN 64 - QD2 LEU 93 far 0 100 0 - 8.1-12.6 HE1 HIS 51 - QD2 LEU 93 far 0 73 0 - 8.5-14.3 H GLN 64 - QD2 LEU 393 far 0 100 0 - 8.9-16.0 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.50 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.81: H GLN 105 + QD2 LEU 93 OK 81 98 83 100 4.0-5.5 1215/3269=74, 3359/3318=68, 3301/2.1=63, ~3279=54...(8) H GLU 60 - QD2 LEU 393 far 10 97 10 - 5.8-15.5 H GLU 60 - QD2 LEU 93 far 2 97 3 - 6.0-11.6 H GLN 105 - QD2 LEU 393 far 0 98 0 - 7.9-20.6 Violated in 0 structures by 0.00 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.16 A increased from 4.86 A): 1 out of 6 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 3.1-5.5 3289/2.1=91, ~164=78, 440/3300=67, 3284/2.1=58...(18) QD PHE 92 - QD1 LEU 393 poor 17 96 38 47 4.3-12.6 432/4.8=9, ~3290=9, ~158=8, 3284/2.1=8...(11) HE22 GLN 59 - QD1 LEU 393 poor 5 90 28 21 4.5-18.2 3289/2.1=6, ~3291=6, 1864/3.7=5, 3284/2.1=3 H LEU 96 - QD1 LEU 393 far 0 100 0 - 6.0-16.4 H LEU 96 - QD1 LEU 93 far 0 100 0 - 6.4-8.5 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 7.4-13.4 Violated in 4 structures by 0.03 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 2.8-5.2 2.3/3273=97, 1342/2.1=81, 1224=76, 1.7/1230=72...(8) HE21 GLN 105 - QD1 LEU 393 far 0 99 0 - 6.9-21.2 QD PHE 47 - QD1 LEU 93 far 0 99 0 - 7.5-12.7 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 7 assignments used, quality = 1.00: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.2-5.6 5.0=100 H ALA 117 + QD1 LEU 393 OK 23 81 43 68 1.6-16.7 577/3287=60, 7.7/3299=16, 3292/2.1=4 H ALA 117 - QD1 LEU 93 poor 16 81 20 - 4.7-9.7 H GLY 94 - QD1 LEU 393 far 2 99 3 - 4.6-17.6 H ARG 123 - QD1 LEU 393 far 0 76 0 - 6.1-21.6 H ALA 61 - QD1 LEU 93 far 0 99 0 - 7.3-11.2 H ALA 61 - QD1 LEU 393 far 0 99 0 - 7.5-15.7 Violated in 1 structures by 0.01 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.54: H ALA 115 + QD1 LEU 393 OK 34 100 43 80 1.7-17.0 3.6/3287=74, 3293/2.1=6, 1286=5, 7.7/3298=5...(9) H ALA 115 + QD1 LEU 93 OK 30 100 33 94 3.4-7.3 3293/2.1=56, 3698/3270=34, ~3253=26, 2.9/3252=25...(11) H GLY 121 - QD1 LEU 393 far 5 90 5 - 3.2-20.1 H VAL 104 - QD1 LEU 393 far 0 90 0 - 6.3-21.0 H VAL 104 - QD1 LEU 93 far 0 90 0 - 6.3-7.8 H GLY 121 - QD1 LEU 93 far 0 90 0 - 9.4-13.1 Violated in 5 structures by 0.17 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.4-4.1 766=76, 3294/2.1=75, 765/3.1=68, 4.0/3271=63...(21) H LEU 62 - QD1 LEU 93 far 0 93 0 - 5.9-10.8 H LEU 62 - QD1 LEU 393 far 0 93 0 - 5.9-14.9 H LEU 93 - QD1 LEU 393 far 0 100 0 - 6.7-17.2 H GLN 64 - QD1 LEU 393 far 0 100 0 - 9.0-17.6 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.2-13.2 Violated in 0 structures by 0.00 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 = 0.47: H GLN 105 + QD1 LEU 93 OK 47 71 68 99 4.8-6.0 4.4/3273=77, 3.0/3279=74, 3295/2.1=63, 6.5/3297=40...(7) H GLU 60 - QD1 LEU 393 far 0 68 0 - 7.7-17.6 H GLN 105 - QD1 LEU 393 far 0 71 0 - 7.8-21.5 H GLU 60 - QD1 LEU 93 far 0 68 0 - 7.9-13.4 Violated in 6 structures by 0.06 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.52: HE22 GLN 101 + HA2 GLY 94 OK 52 99 55 95 3.6-6.0 ~455=72, 456/1.8=50, 456=33, ~3307=26...(6) HE22 GLN 105 - HA2 GLY 94 far 5 71 8 - 4.5-11.0 HE22 GLN 105 - HA2 GLY 394 far 0 71 0 - 6.6-21.8 HE22 GLN 101 - HA2 GLY 394 far 0 99 0 - 7.6-22.3 Violated in 19 structures by 0.33 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 2.2-3.4 3.4=100 H ALA 95 - HA2 GLY 394 far 9 93 10 - 4.0-18.5 HE21 GLN 101 - HA2 GLY 94 far 7 99 8 - 3.8-6.1 HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 6.1-19.7 HE21 GLN 64 - HA2 GLY 394 far 0 73 0 - 6.6-21.5 H GLY 57 - HA2 GLY 394 far 0 96 0 - 6.8-20.2 HE21 GLN 101 - HA2 GLY 394 far 0 99 0 - 7.2-20.9 H PHE 47 - HA2 GLY 94 far 0 78 0 - 8.5-16.3 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 9.2-15.4 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 2.3-2.5 2.9=100 H ALA 61 - HA2 GLY 394 lone 2 99 28 7 3.1-16.9 173/3305=2, 1725/5.0=2, ~1603=2, 423/3.6=1 H GLY 94 - HA2 GLY 394 far 0 99 0 - 4.3-20.4 H ALA 117 - HA2 GLY 394 far 0 81 0 - 6.1-20.3 H ALA 61 - HA2 GLY 94 far 0 99 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.50 A increased from 4.95 A): 1 out of 8 assignments used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 5.0-5.5 438/2.9=96, 5.9=79, 439/3.4=61, 765/5.9=57...(17) H LEU 62 - HA2 GLY 394 poor 12 78 43 35 1.5-16.9 422/3.0=10, 186/8.3=6, 1863/3220=5, 1726/5.0=5...(9) H GLN 64 - HA2 GLY 394 far 7 95 8 - 5.8-19.7 H LEU 93 - HA2 GLY 394 lone 4 99 38 11 2.1-18.9 440/107=4, 6.4/112=3, 106/8.3=2 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 6.8-15.6 H LEU 62 - HA2 GLY 94 far 0 78 0 - 8.7-10.4 H GLN 64 - HA2 GLY 94 far 0 95 0 - 9.4-13.6 HE1 HIS 51 - HA2 GLY 394 far 0 90 0 - 9.5-22.4 Violated in 0 structures by 0.00 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.96: HE22 GLN 101 + HA3 GLY 94 OK 96 99 100 97 2.4-4.6 1.7/455=88, 456=57, 456/1.8=30, 1206/3340=15 HE22 GLN 105 - HA3 GLY 94 poor 19 71 43 63 3.1-9.8 433/2.9=22, 1231/6.2=20, 1230/6.2=19, 521/5.3=18 HE22 GLN 105 - HA3 GLY 394 far 0 71 0 - 5.8-21.8 HE22 GLN 101 - HA3 GLY 394 far 0 99 0 - 6.3-22.1 Violated in 1 structures by 0.00 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 7 assignments used, quality = 0.97: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.1-3.5 3.4=100 HE21 GLN 101 + HA3 GLY 94 OK 58 99 60 98 2.5-4.7 455=90, 1.7/3306=45, ~3302=41, 1198/3340=21...(11) H ALA 95 - HA3 GLY 394 far 0 93 0 - 4.5-18.7 HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 5.1-19.9 H GLY 57 - HA3 GLY 394 far 0 96 0 - 6.2-20.4 HE21 GLN 101 - HA3 GLY 394 far 0 99 0 - 6.4-20.7 HE21 GLN 64 - HA3 GLY 394 far 0 73 0 - 7.9-22.3 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.6-3.0 2.9=100 H ALA 61 - HA3 GLY 394 far 5 100 5 - 4.1-17.4 H GLY 94 - HA3 GLY 394 far 0 93 0 - 4.7-20.7 H ALA 117 - HA3 GLY 394 far 0 60 0 - 4.7-20.3 H ALA 61 - HA3 GLY 94 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 7 assignments used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 5.2-5.7 438/2.9=96, 5.9=79, 439/3.4=61, 765/5.9=57...(15) H LEU 93 - HA3 GLY 394 poor 20 99 20 - 2.7-19.4 H LEU 62 - HA3 GLY 394 poor 11 78 38 38 3.2-17.5 422/3.0=10, 186/8.3=6, 1726/5.0=5, 3242/8.0=5...(8) HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 6.2-15.9 H GLN 64 - HA3 GLY 394 far 0 95 0 - 7.5-20.5 HE1 HIS 51 - HA3 GLY 394 far 0 90 0 - 8.3-21.9 H LEU 62 - HA3 GLY 94 far 0 78 0 - 9.3-11.2 Violated in 2 structures by 0.01 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.94 A increased from 3.71 A): 3 out of 12 assignments used, quality = 0.81: QB ALA 61 + QB ALA 95 OK 56 65 95 89 1.1-3.7 1598/1712=30, 1667/1723=27, 1597/1711=25, 277/278=21...(17) HG LEU 96 + QB ALA 95 OK 42 99 45 95 2.7-6.1 2.1/3311=41, 1185/3.6=39, 793/1727=34, ~1113=27...(13) HG2 GLN 91 + QB ALA 95 OK 27 63 45 94 3.5-5.8 3.5/1719=50, 3.5/1720=35, 5.4/1728=23, 6.6/1716=20...(12) QB ALA 61 - QB ALA 395 poor 16 65 48 52 1.7-7.2 8146/160=15, 1602/2059=14, 1665/246=8, 1667/267=8...(13) HG2 GLN 91 - QB ALA 395 far 2 63 3 - 4.3-10.8 HG LEU 96 - QB ALA 395 far 0 99 0 - 5.0-9.8 QB ARG 66 - QB ALA 395 far 0 100 0 - 6.5-12.4 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.0-10.6 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 8.2-13.1 HB2 LEU 122 - QB ALA 395 far 0 87 0 - 8.5-17.1 HB3 PRO 109 - QB ALA 395 far 0 83 0 - 8.5-14.6 HB2 LEU 122 - QB ALA 95 far 0 87 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.82: QD2 LEU 96 + QB ALA 95 OK 72 100 73 100 2.1-5.5 8179/2059=46, 5.7=43, 1189/3.6=43, 252/246=40...(26) QD2 LEU 96 + QB ALA 395 OK 36 100 40 91 2.5-8.0 2060/2059=44, 8183/246=37, 8179/2059=30, 252/246=20...(16) Violated in 1 structures by 0.06 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 1.7-2.9 3.7=100 QD2 LEU 96 - HA LEU 396 far 5 99 5 - 1.6-9.1 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 2 99 3 - 4.5-11.8 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 96 - QD1 LEU 396 far 0 99 0 - 4.3-8.9 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 5.14 A increased from 4.57 A): 5 out of 11 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 95 100 95 100 1.5-5.7 ~4096=79, 4092/3.1=78, 4090/1.8=75, 1.8/3599=62...(32) HB2 GLN 101 + HB3 LEU 96 OK 78 98 80 100 2.0-6.0 3506/3317=72, 3.0/3335=68, ~4096=62, 4060/3.1=60...(35) HB3 PRO 97 + HB3 LEU 96 OK 47 95 50 100 5.4-6.5 ~3408=49, ~3327=46, ~3414=45, ~3413=45...(24) HB3 PRO 58 + HB3 LEU 396 OK 27 65 43 97 2.9-11.0 3.0/8242=79, 8.9/851=14, ~3341=14, 3.0/903=14...(20) HB3 PRO 58 + HB3 LEU 96 OK 25 65 45 87 1.5-7.7 1747/3.1=26, 1.8/3333=21, ~3324=20, 3323/3317=13...(16) HB3 PRO 97 - HB3 LEU 396 far 5 95 5 - 3.8-15.3 HG3 GLN 101 - HB3 LEU 396 far 0 100 0 - 6.1-16.2 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.6-9.3 HB2 GLN 101 - HB3 LEU 396 far 0 98 0 - 7.6-16.0 QB GLU 99 - HB3 LEU 396 far 0 100 0 - 8.2-15.6 HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 8.7-17.0 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 1 out of 12 assignments used, quality = 0.97: HB3 LEU 96 + QD1 LEU 96 OK 97 100 100 97 2.1-2.8 3.1=78, 1743/2.1=55, 3.8/1188=18, 3335/3331=15...(18) QD2 LEU 118 - QD1 LEU 396 far 5 100 5 - 2.4-11.9 QD1 LEU 118 - QD1 LEU 396 far 5 90 5 - 1.9-12.8 QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 3.6-5.8 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 3.6-5.3 QD1 LEU 93 - QD1 LEU 396 far 0 85 0 - 3.8-14.2 HB3 LEU 96 - QD1 LEU 396 far 0 100 0 - 4.2-12.0 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 4.4-6.8 QG2 ILE 100 - QD1 LEU 96 far 0 90 0 - 4.5-5.3 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 5.5-11.0 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.3-8.8 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 7.9-10.0 Violated in 12 structures by 0.10 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.43 A increased from 3.05 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 93 + QD1 LEU 96 OK 87 100 93 94 1.7-3.3 881/3332=50, 164/165=31, 2.1/3265=25, 3289/148=24...(13) QD2 LEU 93 - QD1 LEU 396 far 0 100 0 - 4.3-13.6 QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 5.9-8.3 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 7.8-14.8 Violated in 0 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 1.4-2.6 3951=99, 3949/2.1=67, 2.1/1754=58, 3952/2.1=48...(16) QG1 VAL 119 - QD1 LEU 396 far 5 100 5 - 3.4-10.3 QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.3-9.9 QG2 VAL 88 - QD1 LEU 396 far 0 78 0 - 9.6-11.7 Violated in 2 structures by 0.02 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.73: QB ALA 115 + QD1 LEU 96 OK 63 98 65 99 1.6-5.1 1679=79, 1688/165=54, 1687/148=41, 4.6/8140=33...(14) HB3 LEU 93 + QD1 LEU 96 OK 26 65 40 100 2.9-5.7 2.9/3332=74, 3.1/3318=70, 1.8/3258=38, 3.0/3265=38...(12) HB3 LEU 93 - QD1 LEU 396 far 5 65 8 - 3.1-16.3 QB ALA 115 - QD1 LEU 396 far 5 98 5 - 3.0-10.9 HG LEU 62 - QD1 LEU 96 far 2 100 3 - 4.5-9.4 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 6.2-10.5 Violated in 1 structures by 0.01 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 1.9-2.2 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 49 63 80 99 2.5-4.4 ~3472=39, 2.9/3463=32, 3468=28, 1.8/3470=26...(22) QB ALA 117 - QD1 LEU 396 poor 18 65 28 - 2.1-12.2 HB2 LEU 96 - QD1 LEU 396 far 5 100 5 - 3.4-13.2 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 5.2-7.5 HG12 ILE 100 - QD1 LEU 396 far 0 63 0 - 6.2-12.9 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 6.7-12.9 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.8-9.4 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 8.0-10.0 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.5-11.4 HB3 LEU 122 - QD1 LEU 396 far 0 83 0 - 8.8-16.0 QG ARG 108 - QD1 LEU 396 far 0 81 0 - 9.2-18.6 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 16 92 18 - 3.6-5.7 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 4.5-11.8 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 5.0-15.4 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 5.3-8.4 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 5.9-8.9 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 6.0-8.9 HB2 LEU 122 - QD1 LEU 396 far 0 57 0 - 7.4-15.5 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 9.4-12.0 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.8-14.0 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 11 assignments used, quality = 0.99: HG3 GLN 101 + QD1 LEU 96 OK 90 100 90 100 1.8-4.8 1.8/3503=69, 4092=65, 4089/3331=53, 3.0/3506=43...(34) HB2 GLN 101 + QD1 LEU 96 OK 76 98 78 100 3.3-4.7 3.0/3331=64, 3.0/3503=54, 3506=51, 1.8/3513=48...(36) HB3 PRO 58 + QD1 LEU 96 OK 32 65 53 94 1.8-5.2 2140/1754=31, 2138/8140=27, 2139/3951=26, 1.8/3324=24...(23) HB3 PRO 58 + QD1 LEU 396 OK 22 65 43 79 3.3-9.0 ~8242=24, 8257/8140=16, 2138/8140=12, 3.0/927=8...(21) HG3 GLN 101 - QD1 LEU 396 far 5 100 5 - 4.0-14.4 HB3 PRO 97 - QD1 LEU 396 far 0 95 0 - 4.8-13.5 HB2 GLN 101 - QD1 LEU 396 far 0 98 0 - 5.8-14.4 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.0-7.2 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 7.1-8.1 QB GLU 99 - QD1 LEU 396 far 0 100 0 - 7.9-14.4 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.5-14.5 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 1.9-4.0 3503=92, 1.8/4092=65, 4096/3.1=61, 434/3331=61...(30) HB2 PRO 58 + QD1 LEU 96 OK 63 71 90 99 2.0-4.5 156/165=41, 168/182=40, 2131/1754=37, 2133/3951=35...(25) HB2 PRO 58 + QD1 LEU 396 OK 21 71 35 84 3.4-9.4 ~8242=28, 8262/8140=26, 3337/3.1=10, 3.0/927=9...(23) HG2 GLN 101 - QD1 LEU 396 far 5 99 5 - 4.3-14.3 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 5.5-15.6 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.6-6.9 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 7.1-11.0 QG GLU 99 - QD1 LEU 396 far 0 57 0 - 7.8-12.8 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 7.9-10.7 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 8.2-14.2 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.2-4.4 4.8=97, 3327/2.1=91, 4.8/3317=67, ~3413=65...(24) HD3 PRO 97 - QD1 LEU 396 far 5 100 5 - 4.7-11.9 QD ARG 103 - QD1 LEU 96 far 2 97 3 - 4.9-8.3 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 7.1-11.4 QD ARG 124 - QD1 LEU 396 far 0 96 0 - 8.5-18.7 QD ARG 103 - QD1 LEU 396 far 0 97 0 - 9.5-15.6 HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.4-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 1.7-3.8 2.1/3472=78, 2.9/3464=46, 1.8/3471=36, 3468/2.1=32...(20) HB2 LEU 96 - QD2 LEU 396 far 12 100 13 - 3.6-10.8 QB ALA 117 - QD2 LEU 396 far 7 65 10 - 3.2-11.1 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 5.3-10.4 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 5.3-7.4 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 6.2-11.8 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.4-9.8 HB3 LEU 122 - QD2 LEU 396 far 0 83 0 - 6.9-13.7 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 0.9-3.3 3414=89, 1.8/3413=71, 2728/3472=63, 3325/2.1=53...(25) HD3 PRO 97 - QD2 LEU 396 far 5 100 5 - 3.1-9.7 QD ARG 103 - QD2 LEU 96 far 0 97 0 - 5.7-9.0 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 7.8-11.2 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 8.3-14.0 QD ARG 103 - QD2 LEU 396 far 0 97 0 - 8.4-13.4 QD ARG 124 - QD2 LEU 396 far 0 96 0 - 9.5-16.8 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.7-12.9 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 7 assignments used, quality = 0.98: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.3-2.8 3.0=100 HG12 ILE 100 + HG LEU 96 OK 60 83 73 100 1.8-5.0 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~3471=41...(12) HB2 LEU 96 - HG LEU 396 far 5 95 5 - 4.6-14.5 HG12 ILE 100 - HG LEU 396 far 0 83 0 - 5.9-14.4 QB ALA 63 - HG LEU 396 far 0 99 0 - 7.4-14.9 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.5-12.8 QB ALA 63 - HG LEU 96 far 0 99 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 - HG LEU 96 poor 15 73 20 - 4.4-6.9 QD1 LEU 118 - HG LEU 96 poor 13 99 25 53 4.2-8.8 6.2/3952=25, 6.2/3956=24, 8292/2.1=18 HB3 LEU 96 - HG LEU 396 far 5 100 5 - 4.6-13.1 QD1 LEU 118 - HG LEU 396 far 5 99 5 - 3.4-13.6 QD2 LEU 118 - HG LEU 96 far 2 98 3 - 4.7-10.1 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 4.9-14.6 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 5.5-7.8 QG2 ILE 100 - HG LEU 396 far 0 73 0 - 6.0-12.7 QD1 LEU 93 - HG LEU 396 far 0 97 0 - 6.0-15.5 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.4-11.7 QG1 VAL 88 - HG LEU 396 far 0 89 0 - 8.3-12.4 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 = 0.86: HA LEU 93 + HG LEU 96 OK 86 98 88 100 2.3-6.0 3332/2.1=97, 3260/2.1=59, ~3357=43, ~768=43...(11) HA3 GLY 94 - HG LEU 96 poor 20 65 30 - 4.3-7.8 HA2 GLY 94 - HG LEU 396 poor 9 100 30 30 3.1-17.4 ~1112=9, ~3340=5, ~1181=5, ~1751=5...(8) HA3 GLY 94 - HG LEU 396 poor 7 65 38 29 1.9-17.3 ~1112=9, 455/3361=7, ~1181=5, 3340/2.9=4...(7) HA2 GLY 94 - HG LEU 96 far 5 100 5 - 5.2-8.6 HA LEU 93 - HG LEU 396 far 0 98 0 - 5.8-16.1 HA LEU 62 - HG LEU 96 far 0 83 0 - 6.5-12.3 HA LEU 62 - HG LEU 396 far 0 83 0 - 8.2-13.6 Violated in 2 structures by 0.07 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.5-2.9 3500=90, 656/3503=41, 3501/3591=39, 1752/2.1=38...(34) HA GLN 101 - QD1 LEU 396 far 0 100 0 - 6.2-14.8 Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 93 + QD1 LEU 96 OK 99 100 100 99 1.7-3.3 3261=76, 881/3318=48, 3330/2.1=24, 2.9/3357=23...(16) HA2 GLY 94 - QD1 LEU 396 far 17 100 18 - 2.7-15.4 HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 4.4-7.1 HA LEU 93 - QD1 LEU 396 far 0 100 0 - 4.9-14.8 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.5-9.1 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 8.3-11.7 Violated in 0 structures by 0.00 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 1.4-5.2 4096/1.8=97, 3503/3.1=84, 434/3335=61, ~4090=58...(28) HB2 PRO 58 + HB3 LEU 96 OK 50 71 80 89 3.0-7.1 3324/3317=29, ~8178=29, ~1747=22, ~8181=12...(16) HB2 PRO 58 + HB3 LEU 396 OK 26 71 38 97 3.5-12.0 3.0/8242=80, 3337/1.8=17, 8.9/851=14, ~3341=14...(21) QG GLU 99 - HB3 LEU 96 poor 18 57 63 50 4.8-7.3 8.0/3335=24, 2230/3467=11, 8.4/3316=6, 8.4/3512=5...(8) HG2 GLN 101 - HB3 LEU 396 far 0 99 0 - 6.1-16.1 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 7.3-17.4 QG GLU 99 - HB3 LEU 396 far 0 57 0 - 7.6-13.9 HG2 GLU 114 - HB3 LEU 396 far 0 78 0 - 7.9-19.7 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-3.0 4.8=100 HD3 PRO 97 - HB3 LEU 396 far 2 100 3 - 5.6-12.9 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 6.4-9.5 QD ARG 103 - HB3 LEU 396 far 0 97 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.1-5.4 3331/3317=89, 3339/1.8=88, 3502/3.1=64, 462/3.8=63...(33) HA GLN 101 - HB3 LEU 396 far 0 98 0 - 7.4-16.1 HD3 PRO 109 - HB3 LEU 396 far 0 60 0 - 7.8-20.3 HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.4-12.6 Violated in 1 structures by 0.01 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 12 assignments used, quality = 0.77: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.1-4.1 4.8=100 HD3 PRO 58 + HB3 LEU 396 OK 28 76 38 98 1.8-14.6 8242=73, 843/851=35, 3341/2.8=23, 1751/3.1=17...(27) HA3 GLY 94 - HB3 LEU 396 poor 20 100 20 - 4.0-17.8 HD3 PRO 58 - HB3 LEU 96 far 8 76 10 - 4.9-8.6 HD2 PRO 97 - HB3 LEU 396 far 3 68 5 - 4.0-12.7 HA GLU 113 - HB3 LEU 396 far 0 99 0 - 5.5-17.4 HA VAL 104 - HB3 LEU 396 far 0 100 0 - 5.7-17.0 HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 5.7-7.4 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 6.3-9.3 HA LEU 62 - HB3 LEU 396 far 0 97 0 - 8.5-15.9 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 9.3-12.5 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 2 out of 9 assignments used, quality = 1.00: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.7-4.0 3503/3.1=73, 4096=70, 1194/1198=59, 1.8/4090=58...(28) HB2 PRO 58 + HB2 LEU 396 OK 27 71 43 91 2.6-13.0 ~8242=49, 3.0/914=13, ~3336=12, ~3341=11...(25) HB2 PRO 58 - HB2 LEU 96 poor 17 71 30 82 3.2-7.5 3324/3.1=24, ~8178=24, ~1747=18, 3333/1.8=17...(16) QG GLU 99 - HB2 LEU 96 far 0 57 0 - 5.6-7.7 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 6.9-18.0 HG2 GLN 101 - HB2 LEU 396 far 0 99 0 - 7.0-17.6 HG2 GLU 114 - HB2 LEU 396 far 0 78 0 - 7.5-20.3 QG GLU 99 - HB2 LEU 396 far 0 57 0 - 7.8-15.4 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 8.7-12.4 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 2.9-4.1 4.8=100 HD3 PRO 97 - HB2 LEU 396 far 0 97 0 - 6.1-14.5 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 101 + HB2 LEU 96 OK 96 98 98 100 1.6-5.1 3509=84, 3331/3.1=80, 3335/1.8=71, 3502/3.1=56...(32) HD3 PRO 109 - HB2 LEU 396 far 0 60 0 - 7.0-21.6 HA GLN 101 - HB2 LEU 396 far 0 98 0 - 7.1-17.7 HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 8.8-12.4 Violated in 1 structures by 0.01 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 5.50 A increased from 4.70 A): 1 out of 11 assignments used, quality = 0.99: HA3 GLY 94 + HB2 LEU 96 OK 99 100 100 99 4.5-5.8 455/1198=72, ~1113=41, ~1181=38, 461/3.8=35...(13) HA2 GLY 94 - HB2 LEU 96 poor 20 65 30 - 5.2-6.9 HA3 GLY 94 - HB2 LEU 396 poor 13 100 33 38 4.4-19.1 ~1112=9, 3306/1206=7, ~3330=5, ~1181=5...(10) HA2 GLY 94 - HB2 LEU 396 far 10 65 15 - 5.2-19.3 HA GLU 113 - HB2 LEU 396 far 5 93 5 - 4.2-17.9 HA VAL 104 - HB2 LEU 396 far 2 95 3 - 6.0-18.5 HA VAL 104 - HB2 LEU 96 far 2 95 3 - 6.0-9.6 HA LEU 62 - HB2 LEU 396 far 0 100 0 - 8.5-16.1 HD3 PRO 112 - HB2 LEU 396 far 0 78 0 - 8.8-18.0 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 8.9-11.8 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.3-13.5 Violated in 3 structures by 0.03 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 2 out of 11 assignments used, quality = 0.90: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.4 3.8=100 HD3 PRO 58 + HA LEU 396 OK 31 90 43 81 1.2-13.9 8242/2.8=47, 2.3/3344=10, 1751/4.1=9, 2162/3.0=9...(22) HA3 GLY 94 - HA LEU 396 far 14 97 15 - 2.9-17.1 HD2 PRO 97 - HA LEU 396 far 0 85 0 - 4.7-12.9 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 6.0-7.5 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.0-7.2 HA VAL 104 - HA LEU 396 far 0 100 0 - 6.6-15.8 HA GLU 113 - HA LEU 396 far 0 100 0 - 7.1-17.1 HA LEU 62 - HA LEU 96 far 0 87 0 - 8.2-11.4 HA VAL 104 - HA LEU 96 far 0 100 0 - 8.4-11.0 HA LEU 62 - HA LEU 396 far 0 87 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.1-2.5 3.8=100 HD3 PRO 97 - HA LEU 396 far 0 97 0 - 6.0-12.9 QD ARG 103 - HA LEU 96 far 0 85 0 - 8.4-11.2 QD ARG 103 - HA LEU 396 far 0 85 0 - 9.0-16.9 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 = 0.77: QB TYR 52 + HA LEU 96 OK 77 87 95 94 2.6-3.9 2060/3.7=55, 3382/3.8=50, 2059/5.0=30, 2061/3.8=28...(7) QB TYR 52 - HA LEU 396 far 0 87 0 - 5.7-10.3 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 12 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.3-4.6 3408=100, 3411/3.7=48, 2.3/3345=24, ~3412=22...(8) HG2 PRO 58 + HA LEU 396 OK 32 76 48 88 1.9-13.3 ~8242=48, 2.3/3341=24, ~8254=15, ~3336=12...(17) QG GLU 54 - HA LEU 96 poor 19 83 23 - 4.7-6.8 HB VAL 119 - HA LEU 96 poor 12 93 38 33 4.2-7.3 2.1/1760=28, ~3976=4, 3380/3.8=3 HB VAL 119 - HA LEU 396 far 5 93 5 - 3.8-12.3 HG2 PRO 58 - HA LEU 96 far 4 76 5 - 4.9-7.9 QG GLU 54 - HA LEU 396 far 0 83 0 - 7.2-14.4 HG2 PRO 97 - HA LEU 396 far 0 100 0 - 7.5-14.4 QB GLN 107 - HA LEU 396 far 0 92 0 - 7.9-17.4 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 9.8-12.9 QG GLU 125 - HA LEU 96 far 0 83 0 - 9.9-16.8 QB GLN 107 - HA LEU 96 far 0 92 0 - 9.9-13.7 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 10 assignments used, quality = 0.91: HB3 PRO 97 + HA LEU 96 OK 61 63 100 97 4.8-4.9 2.3/3408=78, 6.0=53, 7.1/931=22, ~3412=19...(9) HB2 GLN 101 + HA LEU 96 OK 50 99 50 100 3.5-6.2 4062/3.7=59, 4060/3.7=52, ~4096=42, 3535/3367=40...(23) HG3 GLN 101 + HA LEU 96 OK 36 97 38 100 3.8-6.7 4092/3.7=64, 4090/3.0=58, ~4096=57, 4101/3.0=44...(17) HB3 PRO 58 + HA LEU 96 OK 29 96 45 68 3.1-7.1 1747/3.7=25, 2140/1760=19, ~3333=12, 3323/3.7=9...(11) HB3 PRO 58 - HA LEU 396 far 17 96 18 - 3.3-10.4 HB3 PRO 97 - HA LEU 396 far 0 63 0 - 5.5-15.6 HG3 GLN 101 - HA LEU 396 far 0 97 0 - 6.8-16.0 QB GLU 99 - HA LEU 96 far 0 89 0 - 7.7-8.8 HB2 GLN 101 - HA LEU 396 far 0 99 0 - 7.7-15.6 QB GLU 99 - HA LEU 396 far 0 89 0 - 9.9-15.9 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 1.2-2.2 2.2/252=82, 240=81, 238/1753=66, 239/2.1=66...(22) QE TYR 52 - QD2 LEU 396 poor 16 100 25 65 3.2-6.6 3.9/2060=47, 240=18, 234/5.5=7, 234/3311=6...(7) 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): 4 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.7-4.3 1189=75, 1186/3.1=72, 3.8/1743=67, 1188/2.1=60...(21) QD PHE 92 + QD2 LEU 96 OK 57 95 60 100 3.2-5.7 2.2/3349=70, 148/2.1=54, ~165=50, ~3354=44...(17) HE22 GLN 59 + QD2 LEU 396 OK 35 89 48 82 2.0-11.7 ~851=29, ~849=21, 3362/3.1=13, 3360/2.1=13...(21) H LEU 96 + QD2 LEU 396 OK 23 100 48 49 2.1-10.6 3.6/3311=17, 1189=17, 4.6/1112=7, 3.8/910=5...(11) HE22 GLN 59 - QD2 LEU 96 far 4 89 5 - 4.4-7.3 QD PHE 92 - QD2 LEU 396 far 2 95 3 - 4.8-9.0 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 - 8.2-11.6 HE22 GLN 64 + QD2 LEU 396 far 0 73 0 - 9.5-15.5 Violated in 20 structures by 4.95 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.95: QE PHE 92 + QD2 LEU 96 OK 95 100 95 100 1.7-4.3 167=93, 165/2.1=82, 163/3949=59, 2.2/183=47...(21) QE PHE 92 - QD2 LEU 396 far 5 100 5 - 3.5-7.4 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.0-8.4 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 5.4-9.0 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 7.2-11.0 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 7.7-12.7 Violated in 1 structures by 0.00 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 1.6-5.9 1198/3.1=86, 1202=65, 1201/2.1=62, 3.5/3505=58...(23) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 4.0-5.7 1113/2.1=81, 1112=72, 1111/5.7=64, 4.6/1189=55...(19) HE21 GLN 59 + QD2 LEU 396 OK 51 98 53 98 1.4-11.0 851/3.1=64, 847/2060=47, 849/3.1=46, 3361/2.1=22...(18) H GLY 57 + QD2 LEU 96 OK 45 97 58 81 4.9-7.7 400/240=53, 7.1/8178=20, 4.8/8181=18, 3428/3413=17...(6) HE21 GLN 101 + QD2 LEU 396 OK 43 99 48 91 2.1-12.9 58/240=50, 1202=26, 1201/2.1=22, ~1209=18...(17) H ALA 95 + QD2 LEU 396 OK 37 95 48 83 3.3-11.2 1114/2060=39, 2.9/3311=30, 1112=22, 1114/2060=18...(12) HE21 GLN 59 + QD2 LEU 96 OK 32 98 43 78 4.9-6.7 847/8179=61, 843/1751=15, 165/3352=14, 848/8178=13...(6) H GLY 57 - QD2 LEU 396 poor 16 97 35 47 5.0-11.9 4.8/1751=16, 400/240=12, 3428/3413=10, 4.8/931=7...(9) H LEU 122 - QD2 LEU 396 far 4 87 5 - 5.0-13.1 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.3-8.3 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 7.3-10.6 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 8.5-14.4 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 = 0.82: H VAL 119 + QD2 LEU 96 OK 82 99 83 100 3.4-5.5 3969/3949=98, 1315=98, 1314/2.1=91, 3.9/1753=88...(9) H VAL 119 - QD2 LEU 396 far 10 99 10 - 1.0-10.1 H GLN 91 - QD2 LEU 396 far 2 99 3 - 5.9-15.2 H GLN 91 - QD2 LEU 96 far 0 99 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 4 out of 9 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 2.0-5.1 1141=84, 1140/2.1=83, 3489/3472=76, 2.9/1752=74...(24) H GLN 59 + QD2 LEU 96 OK 67 100 78 87 3.1-5.6 841/1753=44, 3.9/8178=36, 133/3349=24, 834/8181=19...(14) H ALA 116 + QD2 LEU 96 OK 41 92 50 88 2.8-7.4 ~8140=50, 964/167=47, 980/1753=22, 3358/2.1=22...(7) H GLN 59 + QD2 LEU 396 OK 38 100 53 72 3.0-9.7 834/1751=16, 841/1753=15, 133/167=12, 3365/3.1=12...(16) H ALA 116 - QD2 LEU 396 far 7 92 8 - 3.5-9.8 H GLN 101 - QD2 LEU 396 far 0 99 0 - 6.4-12.4 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.0-11.6 H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.2-17.0 H LEU 89 - QD2 LEU 396 far 0 89 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 4.63 A increased from 3.70 A): 3 out of 9 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 1.8-4.1 2.2/165=89, 148=86, 3289/3318=64, 3.8/182=58...(28) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 1.7-3.9 1188=90, 3.8/3317=80, 1186/3.1=79, 1185/2.1=67...(18) HE22 GLN 59 + QD1 LEU 396 OK 38 98 43 92 1.4-13.7 ~851=35, ~849=26, 3360/2.1=15, 3362/3.1=15...(22) HE22 GLN 59 - QD1 LEU 96 far 12 98 13 - 4.9-8.9 QD PHE 92 - QD1 LEU 396 far 5 100 5 - 5.0-10.1 H LEU 96 - QD1 LEU 396 far 5 96 5 - 1.3-12.9 HE22 GLN 107 - QD1 LEU 96 far 2 76 3 - 5.1-7.9 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 5.9-16.7 H PHE 50 - QD1 LEU 96 far 0 63 0 - 6.7-12.7 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 1.5-3.6 165=96, 3349/2.1=74, 2.2/182=71, 2.2/148=61...(27) QE PHE 92 - QD1 LEU 396 far 5 97 5 - 3.5-9.2 QD PHE 50 - QD1 LEU 96 far 2 93 3 - 4.8-8.9 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 5.5-10.2 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 8.5-11.1 HD2 HIS 51 - QD1 LEU 396 far 0 100 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 5.07 A increased from 4.77 A): 4 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 3.2-5.1 1198/3.1=78, 3.5/3503=73, 1201=69, 3.5/4092=67...(23) H ALA 95 + QD1 LEU 96 OK 97 100 98 100 3.0-5.0 1113=77, 1111/5.7=57, 4.6/1188=55, 1112/2.1=52...(23) HE21 GLN 59 + QD1 LEU 396 OK 48 100 50 95 1.3-12.8 851/3.1=58, 849/3.1=43, 3361/2.1=19, 1.7/3353=15...(17) HE21 GLN 101 + QD1 LEU 396 OK 36 100 40 89 2.9-14.9 1199/1679=46, 58/239=33, 1201=25, 1.7/1209=20...(11) H ALA 95 - QD1 LEU 396 far 17 100 18 - 3.7-13.1 HE21 GLN 59 - QD1 LEU 96 far 10 100 10 - 5.0-8.7 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.7-8.5 H LEU 122 - QD1 LEU 396 far 0 68 0 - 6.8-15.1 H GLY 57 - QD1 LEU 396 far 0 100 0 - 6.9-14.1 H GLY 57 - QD1 LEU 96 far 0 100 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.91: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 4.1-4.9 3.2/3591=92, 725=79, 4.0/3589=69, 738/3331=58...(11) H ALA 115 + QD1 LEU 96 OK 30 100 33 91 4.4-7.6 2.9/1679=67, 3293/3318=42, 1285/8140=40, 630/3358=15 H ALA 115 - QD1 LEU 396 far 5 100 5 - 3.0-13.3 H GLY 121 - QD1 LEU 396 far 2 87 3 - 5.3-14.9 H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.3-8.2 H VAL 104 - QD1 LEU 396 far 0 87 0 - 8.2-16.0 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.50 A increased from 5.02 A): 1 out of 5 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 3.7-5.2 2.9/3332=98, 768=83, 3294/3318=81, 440/148=67...(19) H LEU 93 - QD1 LEU 396 far 5 97 5 - 5.4-14.5 H LEU 62 - QD1 LEU 96 far 2 100 3 - 5.8-8.0 H LEU 62 - QD1 LEU 396 far 0 100 0 - 6.9-11.3 H GLN 64 - QD1 LEU 96 far 0 100 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 5.02 A increased from 4.72 A): 4 out of 8 assignments used, quality = 1.00: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.1-4.9 1140=99, 2.9/3331=89, 1141/2.1=68, 454/234=67...(24) H ALA 116 + QD1 LEU 96 OK 67 92 75 97 2.9-6.0 2.9/8140=63, 3.6/1679=62, 964/165=48, 965/148=24...(12) H GLN 59 + QD1 LEU 96 OK 37 100 43 87 3.5-7.1 840/8140=40, 841/1754=38, 133/165=24, 3.9/3324=24...(10) H GLN 59 + QD1 LEU 396 OK 30 100 38 80 3.1-11.4 840/8140=17, 841/1754=13, 133/165=12, 840/8140=12...(20) H ALA 116 - QD1 LEU 396 poor 16 92 38 48 1.4-11.0 2.9/8140=27, 482/1209=8, 964/165=6, 481/1201=6...(8) H GLN 101 - QD1 LEU 396 far 0 99 0 - 6.4-14.9 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.0-9.8 H LEU 89 - QD1 LEU 396 far 0 89 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.32 A increased from 5.01 A): 1 out of 4 assignments used, quality = 0.98: H GLN 105 + QD1 LEU 96 OK 98 98 100 100 4.4-5.3 1220=97, 1219/3591=94, 4.4/3589=71, 637/725=68...(7) H GLU 60 - QD1 LEU 396 far 15 97 15 - 5.4-12.9 H GLU 60 - QD1 LEU 96 far 0 97 0 - 6.2-9.0 H GLN 105 - QD1 LEU 396 far 0 98 0 - 8.8-17.3 Violated in 1 structures by 0.00 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.07 A increased from 3.83 A): 3 out of 9 assignments used, quality = 0.94: H LEU 96 + HG LEU 96 OK 85 96 90 99 1.5-4.0 1185=72, 1186/3.0=68, 1188/2.1=54, 1189/2.1=52...(9) QD PHE 92 + HG LEU 96 OK 47 100 48 98 2.9-6.8 148/2.1=53, ~165=47, ~3349=42, ~167=41...(12) HE22 GLN 59 + HG LEU 396 OK 28 98 38 75 1.7-15.5 ~851=28, ~849=21, 1.7/3361=13, 3362/2.9=12...(13) QD PHE 92 - HG LEU 396 far 5 100 5 - 4.3-10.6 H LEU 96 - HG LEU 396 far 5 96 5 - 2.7-13.4 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 5.7-10.5 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 6.9-11.3 HE22 GLN 107 - HG LEU 396 far 0 76 0 - 7.4-18.2 H PHE 50 - HG LEU 96 far 0 63 0 - 8.3-15.1 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 4 out of 12 assignments used, quality = 0.93: HE21 GLN 101 + HG LEU 96 OK 64 99 65 99 2.1-6.1 1198/3.0=77, 1201/2.1=53, 1202/2.1=46, ~1209=36...(10) H ALA 95 + HG LEU 96 OK 54 95 58 99 3.3-6.8 1113/2.1=69, 4.6/1185=49, 1112/2.1=47, 1111/6.8=37...(10) HE21 GLN 59 + HG LEU 396 OK 46 98 53 90 1.7-14.6 851/2.9=56, 849/2.9=42, 1.7/3360=17, ~3362=13...(10) HE21 GLN 101 + HG LEU 396 OK 21 99 35 62 3.7-16.2 1201/2.1=19, 1202/2.1=19, ~1208=15, ~1209=15...(8) H ALA 95 - HG LEU 396 far 2 95 3 - 5.0-14.4 H GLY 57 - HG LEU 396 far 0 97 0 - 6.0-15.6 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 6.3-9.8 H LEU 122 - HG LEU 96 far 0 87 0 - 6.8-10.8 H GLY 57 - HG LEU 96 far 0 97 0 - 7.0-9.9 H LEU 122 - HG LEU 396 far 0 87 0 - 8.4-17.9 HE21 GLN 64 - HG LEU 96 far 0 71 0 - 9.2-14.2 HE21 GLN 64 - HG LEU 396 far 0 71 0 - 9.5-18.0 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.0-4.0 3.8=100 HE22 GLN 59 + HB3 LEU 396 OK 29 89 38 87 3.0-16.7 1.7/851=46, ~849=31, 866/8242=20, 3363/1.8=15...(12) QD PHE 92 - HB3 LEU 96 far 12 95 13 - 3.0-7.4 H LEU 96 - HB3 LEU 396 far 5 100 5 - 4.6-13.9 QD PHE 92 - HB3 LEU 396 far 0 95 0 - 5.8-12.0 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 6.3-11.6 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 28 89 38 83 2.3-17.7 1.7/849=39, ~851=38, 3362/1.8=16, 3360/2.9=11...(13) QD PHE 92 + HB2 LEU 96 OK 27 95 30 96 3.1-6.6 148/3.1=47, ~165=38, ~3349=35, ~167=35...(10) H LEU 96 - HB2 LEU 396 far 5 100 5 - 4.2-15.1 QD PHE 92 - HB2 LEU 396 far 5 95 5 - 4.1-12.9 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 6.1-12.3 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 3 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 1.8-3.9 1198=93, 3.5/4096=55, 3.5/4090=50, 475/3339=50...(16) H ALA 95 + HB2 LEU 96 OK 99 100 100 100 3.4-5.3 1113/3.1=66, 1111/5.7=58, 3.4/3340=51, 445/3.8=48...(12) HE21 GLN 59 + HB2 LEU 396 OK 41 100 43 97 2.1-16.8 851/1.8=71, 849=54, 1.7/3363=17, 3361/2.9=17...(15) HE21 GLN 101 - HB2 LEU 396 far 2 100 3 - 5.5-18.1 H GLY 57 - HB2 LEU 396 far 0 100 0 - 5.9-17.6 H ALA 95 - HB2 LEU 396 far 0 100 0 - 7.1-16.5 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 7.4-11.7 H GLY 57 - HB2 LEU 96 far 0 100 0 - 7.6-9.8 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.1-10.9 H LEU 122 - HB2 LEU 396 far 0 68 0 - 8.6-19.4 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 = 0.93: H GLN 101 + HB2 LEU 96 OK 91 98 93 100 2.9-6.2 2.9/3339=82, 1140/3.1=76, 1141/3.1=69, ~3335=58...(16) H GLN 59 + HB2 LEU 396 OK 28 90 43 73 1.3-15.3 165/849=31, 3367/2.8=15, 3.9/3337=14, 5.6/914=11...(14) H ALA 116 - HB2 LEU 396 poor 8 100 20 40 3.6-15.3 ~8140=19, 481/1198=11, 482/1206=8, 3358/3.1=4...(6) H GLN 59 - HB2 LEU 96 far 5 90 5 - 5.5-10.2 H ALA 116 - HB2 LEU 96 far 0 100 0 - 6.3-10.1 H GLN 101 - HB2 LEU 396 far 0 98 0 - 8.7-17.9 Violated in 1 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 2.4-2.9 3.0=100 HE22 GLN 59 - HA LEU 396 far 11 89 13 - 2.2-15.7 H LEU 96 - HA LEU 396 lone 3 100 28 12 4.0-13.4 1189/4.1=9, 3427/3.8=2 QD PHE 92 - HA LEU 96 far 2 95 3 - 4.8-7.4 QD PHE 92 - HA LEU 396 far 0 95 0 - 5.7-11.2 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 7.4-10.9 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.50 A increased from 5.32 A): 1 out of 6 assignments used, quality = 0.69: H GLN 101 + HA LEU 96 OK 69 89 78 100 4.6-6.5 1140/3.7=63, 1141/3.7=57, ~462=48, ~3339=48...(13) H GLN 59 - HA LEU 396 poor 18 73 43 58 2.9-13.8 2164/3341=17, 3365/2.8=15, 5.0/3344=13, 5.0/984=8...(10) H ALA 116 - HA LEU 396 far 5 99 5 - 5.4-14.6 H GLN 59 - HA LEU 96 far 0 73 0 - 6.2-8.3 H ALA 116 - HA LEU 96 far 0 99 0 - 7.1-10.1 H GLN 101 - HA LEU 396 far 0 89 0 - 7.8-15.8 Violated in 1 structures by 0.05 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 poor 20 98 20 - 5.4-13.6 H ALA 117 + HA LEU 396 far 8 83 10 - 4.2-16.0 H ALA 61 + HA LEU 96 far 5 98 5 - 6.0-7.5 H GLY 94 + HA LEU 396 far 2 100 3 - 5.8-16.8 H GLY 94 + HA LEU 96 far 2 100 3 - 6.0-7.7 H ARG 123 + HA LEU 396 far 2 73 3 - 6.1-18.3 H ARG 123 + HA LEU 96 far 0 73 0 - 7.2-11.6 H ALA 117 + HA LEU 96 far 0 83 0 - 8.4-10.6 Violated in 4 structures by 0.04 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 7 assignments used, quality = 0.00: H LEU 62 + HA LEU 96 far 0 97 0 - 6.8-9.1 H ALA 102 + HA LEU 96 far 0 65 0 - 6.8-9.0 H LEU 62 + HA LEU 396 far 0 97 0 - 7.2-14.3 H LEU 93 + HA LEU 96 far 0 71 0 - 7.2-9.1 H LEU 93 + HA LEU 396 far 0 71 0 - 7.7-15.9 H GLN 64 + HA LEU 96 far 0 83 0 - 9.6-12.1 H ALA 102 + HA LEU 396 far 0 65 0 - 9.8-18.2 Violated in 20 structures by 0.61 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 - 6.6-19.8 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 - 7.5-18.5 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 5 100 5 - 4.2-15.3 QD ARG 103 - HB3 PRO 397 far 0 95 0 - 4.7-18.1 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 8.1-11.2 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 8.9-17.3 QD ARG 124 - HB3 PRO 397 far 0 97 0 - 9.1-21.4 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 10 assignments used, quality = 0.99: HB3 LEU 96 + HD3 PRO 97 OK 89 90 100 99 1.8-3.0 3.1/3327=47, 4.8=43, 3.1/3325=36, 3412/1.8=30...(20) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.3-2.3 2728=73, 2731/1.8=50, 2.1/3478=38, 3.0/1614=37...(27) QG2 ILE 100 + HD3 PRO 97 OK 62 100 63 100 2.6-5.0 1616/1.8=59, 3.0/2728=59, 1614=57, 3.2/3478=33...(27) QD1 ILE 100 - HD3 PRO 397 far 4 73 5 - 3.2-9.6 QD1 LEU 118 - HD3 PRO 397 far 3 63 5 - 3.5-13.2 QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 4.7-14.9 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 5.4-10.9 HB3 LEU 96 - HD3 PRO 397 far 0 90 0 - 5.6-12.9 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 6.6-10.2 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.62 A increased from 4.35 A): 1 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.4-4.7 3481=93, 2.1/2731=89, 3386/2.3=83, ~2728=71...(26) HG12 ILE 100 - HD2 PRO 397 far 5 100 5 - 4.0-13.2 HB3 LEU 122 - HD2 PRO 397 far 0 98 0 - 5.5-17.1 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 7.6-13.4 QB ALA 63 - HD2 PRO 397 far 0 60 0 - 9.2-16.5 Violated in 1 structures by 0.00 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 3.2-4.4 4.8=100 QD1 LEU 96 - HD3 PRO 397 far 5 100 5 - 4.7-11.9 Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 7 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.7-3.0 2.1/2728=91, 3386/2.3=78, 3375/1.8=69, 1.8/3478=63...(25) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 2.9-4.1 4.8=75, 3.1/3327=67, 3.1/3325=53, 1186/4.8=50...(20) HG12 ILE 100 - HD3 PRO 397 far 0 99 0 - 5.6-13.3 HB3 LEU 122 - HD3 PRO 397 far 0 100 0 - 6.0-17.0 HB2 LEU 96 - HD3 PRO 397 far 0 65 0 - 6.1-14.5 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 6.7-11.9 QB ALA 63 - HD3 PRO 397 far 0 78 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 5.28 A increased from 4.23 A): 1 out of 8 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 4.0-5.1 631/2728=94, 3459=77, 2.9/3478=76, ~1616=76...(24) HB ILE 100 - HD3 PRO 397 far 5 100 5 - 5.1-13.4 HG2 ARG 123 - HD3 PRO 97 far 2 100 3 - 5.2-9.6 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 6.7-9.2 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.2-10.1 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 7.7-15.8 HG2 ARG 103 - HD3 PRO 397 far 0 90 0 - 9.7-18.0 HB3 ARG 124 - HD3 PRO 97 far 0 87 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 3 out of 14 assignments used, quality = 0.95: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB3 PRO 58 + HD3 PRO 97 OK 24 97 38 67 3.0-7.5 245/241=41, 8178/3327=20, 2173/228=17, 2141/1.8=7...(6) HB2 GLN 101 + HD3 PRO 97 OK 23 63 48 78 3.4-5.5 2725/2728=20, 4062/3325=19, 4060/3327=18, 6.4/3378=17...(11) QB GLN 59 - HD3 PRO 397 far 2 71 3 - 4.4-14.7 HG3 PRO 97 - HD3 PRO 397 far 0 92 0 - 5.4-13.4 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 5.5-20.4 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 5.5-10.5 HB2 GLN 101 - HD3 PRO 397 far 0 63 0 - 6.6-15.9 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 7.2-11.0 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.4-8.2 QB GLU 114 - HD3 PRO 397 far 0 60 0 - 8.1-16.9 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 8.2-16.7 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 9.1-11.0 HG2 PRO 109 - HD3 PRO 397 far 0 81 0 - 9.7-18.7 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 2.3-2.7 2.3=100 QG GLU 54 + HD3 PRO 97 OK 21 87 35 70 4.0-5.6 2190/228=35, 2191/3421=26, 7.8/3382=13, 2188/1.8=9...(11) HB VAL 119 - HD3 PRO 97 lone 6 96 35 19 3.3-6.7 2726/2728=16, 3344/3.8=3 HG2 PRO 58 - HD3 PRO 397 far 6 81 8 - 3.5-13.2 HB VAL 119 - HD3 PRO 397 far 5 96 5 - 3.3-11.8 HG2 PRO 58 - HD3 PRO 97 far 2 81 3 - 4.6-9.0 HG2 PRO 97 - HD3 PRO 397 far 0 100 0 - 6.8-14.2 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 7.3-13.8 QB GLN 107 - HD3 PRO 397 far 0 89 0 - 7.5-16.5 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 8.0-15.0 QG GLU 125 - HD3 PRO 397 far 0 78 0 - 8.6-19.3 QB GLN 107 - HD3 PRO 97 far 0 89 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 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 - 5.9-16.1 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.50 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.80: QB TYR 52 + HD3 PRO 97 OK 80 89 90 100 4.3-5.6 2.1/241=95, 3.9/228=74, ~3426=71, 3343/3.8=71...(14) QB TYR 52 - HD3 PRO 397 far 0 89 0 - 7.4-11.1 Violated in 2 structures by 0.01 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 2.1-2.5 3.8=100 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 6.0-12.9 HA GLU 114 - HD3 PRO 397 far 0 60 0 - 8.4-18.8 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 0 100 0 - 5.1-16.7 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 = 0.99: QG2 ILE 100 + HG2 PRO 97 OK 90 100 90 100 1.5-4.5 1616/2.3=52, 3.2/3386=45, 1614/2.3=41, 3.0/2726=40...(28) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.5-3.3 2.1/3386=56, 2726=51, 2728/2.3=50, 2731/2.3=44...(25) HB3 LEU 96 + HG2 PRO 97 OK 46 90 53 97 3.8-5.7 3.0/3408=37, 3.1/3411=26, 3412/2.3=26, 3374/2.3=25...(19) QD1 ILE 100 - HG2 PRO 397 far 4 73 5 - 3.3-10.5 QD1 LEU 118 - HG2 PRO 397 far 2 63 3 - 4.1-14.2 QG2 ILE 100 - HG2 PRO 397 far 0 100 0 - 4.3-11.2 QD2 LEU 118 - HG2 PRO 397 far 0 97 0 - 4.8-15.7 HB3 LEU 96 - HG2 PRO 397 far 0 90 0 - 6.2-14.3 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 7.5-11.9 QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.2-3.6 2.1/2726=59, 3375/2.3=54, ~2728=48, ~2731=44...(26) HB3 LEU 122 - HG2 PRO 397 far 2 100 3 - 4.4-17.0 HB2 LEU 96 - HG2 PRO 97 far 2 65 3 - 4.4-6.3 HG12 ILE 100 - HG2 PRO 397 far 0 99 0 - 5.7-14.4 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 6.7-11.3 HB2 LEU 96 - HG2 PRO 397 far 0 65 0 - 7.3-16.0 Violated in 1 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 11 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 - 4.1-21.5 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 4.9-9.3 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 5.6-7.6 HG3 PRO 97 - HG2 PRO 397 far 0 98 0 - 6.5-14.4 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 6.5-16.0 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 7.5-11.9 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 8.5-12.7 QB GLU 114 - HG2 PRO 397 far 0 76 0 - 9.0-18.0 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 9.1-16.8 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 0 100 0 - 6.7-17.1 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 6.0-8.8 QD ARG 103 - HG2 PRO 397 far 0 95 0 - 6.8-16.8 HD3 PRO 97 - HG2 PRO 397 far 0 100 0 - 6.8-14.2 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 8.7-14.8 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 13 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 - HB2 PRO 97 poor 9 87 53 20 2.6-5.7 3380/3.0=7, 2188/3.0=5, 1119/2.3=4, 2189/1.8=3...(6) QG GLU 54 - HB2 PRO 397 far 0 87 0 - 4.9-16.4 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 5.3-10.3 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 5.4-14.5 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 5.6-16.3 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 5.8-15.6 QG GLU 125 - HB2 PRO 397 far 0 78 0 - 5.9-17.6 QB GLN 107 - HB2 PRO 397 far 0 89 0 - 6.6-18.8 HG2 PRO 97 - HB2 PRO 397 far 0 100 0 - 6.7-17.1 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 8.2-12.8 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 9.2-20.8 HB2 PRO 126 - HB2 PRO 397 far 0 57 0 - 9.9-23.4 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 2 98 3 - 3.3-4.1 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 3.7-7.5 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 4.3-15.4 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.6-5.3 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.7-7.7 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 7.0-16.9 QB GLU 99 - HB2 PRO 397 far 0 98 0 - 7.0-17.2 HB3 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.5-18.5 HB2 GLU 125 - HB2 PRO 397 far 0 78 0 - 7.5-20.0 HG3 GLN 101 - HB2 PRO 397 far 0 90 0 - 7.5-19.4 HB2 GLN 101 - HB2 PRO 397 far 0 83 0 - 7.8-19.0 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 10 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.3-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 3.6-5.1 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 5.0-23.5 HG3 PRO 97 - HB2 PRO 397 far 0 98 0 - 6.6-16.4 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 6.7-11.4 QB GLN 59 - HB2 PRO 397 far 0 85 0 - 8.0-17.7 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 8.0-13.7 QG PRO 126 - HB2 PRO 397 far 0 76 0 - 8.8-20.2 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.0-17.3 QB GLN 105 - HB2 PRO 397 far 0 100 0 - 9.2-20.9 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 7 assignments used, quality = 0.00: HB ILE 100 + HB2 PRO 397 far 4 87 5 - 2.4-15.9 HB3 GLU 53 + HB2 PRO 97 far 0 99 0 - 5.2-11.4 HB ILE 100 + HB2 PRO 97 far 0 87 0 - 5.4-6.7 HG2 ARG 123 + HB2 PRO 97 far 0 71 0 - 5.4-11.9 HG2 ARG 123 + HB2 PRO 397 far 0 71 0 - 5.8-17.8 HB3 ARG 124 + HB2 PRO 97 far 0 100 0 - 9.5-15.1 HB3 ARG 124 + HB2 PRO 397 far 0 100 0 - 9.7-22.5 Violated in 18 structures by 1.42 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.7-8.9 QB ALA 95 + HB2 PRO 397 far 0 93 0 - 8.6-14.2 Violated in 20 structures by 3.30 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 2.5-3.9 2.1/2727=67, ~3386=63, 3478/3.0=62, 233/3416=56...(25) HG13 ILE 100 - HB2 PRO 397 far 5 100 5 - 4.9-16.2 Violated in 0 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.95 A increased from 4.17 A): 2 out of 10 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 2.6-4.8 2727=92, 2728/3.0=91, 2731/3.0=84, 2.1/3395=80...(24) QG2 ILE 100 + HB2 PRO 97 OK 86 89 98 100 3.4-5.4 1616/3.0=72, 3.2/3395=68, 2.1/3458=67, 3.0/2727=63...(28) QD1 ILE 100 - HB2 PRO 397 far 7 100 8 - 3.1-12.0 QQG VAL 104 - HB2 PRO 397 far 5 97 5 - 3.8-13.8 QD1 LEU 122 - HB2 PRO 397 far 5 93 5 - 1.5-13.9 QD2 LEU 122 - HB2 PRO 397 far 5 92 5 - 3.4-14.1 QG2 ILE 100 - HB2 PRO 397 far 4 89 5 - 2.7-12.5 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 5.9-10.5 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.2-7.4 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 6.5-9.3 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 397 far 5 95 5 - 4.7-18.8 HD3 PRO 97 - HB2 PRO 397 far 0 100 0 - 5.9-16.1 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 6.6-9.8 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 9.0-21.7 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 9.2-16.2 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 13 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 83 90 100 92 1.7-2.5 3.8=82, 3399/1.8=31, ~3403=14, 3445/6.5=13 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 4.6-7.5 HA GLU 54 - HB2 PRO 397 far 0 96 0 - 4.7-16.6 HA VAL 104 - HB2 PRO 397 far 0 78 0 - 4.8-18.2 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 5.5-16.6 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 6.7-20.8 HD2 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.4-16.2 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 7.8-11.7 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 8.2-18.9 HD2 PRO 126 - HB2 PRO 397 far 0 100 0 - 9.2-21.0 HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 9.3-18.1 QA GLY 128 - HB2 PRO 397 far 0 85 0 - 9.6-22.8 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 11 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 2.5-2.9 3.8=90, 3398/1.8=35, ~3403=15, 3445/6.5=14...(6) HA GLU 54 - HB3 PRO 97 poor 10 96 30 36 3.7-7.2 2183/232=13, 3404/2.3=6, ~719=3, ~711=3...(10) HA GLU 54 - HB3 PRO 397 far 7 96 8 - 3.6-15.5 HA VAL 104 - HB3 PRO 397 far 0 78 0 - 5.1-17.3 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 5.3-15.8 HD2 PRO 97 - HB3 PRO 397 far 0 100 0 - 5.6-15.7 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 6.2-20.3 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 8.0-10.6 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 8.9-19.5 HD2 PRO 126 - HB3 PRO 397 far 0 100 0 - 9.2-22.0 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 97 - HB3 PRO 397 far 0 100 0 - 6.0-19.2 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HG3 PRO 98 far 15 99 15 - 3.6-5.1 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 5.0-23.5 HB2 PRO 97 - HG3 PRO 397 far 0 100 0 - 6.6-16.4 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 13 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 103 - HG3 PRO 398 far 5 97 5 - 2.7-22.4 HD3 PRO 97 - HG3 PRO 397 far 0 100 0 - 5.4-13.4 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 5.5-20.4 QD ARG 103 - HG3 PRO 397 far 0 99 0 - 6.4-17.1 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 6.4-11.5 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 6.6-10.3 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.4-8.2 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 7.5-13.1 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 7.6-25.4 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 7.7-15.5 QD ARG 124 - HG3 PRO 397 far 0 89 0 - 9.3-19.7 HD3 PRO 97 - HG2 PRO 409 far 0 99 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 90 98 100 92 4.4-4.7 4.6=79, 1190/5.0=30, ~3398=22, ~3399=21 HA PRO 97 - HG3 PRO 397 far 10 100 10 - 4.1-17.2 HA PRO 97 - HG3 PRO 398 far 0 98 0 - 6.9-24.2 HA PRO 97 - HG2 PRO 409 far 0 99 0 - 9.2-20.5 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 31 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 HA GLU 54 - HG3 PRO 97 poor 16 96 58 28 2.6-5.9 2184/3432=13, ~719=3, ~711=3, ~3380=3...(8) HA GLU 54 - HG3 PRO 398 far 5 93 5 - 2.7-20.5 HA VAL 104 - HG3 PRO 398 far 0 75 0 - 4.1-22.0 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 4.2-4.6 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 4.4-22.2 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.6-5.0 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 4.7-14.0 HD3 PRO 98 - HG3 PRO 397 far 0 90 0 - 4.7-18.3 HA GLU 113 - HG2 PRO 409 far 0 79 0 - 4.7-17.8 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 5.3-20.6 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 5.6-9.4 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 5.6-8.2 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 5.7-14.1 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 6.2-24.1 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.2-8.1 HD3 PRO 98 - HG3 PRO 398 far 0 87 0 - 6.4-25.3 HD2 PRO 97 - HG3 PRO 397 far 0 100 0 - 6.5-13.7 HA VAL 104 - HG3 PRO 397 far 0 78 0 - 6.8-17.8 HD3 PRO 58 - HG3 PRO 398 far 0 98 0 - 7.1-21.1 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.4-7.9 HD2 PRO 126 - HG3 PRO 98 far 0 98 0 - 7.8-19.8 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.1-9.5 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 8.3-12.6 HA2 GLY 110 - HG2 PRO 409 far 0 99 0 - 8.5-27.1 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 8.8-24.2 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 9.0-11.3 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 9.1-18.6 HD3 PRO 112 - HG2 PRO 409 far 0 93 0 - 9.6-21.0 HD2 PRO 126 - HG3 PRO 397 far 0 100 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.63 A increased from 3.22 A): 4 out of 27 assignments used, quality = 0.99: QG2 ILE 100 + HG3 PRO 97 OK 87 100 88 100 2.5-4.4 1616/2.3=55, 1614/2.3=43, 4.0/3418=34, 3385/1.8=32...(28) QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 100 1.6-3.6 2728/2.3=52, 2731/2.3=45, 2726/1.8=42, ~3386=39...(24) QD2 LEU 118 + HG2 PRO 109 OK 49 95 53 99 3.0-5.7 3689/2.3=51, 3939/2.3=42, 3685/2.3=40, ~3940=37...(18) QD1 LEU 118 + HG2 PRO 109 OK 36 61 60 98 1.8-5.1 3940/2.3=40, 3689/2.3=30, ~3939=29, 3681/1.8=28...(19) QG2 ILE 100 - HG3 PRO 398 poor 6 98 25 23 2.8-16.1 3449/3.8=23 QD1 ILE 100 - HG3 PRO 398 far 5 70 8 - 3.9-15.7 QG2 ILE 100 - HG3 PRO 397 far 5 100 5 - 3.5-10.3 QD1 ILE 100 - HG3 PRO 397 far 4 73 5 - 1.9-9.8 HB3 LEU 96 - HG3 PRO 97 far 2 90 3 - 4.1-5.2 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 4.7-8.4 QD1 LEU 118 - HG3 PRO 398 far 0 60 0 - 4.9-19.2 HB3 LEU 96 - HG3 PRO 397 far 0 90 0 - 5.2-13.5 QD1 LEU 118 - HG3 PRO 397 far 0 63 0 - 5.3-13.8 QD2 LEU 118 - HG2 PRO 409 far 0 95 0 - 5.8-19.3 QD2 LEU 118 - HG3 PRO 397 far 0 97 0 - 6.2-15.5 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 6.3-8.6 QD2 LEU 118 - HG3 PRO 398 far 0 94 0 - 6.8-21.2 HB3 LEU 96 - HG2 PRO 409 far 0 89 0 - 6.9-18.8 QD1 LEU 118 - HG2 PRO 409 far 0 61 0 - 7.1-20.0 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 7.3-20.3 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 8.0-9.7 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.2-9.8 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 8.5-10.6 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 8.7-11.3 QD2 LEU 86 - HG2 PRO 409 far 0 92 0 - 9.1-19.9 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 9.4-12.4 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 9.5-12.4 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 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 97 far 6 85 8 - 3.1-6.0 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 3.9-4.9 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 4.9-14.9 HD3 PRO 98 - HG2 PRO 397 far 0 76 0 - 5.8-18.8 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 5.8-10.2 HA VAL 104 - HG2 PRO 397 far 0 92 0 - 6.1-17.3 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 6.2-15.5 HD2 PRO 97 - HG2 PRO 397 far 0 99 0 - 6.4-14.2 HA3 GLY 94 - HG2 PRO 397 far 0 73 0 - 7.0-19.8 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 8.7-17.2 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.7-10.8 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 8.7-11.2 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 8.8-17.3 HA GLU 113 - HG2 PRO 397 far 0 93 0 - 9.5-19.3 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 4.3-4.6 3344=66, 3.7/3411=46, 3345/2.3=23, ~3412=21...(8) HD2 PRO 58 - HG2 PRO 97 poor 14 68 20 - 4.1-9.1 HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 5.7-13.3 HA LEU 96 - HG2 PRO 397 far 0 100 0 - 7.5-14.4 HA GLU 114 - HG2 PRO 397 far 0 78 0 - 9.7-20.1 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 3.9-4.0 3.8=100 HA PRO 97 - HG2 PRO 397 far 0 100 0 - 5.3-17.8 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 2.1-5.5 3327/2.3=97, 3413/2.3=96, 1748/1.8=84, ~3325=64...(18) QD2 LEU 96 - HG3 PRO 98 far 17 97 18 - 5.3-9.8 QD2 LEU 96 - HG3 PRO 397 far 5 99 5 - 4.1-10.2 QD2 LEU 96 - HG3 PRO 398 far 0 97 0 - 6.8-15.8 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 7.1-10.6 QD2 LEU 96 - HG2 PRO 409 far 0 98 0 - 8.0-14.7 Violated in 5 structures by 0.05 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.47 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 2.3-5.1 3327/2.3=97, 3413/2.3=96, 1748=84, 3410/1.8=83...(18) QD2 LEU 96 - HG2 PRO 397 far 5 99 5 - 4.6-11.0 Violated in 2 structures by 0.01 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 14 assignments used, quality = 0.97: QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.6-3.4 2731=86, 2728/1.8=73, 2726/2.3=46, 2.1/3375=46...(26) HB3 LEU 96 + HD2 PRO 97 OK 69 73 95 99 3.1-4.1 3.1/3413=47, 4.8=46, ~3327=31, ~3414=30...(22) QG2 ILE 100 - HD2 PRO 97 far 10 100 10 - 3.5-5.9 QD1 ILE 100 - HD2 PRO 397 far 5 90 5 - 1.8-9.5 QQG VAL 104 - HD2 PRO 397 far 2 73 3 - 3.9-11.5 HB3 LEU 96 - HD2 PRO 397 far 2 73 3 - 4.0-12.7 QD1 LEU 122 - HD2 PRO 397 far 2 65 3 - 4.0-14.9 QD2 LEU 122 - HD2 PRO 397 far 2 63 3 - 3.9-15.4 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 4.5-10.6 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 5.6-12.0 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.6-7.3 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 6.1-15.5 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 6.7-10.0 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 9.4-12.3 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 2.0-4.2 3327/1.8=80, 4.8=63, 3472/2731=61, 1743/4.8=49...(23) QD2 LEU 96 - HD2 PRO 397 far 5 99 5 - 2.1-9.3 Violated in 2 structures by 0.01 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 0.9-3.3 3327=100, 3413/1.8=71, 3472/2728=65, 2.1/3325=57...(25) QD2 LEU 96 - HD3 PRO 397 far 5 100 5 - 3.1-9.7 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 4.6-5.5 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 5 96 5 - 4.1-11.5 Violated in 1 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.1-3.6 3418/2.3=83, 246=75, 3419/2.3=69, 233/3395=63...(19) H ILE 100 - HB2 PRO 397 far 0 98 0 - 5.9-17.9 H ARG 103 - HB2 PRO 397 far 0 93 0 - 6.3-20.3 H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: H GLU 125 + HB2 PRO 397 far 0 100 0 - 7.4-19.0 H GLU 125 + HB2 PRO 97 far 0 100 0 - 7.6-15.0 Violated in 20 structures by 5.05 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.97: H ILE 100 + HG3 PRO 97 OK 97 100 98 99 3.2-4.1 246/2.3=75, 3419/1.8=58, 240/2.3=35, 234/6.7=25...(15) H ILE 100 - HG3 PRO 98 poor 20 98 20 - 4.5-6.9 H ILE 100 - HG3 PRO 398 far 0 98 0 - 5.1-22.3 H ARG 103 - HG3 PRO 398 far 0 96 0 - 5.3-24.5 H ILE 100 - HG3 PRO 397 far 0 100 0 - 6.5-15.2 H ARG 103 - HG3 PRO 97 far 0 99 0 - 7.4-8.9 H ARG 103 - HG3 PRO 98 far 0 96 0 - 7.8-9.8 H ARG 103 - HG3 PRO 397 far 0 99 0 - 8.2-17.7 H ARG 103 - HG2 PRO 409 far 0 97 0 - 9.4-25.5 H ARG 103 - HG2 PRO 109 far 0 97 0 - 9.7-12.1 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 1.9-4.7 3418/1.8=93, 246/2.3=86, 3492/3386=76, 3488/2726=50...(16) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.3-9.1 H ILE 100 - HG2 PRO 397 far 0 98 0 - 7.7-16.2 H ARG 103 - HG2 PRO 397 far 0 93 0 - 8.4-19.0 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 1.2-3.7 2.2/241=92, 228=91, 3423/1.8=89, 3485/2728=80...(18) QE TYR 52 - HD3 PRO 397 far 14 96 15 - 4.2-9.7 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 2.9-4.3 241=91, 2.2/228=81, 3426/1.8=78, 252/3327=62...(18) QD TYR 52 - HD3 PRO 397 far 0 92 0 - 6.2-10.4 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 4.6-4.8 4.8=100 H LEU 96 - HD3 PRO 397 poor 16 81 20 - 4.4-14.2 HE22 GLN 59 - HD3 PRO 397 poor 11 100 25 43 4.2-16.1 3362/4.5=10, 3363/4.5=9, 3353/4.7=9, 3347/3327=9...(7) HZ PHE 92 - HD3 PRO 97 far 2 78 3 - 5.5-7.9 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 6.4-8.5 HZ PHE 92 - HD3 PRO 397 far 0 78 0 - 6.8-11.4 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 7.0-11.5 QD PHE 92 - HD3 PRO 397 far 0 100 0 - 7.5-12.7 HE22 GLN 107 - HD3 PRO 397 far 0 93 0 - 7.7-17.5 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 9.8-12.3 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 1.2-3.4 228/1.8=79, 2.2/3426=75, ~241=60, 3485/2731=56...(21) QE TYR 52 - HD2 PRO 397 far 15 87 18 - 3.1-9.5 Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 2.5-3.5 3421/1.8=79, 2.2/3423=74, ~228=62, 3432/2.3=58...(21) QD TYR 52 - HD2 PRO 397 far 4 81 5 - 5.1-10.4 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 4.2-5.0 4.8=100 H LEU 96 - HD2 PRO 397 lone 6 99 30 20 4.0-14.1 1189/4.7=11, 3487/2731=2, 452/3428=2, 8254/2141=2 HE22 GLN 59 - HD2 PRO 397 far 5 95 5 - 4.4-15.7 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 6.9-9.3 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 7.7-12.2 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 7.9-11.8 HE22 GLN 107 - HD2 PRO 397 far 0 65 0 - 8.4-18.6 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 = 0.68: HE21 GLN 101 + HD2 PRO 97 OK 54 99 58 94 5.1-6.4 1198/4.8=57, 1201/4.8=35, 1202/3413=35, 3436/6.4=33...(9) H GLY 57 + HD2 PRO 97 OK 30 96 53 60 4.3-6.9 400/3423=47, 4.1/1764=7, 3350/3413=5, 825/2188=5...(6) H GLY 57 - HD2 PRO 397 poor 18 96 35 54 3.5-14.8 3.6/2111=49, 4.1/1764=3, 452/4.8=2, 3350/4.7=2 HE21 GLN 59 - HD2 PRO 397 far 17 97 18 - 3.7-15.3 HE21 GLN 101 - HD2 PRO 397 poor 11 99 23 50 4.4-16.9 58/49=22, 1202/4.7=13, 1201/4.7=13, 1200/2731=5...(7) H LEU 122 - HD2 PRO 397 far 4 89 5 - 4.8-16.9 H ALA 95 - HD2 PRO 397 far 0 93 0 - 6.1-15.4 H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.4-7.8 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 7.6-11.2 H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.3-11.1 HE21 GLN 64 - HD2 PRO 397 far 0 73 0 - 9.2-19.2 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 9.8-12.8 Violated in 1 structures by 0.04 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + HG2 PRO 97 OK 94 99 95 100 3.2-4.8 228/2.3=88, ~241=59, ~3421=55, ~3426=55...(16) QE TYR 52 - HG2 PRO 397 far 0 99 0 - 5.8-11.1 Violated in 0 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 9 assignments used, quality = 0.00: H LEU 96 + HG2 PRO 397 far 0 92 0 - 6.1-16.0 H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.4-6.9 HE22 GLN 59 + HG2 PRO 397 far 0 99 0 - 6.4-17.4 HE22 GLN 107 + HG2 PRO 397 far 0 83 0 - 7.4-18.5 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 7.4-9.9 HE22 GLN 59 + HG2 PRO 97 far 0 99 0 - 7.8-13.3 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 8.5-10.6 HZ PHE 92 + HG2 PRO 397 far 0 63 0 - 8.6-13.3 QD PHE 92 + HG2 PRO 397 far 0 100 0 - 9.5-14.5 Violated in 20 structures by 1.25 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.50 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.83: QD TYR 52 + HG3 PRO 97 OK 83 85 98 100 4.2-5.1 3426/2.3=89, 3421/2.3=89, ~228=71, ~3429=67...(17) QD TYR 52 - HG3 PRO 398 far 0 81 0 - 6.4-17.4 QD TYR 52 - HG3 PRO 397 far 0 85 0 - 6.9-11.5 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.29: HA GLN 101 + HA PRO 98 OK 29 89 33 100 4.2-5.7 2.9/3438=74, 3.6/3437=55, 5.0/3448=40, 3.8/4094=34...(16) HD3 PRO 109 - HA PRO 398 far 0 81 0 - 6.5-25.9 HA GLN 101 - HA PRO 398 far 0 89 0 - 6.7-22.2 Violated in 19 structures by 1.04 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 HA PRO 97 - HA PRO 398 far 0 99 0 - 8.6-22.7 Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 5.11 A increased from 4.81 A): 2 out of 4 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 3.6-4.9 454/3438=85, 224/3.6=82, 3453/5.4=54, 246/5.0=54...(25) H ARG 103 + HA PRO 98 OK 60 95 65 97 4.8-6.2 1794/3448=69, 458/3437=64, 6.9/3433=34, 8.0/3438=26...(9) H ARG 103 - HA PRO 398 far 0 95 0 - 6.0-24.4 H ILE 100 - HA PRO 398 far 0 99 0 - 6.1-21.6 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 5 assignments used, quality = 0.99: HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 3.9-5.4 476=99, 1.7/478=82, 475/3433=56, 3.5/4094=48...(16) H LEU 122 - HA PRO 398 far 11 90 13 - 5.4-22.9 H GLY 57 - HA PRO 398 far 0 95 0 - 7.3-21.9 HE21 GLN 59 - HA PRO 398 far 0 97 0 - 7.4-21.9 H ALA 95 - HA PRO 98 far 0 92 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.93: H ALA 102 + HA PRO 98 OK 93 93 100 100 2.3-3.6 467/3438=69, 2.9/3448=65, 3.6/3433=62, 2033/5.4=36...(16) H GLY 106 - HA PRO 398 far 3 60 5 - 4.6-26.2 H ALA 102 - HA PRO 398 far 0 93 0 - 8.4-24.8 H GLY 106 - HA PRO 98 far 0 60 0 - 9.2-10.7 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 = 0.99: H GLN 101 + HA PRO 98 OK 99 100 100 99 2.7-4.1 2.9/3433=51, 469=45, 467/3437=42, 453/3.6=42...(22) H ALA 116 - HA PRO 398 far 0 99 0 - 7.0-20.6 H GLY 127 - HA PRO 98 far 0 98 0 - 7.1-21.1 H GLN 101 - HA PRO 398 far 0 100 0 - 7.5-22.3 H GLN 59 - HA PRO 398 far 0 98 0 - 7.6-20.4 Violated in 5 structures by 0.01 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 3.1-3.6 3.6=100 H GLU 99 - HA PRO 398 far 0 78 0 - 7.9-23.4 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 0 95 0 - 6.2-24.6 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 2.4-4.5 3.9=100 H GLU 99 - HB3 PRO 398 far 0 95 0 - 5.9-24.7 H GLU 99 - HB VAL 404 far 0 65 0 - 6.8-18.9 H GLU 99 - HB VAL 104 far 0 65 0 - 8.0-10.1 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 8 assignments used, quality = 0.88: H ILE 100 + HB3 PRO 98 OK 67 99 68 100 4.7-6.6 224/3.9=84, 3453/5.6=60, 6.5=60, 3435/2.3=52...(20) H ARG 103 + HB VAL 104 OK 65 65 100 100 4.6-5.9 486/4.0=91, 3572/3.0=70, 495/4.4=64, 3583/1.9=53...(15) H ILE 100 - HB3 PRO 398 far 12 99 13 - 4.3-22.8 H ARG 103 - HB3 PRO 398 far 5 95 5 - 5.6-25.5 H ILE 100 - HB VAL 104 far 0 71 0 - 6.2-8.4 H ARG 103 - HB3 PRO 98 far 0 95 0 - 6.3-7.8 H ILE 100 - HB VAL 404 far 0 71 0 - 7.2-17.8 H ARG 103 - HB VAL 404 far 0 65 0 - 8.7-21.5 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 3 assignments used, quality = 0.00: HE22 GLN 107 + HB2 PRO 398 far 2 97 3 - 3.8-23.3 H LEU 96 + HB2 PRO 98 far 0 73 0 - 7.3-9.5 H LEU 96 + HB2 PRO 398 far 0 73 0 - 9.8-22.4 Violated in 19 structures by 3.64 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 3.8-4.1 5.6=88, 1190/2.5=85, 3445/1.8=78, 1192/8.2=26...(8) H GLU 99 - HD2 PRO 398 far 0 95 0 - 6.2-22.8 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 4 assignments used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 2.6-3.1 5.6=95, 1190/2.5=87, 3444/1.8=85, 1192/8.2=28...(10) H GLU 99 - HD3 PRO 398 far 0 95 0 - 7.1-21.6 H GLU 99 - HD2 PRO 126 far 0 86 0 - 7.6-16.2 H GLU 99 - HD2 PRO 426 far 0 86 0 - 8.0-22.0 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 2.3-2.4 2.5=100 HA PRO 97 - HD2 PRO 398 far 0 100 0 - 6.8-22.5 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 2.2-2.6 2.5=100 HA PRO 97 - HD3 PRO 398 far 0 100 0 - 8.1-21.6 HA PRO 97 - HD2 PRO 426 far 0 94 0 - 9.9-22.3 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 2.1-4.2 2.9/3437=68, 1793/3438=50, 1796/2.3=48, 5.0/3433=47...(12) HB3 LEU 118 - HA PRO 398 far 4 73 5 - 3.6-20.8 QB ALA 102 - HA PRO 398 far 0 100 0 - 7.8-22.8 QB ALA 55 - HA PRO 398 far 0 98 0 - 8.8-21.1 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: QD1 LEU 118 - HA PRO 398 far 7 98 8 - 3.8-18.1 QD2 LEU 118 - HA PRO 398 far 5 99 5 - 5.2-19.7 QG2 ILE 100 - HA PRO 398 lone 3 76 38 11 2.4-15.8 1208/478=5, 1675/476=5, 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 - 5.8-6.9 HB3 LEU 96 - HA PRO 398 far 0 100 0 - 7.0-19.4 QD1 LEU 93 - HA PRO 398 far 0 96 0 - 7.0-21.7 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 7.0-11.2 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 8.6-11.3 Violated in 3 structures by 0.12 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 7 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.7-2.1 243=88, 3453/2.1=76, 3.6/416=66, 1674/1613=51...(20) H ARG 103 - QG GLU 99 far 0 87 0 - 5.2-6.2 H ILE 100 - QG GLU 399 far 0 95 0 - 8.0-15.1 H ARG 103 - QG GLU 399 far 0 87 0 - 9.1-17.6 QE PHE 47 - HG3 GLU 360 far 0 89 0 - 9.1-16.3 QE PHE 47 - HG3 GLU 60 far 0 89 0 - 9.7-12.6 H GLU 67 - HG3 GLU 60 far 0 81 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-2.2 4.3=100 H GLU 99 - QG GLU 399 far 0 99 0 - 6.4-16.6 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-3.0 3.2=100 H GLU 99 - QB GLU 399 far 0 100 0 - 7.5-18.1 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 8 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.3-3.4 4.0=85, 243/2.1=76, 224/3.2=57, 1674/1612=42...(21) H ARG 103 - QB GLU 99 far 0 99 0 - 5.5-6.3 H GLU 67 - HB2 GLU 113 far 0 38 0 - 7.3-17.0 H ARG 103 - QB GLU 399 far 0 99 0 - 7.6-19.3 H ILE 100 - QB GLU 399 far 0 100 0 - 7.9-16.5 H GLU 67 - HB2 GLU 413 far 0 38 0 - 8.9-18.1 H ARG 103 - HB2 GLU 413 far 0 56 0 - 9.9-23.7 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 21 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 - 3.2-3.8 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 4.7-12.9 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.8-5.4 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 4.8-7.7 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 5.1-15.2 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 5.1-17.8 HG3 GLN 101 - QG GLU 399 far 0 100 0 - 5.5-16.7 HB2 GLN 101 - QG GLU 399 far 0 98 0 - 5.5-16.4 QG PRO 126 - QG GLU 399 far 0 83 0 - 6.2-17.6 QG PRO 126 - QG GLU 99 far 0 83 0 - 6.8-13.6 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 7.0-9.2 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 7.3-11.1 QB GLU 99 - QG GLU 399 far 0 100 0 - 7.5-14.1 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 7.6-11.6 HB3 PRO 97 - HG3 GLU 360 far 0 81 0 - 7.7-18.7 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 7.8-12.6 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 8.8-13.1 HB2 GLN 101 - HG3 GLU 60 far 0 86 0 - 9.0-14.6 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 9.3-12.1 HG3 GLN 101 - HG3 GLU 360 far 0 89 0 - 9.4-19.8 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 4.23 A increased from 3.98 A): 1 out of 13 assignments used, quality = 0.59: HB2 ARG 103 + HA ILE 100 OK 59 60 100 98 1.6-4.4 2.9/3548=58, 2.9/3549=53, 4.7/737=40, 3.3/3461=34...(18) HB VAL 104 - HA ILE 100 poor 20 100 20 - 4.4-6.9 QB ARG 123 - HA ILE 100 far 5 99 5 - 4.7-8.6 HB3 PRO 98 - HA ILE 400 far 2 78 3 - 4.6-22.8 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.7-6.4 HB3 GLN 101 - HA ILE 400 far 0 90 0 - 6.3-20.6 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 6.9-8.8 QB ARG 123 - HA ILE 400 far 0 99 0 - 7.1-17.7 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 7.3-16.3 HB2 PRO 109 - HA ILE 400 far 0 73 0 - 8.4-21.2 HB VAL 104 - HA ILE 400 far 0 100 0 - 8.9-18.8 HB2 PRO 109 - HA ILE 100 far 0 73 0 - 9.5-12.9 HB2 ARG 103 - HA ILE 400 far 0 60 0 - 9.5-19.5 Violated in 2 structures by 0.01 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 12 assignments used, quality = 0.00: HB3 PRO 97 + HB ILE 400 far 5 99 5 - 1.3-14.9 HG3 GLN 101 + HB ILE 100 far 0 96 0 - 4.7-7.4 QB GLU 99 + HB ILE 400 far 0 100 0 - 4.9-15.3 HG3 GLN 101 + HB ILE 400 far 0 96 0 - 5.0-18.1 HB2 GLN 101 + HB ILE 400 far 0 90 0 - 5.3-16.7 QB GLU 99 + HB ILE 100 far 0 100 0 - 5.3-5.8 HB2 GLN 101 + HB ILE 100 far 0 90 0 - 5.4-6.0 QB GLU 54 + HB ILE 100 far 0 76 0 - 6.2-10.0 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 6.6-7.4 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 7.2-13.2 QG PRO 126 + HB ILE 100 far 0 65 0 - 8.4-15.6 QB GLU 54 + HB ILE 400 far 0 76 0 - 9.7-15.0 Violated in 20 structures by 0.85 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 4.1-4.6 1613/2.1=79, 3477/2.9=70, 3475/2.9=67, ~1612=63...(13) QG GLU 99 - HB ILE 400 far 0 73 0 - 5.7-13.6 QG GLU 125 - HB ILE 100 far 0 97 0 - 6.4-12.0 QB GLN 107 - HB ILE 100 far 0 92 0 - 6.5-9.4 QB GLN 107 - HB ILE 400 far 0 92 0 - 6.7-18.1 QG GLU 125 - HB ILE 400 far 0 97 0 - 8.2-19.1 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.32: HB2 PRO 97 + HB ILE 100 OK 32 99 33 100 5.4-6.7 3395/2.9=80, 2727/631=73, 3.0/3378=71, 246/4.0=70...(24) HB2 PRO 97 - HB ILE 400 far 5 99 5 - 2.4-15.9 Violated in 20 structures by 1.30 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 5.15 A increased from 4.34 A): 2 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 4.0-5.1 3378=92, 2728/631=91, 3478/2.9=73, ~1616=73...(24) QD ARG 103 + HB ILE 100 OK 30 96 33 97 3.8-6.6 ~3548=47, ~3549=43, 3551/3.0=42, ~3455=41...(16) HD3 PRO 97 - HB ILE 400 far 5 100 5 - 5.1-13.4 QD ARG 103 - HB ILE 400 far 0 96 0 - 8.5-16.8 QD ARG 124 - HB ILE 100 far 0 97 0 - 9.0-12.0 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 4.0-4.7 2.9/3494=87, 6.1=71, 3331/3463=68, 1752/3464=59...(22) HA GLN 101 - HB ILE 400 far 0 100 0 - 6.9-17.2 Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.87 A increased from 4.58 A): 2 out of 4 assignments used, quality = 0.98: QD ARG 103 + HA ILE 100 OK 97 97 100 100 1.9-4.8 2.5/3548=75, 3.3/3455=72, 2.5/3549=70, 3551=49...(18) HD3 PRO 97 + HA ILE 100 OK 39 87 45 100 4.9-6.8 2728/4.2=58, ~1616=53, 3378/3.0=51, 1614/3.2=48...(17) HD3 PRO 97 - HA ILE 400 far 0 87 0 - 7.4-15.5 QD ARG 103 - HA ILE 400 far 0 97 0 - 9.1-17.9 Violated in 0 structures by 0.00 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA ILE 100 far 0 65 0 - 10.0-13.0 Violated in 20 structures by 6.96 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 5.00 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 3.5-4.6 2.1/3464=85, 3468/2.9=74, 3470/2.9=59, ~3472=58...(21) QD1 LEU 96 - HB ILE 400 far 0 100 0 - 6.8-13.2 Violated in 7 structures by 0.08 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HB ILE 100 OK 97 100 98 100 2.8-4.5 3472/631=82, 2.1/3463=65, 3469/2.9=58, 3471/2.9=52...(19) QD2 LEU 96 - HB ILE 400 far 0 100 0 - 5.8-10.7 Violated in 6 structures by 0.08 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + QG2 ILE 100 far 10 100 10 - 3.5-4.9 QD2 LEU 96 + QG2 ILE 400 far 0 100 0 - 4.7-9.0 Violated in 20 structures by 1.35 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 - 7.3-14.2 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, 1617/3.9=28, 2720/1.8=26, ~631=25...(20) 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 36 87 53 80 1.4-4.9 3.1/3468=21, 3.1/3469=18, ~3472=15, 4.8/3375=15...(14) QD2 LEU 118 - HG12 ILE 400 far 2 95 3 - 3.3-14.5 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 4.6-10.1 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 5.4-11.5 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 7.0-13.7 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 7.0-9.7 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 2.5-4.4 2.1/3469=67, ~3472=66, 3463/2.9=59, 3951/3953=58...(23) QD1 LEU 96 - HG12 ILE 400 far 0 100 0 - 6.2-12.9 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 1.7-3.8 3472/2.1=99, 2.1/3468=84, 3464/2.9=75, 3471/1.8=72...(22) QD2 LEU 96 - HG12 ILE 400 far 5 100 5 - 5.3-10.4 Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HG13 ILE 100 OK 97 100 98 100 3.7-5.8 3468/1.8=96, ~3472=85, 2.1/3471=82, 3463/2.9=79...(20) QD1 LEU 96 - HG13 ILE 400 far 0 100 0 - 7.0-12.9 Violated in 1 structures by 0.02 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 2.9-4.9 3472/2.1=100, 3469/1.8=89, 3464/2.9=82, 2.1/3470=75...(19) QD2 LEU 96 - HG13 ILE 400 far 2 100 3 - 5.9-10.5 Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.2-2.9 3327/2728=39, 8182/8114=35, 3464/631=34, 3413/2731=33...(27) QD2 LEU 96 - QD1 ILE 400 poor 20 100 20 - 3.4-7.3 Violated in 0 structures by 0.00 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 400 far 0 96 0 - 4.7-16.6 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 5.5-9.5 HG12 ILE 100 - HG13 ILE 400 far 0 100 0 - 7.3-14.2 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 4.62 A increased from 3.89 A): 4 out of 14 assignments used, quality = 0.99: HB3 PRO 97 + HG13 ILE 100 OK 81 81 100 100 3.8-4.7 1.8/3395=76, ~3386=60, 3.0/3478=59, ~2728=53...(24) QB GLU 99 + HG13 ILE 100 OK 80 97 83 100 2.9-5.6 2.1/3475=77, 3453/233=69, ~3477=59, ~2230=58...(13) HB2 GLN 101 + HG13 ILE 100 OK 67 100 68 100 3.3-5.3 3476/1.8=94, 3535/5.2=50, 3532/233=47, 2725/2.1=46...(19) HG3 GLN 101 + HG13 ILE 100 OK 22 100 23 99 3.9-7.3 ~3476=55, 4105/3491=44, 2725/2.1=34, 4092/3470=31...(17) HB3 PRO 58 - HG13 ILE 100 far 4 85 5 - 5.0-10.1 HB3 PRO 97 - HG13 ILE 400 far 4 81 5 - 3.3-15.8 HG3 GLN 101 - HG13 ILE 400 far 0 100 0 - 5.7-17.4 HB2 GLN 101 - HG13 ILE 400 far 0 100 0 - 6.2-17.0 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 6.6-14.1 QB GLU 99 - HG13 ILE 400 far 0 97 0 - 7.4-15.2 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 8.0-11.4 HB2 GLU 125 - HG13 ILE 400 far 0 100 0 - 8.4-21.5 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 8.9-16.0 QG PRO 126 - HG13 ILE 400 far 0 96 0 - 9.9-21.4 Violated in 0 structures by 0.00 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.9-3.6 3477/1.8=82, 1613/3.2=68, 3457/2.9=60, 4.7/233=54...(13) QB GLN 107 - HG13 ILE 400 far 0 78 0 - 6.4-16.8 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 6.6-13.8 QG GLU 125 - HG13 ILE 400 far 0 89 0 - 6.8-18.5 QG GLU 99 - HG13 ILE 400 far 0 89 0 - 8.0-13.7 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 8.9-12.1 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 9.1-18.7 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 13 assignments used, quality = 0.50: HB2 GLN 101 + HG12 ILE 100 OK 50 99 53 96 3.3-5.4 2725/2.1=38, 3535/3493=36, 3532/3492=26, 3506/3468=26...(21) HB3 PRO 97 - HG12 ILE 100 far 6 63 10 - 4.1-5.8 HG3 GLN 101 - HG12 ILE 100 far 5 97 5 - 3.3-6.3 HB3 PRO 97 - HG12 ILE 400 far 3 63 5 - 2.9-15.5 QB GLU 99 - HG12 ILE 100 far 2 89 3 - 3.8-6.0 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 4.2-8.6 HG3 GLN 101 - HG12 ILE 400 far 0 97 0 - 5.8-17.4 HB2 GLN 101 - HG12 ILE 400 far 0 99 0 - 6.6-17.0 QB GLU 99 - HG12 ILE 400 far 0 89 0 - 7.3-15.4 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 7.9-11.0 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 8.1-14.7 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 9.8-16.6 HB2 GLU 125 - HG12 ILE 400 far 0 100 0 - 9.8-22.1 Violated in 6 structures by 0.18 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.35 A increased from 4.09 A): 1 out of 6 assignments used, quality = 0.89: QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 2.3-4.2 3475/1.8=74, 1613/3.2=65, 3457/2.9=57, 3450/3492=49...(12) QB GLN 107 - HG12 ILE 400 far 0 78 0 - 6.4-17.3 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 7.6-11.2 QG GLU 125 - HG12 ILE 400 far 0 89 0 - 7.7-19.3 QG GLU 125 - HG12 ILE 100 far 0 89 0 - 7.8-13.5 QG GLU 99 - HG12 ILE 400 far 0 89 0 - 7.9-13.8 Violated in 4 structures by 0.09 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 1.2-3.8 2728/2.1=97, ~2731=71, 3.0/3395=69, ~3386=67...(24) QD ARG 103 - HG13 ILE 100 far 5 96 5 - 4.9-8.4 HD3 PRO 97 - HG13 ILE 400 far 0 100 0 - 6.2-13.4 QD ARG 103 - HG13 ILE 400 far 0 96 0 - 7.2-15.8 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.1-13.7 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 9 assignments used, quality = 0.00: HD3 PRO 58 + HG13 ILE 100 far 2 63 3 - 5.1-9.2 HD3 PRO 58 + HG13 ILE 400 far 0 63 0 - 5.2-14.5 HA3 GLY 94 + HG13 ILE 400 far 0 100 0 - 5.9-19.6 HA VAL 104 + HG13 ILE 400 far 0 97 0 - 6.5-17.3 HA3 GLY 94 + HG13 ILE 100 far 0 100 0 - 7.5-11.9 HA VAL 104 + HG13 ILE 100 far 0 97 0 - 7.6-8.6 HA2 GLY 94 + HG13 ILE 400 far 0 57 0 - 7.6-20.1 HA2 GLY 94 + HG13 ILE 100 far 0 57 0 - 8.8-13.0 HA GLU 113 + HG13 ILE 400 far 0 97 0 - 9.2-18.4 Violated in 20 structures by 1.27 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 14 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.4-4.7 3375=95, 2731/2.1=86, 2.3/3386=83, ~2728=70...(26) HD3 PRO 98 - HG12 ILE 100 far 9 68 13 - 4.6-7.5 HA GLU 54 - HG12 ILE 100 far 8 78 10 - 4.6-8.4 HD3 PRO 58 - HG12 ILE 100 poor 5 99 23 23 4.3-9.3 8181/3469=12, ~2725=7, 2160/234=5 HD2 PRO 97 - HG12 ILE 400 far 5 98 5 - 4.0-13.2 HD3 PRO 98 - HG12 ILE 400 far 3 68 5 - 4.3-17.7 HD3 PRO 58 - HG12 ILE 400 far 2 99 3 - 5.0-14.4 HA3 GLY 94 - HG12 ILE 400 far 0 81 0 - 5.2-19.2 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 6.1-7.7 HA VAL 104 - HG12 ILE 400 far 0 96 0 - 6.5-17.7 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 7.2-11.2 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 7.8-15.5 HA GLU 113 - HG12 ILE 400 far 0 97 0 - 8.3-17.5 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.4-17.2 Violated in 1 structures by 0.01 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 4.40 A increased from 3.91 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.4-4.2 3.9=100 HA ILE 100 - HG12 ILE 400 far 0 93 0 - 7.4-16.3 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 0 out of 14 assignments used, quality = 0.00: HA VAL 104 + HB ILE 100 far 12 96 13 - 5.0-6.4 HD3 PRO 58 + HB ILE 100 far 10 99 10 - 5.0-9.8 HD2 PRO 97 + HB ILE 400 far 5 98 5 - 4.0-13.0 HD3 PRO 98 + HB ILE 400 far 3 68 5 - 1.8-17.5 HD2 PRO 97 + HB ILE 100 far 0 98 0 - 5.6-6.7 HA GLU 54 + HB ILE 100 far 0 78 0 - 6.4-9.5 HD3 PRO 58 + HB ILE 400 far 0 99 0 - 6.6-14.2 HA3 GLY 94 + HB ILE 400 far 0 81 0 - 6.8-19.1 HD3 PRO 98 + HB ILE 100 far 0 68 0 - 7.3-8.4 QA GLY 128 + HB ILE 100 far 0 60 0 - 7.8-16.1 HA VAL 104 + HB ILE 400 far 0 96 0 - 7.9-18.2 HD2 PRO 126 + HB ILE 100 far 0 95 0 - 8.3-15.6 HA GLU 113 + HB ILE 400 far 0 97 0 - 8.7-16.9 HA3 GLY 94 + HB ILE 100 far 0 81 0 - 9.2-12.4 Violated in 19 structures by 0.25 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 0 out of 9 assignments used, quality = 0.00: HA ARG 123 + QD1 ILE 100 poor 18 89 20 - 3.7-7.4 HA LEU 122 + QD1 ILE 400 far 5 100 5 - 3.7-13.8 HA ARG 123 + QD1 ILE 400 far 4 89 5 - 4.6-12.2 HA LEU 122 + QD1 ILE 100 far 0 100 0 - 5.6-8.6 HA ALA 61 + QD1 ILE 100 far 0 99 0 - 7.3-10.8 HB THR 56 + QD1 ILE 100 far 0 85 0 - 7.7-10.7 HB THR 56 + QD1 ILE 400 far 0 85 0 - 8.3-14.8 HA GLN 107 + QD1 ILE 400 far 0 87 0 - 9.4-16.6 HA GLN 107 + QD1 ILE 100 far 0 87 0 - 9.4-11.9 Violated in 16 structures by 0.87 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 1.7-3.6 237=67, 228/2728=49, 240/3472=48, 2.2/3486=46...(10) QE TYR 52 - QD1 ILE 400 far 0 100 0 - 5.1-6.8 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 5.07 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 3.4-4.8 2.2/3485=94, 252/3472=80, 241/2728=72, 3426/2731=56...(8) QD TYR 52 - QD1 ILE 400 far 5 98 5 - 5.1-7.8 Violated in 0 structures by 0.00 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 5.22 A increased from 4.92 A): 1 out of 8 assignments used, quality = 0.89: H LEU 96 + QD1 ILE 100 OK 89 95 95 100 4.1-5.4 4.8/2728=71, 4.9/3472=69, 4.8/2731=65, 462/6.9=33...(13) HE22 GLN 59 - QD1 ILE 400 poor 8 99 38 21 3.6-12.2 1.7/851=11, 3521/7.1=6, 3422/3374=2, 866/2731=2 H LEU 96 - QD1 ILE 400 lone 4 95 48 10 3.0-11.8 452/1200=2, 1187=2, 3427/3412=2, 4101/4093=2 QD PHE 92 - QD1 ILE 100 far 0 100 0 - 5.9-7.3 HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 6.0-8.7 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 6.1-10.2 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 6.9-9.0 HE22 GLN 107 - QD1 ILE 400 far 0 78 0 - 7.7-13.3 Violated in 1 structures by 0.01 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.2-3.7 233/2.1=80, 3492/2.1=72, 1674/3.0=58, 3495/631=57...(28) H ARG 103 - QD1 ILE 100 poor 15 98 23 68 4.2-6.6 238/4.2=24, 230/1211=14, 1794/7.7=13, 8.0/3489=12...(10) H ILE 100 - QD1 ILE 400 far 0 100 0 - 5.6-11.6 H ARG 103 - QD1 ILE 400 far 0 98 0 - 7.2-13.9 Violated in 4 structures by 0.02 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 8 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 1.2-4.4 3491/2.1=64, 454/3488=62, 4.5/631=62, 1137/2.1=61...(21) H GLN 59 - QD1 ILE 400 far 15 100 15 - 4.8-10.3 H GLN 59 - QD1 ILE 100 far 0 100 0 - 5.1-7.5 H GLN 101 - QD1 ILE 400 far 0 99 0 - 5.2-12.2 H ALA 116 - QD1 ILE 100 far 0 89 0 - 5.5-8.9 H ALA 116 - QD1 ILE 400 far 0 89 0 - 6.1-10.7 H GLY 127 - QD1 ILE 400 far 0 100 0 - 8.2-18.3 H GLY 127 - QD1 ILE 100 far 0 100 0 - 8.5-14.1 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 1.5-2.8 233=96, 3492/1.8=78, 3488/2.1=58, 3495/2.9=57...(21) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.4-6.3 H ILE 100 - HG13 ILE 400 far 0 96 0 - 8.4-15.8 H ARG 103 - HG13 ILE 400 far 0 89 0 - 9.3-18.8 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 8 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.0-3.7 454/233=87, 5.2=82, 3489/2.1=81, 474/3.9=73...(21) H GLN 59 - HG13 ILE 100 far 0 99 0 - 7.1-11.1 H GLN 59 - HG13 ILE 400 far 0 99 0 - 7.6-14.8 H GLN 101 - HG13 ILE 400 far 0 100 0 - 8.0-16.7 H GLY 127 - HG13 ILE 100 far 0 99 0 - 8.4-17.2 H ALA 116 - HG13 ILE 400 far 0 97 0 - 8.7-15.2 H ALA 116 - HG13 ILE 100 far 0 97 0 - 8.7-12.1 H GLY 127 - HG13 ILE 400 far 0 99 0 - 9.1-23.0 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.6-3.7 233/1.8=77, 3488/2.1=54, 3495/2.9=54, 1674/3.2=52...(21) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.1-6.4 H ILE 100 - HG12 ILE 400 far 0 96 0 - 7.9-15.9 H ARG 103 - HG12 ILE 400 far 0 89 0 - 9.6-19.1 Violated in 3 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.8-3.9 231/3492=73, 1137=69, 3535/3476=66, 3494/2.9=64...(21) H GLN 59 - HG12 ILE 100 far 0 81 0 - 6.3-10.8 H GLN 59 - HG12 ILE 400 far 0 81 0 - 6.9-14.3 H ALA 116 - HG12 ILE 400 far 0 100 0 - 7.0-14.4 H ALA 116 - HG12 ILE 100 far 0 100 0 - 7.6-11.1 H GLN 101 - HG12 ILE 400 far 0 93 0 - 8.1-16.9 H GLY 127 - HG12 ILE 100 far 0 81 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 4.32 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 3.2-4.1 4.5=90, 474/3.0=74, 231/3495=71, 3493/2.9=60...(22) H GLN 101 - HB ILE 400 far 0 99 0 - 6.0-16.7 H GLN 59 - HB ILE 100 far 0 93 0 - 6.7-10.8 H ALA 116 - HB ILE 400 far 0 100 0 - 7.0-14.3 H ALA 116 - HB ILE 100 far 0 100 0 - 7.1-10.2 H GLN 59 - HB ILE 400 far 0 93 0 - 8.2-14.0 H GLY 127 - HB ILE 100 far 0 93 0 - 8.4-15.6 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.88 A increased from 3.65 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 3.4-3.7 4.0=94, 1674/2.1=68, 233/2.9=66, 3492/2.9=60...(23) H ARG 103 - HB ILE 100 far 10 98 10 - 4.2-5.4 H ILE 100 - HB ILE 400 far 0 100 0 - 5.8-15.9 H ARG 103 - HB ILE 400 far 0 98 0 - 8.8-18.9 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 96 98 100 98 2.7-3.6 238=44, 235/3548=43, 4.0/3455=39, 486/737=31...(18) H ILE 100 - HA ILE 400 far 0 100 0 - 7.3-17.5 Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.44 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 3.3-5.3 4.5/474=76, 6.9=49, 1214/6.1=44, 230/3496=43...(18) H GLY 106 - HA ILE 100 far 0 99 0 - 7.1-8.2 H ALA 102 - HA ILE 400 far 0 81 0 - 7.8-21.3 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 6 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.3-3.5 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 7.0-14.6 H GLN 101 - HA ILE 400 far 0 99 0 - 7.4-18.6 H GLN 59 - HA ILE 100 far 0 93 0 - 9.2-13.2 H ALA 116 - HA ILE 100 far 0 100 0 - 9.3-12.3 H ALA 116 - HA ILE 400 far 0 100 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.5-2.9 3331=100, 3591/3597=45, 2.1/1752=42, 3.1/3339=39...(34) QD1 LEU 96 - HA GLN 401 far 0 100 0 - 6.2-14.8 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 10 assignments used, quality = 0.96: QQG VAL 104 + HA GLN 101 OK 93 95 100 99 1.6-2.0 3597=57, 3591/3331=44, 3.2/3526=37, 1.9/3598=36...(17) QD1 ILE 100 + HA GLN 101 OK 41 100 43 97 2.2-4.9 3489/2.9=35, 2725/3.0=27, 3472/1752=26, ~3476=24...(23) QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.0-6.7 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 4.2-8.3 QD1 ILE 100 - HA GLN 401 far 0 100 0 - 4.8-12.4 QG2 ILE 100 - HA GLN 401 far 0 92 0 - 4.8-14.4 QQG VAL 104 - HA GLN 401 far 0 95 0 - 5.1-14.6 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 5.1-5.5 QD1 LEU 122 - HA GLN 401 far 0 90 0 - 6.3-15.8 QD2 LEU 122 - HA GLN 401 far 0 89 0 - 7.5-15.8 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 1.9-4.7 2.1/3331=99, 1752=96, 3.1/3339=73, 3.1/3335=67...(32) QD2 LEU 96 - HA GLN 401 far 0 97 0 - 6.1-12.2 Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 1.9-4.0 4092/1.8=64, 3.1/4096=57, 3331/656=53, 3324=44...(30) QD1 LEU 96 - QG GLN 105 far 5 61 8 - 4.0-6.5 QD1 LEU 96 - HG2 GLN 401 far 2 93 3 - 4.3-14.3 QD1 LEU 96 - QG GLN 405 far 0 61 0 - 6.9-15.8 Violated in 1 structures by 0.01 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.92 A increased from 3.30 A): 3 out of 24 assignments used, quality = 0.97: QQG VAL 104 + HG2 GLN 101 OK 86 94 93 98 2.9-4.1 3596=64, 3591/3503=47, 3597/3.8=44, 4093/1.8=28...(16) QQG VAL 104 + QG GLN 105 OK 61 62 100 99 2.0-3.9 3600/2.1=61, 1219/1215=54, 3601/3.3=51, 5.3=41...(11) QD1 ILE 100 + HG2 GLN 101 OK 41 100 43 96 2.2-6.1 ~3476=35, 2725/3.0=35, 2725/1.8=33, 3489/4.9=32...(18) QG2 ILE 100 - HG2 GLN 401 far 7 92 8 - 4.3-14.2 QD1 ILE 100 - HG2 GLN 401 lone 7 100 35 19 2.9-12.6 1208/3.5=5, 3472/3505=4, 1200/3.5=4, 4093/1.8=3...(6) QQG VAL 104 - HG2 GLN 401 far 5 94 5 - 3.6-14.2 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 5.3-17.8 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.3-8.4 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 5.4-17.2 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 5.7-6.9 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 5.8-9.0 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 5.8-17.3 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 5.8-15.6 QQG VAL 104 - QG GLN 405 far 0 62 0 - 6.0-15.5 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 6.1-14.1 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.2-8.5 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.6-9.9 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.6-10.7 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 7.3-16.0 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 7.6-9.7 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.6-12.7 QG1 VAL 88 - QG GLN 405 far 0 48 0 - 9.6-15.0 QG1 VAL 88 - HG2 GLN 401 far 0 78 0 - 9.8-15.4 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 9.8-12.5 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 = 0.97: QD2 LEU 96 + HG2 GLN 101 OK 97 100 98 100 0.9-5.1 2.1/3503=98, 3.1/4096=88, ~4092=73, 1752/656=67...(31) QD2 LEU 96 - HG2 GLN 401 poor 14 100 43 33 4.0-11.9 1202/3.5=17, 1189/1183=8, 910/3337=5, 3472/3504=3...(6) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 6.2-8.5 QD2 LEU 96 - QG GLN 405 far 0 70 0 - 6.9-14.3 Violated in 2 structures by 0.07 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.89 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 96 + HB2 GLN 101 OK 97 100 98 100 3.3-4.7 3331/3.0=86, 3513/1.8=77, 3503/3.0=73, 4092/3.0=67...(37) QD1 LEU 96 - HB2 GLN 401 far 0 100 0 - 5.8-14.4 QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 96 + HB2 GLN 101 OK 88 90 98 100 1.9-6.1 2.1/3506=90, 4064/1.8=82, 1752/3.0=71, ~3331=69...(39) QD2 LEU 96 - HB2 GLN 401 far 16 90 18 - 5.5-12.0 QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.2-14.6 Violated in 1 structures by 0.04 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 14 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 104 - HA GLN 101 poor 18 92 20 - 2.7-4.4 HG LEU 118 - HA GLN 401 far 5 90 5 - 2.9-17.5 HB VAL 104 - HA GLN 401 far 0 92 0 - 5.0-18.6 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 5.3-7.9 HG LEU 118 - HA GLN 101 far 0 90 0 - 5.7-9.2 QB ARG 123 - HA GLN 401 far 0 76 0 - 6.0-19.4 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.3-9.3 HG LEU 122 - HA GLN 401 far 0 90 0 - 7.0-18.7 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 7.8-14.6 HB3 GLN 101 - HA GLN 401 far 0 100 0 - 8.0-21.4 QB ARG 123 - HA GLN 101 far 0 76 0 - 8.0-10.8 HB2 LEU 93 - HA GLN 401 far 0 83 0 - 8.3-22.4 HB3 GLU 125 - HA GLN 401 far 0 92 0 - 9.1-21.8 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 4.91 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 1.6-5.1 3339=97, 3.1/3331=85, 1.8/3335=73, 3.1/1752=64...(31) QB ALA 117 - HA GLN 401 poor 9 90 38 25 1.7-17.2 1490/1414=20, 849/3523=4 HB2 LEU 96 - HA GLN 401 far 0 99 0 - 7.1-17.7 QG ARG 108 - HA GLN 401 far 0 97 0 - 8.6-23.9 QB ALA 117 - HA GLN 101 far 0 90 0 - 8.7-11.3 Violated in 1 structures by 0.01 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 15 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 0 60 0 - 4.1-6.9 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.2-6.8 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 4.9-16.8 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 5.0-17.7 QG GLN 105 - HB3 GLU 425 far 0 36 0 - 6.4-24.2 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 7.0-11.1 HG2 GLU 114 - HB3 GLN 401 far 0 85 0 - 7.4-23.6 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 7.8-17.4 QG GLN 105 - HB3 GLN 401 far 0 60 0 - 8.1-22.6 HB2 PRO 98 - HB3 GLN 401 far 0 63 0 - 8.3-25.4 HB2 PRO 98 - HB3 GLU 425 far 0 38 0 - 8.5-22.9 HG2 GLN 101 - HB3 GLN 401 far 0 100 0 - 9.6-21.6 HG3 GLU 60 - HB3 GLN 101 far 0 89 0 - 9.7-15.8 HG2 GLN 101 - HB3 GLU 125 far 0 72 0 - 9.8-17.2 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 27 assignments used, quality = 0.90: QQG VAL 104 + HB3 GLN 101 OK 68 71 98 99 3.5-4.2 3501/3.0=48, 1211/1214=41, ~3598=38, 3596/3.0=38...(16) HB3 LEU 96 + HB3 GLN 101 OK 49 76 65 100 3.5-7.1 3.1/3513=48, 3599/3.0=44, ~4096=43, 3.1/3515=38...(30) QD1 ILE 100 + HB3 GLN 101 OK 35 89 40 99 3.8-6.5 ~3476=59, 2725/1.8=42, 3489/4.0=41, 2725/3.0=26...(17) QD2 LEU 122 - HB3 GLU 125 poor 14 36 38 - 2.9-6.7 QG2 ILE 100 - HB3 GLU 125 far 5 72 8 - 3.3-9.2 QD1 ILE 100 - HB3 GLN 401 lone 5 89 35 16 3.4-13.7 1208/4.6=6, 1200/4.6=4, 4093/3.0=3, 3504/3.0=2...(6) QD1 LEU 122 - HB3 GLU 125 far 5 38 13 - 2.6-8.5 QG2 ILE 100 - HB3 GLN 401 lone 5 100 28 17 2.8-15.8 1675/4.6=7, 1208/4.6=5, 3517/1.8=2, ~4093=1...(6) QD2 LEU 118 - HB3 GLN 401 far 4 87 5 - 3.4-18.6 QQG VAL 104 - HB3 GLN 401 far 2 71 3 - 4.3-15.5 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 5.4-12.1 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 5.8-15.2 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.8-7.0 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 5.9-9.9 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.9-8.5 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 6.1-16.6 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 6.3-16.7 QG2 ILE 100 - HB3 GLU 425 far 0 72 0 - 6.4-17.2 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 6.6-10.7 HB3 LEU 96 - HB3 GLN 401 far 0 76 0 - 7.1-17.7 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 7.8-17.0 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 8.0-11.1 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 8.2-15.3 QD2 LEU 122 - HB3 GLU 425 far 0 36 0 - 8.4-18.6 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 8.7-12.5 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 8.9-17.7 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 9.7-14.3 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 = 0.97: QD1 LEU 96 + HB3 GLN 101 OK 97 99 98 100 2.4-5.1 3331/3.0=87, 4062/1.8=82, 3503/3.0=81, 4092/3.0=74...(32) QD1 LEU 96 - HB3 GLN 401 far 0 99 0 - 6.1-15.9 QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.0-14.1 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 4 assignments used, quality = 0.72: QD2 LEU 96 + HB3 GLN 101 OK 72 85 85 100 3.1-6.5 2.1/3513=88, 4060/1.8=84, ~3506=70, ~4062=70...(34) QD2 LEU 96 - HB3 GLN 401 lone 4 85 30 14 5.3-13.4 1202/4.6=7, 3505/3.0=5, 3472/3512=1 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.0-13.5 QD2 LEU 96 - HB3 GLU 425 far 0 55 0 - 9.6-17.1 Violated in 17 structures by 0.30 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.2-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 7.8-14.6 HA GLN 101 - HB3 GLN 401 far 0 99 0 - 8.0-21.4 HA GLN 101 - HB3 GLU 425 far 0 71 0 - 9.1-21.8 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.49 A increased from 3.78 A): 3 out of 26 assignments used, quality = 0.97: QD1 ILE 100 + HB2 GLN 101 OK 80 89 90 100 2.6-5.7 2.1/3476=90, 3489/4.0=46, 2725=43, 4.9/3532=33...(19) QQG VAL 104 + HB2 GLN 101 OK 69 71 98 100 3.6-4.2 3501/3.0=52, ~3598=43, 3596/3.0=42, 3591/3506=40...(17) HB3 LEU 96 + HB2 GLN 101 OK 57 76 75 100 2.0-6.0 3.1/3506=56, ~4096=48, 3599/3.0=48, 3.1/3507=46...(35) QD2 LEU 122 - HB2 GLU 125 poor 11 44 25 - 2.9-7.7 QG2 ILE 100 - HB2 GLN 101 far 10 100 10 - 4.6-6.1 QD1 ILE 100 - HB2 GLN 401 lone 6 89 38 18 3.6-12.3 1208/4.6=6, 1200/4.6=4, 4093/3.0=3, 3512/1.8=3...(6) QG2 ILE 100 - HB2 GLN 401 lone 6 100 30 19 3.5-14.5 1675/4.6=7, 1208/4.6=6, 3512/1.8=2, ~3512=1...(6) QD2 LEU 118 - HB2 GLN 401 far 4 87 5 - 4.0-17.8 QQG VAL 104 - HB2 GLN 401 far 4 71 5 - 4.0-14.2 QD1 LEU 122 - HB2 GLU 125 far 3 46 8 - 3.5-8.9 QG2 ILE 100 - HB2 GLU 125 far 2 84 3 - 4.0-9.5 QD1 LEU 122 - HB2 GLN 401 far 2 63 3 - 5.0-15.5 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.7-8.4 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 5.8-9.7 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 6.4-16.4 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 6.6-15.4 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.6-12.4 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 6.8-11.4 QG2 ILE 100 - HB2 GLU 425 far 0 84 0 - 6.8-18.5 HB3 LEU 96 - HB2 GLN 401 far 0 76 0 - 7.6-16.0 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 7.7-11.0 QQG VAL 104 - HB2 GLU 425 far 0 53 0 - 8.5-18.3 QD2 LEU 122 - HB2 GLU 425 far 0 44 0 - 8.7-19.9 HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 8.7-17.0 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 8.9-13.6 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 9.1-18.9 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 5.50 A increased from 4.46 A): 1 out of 4 assignments used, quality = 0.97: HA PRO 97 + HG2 GLN 101 OK 97 100 100 97 4.0-5.9 6.1/4096=52, 6.4/3503=49, 4.5/4095=38, 5.7/1183=36...(9) HA PRO 97 - HG2 GLN 401 far 0 100 0 - 6.2-19.2 HA PRO 97 - QG GLN 405 far 0 71 0 - 8.2-19.8 HA PRO 97 - QG GLN 105 far 0 71 0 - 8.5-12.0 Violated in 3 structures by 0.04 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 1 out of 8 assignments used, quality = 0.58: H LEU 96 + HA GLN 101 OK 58 97 60 100 4.1-6.9 462=96, 4.9/3331=70, 3.8/3339=68, 3.8/3335=63...(14) HE22 GLN 59 - HA GLN 401 poor 16 97 30 53 4.2-19.3 1.7/3523=17, 3362/3335=13, 3353/3331=12, 3363/3339=11...(8) QD PHE 92 - HA GLN 101 far 10 99 10 - 5.2-8.3 H LEU 96 - HA GLN 401 far 5 97 5 - 4.9-16.8 HE22 GLN 107 - HA GLN 401 far 4 73 5 - 4.5-21.0 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.9-8.3 QD PHE 92 - HA GLN 401 far 0 99 0 - 8.2-14.5 HE22 GLN 59 - HA GLN 101 far 0 97 0 - 8.5-13.6 Violated in 2 structures by 0.08 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.8-4.3 230/3.6=75, 486/738=60, 242/5.0=50, 244=48...(18) H ILE 100 + HA GLN 101 OK 99 99 100 100 4.4-4.8 231/2.9=89, 244=49, 234/3331=48, 3532/3.0=46...(21) H ILE 100 - HA GLN 401 far 0 99 0 - 8.9-18.7 H ARG 103 - HA GLN 401 far 0 100 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 2 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 4.0-4.9 475=98, 3.5/656=84, 3.5/4089=82, 1197/3.0=81...(18) HE21 GLN 59 + HA GLN 401 OK 24 99 35 69 4.0-18.5 851/3335=34, 849/3339=30, 1.7/3521=16, 3355/3331=10...(7) HE21 GLN 101 - HA GLN 401 far 0 100 0 - 6.0-19.4 H ALA 95 - HA GLN 101 far 0 97 0 - 6.1-8.2 H LEU 122 - HA GLN 401 far 0 81 0 - 7.0-20.3 H LEU 122 - HA GLN 101 far 0 81 0 - 7.7-10.7 H ALA 95 - HA GLN 401 far 0 97 0 - 8.2-18.3 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 8.9-12.9 H GLY 57 - HA GLN 401 far 0 99 0 - 9.0-19.7 H GLY 57 - HA GLN 101 far 0 99 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.6-2.9 2.9=100 H ALA 116 - HA GLN 401 far 0 100 0 - 5.8-16.2 H GLN 59 - HA GLN 401 far 0 93 0 - 5.9-16.8 H ALA 116 - HA GLN 101 far 0 100 0 - 6.9-10.5 H GLN 59 - HA GLN 101 far 0 93 0 - 7.4-11.7 H GLN 101 - HA GLN 401 far 0 99 0 - 8.5-19.5 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.4-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.4-7.2 H GLY 106 - HA GLN 401 far 0 96 0 - 8.2-24.2 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 99 3.1-3.7 738=82, 3.2/3597=51, 3576/3598=43, 494/516=40...(14) H GLY 121 - HA GLN 401 far 2 90 3 - 4.7-20.4 H VAL 104 - HA GLN 401 far 0 90 0 - 7.5-20.5 H GLY 121 - HA GLN 101 far 0 90 0 - 8.0-11.8 H ARG 124 - HA GLN 101 far 0 83 0 - 8.4-12.3 H ARG 124 - HA GLN 401 far 0 83 0 - 9.8-22.5 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 8 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 97 100 98 100 4.3-5.7 231/3531=91, 3532/1.8=72, 234/3513=53, 6.8=45...(18) H ARG 103 + HB3 GLN 101 OK 96 99 98 100 4.2-5.7 458/1214=87, 1794/5.6=59, 244/3.0=40, 4102/3.0=38...(11) H ARG 103 - HB3 GLU 125 far 11 70 15 - 4.2-13.1 H ILE 100 - HB3 GLU 125 far 5 72 8 - 5.3-12.5 H ILE 100 - HB3 GLN 401 far 0 100 0 - 6.6-20.4 H ARG 103 - HB3 GLU 425 far 0 70 0 - 6.8-22.8 H ARG 103 - HB3 GLN 401 far 0 99 0 - 8.1-23.2 H ILE 100 - HB3 GLU 425 far 0 72 0 - 8.8-18.7 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 1.7-4.0 1214=97, 3533/1.8=79, 457/3531=58, 4104/3.0=51...(18) H ALA 102 - HB3 GLU 125 far 0 71 0 - 5.1-14.9 H GLY 106 - HB3 GLN 401 far 0 83 0 - 5.5-25.0 H ALA 102 - HB3 GLU 425 far 0 71 0 - 6.3-22.7 H GLY 106 - HB3 GLU 125 far 0 53 0 - 6.4-15.5 H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.1-8.4 H GLY 106 - HB3 GLU 425 far 0 53 0 - 8.9-26.4 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.5-3.5 4.0=80, 3535/1.8=76, 457/1214=49, 4109/3.0=42...(26) H GLY 127 - HB3 GLU 125 far 1 51 3 - 4.1-8.0 H GLN 101 - HB3 GLU 125 far 0 63 0 - 5.9-13.4 H ALA 116 - HB3 GLN 401 far 0 100 0 - 6.2-18.9 H GLN 59 - HB3 GLN 401 far 0 81 0 - 6.6-19.2 H GLN 101 - HB3 GLN 401 far 0 93 0 - 8.0-21.2 H GLN 101 - HB3 GLU 425 far 0 63 0 - 8.7-20.3 H ALA 116 - HB3 GLN 101 far 0 100 0 - 9.0-13.1 H GLY 127 - HB3 GLN 101 far 0 81 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.33 A increased from 4.07 A): 2 out of 8 assignments used, quality = 1.00: H ILE 100 + HB2 GLN 101 OK 100 100 100 100 3.6-4.3 231/3535=76, 3492/3476=59, 234/3506=36, 244/3.0=32...(20) H ARG 103 + HB2 GLN 101 OK 33 99 35 96 4.3-5.4 458/3533=60, 1794/5.6=40, 244/3.0=31, 3529/1.8=28...(12) H ARG 103 - HB2 GLU 125 far 0 82 0 - 5.1-14.8 H ILE 100 - HB2 GLU 125 far 0 84 0 - 5.4-14.1 H ILE 100 - HB2 GLN 401 far 0 100 0 - 7.3-18.7 H ARG 103 - HB2 GLN 401 far 0 99 0 - 7.3-21.4 H ARG 103 - HB2 GLU 425 far 0 82 0 - 7.4-24.4 H ILE 100 - HB2 GLU 425 far 0 84 0 - 9.0-20.3 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 9 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.4-3.5 1214/1.8=86, 4.4=77, 467/4.0=52, 4104/3.0=41...(20) H ALA 102 - HB2 GLU 125 far 0 77 0 - 5.1-16.6 H GLY 106 - HB2 GLU 125 far 0 49 0 - 5.7-16.9 H GLY 106 - HB2 GLN 401 far 0 65 0 - 5.9-23.3 H ALA 102 - HB2 GLU 425 far 0 77 0 - 7.3-24.3 H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.0-9.1 H GLY 106 - HB2 GLU 425 far 0 49 0 - 9.3-28.0 H LEU 62 - HB2 GLN 101 far 0 68 0 - 9.6-13.4 H ALA 102 - HB2 GLN 401 far 0 96 0 - 9.6-22.2 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 11 assignments used, quality = 0.00: H GLY 121 + HB2 GLN 401 far 10 81 13 - 2.9-21.4 H GLY 128 + HB2 GLU 125 far 6 83 8 - 2.7-9.2 H VAL 104 + HB2 GLN 401 far 0 81 0 - 5.2-19.9 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.4-5.9 H GLY 121 + HB2 GLU 125 far 0 62 0 - 5.9-12.3 H VAL 104 + HB2 GLU 125 far 0 62 0 - 6.3-14.3 H ALA 115 + HB2 GLN 401 far 0 100 0 - 6.9-19.3 H GLY 128 + HB2 GLN 101 far 0 100 0 - 9.1-20.0 H VAL 104 + HB2 GLU 425 far 0 62 0 - 9.6-24.2 H GLY 121 + HB2 GLN 101 far 0 81 0 - 9.6-13.0 H GLY 128 + HB2 GLU 425 far 0 83 0 - 9.7-31.6 Violated in 15 structures by 0.54 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 2.1-2.5 4.0=69, 3531/1.8=65, 3493/3476=34, 457/3533=33...(26) H GLY 127 - HB2 GLU 125 far 8 44 18 - 2.4-7.3 H ALA 116 - HB2 GLN 401 far 0 95 0 - 6.0-18.0 H GLN 101 - HB2 GLU 125 far 0 59 0 - 6.0-15.0 H GLN 59 - HB2 GLN 401 far 0 60 0 - 7.0-17.7 H GLN 101 - HB2 GLN 401 far 0 78 0 - 8.7-19.4 H ALA 116 - HB2 GLN 101 far 0 95 0 - 9.1-12.5 H GLY 127 - HB2 GLN 101 far 0 60 0 - 9.7-20.1 H GLN 59 - HB2 GLN 101 far 0 60 0 - 9.8-12.2 H GLN 101 - HB2 GLU 425 far 0 59 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.7-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 4.1-10.3 QE PHE 47 - HA LEU 86 far 0 63 0 - 4.6-7.7 H ILE 100 - HA ARG 103 far 0 100 0 - 6.9-7.6 H GLU 67 - HA LEU 386 far 0 33 0 - 8.7-18.3 QE PHE 47 - HA LEU 386 far 0 63 0 - 8.7-13.2 H ILE 100 - HA ARG 403 far 0 100 0 - 9.0-21.7 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 9 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.4-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 4.9-12.8 H GLY 121 - HA ARG 403 far 0 99 0 - 7.2-23.1 H ALA 115 - HA LEU 386 far 0 38 0 - 7.5-20.6 H GLY 121 - HA ARG 103 far 0 99 0 - 8.5-11.8 H LEU 73 - HA LEU 86 far 0 54 0 - 8.9-11.4 H ARG 70 - HA LEU 86 far 0 62 0 - 8.9-10.9 H ARG 124 - HA ARG 403 far 0 63 0 - 9.4-24.6 H ARG 70 - HA LEU 386 far 0 62 0 - 9.4-16.9 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 16 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 98 - HB3 ARG 403 far 2 81 3 - 4.1-23.2 HA LEU 118 - HB3 ARG 403 far 0 97 0 - 5.2-19.8 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 5.7-16.0 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 6.5-9.6 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.6-8.7 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 7.3-16.6 HA GLU 67 - QB ARG 346 far 0 29 0 - 7.4-21.1 HA GLU 67 - QB ARG 46 far 0 29 0 - 7.6-10.5 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.1-12.1 HA ARG 103 - HB2 ARG 424 far 0 46 0 - 8.2-28.5 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 8.2-11.1 HA2 GLY 57 - HB3 ARG 103 far 0 68 0 - 9.0-14.9 HA LEU 118 - HB2 ARG 424 far 0 42 0 - 9.3-22.7 HA PRO 98 - HB2 ARG 424 far 0 31 0 - 9.7-27.7 HA PRO 98 - HB2 ARG 124 far 0 31 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 3 out of 12 assignments used, quality = 0.92: QD1 LEU 122 + HB2 ARG 103 OK 72 85 90 95 1.7-4.0 4007/3.3=32, 3556/1.8=27, ~4008=20, 3994/3568=19...(25) QD2 LEU 122 + HB2 ARG 103 OK 54 83 73 90 1.5-4.9 4008/3.3=33, 3556/1.8=23, ~4007=20, ~3556=16...(20) QQG VAL 104 + HB2 ARG 103 OK 37 90 45 90 2.9-4.9 3.2/3569=38, 5.2=25, 5.4/3568=21, ~3567=18...(15) QG2 ILE 100 - HB2 ARG 103 far 14 96 15 - 2.3-5.8 QD2 LEU 118 - HB2 ARG 403 far 2 65 3 - 3.7-19.6 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.4-7.7 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 5.4-8.9 QD2 LEU 122 - HB2 ARG 403 far 0 83 0 - 6.6-17.9 QD1 ILE 100 - HB2 ARG 403 far 0 99 0 - 7.2-12.8 QD1 LEU 122 - HB2 ARG 403 far 0 85 0 - 7.3-17.4 QG2 ILE 100 - HB2 ARG 403 far 0 96 0 - 8.5-15.2 QQG VAL 104 - HB2 ARG 403 far 0 90 0 - 8.7-15.9 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 13 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.5-3.8 3.9=97, 3552/2.5=65, 3545/1.8=45, ~235=45...(17) HA PRO 98 - HG3 ARG 423 far 10 76 13 - 3.2-20.9 HA2 GLY 57 - HG3 ARG 123 far 2 64 3 - 4.4-10.0 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 5.6-9.1 HA LEU 118 - HG3 ARG 403 far 0 97 0 - 5.8-21.1 HA LEU 118 - HG3 ARG 423 far 0 94 0 - 6.5-17.3 HA PRO 98 - HG3 ARG 403 far 0 81 0 - 6.5-23.2 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.5-10.4 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.8-9.6 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 7.0-15.5 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 7.4-14.1 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 8.3-15.1 HA ARG 103 - HG3 ARG 423 far 0 98 0 - 9.1-22.4 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 16 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.1-4.0 3.9=100 HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.6-4.2 3.7=100 HA PRO 98 - HG2 ARG 423 far 9 74 13 - 3.6-21.9 HA2 GLY 57 - HG2 ARG 123 far 3 62 5 - 4.1-10.0 HA LEU 118 - HG2 ARG 403 far 0 97 0 - 5.6-21.6 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 5.8-9.1 HA LEU 118 - HG2 ARG 423 far 0 92 0 - 6.0-17.6 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 6.3-10.7 HA PRO 98 - HG2 ARG 403 far 0 81 0 - 6.6-24.0 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.8-9.6 HA LEU 86 - HG LEU 386 far 0 62 0 - 6.9-18.4 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 7.4-12.9 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 7.5-14.6 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 8.2-15.5 HA ARG 103 - HG2 ARG 423 far 0 97 0 - 8.3-23.0 HA GLU 67 - HG LEU 386 far 0 31 0 - 8.8-20.5 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): 3 out of 17 assignments used, quality = 0.90: QD1 LEU 122 + QD ARG 103 OK 65 65 100 99 1.7-4.1 2.1/4008=73, 4007=65, 3543/3.3=28, 3556/3.3=21...(22) QD2 LEU 122 + QD ARG 103 OK 59 63 95 98 1.8-4.1 2.1/4007=70, 4008=63, 3543/3.3=21, 3556/3.3=18...(20) QG2 ILE 100 + QD ARG 103 OK 28 100 33 86 2.2-5.7 3.2/3461=29, 1614=26, ~3548=25, ~3549=23...(11) QQG VAL 104 - QD ARG 103 far 6 73 8 - 3.1-5.8 QD1 ILE 100 - QD ARG 103 far 2 90 3 - 4.5-7.5 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 4.7-9.3 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 5.5-16.8 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 6.4-9.5 QG2 ILE 100 - QD ARG 403 far 0 100 0 - 6.5-13.8 QD1 ILE 100 - QD ARG 403 far 0 90 0 - 6.8-12.0 QD2 LEU 122 - QD ARG 403 far 0 63 0 - 6.9-14.6 QD1 LEU 122 - QD ARG 403 far 0 65 0 - 6.9-15.5 QQG VAL 104 - QD ARG 403 far 0 73 0 - 8.1-15.0 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 9.2-12.8 HB3 LEU 96 - QD ARG 403 far 0 73 0 - 9.3-16.4 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.8-14.3 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 17 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 4.8-8.6 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 4.9-9.7 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.2-9.6 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 5.4-14.5 HA LEU 73 - HG LEU 86 far 0 53 0 - 5.6-10.0 QD ARG 103 - HG2 ARG 423 far 0 94 0 - 6.8-19.3 QD ARG 124 - HG2 ARG 403 far 0 57 0 - 6.9-24.4 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.2-10.1 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 7.7-15.8 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 7.8-14.2 QD ARG 124 - HG2 ARG 423 far 0 52 0 - 7.9-20.6 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 8.2-20.9 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 8.8-14.8 HA LEU 73 - HG LEU 386 far 0 53 0 - 9.1-16.8 HD3 PRO 97 - HG2 ARG 403 far 0 92 0 - 9.7-18.0 QD ARG 103 - HG2 ARG 403 far 0 99 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 1 out of 16 assignments used, quality = 0.73: HA ILE 100 + HG2 ARG 103 OK 73 97 78 97 1.8-5.1 3549/1.8=54, 3455/2.9=50, 421=34, 3551/2.5=31...(19) QA GLY 121 - HG2 ARG 123 poor 15 67 23 - 3.6-6.2 HA ILE 100 - HG2 ARG 123 poor 11 92 23 54 3.3-9.7 3.2/625=18, ~4039=15, ~3554=10, 3549/1.8=10...(8) QA GLY 121 - HG2 ARG 423 far 2 67 3 - 2.0-14.8 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 5.3-11.2 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 5.3-22.1 HB3 SER 79 - HG LEU 86 far 0 65 0 - 6.4-11.3 HB3 SER 79 - HG LEU 386 far 0 65 0 - 6.6-19.1 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 7.0-19.2 HB3 SER 111 - HG LEU 386 far 0 63 0 - 7.3-21.6 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.4-9.5 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 8.2-18.0 HA PRO 112 - HG LEU 386 far 0 46 0 - 8.6-18.9 HA GLN 105 - HG2 ARG 423 far 0 60 0 - 8.7-24.4 HB3 SER 111 - HG LEU 86 far 0 63 0 - 8.9-14.3 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.8-12.4 Violated in 9 structures by 0.39 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.99: HA ILE 100 + HG3 ARG 103 OK 99 100 100 99 1.9-4.5 3548/1.8=72, 3455/2.9=61, 3461/2.5=38, 737/4.8=36...(17) HA ILE 100 - HG3 ARG 123 poor 18 98 30 62 2.9-10.6 3.2/3554=19, ~4039=18, ~625=15, 3548/1.8=11...(8) HA ILE 100 - HG3 ARG 423 far 0 98 0 - 8.4-17.3 Violated in 4 structures by 0.03 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 4.2-8.9 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 4.8-10.5 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.2-9.4 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 5.4-13.6 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 6.2-15.0 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 6.7-10.7 QD ARG 124 - HG3 ARG 403 far 0 57 0 - 7.0-22.9 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 7.2-18.8 QD ARG 124 - HG3 ARG 423 far 0 54 0 - 7.7-19.4 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.85 A increased from 3.42 A): 2 out of 5 assignments used, quality = 0.83: HA ILE 100 + QD ARG 103 OK 59 100 60 98 1.9-4.8 3548/2.5=55, 3549/2.5=48, 3455/3.3=47, 3461=34...(18) HA ARG 46 + QD ARG 46 OK 58 61 100 96 3.2-4.0 4.4=66, 2.9/661=57, ~664=38, ~1961=32...(6) HA GLN 71 - QD ARG 46 far 0 55 0 - 6.0-9.8 HA ILE 100 - QD ARG 403 far 0 100 0 - 9.1-17.9 HA PRO 112 - QD ARG 103 far 0 63 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.98: HA ARG 103 + QD ARG 103 OK 98 99 100 100 1.9-4.1 445=85, 3544/2.5=58, 3.0/3560=37, 3545/2.5=35...(16) HA GLU 99 - QD ARG 103 far 11 76 15 - 2.5-6.4 HA PRO 98 - QD ARG 103 far 0 95 0 - 4.8-8.6 HA LEU 118 - QD ARG 103 far 0 87 0 - 5.0-9.4 HA PRO 98 - QD ARG 403 far 0 95 0 - 5.3-20.6 HA GLU 99 - QD ARG 403 far 0 76 0 - 5.9-19.1 HA LEU 118 - QD ARG 403 far 0 87 0 - 6.8-18.1 Violated in 3 structures by 0.05 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.69 A increased from 3.28 A): 5 out of 27 assignments used, quality = 0.96: QG2 ILE 100 + HG3 ARG 123 OK 65 98 85 78 1.7-6.5 4039/2.5=29, 625/1.8=27, ~2729=26, 1675/7.4=10...(10) QD1 LEU 122 + HG3 ARG 103 OK 57 65 90 96 2.0-4.3 4007/2.5=37, ~4008=35, 3543/2.9=27, 3556/2.9=21...(20) QD2 LEU 122 + HG3 ARG 103 OK 43 63 75 92 1.9-4.6 4008/2.5=37, ~4007=34, 3543/2.9=20, 3556/2.9=18...(17) QG2 ILE 100 + HG3 ARG 103 OK 34 100 40 84 2.8-5.8 3.2/3549=38, ~3548=27, ~3455=20, 1614/2.5=15...(11) QD2 LEU 122 + HG3 ARG 123 OK 25 59 53 79 1.9-7.1 5.1/3563=29, 3079/5.3=27, 4039/2.5=21, 934/3.7=19...(10) QD1 ILE 100 - HG3 ARG 123 far 13 86 15 - 2.5-6.5 QQG VAL 104 - HG3 ARG 103 far 9 73 13 - 3.0-6.0 QD1 ILE 100 - HG3 ARG 423 far 2 86 3 - 3.9-11.1 QD1 LEU 122 - HG3 ARG 123 far 2 61 3 - 3.8-7.6 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 4.4-7.3 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 4.6-19.2 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 5.7-12.0 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 5.7-14.8 QD2 LEU 122 - HG3 ARG 403 far 0 63 0 - 5.8-17.5 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.8-8.7 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 5.9-12.1 QD1 LEU 122 - HG3 ARG 403 far 0 65 0 - 6.3-17.8 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 6.3-10.2 HB3 LEU 96 - HG3 ARG 423 far 0 69 0 - 6.4-16.3 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 6.6-10.2 QD2 LEU 118 - HG3 ARG 423 far 0 81 0 - 7.4-17.1 QD2 LEU 122 - HG3 ARG 423 far 0 59 0 - 7.6-16.1 QG2 ILE 100 - HG3 ARG 403 far 0 100 0 - 8.1-15.4 QD1 ILE 100 - HG3 ARG 403 far 0 90 0 - 8.3-13.9 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.5-11.1 QD1 LEU 122 - HG3 ARG 423 far 0 61 0 - 8.7-15.2 QQG VAL 104 - HG3 ARG 403 far 0 73 0 - 8.7-16.6 Violated in 2 structures by 0.05 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 5 out of 30 assignments used, quality = 0.93: QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 45 95 55 87 2.2-5.7 4008/2.5=38, ~4007=22, 4011/2.9=16, 4012=16...(15) QG2 ILE 100 + HG2 ARG 123 OK 42 78 80 68 1.8-6.1 625=22, 4039/2.5=20, ~2729=16, 3554/1.8=12...(11) QD2 LEU 122 + HG2 ARG 123 OK 27 89 45 67 1.7-7.6 934/3.7=20, 5.1/3565=19, 3079/5.3=17, 4039/2.5=15...(10) QD1 LEU 122 + HG2 ARG 103 OK 22 96 25 92 1.8-4.8 4007/2.5=37, ~4008=22, 3994/235=20, 3543/2.9=19...(18) QG2 ILE 100 - HG2 ARG 103 poor 19 85 23 - 2.6-6.3 QD1 ILE 100 - HG2 ARG 123 far 5 97 5 - 3.2-6.7 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.0-5.9 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.1-7.1 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 4.2-7.9 QD2 LEU 86 - HG LEU 386 far 0 61 0 - 4.4-13.7 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 5.3-11.7 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.4-8.3 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 5.5-15.0 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 5.7-12.3 QD2 LEU 122 - HG2 ARG 403 far 0 95 0 - 5.9-16.1 QD1 LEU 122 - HG2 ARG 403 far 0 96 0 - 5.9-16.9 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.2-8.5 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 6.5-9.8 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 6.7-12.6 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 7.4-11.4 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 7.5-15.5 QG2 ILE 100 - HG2 ARG 403 far 0 85 0 - 7.8-15.8 QD2 LEU 122 - HG2 ARG 423 far 0 89 0 - 7.9-16.3 QD1 ILE 100 - HG2 ARG 403 far 0 100 0 - 7.9-14.7 QQG VAL 104 - HG2 ARG 403 far 0 98 0 - 8.7-16.1 QG2 VAL 77 - HG LEU 386 far 0 64 0 - 9.2-14.6 QG1 VAL 77 - HG LEU 386 far 0 44 0 - 9.8-13.7 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 24 assignments used, quality = 0.98: QD1 LEU 122 + HB3 ARG 103 OK 87 96 93 98 1.5-3.8 4007/3.3=39, 4006/3944=33, 3543/1.8=33, 3994/3566=25...(26) QD2 LEU 122 + HB3 ARG 103 OK 74 95 83 95 1.7-5.0 4008/3.3=40, 4011=25, 3543/1.8=24, ~4007=22...(20) QQG VAL 104 + HB3 ARG 103 OK 32 98 35 92 3.1-4.8 3.2/3567=33, 5.2=28, ~3569=25, 5.4/3566=23...(15) QG2 ILE 100 - HB3 ARG 103 poor 18 85 33 67 3.1-5.2 ~3455=25, ~3548=15, ~3549=14, ~3461=10...(10) QD2 LEU 122 - HB2 ARG 124 far 5 40 13 - 3.4-7.1 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 4.2-6.7 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 4.9-9.4 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.4-9.1 QD2 LEU 122 - HB2 ARG 424 far 0 40 0 - 5.4-20.9 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.4-11.9 QD1 ILE 100 - HB2 ARG 424 far 0 46 0 - 6.9-17.0 QD1 LEU 122 - HB3 ARG 403 far 0 96 0 - 7.0-17.5 QD2 LEU 122 - HB3 ARG 403 far 0 95 0 - 7.5-16.8 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 7.7-11.3 QD1 LEU 122 - HB2 ARG 424 far 0 40 0 - 7.9-20.6 QD1 ILE 100 - HB3 ARG 403 far 0 100 0 - 8.0-13.4 QQG VAL 104 - HB2 ARG 424 far 0 43 0 - 8.2-20.0 QG2 ILE 100 - HB3 ARG 403 far 0 85 0 - 8.5-15.0 QG2 ILE 100 - HB2 ARG 424 far 0 33 0 - 8.5-17.3 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 8.7-11.0 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.2-13.2 QQG VAL 104 - HB3 ARG 403 far 0 98 0 - 9.4-16.7 QG2 VAL 77 - QB ARG 46 far 0 61 0 - 9.6-13.0 Violated in 3 structures by 0.10 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 9 assignments used, quality = 0.80: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-2.9 2.9=100 HB3 LEU 89 + HA LEU 86 OK 36 68 70 74 2.2-5.5 1886=36, 1146/408=32, 1.8/1888=27, 1131/3088=13 HB3 LEU 89 - HA LEU 386 far 0 68 0 - 5.7-18.5 HB3 LEU 86 - HA LEU 386 far 0 69 0 - 6.5-19.0 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 7.1-16.2 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 7.6-10.8 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 8.1-14.0 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 8.2-14.4 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 102 + HA ARG 103 OK 98 100 100 98 3.6-3.8 242/3.0=71, 5.1=45, ~230=28, ~458=27...(12) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 5.9-8.6 HB3 LEU 118 - HA ARG 403 far 0 85 0 - 8.2-23.5 QB ALA 102 - HA ARG 403 far 0 100 0 - 8.2-23.1 Violated in 1 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 21 assignments used, quality = 0.92: QD2 LEU 86 + HA LEU 86 OK 69 69 100 99 2.1-3.5 827=68, 3077/3.0=52, 1105/3.6=39, ~342=32...(16) QD1 LEU 122 + HA ARG 103 OK 61 85 80 90 2.6-5.2 4007/3552=32, 3994/3.0=26, 3543/3.0=25, 3556/3.0=22...(17) QD2 LEU 122 + HA ARG 103 OK 32 83 45 87 3.1-6.7 4008/3552=32, 827=22, ~3994=19, 3543/3.0=19...(14) QG1 VAL 88 - HA LEU 86 far 1 52 3 - 3.6-7.5 QG1 VAL 88 - HA LEU 386 far 0 52 0 - 4.1-11.0 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.3-4.6 QD2 LEU 118 - HA ARG 403 far 0 65 0 - 4.8-20.0 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.0-7.0 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 5.9-13.9 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 6.4-8.8 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.4-8.4 QD2 LEU 122 - HA ARG 403 far 0 83 0 - 8.5-19.0 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 8.7-11.5 QD1 LEU 122 - HA ARG 403 far 0 85 0 - 8.7-19.7 QG2 ILE 100 - HA ARG 403 far 0 96 0 - 8.8-16.8 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.5-12.2 QD1 ILE 100 - HA ARG 403 far 0 99 0 - 9.5-15.1 QD2 LEU 118 - HA LEU 386 far 0 38 0 - 9.6-20.4 QQG VAL 104 - HA LEU 386 far 0 57 0 - 9.7-17.9 QQG VAL 104 - HA ARG 403 far 0 90 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 2 out of 9 assignments used, quality = 0.98: H ARG 103 + QD ARG 103 OK 97 97 100 100 1.9-4.6 235/2.5=95, 3.0/3552=77, 3566/3.3=69, 3568/3.3=67...(21) H ILE 100 + QD ARG 103 OK 21 100 23 93 3.9-6.9 3.0/3461=40, ~3548=36, ~3549=33, ~3455=31...(12) H TRP 72 - QD ARG 46 far 0 75 0 - 6.4-10.0 H ILE 100 - QD ARG 403 far 0 100 0 - 6.9-17.1 QE PHE 47 - QD ARG 46 far 0 97 0 - 7.5-9.3 H GLU 67 - QD ARG 46 far 0 75 0 - 7.9-12.9 H GLU 67 - QD ARG 346 far 0 75 0 - 9.1-21.9 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 9.9-11.2 H ARG 103 - QD ARG 403 far 0 97 0 - 10.0-20.8 Violated in 2 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 2.3-5.0 729=91, 3.6/3552=79, 3569/3.3=79, 3567/3.3=62...(13) H ARG 124 - QD ARG 103 poor 16 71 45 49 1.8-9.4 7.7/4008=27, 7.7/4007=27, 1676/3546=4 H GLY 121 - QD ARG 103 far 2 97 3 - 5.0-9.9 H GLY 121 - QD ARG 403 far 2 97 3 - 5.6-19.3 H GLU 41 - QD ARG 46 far 0 88 0 - 6.9-8.0 H ARG 70 - QD ARG 46 far 0 87 0 - 7.1-11.4 H LEU 73 - QD ARG 46 far 0 87 0 - 8.2-10.8 H ARG 124 - QD ARG 403 far 0 71 0 - 8.8-20.3 Violated in 1 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): 2 out of 7 assignments used, quality = 0.88: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 1.8-4.5 235/1.8=91, 3.0/3544=64, 5.0=55, 3566/2.9=50...(21) H ILE 100 + HG3 ARG 103 OK 21 93 25 92 3.9-6.6 3.0/3549=49, ~3548=36, ~3455=28, ~3461=20...(12) H ILE 100 - HG3 ARG 123 far 4 89 5 - 4.1-10.6 H ARG 103 - HG3 ARG 123 far 0 81 0 - 6.4-12.7 H ARG 103 - HG3 ARG 423 far 0 81 0 - 6.8-20.7 H ILE 100 - HG3 ARG 423 far 0 89 0 - 6.9-16.7 H ILE 100 - HG3 ARG 403 far 0 93 0 - 9.3-19.3 Violated in 1 structures by 0.02 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 2.0-4.5 3565/1.8=79, 3.0/1232=69, 1300/2.5=56, 5.0=55...(15) H ARG 123 - HG3 ARG 103 far 14 97 15 - 2.4-9.6 H LEU 118 - HG3 ARG 123 far 0 83 0 - 7.9-11.2 H LEU 118 - HG3 ARG 103 far 0 87 0 - 7.9-11.4 H LEU 118 - HG3 ARG 423 far 0 83 0 - 8.2-16.6 H LEU 118 - HG3 ARG 403 far 0 87 0 - 8.3-20.6 H ARG 123 - HG3 ARG 423 far 0 93 0 - 8.5-17.1 H ARG 123 - HG3 ARG 403 far 0 97 0 - 8.8-21.6 Violated in 3 structures by 0.04 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 2 out of 14 assignments used, quality = 0.89: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 1.9-3.9 235=84, 3562/1.8=58, 4.0/448=54, 3566/2.9=47...(20) HZ2 TRP 72 + HG LEU 86 OK 25 60 45 93 1.4-7.9 3074/3.0=42, 3072/3.0=42, 3081/2.1=36, 3078/2.1=28...(11) HH2 TRP 72 - HG LEU 86 poor 19 44 43 - 2.6-7.5 H ILE 100 - HG2 ARG 103 far 12 93 13 - 4.0-7.3 H ILE 100 - HG2 ARG 123 far 2 87 3 - 3.8-11.1 QE PHE 47 - HG LEU 86 far 2 63 3 - 3.9-9.0 H ARG 103 - HG2 ARG 423 far 0 78 0 - 6.3-21.4 H ARG 103 - HG2 ARG 123 far 0 78 0 - 6.7-11.4 H ILE 100 - HG2 ARG 423 far 0 87 0 - 7.3-17.6 QE PHE 47 - HG LEU 386 far 0 63 0 - 7.6-14.1 HH2 TRP 72 - HG LEU 386 far 0 44 0 - 8.3-16.6 H GLU 67 - HG LEU 386 far 0 58 0 - 8.7-19.7 H ILE 100 - HG2 ARG 403 far 0 93 0 - 8.9-20.0 HZ2 TRP 72 - HG LEU 386 far 0 60 0 - 9.4-17.8 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 10 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.9-4.1 4043/1.8=73, 1301=57, 1300/2.5=54, 612/2.5=50...(15) H ARG 123 - HG2 ARG 103 far 17 97 18 - 2.2-10.3 H ARG 123 - HG2 ARG 423 far 0 91 0 - 7.4-17.9 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.7-12.0 H LEU 118 - HG2 ARG 403 far 0 87 0 - 8.0-20.6 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.0-10.5 H LEU 118 - HG2 ARG 423 far 0 80 0 - 8.1-17.4 H ARG 123 - HG2 ARG 403 far 0 97 0 - 8.9-23.2 H GLU 114 - HG LEU 386 far 0 56 0 - 9.4-21.8 H ALA 61 - HG2 ARG 123 far 0 62 0 - 10.0-13.8 Violated in 4 structures by 0.02 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 13 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 4.0=78, 235/2.9=71, 3568/1.8=70, 239/3.0=56...(23) H ILE 100 - HB3 ARG 103 far 0 100 0 - 4.4-7.3 QE PHE 47 - QB ARG 46 far 0 56 0 - 6.2-7.7 H TRP 72 - QB ARG 46 far 0 55 0 - 6.5-9.5 H ARG 103 - HB2 ARG 124 far 0 46 0 - 6.6-14.5 H ILE 100 - HB3 ARG 403 far 0 100 0 - 7.1-19.5 H GLU 67 - QB ARG 46 far 0 29 0 - 7.6-10.8 H ILE 100 - HB2 ARG 124 far 0 45 0 - 7.6-13.5 H GLU 67 - QB ARG 346 far 0 29 0 - 7.9-19.9 H ARG 103 - HB2 ARG 424 far 0 46 0 - 8.8-27.2 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 9.1-11.0 QE PHE 47 - QB ARG 346 far 0 56 0 - 9.9-15.6 H ARG 103 - HB3 ARG 403 far 0 100 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 12 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.3-3.8 3569/1.8=75, 4.7=62, 486/3566=59, 729/3.3=37...(13) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.3-4.0 4.0=95, 1338/1.8=44, 1339/2.5=43, ~573=33...(11) H ARG 124 - HB3 ARG 103 far 12 71 18 - 3.5-10.1 H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.9-10.0 H GLY 121 - HB3 ARG 103 far 0 97 0 - 6.6-9.2 H ARG 70 - QB ARG 46 far 0 52 0 - 6.7-9.7 H GLY 121 - HB2 ARG 424 far 0 41 0 - 7.1-20.6 H GLY 121 - HB3 ARG 403 far 0 97 0 - 7.3-20.4 H VAL 104 - HB2 ARG 124 far 0 41 0 - 7.3-14.4 H LEU 73 - QB ARG 46 far 0 52 0 - 7.6-10.2 H GLU 41 - QB ARG 46 far 0 53 0 - 7.7-9.4 H VAL 104 - HB2 ARG 424 far 0 41 0 - 9.9-26.6 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.80 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.6 4.0=86, 3566/1.8=77, 235/2.9=74, 239/3.0=58...(23) H ILE 100 - HB2 ARG 103 far 2 100 3 - 4.3-6.7 H ILE 100 - HB2 ARG 403 far 0 100 0 - 6.7-18.8 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 99 2.2-3.9 4.7=63, 3567/1.8=60, 486/3568=57, 4.8/448=40...(15) H ARG 124 - HB2 ARG 103 far 9 71 13 - 3.4-10.4 H GLY 121 - HB2 ARG 403 far 0 97 0 - 6.2-20.5 H GLY 121 - HB2 ARG 103 far 0 97 0 - 6.3-10.1 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 7 assignments used, quality = 0.96: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.7-4.9 5.3=78, 3.0/3572=57, ~486=49, ~3569=43...(17) HA LEU 118 + HA VAL 104 OK 36 73 50 99 3.9-6.6 3.9/3941=73, 3.0/3586=69, ~3593=56, 3.9/3938=50...(11) HA PRO 98 - HA VAL 404 far 5 99 5 - 2.2-22.3 HA LEU 118 - HA VAL 404 far 0 73 0 - 5.6-20.4 HA GLU 99 - HA VAL 404 far 0 89 0 - 6.9-22.1 HA GLU 99 - HA VAL 104 far 0 89 0 - 8.8-10.3 HA PRO 98 - HA VAL 104 far 0 99 0 - 9.2-10.3 Violated in 1 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.7-3.3 488=100, 1.7/489=97, 2.3/3588=78, 512/3.6=60...(15) HZ PHE 92 - HA VAL 104 far 2 99 3 - 4.9-8.9 HE22 GLN 59 - HA VAL 404 far 0 93 0 - 6.7-20.3 QD PHE 92 - HA VAL 104 far 0 87 0 - 7.5-9.6 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 8.0-14.0 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.48 A increased from 5.15 A): 1 out of 4 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.0-5.2 486/3.0=99, 6.0=76, 495/3.6=72, 3.0/3570=57...(13) H ILE 100 - HA VAL 404 far 2 100 3 - 5.8-19.2 H ILE 100 - HA VAL 104 far 0 100 0 - 7.6-8.3 H ARG 103 - HA VAL 404 far 0 97 0 - 7.9-23.1 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 1.9-4.1 489=100, 1.7/488=81, 2.3/3588=57, 1238/3.0=46...(18) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.0-4.2 528=68, 4.4/3588=41, 509/3.6=40, 1235/2.3=38...(11) H SER 111 - HA VAL 104 far 0 60 0 - 8.0-10.7 HE21 GLN 107 - HA VAL 404 far 0 100 0 - 9.6-23.4 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 5.5-9.0 H GLY 121 - HA VAL 404 far 0 97 0 - 7.4-20.1 H ARG 124 - HA VAL 104 far 0 71 0 - 7.5-12.0 H VAL 104 - HA VAL 404 far 0 97 0 - 9.2-22.4 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 - 8.8-24.0 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 2.4-3.6 728=97, 726/1.9=57, 494/3577=43, 738/3598=32...(13) H VAL 104 - HB3 PRO 398 far 2 68 3 - 4.1-23.8 H GLY 121 - HB VAL 404 far 0 97 0 - 4.5-18.8 H GLY 121 - HB3 PRO 398 far 0 68 0 - 4.5-24.9 H GLY 121 - HB VAL 104 far 0 97 0 - 5.2-9.1 H ARG 124 - HB3 PRO 398 far 0 45 0 - 7.6-24.8 H ARG 124 - HB VAL 104 far 0 71 0 - 7.9-12.7 H VAL 104 - HB3 PRO 98 far 0 68 0 - 8.5-9.7 H ARG 124 - HB3 PRO 98 far 0 45 0 - 9.3-15.3 H VAL 104 - HB VAL 404 far 0 97 0 - 9.4-20.5 Violated in 1 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A): 1 out of 6 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 1.7-4.1 1219/1.9=93, 4.4=84, 637/728=75, ~3601=45...(14) H GLN 105 - HB3 PRO 398 far 2 74 3 - 4.6-25.8 H GLU 60 - HB VAL 404 far 0 100 0 - 8.5-17.8 H GLU 60 - HB VAL 104 far 0 100 0 - 8.6-13.4 H GLN 105 - HB VAL 404 far 0 100 0 - 8.9-22.1 H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.5-11.2 Violated in 0 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 11 assignments used, quality = 0.96: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.3-4.6 4.5=100 HA LEU 118 + QQG VAL 104 OK 41 73 58 97 3.5-5.5 3.0/3593=86, ~3586=39, 3.0/3595=23, 3570/2.3=19...(10) HA PRO 98 - QQG VAL 404 far 5 99 5 - 3.6-16.6 HA LEU 118 - QQG VAL 404 far 4 73 5 - 2.0-14.0 HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.3-6.3 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.3-7.4 HA GLU 99 - QQG VAL 404 far 0 89 0 - 7.0-16.1 HA PHE 50 - QQG VAL 104 far 0 65 0 - 8.6-13.3 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.5-12.2 HA LEU 86 - QQG VAL 404 far 0 78 0 - 9.7-17.9 HA ARG 103 - QQG VAL 404 far 0 93 0 - 9.8-18.1 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 2.2-4.4 ~489=58, 488/2.3=51, ~1238=44, ~3588=42...(12) QD PHE 92 + QQG VAL 104 OK 58 98 63 94 3.5-5.5 2.2/3580=69, 148/3591=60, 153/3592=36, 1687/1681=27...(6) H LEU 96 + QQG VAL 104 OK 37 99 40 94 4.0-6.7 1188/3591=63, 4.9/3592=50, 462/3597=45, 1183/3596=31...(6) H LEU 96 - QQG VAL 404 far 5 99 5 - 3.0-12.9 HE22 GLN 59 - QQG VAL 404 lone 3 95 38 8 3.2-14.2 3521/3501=7 HE22 GLN 59 - QQG VAL 104 far 2 95 3 - 5.3-9.6 HE22 GLN 107 - QQG VAL 404 far 0 65 0 - 6.0-16.6 QD PHE 92 - QQG VAL 404 far 0 98 0 - 7.0-10.8 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 = 0.92: QE PHE 92 + QQG VAL 104 OK 92 100 95 97 2.6-5.0 165/3591=84, 167/3592=62, 2.2/3579=29, 1688/1681=28 QE PHE 92 - QQG VAL 404 far 2 100 3 - 5.6-10.0 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 6.8-11.8 QD PHE 50 - QQG VAL 104 far 0 60 0 - 6.8-10.1 QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.9-12.4 Violated in 2 structures by 0.07 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 1.5-2.2 3.5=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 6.6-13.6 H GLU 60 - QQG VAL 104 far 0 100 0 - 6.7-10.2 H GLN 105 - QQG VAL 404 far 0 100 0 - 8.0-17.1 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 1.5-2.4 3.2=100 H ALA 115 - QQG VAL 104 far 4 81 5 - 3.7-5.6 H ALA 115 - QQG VAL 404 far 2 81 3 - 3.6-14.0 H GLY 121 - QQG VAL 404 far 0 100 0 - 4.3-14.7 H GLY 121 - QQG VAL 104 far 0 100 0 - 4.6-6.2 H GLY 128 - QQG VAL 104 far 0 63 0 - 7.4-14.6 H VAL 104 - QQG VAL 404 far 0 100 0 - 8.3-15.8 H GLY 128 - QQG VAL 404 far 0 63 0 - 10.0-20.7 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 3.0-3.7 486/3.2=86, 3.6/1586=64, 5.4=63, 495/1219=57...(23) H ILE 100 + QQG VAL 104 OK 77 100 80 97 4.4-5.7 234/3591=60, ~737=34, 6.2/3597=33, 284/3592=31...(15) H ILE 100 - QQG VAL 404 far 0 100 0 - 5.6-13.9 H ARG 103 - QQG VAL 404 far 0 97 0 - 7.7-16.7 QE PHE 47 - QQG VAL 104 far 0 100 0 - 8.5-12.1 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 1.9-5.2 489/2.3=83, ~488=64, 1238/1.9=61, 1239/3593=57...(17) H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.5-4.3 528/2.3=82, 509/1219=60, 490/5.6=48, 1235=39...(12) H SER 111 - QQG VAL 104 poor 8 83 40 23 5.0-7.3 1263/1681=19, 8.4/3597=3, 1260/3595=2 HE21 GLN 107 - QQG VAL 404 far 2 96 3 - 5.0-16.3 H SER 111 - QQG VAL 404 far 2 83 3 - 5.5-16.5 H GLN 107 - QQG VAL 404 far 0 96 0 - 7.7-18.3 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 10 89 88 13 4.7-5.9 616/3946=12 H LEU 122 - QQG VAL 404 far 2 89 3 - 6.0-15.0 HE21 GLN 64 - QQG VAL 404 far 0 97 0 - 9.5-16.5 Violated in 16 structures by 0.26 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.95: HB3 LEU 118 + HA VAL 104 OK 95 100 95 100 1.5-4.7 3.1/3941=80, 3593/2.3=79, 3.1/3938=53, 1239/489=44...(11) QB ALA 102 - HA VAL 404 far 0 83 0 - 6.0-20.8 QB ALA 102 - HA VAL 104 far 0 83 0 - 6.3-6.9 HB3 LEU 118 - HA VAL 404 far 0 100 0 - 7.5-21.1 Violated in 3 structures by 0.13 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 125 + HA VAL 104 far 0 63 0 - 7.3-13.3 QG GLU 99 + HA VAL 404 far 0 99 0 - 7.3-16.4 QG GLU 99 + HA VAL 104 far 0 99 0 - 8.3-9.1 QG GLU 125 + HA VAL 404 far 0 63 0 - 9.1-21.7 Violated in 20 structures by 3.64 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 5.20 A increased from 4.62 A): 1 out of 5 assignments used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 2.1-5.0 2.3/489=90, 2.3/488=89, 3936/3941=82, 3934/3938=57...(11) HG2 GLU 113 - HA VAL 404 far 0 63 0 - 7.8-21.4 QG GLN 107 - HA VAL 404 far 0 100 0 - 8.0-21.7 HG3 GLN 59 - HA VAL 104 far 0 96 0 - 8.1-14.6 HG3 GLN 59 - HA VAL 404 far 0 96 0 - 8.9-20.7 Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 96 + HB VAL 104 OK 99 100 100 99 2.8-3.9 3591/1.9=93, ~3592=44, 725/728=39, 3500/3598=37...(9) QD1 LEU 96 - HB VAL 404 far 0 100 0 - 5.6-14.3 QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 6.5-18.4 QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 6.6-8.8 Violated in 0 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 = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 4.5-5.7 3591/2.3=100, 3589/3.0=92, 725/3.0=76, ~3592=72...(6) QD1 LEU 96 - HA VAL 404 far 0 100 0 - 6.6-15.9 Violated in 2 structures by 0.02 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 1.6-2.4 3589/1.9=42, 2.1/3592=37, 3500/3597=23, 725/3.2=20...(19) QD1 LEU 96 - QQG VAL 404 far 0 100 0 - 5.1-11.2 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 2.9-4.2 2.1/3591=94, ~3589=52, 167/3580=37, ~3590=32...(19) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 4.8-9.3 Violated in 1 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.42: HB3 LEU 118 + QQG VAL 104 OK 42 92 60 77 1.6-4.3 3586/2.3=28, ~3941=21, 1.8/3595=18, ~3938=17...(13) HB3 LEU 118 - QQG VAL 404 far 2 92 3 - 3.4-14.5 QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.2-4.6 QB ALA 102 - QQG VAL 404 far 0 100 0 - 6.4-15.3 QB ALA 55 - QQG VAL 404 far 0 87 0 - 8.4-15.5 QB ALA 55 - QQG VAL 104 far 0 87 0 - 9.6-11.6 Violated in 18 structures by 0.80 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 15 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 ARG 103 - QQG VAL 104 far 6 60 10 - 2.9-4.9 HB2 PRO 109 - QQG VAL 104 lone 2 73 38 8 2.2-5.3 3.0/3597=4, 2.3/3595=2, 1684/1681=2 HB2 PRO 109 - QQG VAL 404 far 2 73 3 - 3.2-15.8 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.5-4.2 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 4.0-17.4 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 4.3-15.5 QB ARG 123 - QQG VAL 404 far 0 99 0 - 5.5-14.8 QB ARG 123 - QQG VAL 104 far 0 99 0 - 5.8-8.3 HB VAL 104 - QQG VAL 404 far 0 100 0 - 6.5-14.5 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.0-8.2 HB2 ARG 103 - QQG VAL 404 far 0 60 0 - 8.7-15.9 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.9-11.0 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 9.4-12.1 HB3 PRO 126 - QQG VAL 404 far 0 92 0 - 9.7-20.8 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.63 A increased from 3.23 A): 2 out of 21 assignments used, quality = 0.98: QB GLN 105 + QQG VAL 104 OK 96 99 98 99 3.0-3.6 2.5/3601=63, 1216/1219=63, 3600=59, 3604/3.2=35...(12) HB2 LEU 118 + QQG VAL 104 OK 40 85 50 95 2.0-4.6 1.8/3593=80, ~3586=30, ~3941=26, ~3938=21...(13) HG2 PRO 109 - QQG VAL 104 lone 8 100 55 15 2.9-5.4 2.3/3597=8, 1685/1681=6, 2.3/3594=2 QB GLU 114 - QQG VAL 404 far 5 96 5 - 1.5-13.8 QB GLU 114 - QQG VAL 104 far 5 96 5 - 4.0-6.0 HB2 LEU 118 - QQG VAL 404 far 4 85 5 - 2.5-15.2 HB3 PRO 58 - QQG VAL 104 far 2 65 3 - 3.9-6.7 QB GLN 59 - QQG VAL 104 far 0 99 0 - 4.4-9.2 HG3 PRO 98 - QQG VAL 404 far 0 100 0 - 4.5-16.8 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 4.8-12.7 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 5.1-10.2 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.3-7.5 QB GLN 59 - QQG VAL 404 far 0 99 0 - 5.4-11.9 HG2 PRO 109 - QQG VAL 404 far 0 100 0 - 5.5-17.0 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 6.6-8.3 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 6.7-12.2 QB GLN 105 - QQG VAL 404 far 0 99 0 - 6.9-17.0 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 7.1-14.0 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 7.6-9.1 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 8.1-10.8 QB GLU 85 - QQG VAL 104 far 0 81 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.26 A increased from 4.01 A): 1 out of 10 assignments used, quality = 0.98: HG2 GLN 101 + QQG VAL 104 OK 98 100 100 99 2.9-4.1 3503/3591=57, 3.8/3597=54, 3504=41, 3505/3592=31...(17) HB2 PRO 58 - QQG VAL 104 poor 13 73 38 49 4.0-6.1 156/3580=33, 3324/3591=21, 8260/3579=3 HG2 GLN 101 - QQG VAL 404 far 5 100 5 - 3.6-14.2 HG2 GLU 114 - QQG VAL 404 far 4 81 5 - 3.4-16.3 HB2 PRO 98 - QQG VAL 404 far 1 57 3 - 3.8-17.6 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 5.0-10.3 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 5.2-8.3 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.0-8.1 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 8.5-15.1 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 8.7-12.3 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 = 0.86: HA GLN 101 + QQG VAL 104 OK 86 87 100 99 1.6-2.0 3501=57, 3598/1.9=50, 738/3.2=46, 3500/3591=44...(17) HD3 PRO 109 - QQG VAL 104 poor 12 83 63 22 2.0-5.6 3671/1681=8, 529/7.2=7, 2.3/3595=4, 8.4/3609=3...(6) HA GLN 101 - QQG VAL 404 far 0 87 0 - 5.1-14.6 HD3 PRO 109 - QQG VAL 404 far 0 83 0 - 6.1-18.2 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 = 0.84: HA GLN 101 + HB VAL 104 OK 84 87 98 99 2.7-4.4 3597/1.9=82, 738/728=68, 3500/3589=52, 516/3577=45...(8) HD3 PRO 109 - HB VAL 104 far 6 83 8 - 4.5-7.4 HA GLN 101 - HB VAL 404 far 2 87 3 - 5.0-18.6 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 6.4-8.0 HA GLN 101 - HB3 PRO 398 far 0 58 0 - 7.0-23.6 HD3 PRO 109 - HB3 PRO 398 far 0 55 0 - 7.3-26.7 HD3 PRO 109 - HB VAL 404 far 0 83 0 - 9.6-24.2 Violated in 0 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 2 out of 28 assignments used, quality = 0.55: HB3 LEU 96 + HG2 GLN 101 OK 41 62 68 97 1.4-5.2 ~4090=26, 1.8/4096=25, 3335/3.8=23, ~4092=23...(27) QD1 LEU 93 + QG GLN 105 OK 23 68 38 91 3.5-4.7 2.1/3269=35, 3273=32, 1230/2.3=30, 1224/2.3=23...(9) QD2 LEU 118 - QG GLN 405 far 17 99 18 - 2.8-17.8 QD1 ILE 100 - HG2 GLN 101 poor 14 34 43 - 2.2-6.1 QD1 ILE 100 - HG2 GLN 401 poor 8 34 25 - 2.9-12.6 QD2 LEU 118 - HG2 GLN 401 far 3 66 5 - 3.4-17.2 QD1 LEU 118 - HG2 GLN 401 far 2 44 5 - 1.4-15.7 QD1 LEU 118 - QG GLN 105 far 2 76 3 - 3.8-6.8 QG2 ILE 100 - HG2 GLN 401 far 0 64 0 - 4.3-14.2 QD1 LEU 118 - QG GLN 405 far 0 76 0 - 4.5-17.6 QD1 LEU 93 - HG2 GLN 101 far 0 39 0 - 4.7-7.3 QD1 LEU 93 - HG2 GLN 401 far 0 39 0 - 5.4-18.1 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 5.7-6.9 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 5.8-9.0 QG2 ILE 100 - QG GLN 405 far 0 98 0 - 5.8-17.3 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 5.9-10.4 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 5.9-8.5 QD1 ILE 100 - QG GLN 405 far 0 60 0 - 6.1-14.1 HB3 LEU 96 - HG2 GLN 401 far 0 62 0 - 6.1-16.1 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.3-8.5 QD1 LEU 93 - QG GLN 405 far 0 68 0 - 6.8-19.1 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 7.1-10.7 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 7.6-9.7 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.6-12.7 HB3 LEU 96 - QG GLN 405 far 0 97 0 - 9.6-17.5 QG1 VAL 88 - QG GLN 405 far 0 100 0 - 9.6-15.0 QG1 VAL 88 - HG2 GLN 401 far 0 68 0 - 9.8-15.4 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 9.8-12.5 Violated in 7 structures by 0.10 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.63 A increased from 3.42 A): 1 out of 10 assignments used, quality = 0.57: QQG VAL 104 + QB GLN 105 OK 57 60 98 97 3.0-3.6 3.5/1216=59, 4.7=47, 3.2/3604=36, ~3577=27...(12) QD2 LEU 118 - QB GLN 405 far 7 93 8 - 2.8-18.2 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 5.9-7.8 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 6.4-9.0 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 6.4-17.1 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.8-8.9 QQG VAL 104 - QB GLN 405 far 0 60 0 - 6.9-17.0 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.2-10.4 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 7.6-15.1 HB3 LEU 96 - QB GLN 405 far 0 85 0 - 9.7-19.4 Violated in 0 structures by 0.00 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 2.5-3.1 1219/3.0=59, 4.7=43, 3595/2.5=39, 5.3/460=28...(13) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.4-8.2 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 6.4-10.4 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 7.2-9.9 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 8.1-10.1 QD2 LEU 122 - HA GLN 405 far 0 100 0 - 8.4-20.0 QD1 LEU 122 - HA GLN 405 far 0 100 0 - 8.6-20.1 QG2 ILE 100 - HA GLN 405 far 0 60 0 - 8.6-18.5 QQG VAL 104 - HA GLN 405 far 0 100 0 - 8.7-18.0 QD1 ILE 100 - HA GLN 405 far 0 98 0 - 9.0-15.9 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.1-2.7 3.2=100 H GLN 105 - QB GLN 405 far 0 99 0 - 9.9-25.3 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.77 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.89: H VAL 104 + QB GLN 105 OK 89 89 100 100 4.3-5.1 494/1216=89, 3.2/3600=81, 6.0=49, ~3601=45...(12) H GLY 121 - QB GLN 405 far 13 89 15 - 3.8-22.7 H ARG 124 - QB GLN 405 far 0 85 0 - 6.2-24.9 H ARG 124 - QB GLN 105 far 0 85 0 - 9.2-15.0 Violated in 2 structures by 0.03 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.0-3.7 1215=97, 1216/2.1=85, 3.0/460=64, 1219/5.3=29...(11) H GLN 105 - HG2 GLN 101 far 0 65 0 - 5.3-7.3 H GLN 105 - HG2 GLN 401 far 0 65 0 - 6.7-21.9 H GLU 60 - HG2 GLN 401 far 0 66 0 - 7.1-18.4 H GLN 105 - QG GLN 405 far 0 99 0 - 9.5-23.3 Violated in 1 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.50 A increased from 4.96 A): 1 out of 17 assignments used, quality = 0.87: QG GLN 105 + QA GLY 106 OK 87 87 100 100 4.8-5.4 5.5=98, 1215/5.2=67, 460/4.5=61, ~527=26...(6) QG GLN 105 - QA GLY 421 poor 15 55 28 - 1.4-22.4 HB2 PRO 98 - QA GLY 421 far 10 56 18 - 3.7-23.8 HG2 GLN 101 - QA GLY 421 far 5 67 8 - 4.9-20.5 HB2 PRO 98 - QA GLY 406 far 4 89 5 - 3.8-25.7 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.3-9.5 HG2 GLU 114 - QA GLY 406 far 0 99 0 - 7.4-26.0 HG3 GLU 60 - QA GLY 421 far 0 37 0 - 7.8-19.4 HG2 GLN 101 - QA GLY 406 far 0 99 0 - 7.9-22.8 QG GLN 105 - QA GLY 406 far 0 87 0 - 8.0-24.0 HG2 GLU 60 - QA GLY 121 far 0 44 0 - 8.0-16.3 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 8.4-14.0 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 8.6-12.0 HG3 GLU 60 - QA GLY 121 far 0 37 0 - 9.2-15.7 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 9.3-19.5 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 9.4-12.9 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 24 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.8-4.9 4003=99, 1324/2.5=94, ~3995=65, ~1326=58...(19) HB3 GLU 125 - QA GLY 121 far 12 69 18 - 2.0-9.6 HB3 ARG 103 - QA GLY 106 poor 6 73 28 30 4.7-6.9 5.2/3609=15, 3567/8.1=13, 8.2/461=4, 4015/3609=1 HG LEU 122 - QA GLY 421 far 3 69 5 - 4.9-17.1 HB3 ARG 103 - QA GLY 421 far 1 44 3 - 5.4-20.2 HB VAL 104 - QA GLY 421 far 1 43 3 - 4.2-18.8 HB3 GLN 101 - QA GLY 421 lone 0 65 33 2 2.5-22.3 HB VAL 104 - QA GLY 106 far 0 71 0 - 5.8-7.2 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 5.8-14.6 HG LEU 118 - QA GLY 121 far 0 69 0 - 5.9-7.3 HB3 GLN 101 - QA GLY 406 far 0 97 0 - 5.9-23.9 HG LEU 122 - QA GLY 106 far 0 99 0 - 6.0-11.3 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.4-9.4 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.5-10.2 HG LEU 118 - QA GLY 106 far 0 99 0 - 6.8-9.0 HB3 GLU 125 - QA GLY 421 far 0 69 0 - 7.7-19.0 HB2 LEU 93 - QA GLY 421 far 0 65 0 - 8.0-22.8 HB3 GLU 125 - QA GLY 406 far 0 100 0 - 8.0-25.2 HB3 GLU 113 - QA GLY 406 far 0 78 0 - 8.0-23.2 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.1-9.5 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 8.5-13.0 HG LEU 118 - QA GLY 406 far 0 99 0 - 8.7-23.1 HG LEU 118 - QA GLY 421 far 0 69 0 - 9.1-16.8 HB3 GLU 113 - QA GLY 121 far 0 48 0 - 9.3-12.4 Violated in 2 structures by 0.01 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 10 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.4-5.7 5.2=100 HG12 ILE 100 - QA GLY 421 far 6 61 10 - 4.1-17.6 HB3 LEU 122 - QA GLY 106 far 2 78 3 - 5.9-11.0 HB3 LEU 122 - QA GLY 421 far 0 48 0 - 6.3-18.8 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 7.1-9.9 QB ALA 95 - QA GLY 421 far 0 50 0 - 8.9-15.5 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.7-11.0 HG12 ILE 100 - QA GLY 406 far 0 93 0 - 9.8-20.9 HB3 LEU 122 - QA GLY 406 far 0 78 0 - 9.9-23.8 QB ALA 95 - QA GLY 121 far 0 50 0 - 10.0-12.3 Violated in 16 structures by 0.11 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 5 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...(14) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.5-5.4 3995/2.5=92, 2.1/4003=86, 5.6=80, ~1324=79...(23) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 3.3-5.5 2.1/4003=86, 3991/2.5=85, 5.6=80, ~1324=79...(26) QG2 ILE 100 + QA GLY 121 OK 29 55 60 89 4.2-7.1 1675/2.5=50, 1676/2.5=47, 4039/6.2=25, 4021/7.2=11...(10) QD1 LEU 122 + QA GLY 106 OK 23 95 80 30 3.4-7.7 452/7.3=10, 726/8.1=9, 456/7.7=5, 1240/506=3...(6) QQG VAL 104 - QA GLY 421 poor 18 65 28 - 4.2-14.7 QD1 ILE 100 - QA GLY 121 far 11 70 15 - 4.7-8.5 QD1 ILE 100 - QA GLY 421 far 9 70 13 - 2.0-12.9 QG2 ILE 100 - QA GLY 421 far 4 55 8 - 1.6-13.5 QQG VAL 104 - QA GLY 121 far 3 65 5 - 5.6-7.0 QD1 LEU 122 - QA GLY 421 far 3 62 5 - 4.9-15.5 QD2 LEU 122 - QA GLY 421 far 3 61 5 - 3.2-15.7 QD2 LEU 122 - QA GLY 106 lone 2 93 33 5 4.0-9.5 ~1235=3, 4011/3607=2 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.6-9.3 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 8.0-10.3 QQG VAL 104 - QA GLY 406 far 0 97 0 - 8.7-18.0 QD1 LEU 122 - QA GLY 406 far 0 95 0 - 9.2-19.8 QD1 ILE 100 - QA GLY 406 far 0 100 0 - 9.4-15.8 QG2 ILE 100 - QA GLY 406 far 0 87 0 - 9.6-17.8 QD2 LEU 122 - QA GLY 406 far 0 93 0 - 9.7-19.4 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + QA GLY 421 far 2 46 5 - 3.3-20.4 HA PRO 97 + QA GLY 406 far 0 76 0 - 7.4-21.3 Violated in 20 structures by 13.01 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 7 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.6-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 51 87 63 94 2.4-6.4 1.7/503=43, ~1232=41, 508/4.4=35, 506=23...(10) HE21 GLN 107 - QA GLY 121 far 3 55 5 - 4.0-8.8 H GLN 107 - QA GLY 421 far 0 69 0 - 6.8-22.5 HE21 GLN 107 - QA GLY 421 far 0 55 0 - 7.5-21.1 H GLN 107 - QA GLY 121 far 0 69 0 - 8.7-11.9 H SER 111 - QA GLY 106 far 0 93 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.6-2.9 2.5=100 H LEU 122 - QA GLY 421 far 0 70 0 - 5.8-15.9 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 6.1-21.7 H LEU 122 - QA GLY 106 far 0 100 0 - 8.0-12.3 HE21 GLN 101 - QA GLY 406 far 0 63 0 - 8.3-23.0 H LEU 122 - QA GLY 406 far 0 100 0 - 8.9-23.1 Violated in 0 structures by 0.00 A. Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 1 out of 13 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.3 2.5=100 H ARG 124 - QA GLY 121 far 6 39 15 - 3.6-6.8 H VAL 104 - QA GLY 421 far 0 66 0 - 4.7-20.4 H VAL 104 - QA GLY 106 far 0 98 0 - 4.9-6.1 H ARG 124 - QA GLY 421 far 0 39 0 - 5.2-17.2 H GLY 121 - QA GLY 421 far 0 66 0 - 6.6-14.2 H VAL 104 - QA GLY 121 far 0 66 0 - 7.6-10.0 H GLY 121 - QA GLY 406 far 0 98 0 - 7.7-23.1 H ARG 124 - QA GLY 106 far 0 65 0 - 7.7-15.2 H ALA 115 - QA GLY 121 far 0 37 0 - 8.7-10.6 H GLY 121 - QA GLY 106 far 0 98 0 - 9.1-13.3 H ARG 124 - QA GLY 406 far 0 65 0 - 9.3-25.5 H ALA 115 - QA GLY 106 far 0 63 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.1-4.6 597/2.5=96, 5.1=92, 594/2.5=79, 1494/5.3=58...(11) H ALA 55 - QA GLY 421 far 4 70 5 - 5.1-18.2 H ASP 120 - QA GLY 421 far 0 66 0 - 5.8-13.6 H ASP 120 - QA GLY 406 far 0 98 0 - 9.0-21.4 H ASP 120 - QA GLY 106 far 0 98 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.6-1.9 3935=99, 2.1/3933=70, 3936/2.1=65, ~3934=39...(17) QD2 LEU 118 + QB GLN 107 OK 92 97 95 100 1.8-3.1 3933=97, 2.1/3935=74, 3934/2.1=64, ~3936=39...(15) QD2 LEU 118 - QB GLN 407 far 0 97 0 - 5.1-18.5 QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.5-8.5 QD1 LEU 93 - QB GLN 407 far 0 97 0 - 5.7-19.9 HB3 LEU 96 - QB GLN 407 far 0 100 0 - 6.0-16.7 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.6-9.0 QG2 ILE 100 - QB GLN 407 far 0 71 0 - 6.8-14.7 QD1 LEU 118 - QB GLN 407 far 0 99 0 - 7.2-18.9 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.0-11.9 Violated in 2 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 5.40 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.70: HD3 PRO 109 + QB GLN 107 OK 70 73 100 95 2.3-5.2 529/3.3=70, 6.6=53, 3670/3933=28, ~3707=22...(7) HD3 PRO 109 - QB GLN 407 far 0 73 0 - 9.9-25.2 Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 18 assignments used, quality = 0.00: QD2 LEU 122 + HA GLN 107 far 9 95 10 - 3.1-10.2 QD1 LEU 122 + HA GLN 107 far 0 96 0 - 3.9-9.1 QQG VAL 104 + HA ARG 108 far 0 57 0 - 4.0-6.8 QQG VAL 104 + HA GLN 107 far 0 98 0 - 5.0-6.3 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 5.1-7.3 QD1 LEU 122 + HA ARG 108 far 0 54 0 - 6.2-11.3 QG1 VAL 88 + HA ALA 361 far 0 62 0 - 6.5-10.8 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 6.9-12.5 QQG VAL 104 + HA ARG 408 far 0 57 0 - 6.9-19.6 QQG VAL 104 + HA GLN 407 far 0 98 0 - 6.9-19.3 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 7.3-10.8 QQG VAL 104 + HA ALA 61 far 0 93 0 - 8.3-10.0 QG2 ILE 100 + HA GLN 107 far 0 85 0 - 9.0-11.3 QG2 ILE 100 + HA GLN 407 far 0 85 0 - 9.0-18.5 QD1 ILE 100 + HA GLN 407 far 0 100 0 - 9.4-16.6 QD1 ILE 100 + HA GLN 107 far 0 100 0 - 9.4-11.9 QD1 LEU 122 + HA GLN 407 far 0 96 0 - 9.8-21.9 QG2 ILE 100 + HA ALA 61 far 0 78 0 - 9.9-12.4 Violated in 17 structures by 0.70 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.69 A increased from 3.28 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 1.8-3.8 3936=98, 3935/2.1=75, 2.1/3934=68, ~3933=42...(19) QD2 LEU 118 + QG GLN 107 OK 95 97 98 100 1.9-3.8 3934=96, 3933/2.1=71, 2.1/3936=69, ~3935=44...(17) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.0-10.0 HB3 LEU 96 - QG GLN 407 far 0 100 0 - 5.0-18.0 QD1 LEU 93 - QG GLN 407 far 0 97 0 - 5.2-19.3 QG2 ILE 100 - QG GLN 407 far 0 71 0 - 6.4-14.6 QD2 LEU 118 - QG GLN 407 far 0 97 0 - 6.6-17.6 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 6.9-9.0 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 7.6-12.8 QD1 LEU 118 - QG GLN 407 far 0 99 0 - 8.0-18.1 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG GLN 107 far 2 63 3 - 5.1-9.0 QD1 LEU 96 + QG GLN 407 far 0 63 0 - 5.7-15.9 Violated in 20 structures by 2.60 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: QD ARG 124 + HA GLN 107 far 0 69 0 - 7.3-17.1 QD ARG 124 + HA GLN 407 far 0 69 0 - 8.8-26.0 QD ARG 124 + HA ARG 408 far 0 49 0 - 9.9-28.9 Violated in 20 structures by 7.46 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.8 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.6-3.8 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.5-7.7 H GLN 107 - QB GLN 407 far 0 100 0 - 8.5-25.3 HE21 GLN 107 - QB GLN 407 far 0 85 0 - 9.5-23.6 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 = 0.29: H LEU 118 + QB GLN 107 OK 29 89 38 87 4.4-5.9 3921/3935=68, 4.8/3933=57 H GLU 114 - QB GLN 107 far 0 81 0 - 7.2-8.5 H LEU 118 - QB GLN 407 far 0 89 0 - 7.3-20.0 H GLU 114 - QB GLN 407 far 0 81 0 - 7.3-21.1 Violated in 20 structures by 1.63 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 7 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 28 85 48 70 3.1-5.0 508=38, ~1232=26, ~3624=14, 3611/4.4=11...(8) HE21 GLN 107 - HA ARG 108 far 5 45 10 - 3.4-8.5 H GLN 107 - HA ARG 108 far 3 60 5 - 4.2-5.0 H SER 111 - HA ARG 108 far 0 53 0 - 5.8-6.9 H SER 111 - HA GLN 107 far 0 95 0 - 9.1-10.2 H SER 111 - HA ARG 408 far 0 53 0 - 9.2-28.0 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 2.1-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 93 95 100 98 1.8-4.1 1233/2.1=73, 1232=58, 491/4.5=35, ~508=22...(15) H SER 111 - QG GLN 107 far 0 81 0 - 7.5-9.5 H GLN 107 - QG GLN 407 far 0 95 0 - 8.7-24.6 HE21 GLN 107 - QG GLN 407 far 0 97 0 - 9.3-22.2 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 2.1-2.8 3.5=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 7.7-11.7 H PHE 47 - HG3 GLN 364 far 0 97 0 - 8.0-20.3 HE21 GLN 64 - HG3 GLN 364 far 0 99 0 - 8.7-17.8 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 7 assignments used, quality = 0.00: H ALA 95 + HG3 GLN 64 far 0 99 0 - 6.1-11.7 H ALA 95 + HG3 GLN 364 far 0 99 0 - 6.6-16.8 H PHE 47 + HG3 GLN 64 far 0 63 0 - 7.7-11.7 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 7.7-13.9 H PHE 47 + HG3 GLN 364 far 0 63 0 - 8.0-20.3 HE21 GLN 59 + HG3 GLN 364 far 0 100 0 - 8.1-13.8 H GLY 57 + HG3 GLN 64 far 0 99 0 - 8.6-10.9 Violated in 20 structures by 3.34 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + QG ARG 108 far 0 96 0 - 5.3-7.9 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 6.7-11.4 QQG VAL 104 + QG ARG 408 far 0 96 0 - 7.0-18.5 QD2 LEU 122 + QG ARG 108 far 0 90 0 - 7.0-12.6 Violated in 20 structures by 2.01 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 8.3-13.1 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 105 + QG ARG 108 far 2 87 3 - 4.7-7.8 HB3 SER 111 + QG ARG 108 far 0 100 0 - 7.0-10.1 HA GLN 105 + QG ARG 408 far 0 87 0 - 7.5-28.0 HB3 SER 111 + QG ARG 408 far 0 100 0 - 8.3-26.5 QA GLY 121 + QG ARG 408 far 0 92 0 - 9.3-23.6 HA PRO 112 + QG ARG 108 far 0 96 0 - 9.3-11.9 Violated in 20 structures by 1.56 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-3.1 3.4=100 HA GLN 107 - QG ARG 108 far 17 97 18 - 3.3-6.0 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.2-11.2 HB2 SER 111 - QG ARG 408 far 0 99 0 - 9.1-25.0 HA LEU 122 - QG ARG 108 far 0 99 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 0 out of 18 assignments used, quality = 0.00: QD1 LEU 122 + HA GLN 107 far 8 51 15 - 3.9-9.1 QD2 LEU 122 + HA GLN 107 far 6 49 13 - 3.1-10.2 QQG VAL 104 + HA ARG 108 far 5 96 5 - 4.0-6.8 QQG VAL 104 + HA GLN 107 far 0 54 0 - 5.0-6.3 QG1 VAL 88 + HA ALA 61 far 0 49 0 - 5.1-7.3 QD1 LEU 122 + HA ARG 108 far 0 92 0 - 6.2-11.3 QG1 VAL 88 + HA ALA 361 far 0 49 0 - 6.5-10.8 QD2 LEU 122 + HA ARG 108 far 0 90 0 - 6.9-12.5 QQG VAL 104 + HA ARG 408 far 0 96 0 - 6.9-19.6 QQG VAL 104 + HA GLN 407 far 0 54 0 - 6.9-19.3 QD1 ILE 100 + HA ALA 61 far 0 74 0 - 7.3-10.8 QQG VAL 104 + HA ALA 61 far 0 67 0 - 8.3-10.0 QG2 ILE 100 + HA GLN 107 far 0 49 0 - 9.0-11.3 QG2 ILE 100 + HA GLN 407 far 0 49 0 - 9.0-18.5 QD1 ILE 100 + HA GLN 407 far 0 60 0 - 9.4-16.6 QD1 ILE 100 + HA GLN 107 far 0 60 0 - 9.4-11.9 QD1 LEU 122 + HA GLN 407 far 0 51 0 - 9.8-21.9 QG2 ILE 100 + HA ALA 61 far 0 62 0 - 9.9-12.4 Violated in 12 structures by 0.33 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 108 + HD2 ARG 108 OK 99 100 100 99 2.0-3.8 3636/1.8=63, 3.0/3644=61, 1274=59, 3.0/3642=58...(6) HA GLN 107 - HD2 ARG 108 far 2 97 3 - 3.8-7.3 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 8.3-12.4 Violated in 0 structures by 0.00 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.2-4.2 1273=92, 3635/1.8=87, 3.0/3641=70, ~3644=47...(6) HA GLN 107 - HD3 ARG 108 far 7 97 8 - 2.8-7.9 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.9-13.2 HB2 SER 111 - HD3 ARG 408 far 0 99 0 - 9.8-27.6 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 4 assignments used, quality = 0.00: HA GLN 105 + HD3 ARG 108 far 2 73 3 - 4.5-9.7 HB3 SER 111 + HD3 ARG 108 far 0 100 0 - 7.4-11.9 HB3 SER 111 + HD3 ARG 408 far 0 100 0 - 8.9-29.3 QA GLY 121 + HD3 ARG 408 far 0 81 0 - 9.9-25.2 Violated in 20 structures by 3.12 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 105 + HD2 ARG 108 far 0 73 0 - 5.0-9.2 HB3 SER 111 + HD2 ARG 108 far 0 100 0 - 6.9-11.4 HB3 SER 111 + HD2 ARG 408 far 0 100 0 - 8.8-29.9 QA GLY 121 + HD2 ARG 408 far 0 81 0 - 8.9-25.7 HA PRO 112 + HD2 ARG 108 far 0 87 0 - 9.8-13.1 Violated in 20 structures by 3.09 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 5.9-8.6 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 7.3-13.8 QD2 LEU 122 + HD2 ARG 108 far 0 90 0 - 8.5-15.2 QQG VAL 104 + HD2 ARG 408 far 0 96 0 - 9.2-21.3 Violated in 20 structures by 3.64 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + HD3 ARG 108 far 0 96 0 - 5.6-9.4 QD1 LEU 122 + HD3 ARG 108 far 0 92 0 - 7.3-12.9 QD2 LEU 122 + HD3 ARG 108 far 0 90 0 - 8.8-15.0 QQG VAL 104 + HD3 ARG 408 far 0 96 0 - 9.1-21.2 Violated in 20 structures by 3.51 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.7-3.7 3.8=94, 1.8/3642=74, ~3644=52, 3636/3.0=49...(7) Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 1.9-3.6 3.8=94, 1.8/3641=74, 3635/3.0=56, ~3636=32...(7) QD ARG 103 - HB3 ARG 108 far 0 76 0 - 8.1-14.0 Violated in 10 structures by 0.02 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.85: 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 57 100 58 98 2.1-4.2 3.8=73, 1.8/3644=67, ~3642=42, 3636/3.0=41...(7) HD3 ARG 70 - HG2 ARG 370 far 3 64 5 - 3.6-13.6 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 2.4-3.7 3.8=85, 3635/3.0=53, ~3641=47, 1.8/3643=36...(7) HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 6.2-10.7 HB2 PHE 47 - HG2 ARG 370 far 0 79 0 - 7.6-20.3 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 7.9-14.6 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 8.3-13.1 Violated in 2 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 6.0-8.4 QQG VAL 104 + HB3 ARG 408 far 0 96 0 - 6.8-20.5 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 6.9-13.5 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 6.9-12.3 Violated in 20 structures by 2.43 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 16 assignments used, quality = 0.00: QG1 VAL 77 + HG2 ARG 370 far 13 72 18 - 3.4-13.2 ?HB3 LEU 73 + HG2 ARG 370 far 10 78 13 - 3.8-17.0 QG2 VAL 77 + HG2 ARG 370 far 0 78 0 - 4.4-14.2 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 5.0-8.1 QD2 LEU 86 + HG2 ARG 370 far 0 79 0 - 5.3-14.4 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 5.5-8.0 QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 5.7-7.4 QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 5.8-8.0 QD2 LEU 122 + HB2 ARG 108 far 0 76 0 - 6.5-13.8 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 6.5-12.3 QD2 LEU 86 + HG2 ARG 70 far 0 79 0 - 6.6-9.9 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 7.1-10.3 QQG VAL 104 + HB2 ARG 408 far 0 85 0 - 7.7-21.0 QD2 LEU 118 + HB2 ARG 408 far 0 73 0 - 8.9-24.3 QG1 VAL 88 + HG2 ARG 370 far 0 66 0 - 9.2-14.2 Violated in 20 structures by 0.85 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 + HB3 ARG 108 OK 46 97 68 70 4.2-5.8 6.6=29, 3648/1.8=27, 8.2/3642=15, 8.2/3641=15...(6) HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 2 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 52 97 85 63 3.9-5.8 6.6=27, 3647/1.8=23, 8.2/3644=14, 508/8.6=11...(6) Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.1-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD3 ARG 108 far 0 85 0 - 8.6-13.3 Violated in 20 structures by 6.82 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD3 ARG 108 far 0 68 0 - 10.0-15.1 Violated in 20 structures by 8.25 A. Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD2 ARG 108 far 0 85 0 - 8.8-12.4 Violated in 20 structures by 6.72 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.76: H ARG 74 + HG2 ARG 70 OK 76 79 98 98 2.7-4.6 314/3.9=64, 2604/1.8=51, 2606/3.0=49, 2605/3.0=47...(9) H ARG 74 - HG2 ARG 370 far 4 79 5 - 4.4-14.5 H ARG 48 - HG2 ARG 370 far 0 61 0 - 8.9-23.9 Violated in 1 structures by 0.00 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + HA ALA 361 far 0 70 0 - 8.7-18.4 H ARG 48 + HA ALA 61 far 0 70 0 - 8.9-11.0 Violated in 20 structures by 6.70 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.9 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.3-3.3 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 7.3-10.4 H CYS 49 - HA ALA 361 far 0 71 0 - 8.2-18.5 H ARG 124 - HA GLN 107 far 0 48 0 - 8.9-14.2 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 2.8-2.9 2.9=100 H GLY 94 - HA ALA 361 far 0 59 0 - 4.5-15.3 H GLY 94 - HA ALA 61 far 0 59 0 - 6.6-8.4 H ALA 61 - HA ALA 361 far 0 74 0 - 7.0-10.4 H ARG 123 - HA GLN 107 far 0 55 0 - 9.0-13.4 H GLY 94 - HA ARG 408 far 0 87 0 - 9.8-24.3 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 1.3-2.8 71=100, 266/2.1=90, ~277=51, 264/2330=37...(8) QE PHE 50 - HA ALA 361 far 0 74 0 - 5.1-11.7 Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 70 74 100 96 2.7-4.1 908/2349=49, 909/2330=42, 907/2329=40, 201/207=40...(11) H LEU 62 - HA ALA 361 far 0 74 0 - 5.9-10.0 H LEU 93 - HA ALA 61 far 0 70 0 - 6.2-8.8 H LEU 93 - HA ALA 361 far 0 70 0 - 6.9-14.6 H GLN 64 - HA ALA 361 far 0 74 0 - 7.0-12.8 H LEU 93 - HA ARG 108 far 0 97 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.60: H LEU 65 + HA ALA 61 OK 60 63 95 100 3.0-5.0 207=84, 931/2330=50, 5.3/2349=45, 2340/2329=39...(11) H CYS 69 - HA ALA 61 far 0 46 0 - 8.6-10.8 H LEU 65 - HA ALA 361 far 0 63 0 - 9.7-12.9 Violated in 2 structures by 0.10 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD3 PRO 409 far 0 100 0 - 7.3-27.2 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD2 PRO 409 far 0 99 0 - 7.4-26.7 HA ALA 95 - HD2 PRO 409 far 0 65 0 - 9.0-20.7 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 2 100 3 - 4.2-5.0 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 7.9-12.9 HG3 PRO 109 - HD3 PRO 409 far 0 93 0 - 9.9-26.1 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-2.7 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 7 99 8 - 4.1-5.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 7.3-13.3 HG3 ARG 103 - HD2 PRO 409 far 0 68 0 - 8.8-26.2 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 3 out of 10 assignments used, quality = 0.84: QD2 LEU 118 + HD3 PRO 109 OK 57 100 58 99 2.3-6.0 3939/1.8=50, ~3940=46, 3689/3.0=44, 3685/3.0=36...(19) QD1 LEU 118 + HD3 PRO 109 OK 51 83 63 99 1.7-5.0 3940/1.8=62, ~3939=35, 3924/3.6=31, 3681/2.3=28...(20) QD1 LEU 93 + HD3 PRO 109 OK 24 76 35 90 2.6-7.5 3275=51, 2.1/3276=42, 3270/2.3=41, ~3266=35...(7) QD1 LEU 93 - HD3 PRO 409 far 0 76 0 - 4.5-22.1 QD2 LEU 118 - HD3 PRO 409 far 0 100 0 - 6.6-20.7 HB3 LEU 96 - HD3 PRO 409 far 0 99 0 - 7.8-20.3 QD1 LEU 118 - HD3 PRO 409 far 0 83 0 - 7.9-21.5 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.4-12.6 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 9.6-12.1 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 5.50 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.9-5.2 1682/2.3=99, 3686/3.0=92, 1686/1.8=91, ~3887=74...(18) QB ALA 115 - HD3 PRO 409 far 0 99 0 - 8.5-18.6 HG LEU 62 - HD3 PRO 109 far 0 87 0 - 9.8-15.5 Violated in 5 structures by 0.04 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 11 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLN 105 - HD3 PRO 109 far 7 93 8 - 4.1-6.8 HB2 LEU 118 - HD3 PRO 109 far 2 96 3 - 4.3-8.8 QB GLU 114 - HD3 PRO 409 far 0 100 0 - 4.6-22.4 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 4.6-6.5 QB GLN 105 - HD3 PRO 409 far 0 93 0 - 6.6-26.3 QB GLN 59 - HD3 PRO 109 far 0 100 0 - 8.2-15.8 HB2 LEU 118 - HD3 PRO 409 far 0 96 0 - 8.6-24.9 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 8.9-11.4 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 9.2-14.1 HG2 PRO 109 - HD3 PRO 409 far 0 100 0 - 9.7-26.8 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 102 + HD3 PRO 409 far 0 99 0 - 6.3-28.1 HA PRO 98 + HD3 PRO 409 far 0 78 0 - 6.5-25.9 HA ALA 102 + HD3 PRO 109 far 0 99 0 - 8.3-10.9 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 8.7-10.4 HD2 PRO 112 + HD3 PRO 409 far 0 99 0 - 9.4-23.2 Violated in 20 structures by 4.57 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 3.8-4.9 1682/2.3=96, 1686=93, 3686/3.0=84, 3671/1.8=69...(17) QB ALA 115 - HD2 PRO 409 far 0 99 0 - 8.4-18.0 HG LEU 62 - HD2 PRO 109 far 0 87 0 - 9.8-15.2 Violated in 6 structures by 0.04 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 11 assignments used, quality = 0.91: QD1 LEU 118 + HD2 PRO 109 OK 80 83 98 99 1.7-3.6 3940=63, 2.1/3939=36, 3924/3.6=30, 3670/1.8=28...(21) QD2 LEU 118 + HD2 PRO 109 OK 57 100 58 99 2.5-4.8 2.1/3940=53, 3689/3.0=43, 3939=39, 3685/3.0=35...(20) QD1 LEU 93 - HD2 PRO 109 far 9 76 13 - 3.4-7.5 QD1 LEU 93 - HD2 PRO 409 far 0 76 0 - 4.7-21.6 QD2 LEU 118 - HD2 PRO 409 far 0 100 0 - 6.0-20.2 HB3 LEU 96 - HD2 PRO 409 far 0 99 0 - 6.6-19.1 QD1 LEU 118 - HD2 PRO 409 far 0 83 0 - 7.7-20.9 QG2 ILE 100 - HD2 PRO 409 far 0 96 0 - 9.0-17.4 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.0-13.6 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 9.2-12.4 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 10.0-11.6 Violated in 3 structures by 0.03 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 11 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 - HD2 PRO 409 far 2 100 3 - 3.9-22.0 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 4.2-7.1 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.5-6.0 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.9-7.1 QB GLN 105 - HD2 PRO 409 far 0 93 0 - 5.6-25.4 HB2 LEU 118 - HD2 PRO 409 far 0 96 0 - 8.1-23.9 HG3 PRO 98 - HD2 PRO 409 far 0 99 0 - 8.8-24.4 QB GLN 59 - HD2 PRO 109 far 0 100 0 - 8.8-15.2 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 9.5-11.6 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 9.7-17.6 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 102 + HD2 PRO 409 far 0 99 0 - 4.8-26.9 HA PRO 98 + HD2 PRO 409 far 0 78 0 - 5.0-24.6 HA ALA 102 + HD2 PRO 109 far 0 99 0 - 8.4-11.3 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.2-10.2 HA GLU 99 + HD2 PRO 409 far 0 96 0 - 9.3-25.0 Violated in 20 structures by 4.81 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 7 100 8 - 3.7-5.3 QB GLU 114 - HG3 PRO 409 far 2 100 3 - 3.2-20.1 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 4.4-7.9 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.8-7.2 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 6.3-23.9 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 6.7-13.4 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.3-9.4 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 7.9-16.0 HB2 LEU 118 - HG3 PRO 409 far 0 96 0 - 8.0-22.2 HB2 PRO 112 - HG3 PRO 409 far 0 97 0 - 8.6-17.0 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 8.8-13.0 HG2 PRO 109 - HG3 PRO 409 far 0 100 0 - 9.4-24.2 HB2 GLU 60 - HG3 PRO 409 far 0 89 0 - 9.5-19.5 HG3 PRO 98 - HG3 PRO 409 far 0 99 0 - 9.6-23.6 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.73 A increased from 3.51 A): 3 out of 12 assignments used, quality = 0.97: QD1 LEU 118 + HG3 PRO 109 OK 80 83 98 99 1.8-3.7 3940/2.3=56, 3942/3887=35, ~3939=31, 3689/2.3=30...(19) QD2 LEU 118 + HG3 PRO 109 OK 80 100 80 99 1.8-4.8 3689/2.3=51, 3939/2.3=47, 3685/2.3=41, ~3940=40...(19) QD1 LEU 93 + HG3 PRO 109 OK 33 76 45 95 2.7-5.9 2.1/3266=61, 3270=57, 3275/2.3=44, ~3276=35...(8) QD1 LEU 93 - HG3 PRO 409 far 2 76 3 - 3.5-20.0 HB3 LEU 96 - HG3 PRO 409 far 0 99 0 - 5.3-17.7 QD2 LEU 118 - HG3 PRO 409 far 0 100 0 - 6.3-18.5 QD1 LEU 118 - HG3 PRO 409 far 0 83 0 - 7.5-19.3 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.0-11.0 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.3-10.0 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 8.7-10.9 QG2 ILE 100 - HG3 PRO 409 far 0 96 0 - 9.0-16.8 QD2 LEU 86 - HG3 PRO 409 far 0 78 0 - 10.0-20.3 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 109 - HG3 PRO 409 far 0 99 0 - 7.2-24.6 HA ALA 95 - HG3 PRO 409 far 0 65 0 - 7.3-18.5 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 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 109 - HG3 PRO 409 far 0 100 0 - 9.9-26.1 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 13 assignments used, quality = 0.94: QD2 LEU 118 + HB3 PRO 109 OK 87 97 90 99 2.4-4.5 3689/1.8=57, 3939/3.0=39, 3917/1283=36, ~3940=30...(21) QD1 LEU 118 + HB3 PRO 109 OK 53 65 83 97 3.2-5.0 3940/3.0=36, ~3689=33, 3689/1.8=33, 3924/2.3=29...(19) HB3 LEU 96 - HB3 PRO 409 far 0 92 0 - 6.4-17.2 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 6.8-19.2 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.8-9.3 QD2 LEU 118 - HB3 PRO 409 far 0 97 0 - 8.0-18.7 QD2 LEU 86 - HB3 PRO 409 far 0 92 0 - 8.3-18.9 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 8.6-11.4 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 9.5-12.2 QD1 ILE 100 - HB3 PRO 409 far 0 71 0 - 9.5-14.0 QG2 ILE 100 - HB3 PRO 409 far 0 100 0 - 9.6-16.8 QG1 VAL 88 - HB3 PRO 409 far 0 100 0 - 9.9-12.8 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 9.9-12.5 Violated in 1 structures by 0.02 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 2.3-3.4 1682/2.3=76, 2.9/1283=66, 1684/1.8=49, 1686/3.0=43...(17) QB ALA 115 - HB3 PRO 409 far 0 99 0 - 5.6-15.9 HG LEU 62 - HB3 PRO 109 far 0 87 0 - 6.9-11.9 HG LEU 62 - HB3 PRO 409 far 0 87 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 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 - 9.7-24.4 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 16 assignments used, quality = 0.94: QD2 LEU 118 + HB2 PRO 109 OK 88 97 98 92 1.4-3.2 3685/1.8=29, 3939/3.0=23, 3917/3704=21, ~3924=17...(21) QD1 LEU 118 + HB2 PRO 109 OK 51 65 90 87 1.7-3.7 3940/3.0=23, 3685/1.8=18, ~3685=17, 3681/2.3=16...(19) HB3 LEU 96 - HB2 PRO 409 far 0 92 0 - 5.5-16.8 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 5.8-13.2 QD1 LEU 118 - HB2 PRO 409 far 0 65 0 - 6.6-19.2 QD2 LEU 118 - HB2 PRO 409 far 0 97 0 - 7.3-18.8 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 7.9-10.6 QG2 ILE 100 - HB2 PRO 409 far 0 100 0 - 8.3-16.1 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 8.3-16.6 QD1 ILE 100 - HB2 PRO 409 far 0 71 0 - 8.4-13.5 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 8.7-11.5 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 8.8-11.5 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 9.0-10.4 QD1 ILE 100 - HB3 PRO 426 far 0 66 0 - 9.5-18.3 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 9.6-16.7 QD2 LEU 86 - HB2 PRO 409 far 0 92 0 - 9.7-20.0 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 - 4.1-10.3 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.4-7.3 HB ILE 100 + HB2 PRO 409 far 0 71 0 - 7.6-19.1 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 8.4-11.6 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 9.1-17.2 Violated in 20 structures by 3.05 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 7.4-8.7 HA PRO 98 + HB3 PRO 409 far 0 100 0 - 8.1-22.7 HA LEU 86 + HB3 PRO 409 far 0 73 0 - 8.9-22.6 HA LEU 118 + HB3 PRO 409 far 0 68 0 - 9.3-21.8 HA LEU 86 + HB3 PRO 109 far 0 73 0 - 9.4-12.6 Violated in 20 structures by 2.75 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 99 + HB3 PRO 126 far 0 76 0 - 5.1-16.4 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 5.8-7.3 HA PRO 98 + HB2 PRO 409 far 0 97 0 - 6.6-22.4 HA ARG 103 + HB2 PRO 409 far 0 97 0 - 8.7-26.0 HA GLU 99 + HB3 PRO 426 far 0 76 0 - 8.7-23.8 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 8.8-16.1 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.2-12.2 HA LEU 118 + HB2 PRO 409 far 0 83 0 - 9.6-21.7 HA PRO 98 + HB3 PRO 426 far 0 93 0 - 9.8-26.7 HA ARG 103 + HB3 PRO 426 far 0 94 0 - 9.9-28.7 HA PRO 98 + HB3 PRO 126 far 0 93 0 - 9.9-20.6 Violated in 20 structures by 2.46 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 3.5-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 6.2-8.4 H GLY 110 - HA PRO 409 far 0 97 0 - 9.3-26.6 H GLU 113 - HA PRO 409 far 0 100 0 - 9.8-21.2 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.9-3.5 4.0=100 H GLU 113 - HB3 PRO 109 far 15 98 15 - 4.7-6.4 H GLU 113 - HB3 PRO 409 far 0 98 0 - 7.3-18.9 H GLY 110 - HB3 PRO 409 far 0 85 0 - 8.8-24.7 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.3-4.3 4.0=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 5.9-7.6 H GLU 113 - HB2 PRO 409 far 0 100 0 - 8.2-19.5 H GLY 110 - HB2 PRO 409 far 0 97 0 - 9.6-25.1 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 6 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.4-4.6 2.9/1682=88, 3704/2.3=88, 3.0/3887=81, 3701/2.3=80...(22) H ALA 115 - HG3 PRO 409 far 0 78 0 - 6.1-20.4 H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.1-8.4 H GLY 121 - HG3 PRO 409 far 0 100 0 - 8.0-20.5 H VAL 104 - HG3 PRO 409 far 0 100 0 - 8.1-23.3 H GLY 121 - HG3 PRO 109 far 0 100 0 - 8.7-11.5 Violated in 11 structures by 0.15 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 14 assignments used, quality = 0.00: H GLY 121 + HG3 PRO 397 far 7 95 8 - 4.5-17.2 H GLY 121 + HG3 PRO 398 far 5 93 5 - 3.4-24.4 H VAL 104 + HG3 PRO 398 far 2 93 3 - 4.6-22.9 H ARG 124 + HG3 PRO 397 far 2 69 3 - 5.0-17.3 H ARG 124 + HG3 PRO 97 far 0 69 0 - 6.2-12.5 H ARG 124 + HG3 PRO 398 far 0 67 0 - 6.7-23.7 H VAL 104 + HG3 PRO 397 far 0 95 0 - 7.2-16.7 H VAL 104 + HG3 PRO 97 far 0 95 0 - 7.6-9.2 H VAL 104 + HG2 PRO 109 far 0 97 0 - 7.6-9.8 H GLY 121 + HG3 PRO 97 far 0 95 0 - 8.2-11.3 H GLY 121 + HG2 PRO 409 far 0 97 0 - 8.7-21.7 H VAL 104 + HG2 PRO 409 far 0 97 0 - 9.3-24.5 H VAL 104 + HG3 PRO 98 far 0 93 0 - 9.5-11.3 H GLY 121 + HG2 PRO 109 far 0 97 0 - 9.7-12.6 Violated in 16 structures by 1.64 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 5 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-2.3 1261=100, 553/2.3=89, 3702/1.8=80, 537/4.0=79...(15) HE21 GLN 107 - HB3 PRO 109 poor 13 65 20 - 4.5-9.8 H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.6-7.8 H GLN 107 - HB3 PRO 409 far 0 100 0 - 8.7-26.5 H SER 111 - HB3 PRO 409 far 0 100 0 - 9.3-22.7 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 2.1-3.4 1283=89, 3704/1.8=89, 2.9/3686=71, 3698/2.3=58...(21) H VAL 104 - HB3 PRO 409 far 0 99 0 - 7.9-23.1 H ALA 115 - HB3 PRO 409 far 0 95 0 - 7.9-19.9 H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.2-11.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 7 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.0 1261/1.8=97, 553/2.3=89, 537/4.0=79, 1262/2.3=77...(14) HE21 GLN 107 - HB2 PRO 109 poor 15 65 23 - 3.4-8.1 H GLN 107 - HB2 PRO 109 far 12 100 13 - 5.2-6.8 H GLN 107 - HB2 PRO 409 far 0 100 0 - 8.1-26.3 HE21 GLN 107 - HB2 PRO 409 far 0 65 0 - 9.3-24.2 H SER 111 - HB2 PRO 409 far 0 100 0 - 9.6-23.2 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 9.8-17.6 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 2.1-3.4 1283=89, 3704/1.8=89, 2.9/3686=71, 3698/2.3=58...(21) H VAL 104 - HB3 PRO 409 far 0 99 0 - 7.9-23.1 H ALA 115 - HB3 PRO 409 far 0 95 0 - 7.9-19.9 H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.2-11.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.90 A increased from 3.67 A): 1 out of 6 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.8-3.9 1283/1.8=80, 3698/2.3=44, 573/2.3=37, 2.9/1684=37...(22) H GLY 128 - HB3 PRO 126 far 10 78 13 - 4.1-8.1 H VAL 104 - HB2 PRO 409 far 0 99 0 - 6.4-22.7 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.7-10.1 H ALA 115 - HB2 PRO 409 far 0 95 0 - 7.9-20.2 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.1-10.0 Violated in 4 structures by 0.02 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.97: H ARG 108 + HD2 PRO 109 OK 97 100 100 97 2.0-4.3 4.8=86, 1247/2.3=65, 491/3707=20, 1251/3939=17...(6) Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 4 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 3.0-4.9 529/1.8=93, 491/3706=78, ~3616=52, 1233/6.6=50...(8) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.6-5.7 1261/3.0=88, 1262/2.3=84, 553/3.6=79, 3702/3.0=77...(11) HE21 GLN 107 + HD2 PRO 109 OK 26 85 38 82 2.4-7.8 7.3/3706=36, 508/6.8=34, 3920/3940=27, 1240/3939=19...(7) H SER 111 - HD2 PRO 409 far 0 95 0 - 8.5-25.5 Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 4 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 3.4-4.8 529=97, 491/4.8=75, 3.3/3616=50, 1232/7.2=39...(8) H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.5-5.9 1261/3.0=88, 1262/2.3=84, 553/3.6=79, 3702/3.0=77...(13) HE21 GLN 107 + HD3 PRO 109 OK 34 85 45 88 2.0-8.3 3.8/3616=47, 6.6/529=41, 508/6.8=34, 1240/3670=13...(9) H SER 111 - HD3 PRO 409 far 0 95 0 - 7.8-25.9 Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.5-3.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 109 + HA2 GLY 110 OK 94 100 100 94 4.5-4.7 5.2=72, 553/3.5=62, 3.8/3712=25, 3856/3712=19 Violated in 3 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 10 assignments used, quality = 0.98: HG2 PRO 109 + HA2 GLY 110 OK 89 98 93 99 4.6-5.0 3.8/3711=69, ~1256=58, 6.4=58, 1254/2.9=54...(6) QB GLU 114 + HA2 GLY 110 OK 83 89 95 99 4.3-5.5 3857/3.5=78, 3856/3711=56, ~1252=44, 3738/3722=43...(7) QB GLU 85 - HA2 GLY 110 far 0 68 0 - 6.3-10.1 QB GLN 105 - HA2 GLY 410 far 0 100 0 - 6.6-26.6 QB GLU 114 - HA2 GLY 410 far 0 89 0 - 8.0-23.2 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 8.3-11.7 HG2 PRO 109 - HA2 GLY 410 far 0 98 0 - 8.5-27.1 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 8.8-11.5 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.2-10.0 QB GLN 59 - HA2 GLY 110 far 0 95 0 - 10.0-17.3 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 = 0.93: QD1 LEU 89 + HA2 GLY 110 OK 93 93 100 100 3.6-5.6 3715/1.8=74, 3194/3.5=73, 3737/5.0=68, 1258/2.9=45...(6) QD2 LEU 93 - HA2 GLY 110 far 17 100 18 - 4.8-10.2 QD2 LEU 93 - HA2 GLY 410 far 5 100 5 - 5.2-20.9 QD1 LEU 89 - HA2 GLY 410 far 0 93 0 - 8.4-21.6 Violated in 1 structures by 0.02 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.2-4.9 5.4=100 HB3 GLU 113 - HA2 GLY 410 far 8 65 13 - 5.4-21.4 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 8.7-10.5 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 5.05 A increased from 4.76 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 89 + HA3 GLY 110 OK 92 93 100 99 2.5-5.1 3713/1.8=70, 3194/3.5=64, 3737/5.0=59, 1258/2.9=39...(6) QD2 LEU 93 + HA3 GLY 110 OK 20 100 25 80 3.5-9.3 3266/6.4=37, 3276/7.1=33, 1258/2.9=22, 1264/3.5=21...(7) QD2 LEU 93 - HA3 GLY 410 far 0 100 0 - 5.9-20.6 QD1 LEU 89 - HA3 GLY 410 far 0 93 0 - 8.7-21.4 Violated in 1 structures by 0.01 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.0-3.3 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 6.5-8.5 H GLU 113 - HA2 GLY 410 far 0 99 0 - 8.6-22.1 H GLY 110 - HA2 GLY 410 far 0 100 0 - 9.4-28.2 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.1-3.4 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.0-9.9 H SER 111 - HA3 GLY 410 far 0 99 0 - 9.6-25.3 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.4 2.9=100 H GLU 113 - HA3 GLY 410 far 0 100 0 - 7.0-21.3 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.6-5.2 HA3 GLY 110 - HB3 SER 411 far 0 60 0 - 7.3-25.1 HA ARG 108 - HB3 SER 411 far 0 99 0 - 8.1-28.1 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.4-9.1 HB2 SER 111 - HB3 SER 411 far 0 100 0 - 9.4-21.5 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.37 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.67: HA2 GLY 110 + HB3 SER 111 OK 67 76 100 88 3.8-4.3 6.3=34, 5.4/3739=33, ~559=28, 6.6/3733=26...(8) HA GLU 81 - HB3 SER 111 far 0 98 0 - 8.6-12.9 HA2 GLY 110 - HB3 SER 411 far 0 76 0 - 8.8-25.9 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 2.8-2.9 3.0=100 HA SER 111 - HB3 SER 411 far 0 100 0 - 7.5-21.5 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.5-3.0 3.8=100 H SER 111 - HB3 SER 411 far 0 100 0 - 7.6-22.9 H GLN 107 - HB3 SER 411 far 0 99 0 - 9.9-27.7 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.95 A increased from 4.66 A): 2 out of 6 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 3.7-5.0 550/1.8=97, 549/3733=72, 545/3.0=64, 3816/4.9=42...(10) H GLY 110 + HB3 SER 111 OK 95 96 100 100 4.8-5.4 537/3.8=80, 2.9/3722=77, 559/3.0=60, 4.0/3739=59...(8) H GLY 110 - HB3 SER 411 far 0 96 0 - 6.6-24.9 H GLU 113 - HB3 SER 411 far 0 100 0 - 9.1-19.3 H VAL 88 - HB3 SER 111 far 0 60 0 - 9.2-12.4 H VAL 88 - HB3 SER 411 far 0 60 0 - 9.5-17.7 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 - 6.8-19.8 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 - 4.5-5.5 HA PRO 112 - HB2 SER 411 far 0 90 0 - 5.9-16.3 HA GLN 91 - HB2 SER 411 far 0 68 0 - 6.9-20.5 HA PHE 92 - HB2 SER 411 far 0 100 0 - 7.3-16.4 HA GLN 105 - HB2 SER 411 far 0 78 0 - 8.4-23.6 HB3 SER 111 - HB2 SER 411 far 0 100 0 - 9.4-21.5 HA PHE 92 - HB2 SER 111 far 0 100 0 - 9.5-11.4 HA GLN 105 - HB2 SER 111 far 0 78 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.28 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 2.9-4.0 1.8/3734=83, 4.9=68, ~3733=60, 3730/3.0=56...(11) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 5.3-5.7 HD3 PRO 112 - HB2 SER 411 far 0 60 0 - 7.1-17.7 HA GLU 81 - HB2 SER 111 far 0 100 0 - 7.3-12.0 HA2 GLY 110 - HB2 SER 411 far 0 90 0 - 8.2-24.2 Violated in 0 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 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 - 6.8-19.8 HA ARG 108 - HA SER 111 far 0 99 0 - 7.9-9.5 HA3 GLY 110 - HA SER 411 far 0 60 0 - 9.4-23.9 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 7 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.6 3.8=98, 1.8/3732=77, 2.3/3767=43, 3762/3.0=42...(14) HA GLU 113 - HA SER 411 far 0 81 0 - 4.4-16.3 HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.5-4.8 HA GLU 113 - HA SER 111 far 0 81 0 - 6.7-7.4 HA GLU 81 - HA SER 111 far 0 93 0 - 8.4-11.9 HD3 PRO 112 - HA SER 411 far 0 95 0 - 8.6-17.9 HA ARG 66 - HA SER 111 far 0 85 0 - 8.9-12.4 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 2.8-2.9 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA GLN 91 - HA SER 411 far 0 85 0 - 6.6-19.1 HB3 SER 111 - HA SER 411 far 0 100 0 - 7.5-21.5 HA PHE 92 - HA SER 111 far 0 100 0 - 8.2-11.1 HA PHE 92 - HA SER 411 far 0 100 0 - 8.3-15.2 HA PRO 112 - HA SER 411 far 0 98 0 - 8.5-16.8 HA GLN 105 - HA SER 111 far 0 92 0 - 8.7-11.3 HA GLN 91 - HA SER 111 far 0 85 0 - 9.2-12.9 HA GLN 105 - HA SER 411 far 0 92 0 - 9.5-24.6 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.3-2.8 3.8=88, 1.8/3730=69, 3733/3.0=47, 3734/3.0=47...(13) HD2 PRO 112 - HA SER 411 far 0 100 0 - 7.0-18.1 HA GLN 64 - HA SER 411 far 0 95 0 - 8.1-19.9 Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.98: HD2 PRO 112 + HB3 SER 111 OK 98 99 100 100 3.1-3.7 3763/1.8=69, 3732/3.0=63, 4.9=55, ~3728=48...(13) HA ALA 63 - HB3 SER 411 far 0 73 0 - 7.5-17.4 HA GLN 64 - HB3 SER 411 far 0 100 0 - 7.7-21.6 HA ALA 63 - HB3 SER 111 far 0 73 0 - 8.1-16.7 HD2 PRO 112 - HB3 SER 411 far 0 99 0 - 9.5-19.8 Violated in 1 structures by 0.00 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.6-2.7 3763=87, 1.8/3728=68, 3732/3.0=64, 3733/1.8=61...(11) HA GLN 64 - HB2 SER 411 far 0 81 0 - 6.4-19.9 HD2 PRO 112 - HB2 SER 411 far 0 99 0 - 8.5-18.2 Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.3-3.9 3.8=100 H SER 111 - HB2 SER 411 far 0 100 0 - 7.5-21.2 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 2.2-3.9 550=100, 549/3763=58, 545/3.0=52, 5.6/3728=37...(10) H GLY 110 - HB2 SER 111 far 0 96 0 - 5.6-6.4 H GLY 110 - HB2 SER 411 far 0 96 0 - 7.2-23.2 H VAL 88 - HB2 SER 411 far 0 60 0 - 7.8-16.5 H GLU 113 - HB2 SER 411 far 0 100 0 - 8.6-17.7 H VAL 88 - HB2 SER 111 far 0 60 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 89 + HA SER 111 OK 90 92 100 98 1.6-3.3 3193=76, 3194/3.0=42, 3753/3.8=36, 3775/3732=36...(8) QD2 LEU 93 - HA SER 111 far 2 100 3 - 4.1-8.9 QD2 LEU 93 - HA SER 411 far 2 100 3 - 4.4-17.3 QD1 LEU 89 - HA SER 411 far 0 92 0 - 5.2-17.8 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 15 assignments used, quality = 0.89: QB GLU 114 + HB3 SER 111 OK 89 95 100 94 2.4-4.6 3857/3.8=78, ~572=37, 6.3/3725=20, 3856/8.8=20...(6) QB GLU 85 - HB3 SER 111 far 10 78 13 - 4.5-7.9 HG2 PRO 109 - HB3 SER 111 far 7 100 8 - 5.5-6.5 HG2 PRO 109 - HB3 SER 411 far 2 100 3 - 5.7-23.8 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.6-7.1 QB GLN 59 - HB3 SER 111 far 0 98 0 - 7.4-14.9 QB GLN 105 - HB3 SER 411 far 0 99 0 - 7.8-23.6 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.1-11.4 QB GLU 85 - HB3 SER 411 far 0 78 0 - 8.2-19.6 QB GLU 67 - HB3 SER 411 far 0 81 0 - 8.5-19.9 QB GLU 114 - HB3 SER 411 far 0 95 0 - 8.6-20.8 QB GLN 59 - HB3 SER 411 far 0 98 0 - 9.0-15.9 HB2 PRO 112 - HB3 SER 411 far 0 100 0 - 9.4-16.1 HB2 GLU 60 - HB3 SER 411 far 0 71 0 - 9.6-20.1 QB GLU 67 - HB3 SER 111 far 0 81 0 - 9.7-18.1 Violated in 1 structures by 0.01 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 1 out of 7 assignments used, quality = 0.91: HB3 PRO 109 + HB3 SER 111 OK 91 99 100 92 4.3-4.8 1261/3.8=69, 5.4/3722=44, 3740/1.8=37, 4.0/3725=26 HB3 GLU 113 - HB3 SER 111 far 6 73 8 - 5.0-6.9 HB3 GLU 113 - HB3 SER 411 far 0 73 0 - 5.9-19.3 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.6-7.0 HB3 PRO 109 - HB3 SER 411 far 0 99 0 - 7.5-23.0 HB3 PRO 112 - HB3 SER 411 far 0 93 0 - 8.1-16.7 HG LEU 96 - HB3 SER 411 far 0 83 0 - 9.6-18.4 Violated in 11 structures by 0.06 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.32 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 88 4.5-5.7 1261/554=76, 3739/1.8=50 QB ARG 66 - HB2 SER 111 far 5 97 5 - 5.4-12.5 HB3 PRO 109 - HB2 SER 411 far 0 92 0 - 7.6-21.3 QB ARG 66 - HB2 SER 411 far 0 97 0 - 8.7-14.2 HG LEU 96 - HB2 SER 411 far 0 100 0 - 8.8-17.4 QB ALA 61 - HB2 SER 411 far 0 78 0 - 9.2-13.5 QB ALA 61 - HB2 SER 111 far 0 78 0 - 9.5-11.1 Violated in 2 structures by 0.02 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 5.46 A increased from 4.85 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 89 + HA PRO 112 OK 100 100 100 100 2.5-5.9 3.1/3744=96, 3758/3.6=46, ~3793=32, ~3795=31...(7) HG3 GLU 114 + HA PRO 112 OK 22 100 23 100 5.5-7.1 3866/3.5=75, 3865/3804=64, 4.9/3803=54, 3863/5.9=49...(10) HB2 LEU 89 - HA PRO 412 far 5 100 5 - 4.0-15.9 HG3 GLU 114 - HA PRO 412 far 5 100 5 - 5.6-17.2 HB VAL 119 - HA PRO 112 far 0 100 0 - 7.1-11.5 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 7.6-10.2 HG3 GLU 85 - HA PRO 412 far 0 99 0 - 8.0-19.3 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 8.2-10.9 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 9.1-13.4 HB2 GLN 64 - HA PRO 412 far 0 90 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.96: QB ALA 115 + HA PRO 112 OK 95 100 100 95 2.0-2.9 1680/3744=45, 2.9/3804=43, 3.6/3805=28, 1689/3803=19...(16) HG LEU 62 + HA PRO 112 OK 27 99 28 98 1.8-7.6 2.1/3746=40, ~8210=37, ~2266=36, ~3752=26...(23) HG LEU 62 - HA PRO 412 far 2 99 3 - 4.2-9.5 QB ALA 115 - HA PRO 412 far 0 100 0 - 5.9-12.4 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 5.46 A increased from 4.37 A): 3 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.9-4.9 3796/2.3=98, 3794/2.3=86, 3777/3.8=86, 3789/3.8=78...(15) QD2 LEU 118 + HA PRO 112 OK 38 98 40 96 5.0-7.3 3917/3804=70, 1278/3803=49, 1681/3742=36, 8.4/3805=21...(8) QD1 LEU 93 + HA PRO 112 OK 36 60 83 73 1.8-6.6 2.1/3278=18, 3299/3804=17, 6.8/108=16, 6.7/385=14...(9) QD1 LEU 118 - HA PRO 112 far 9 68 13 - 5.5-7.6 QD1 LEU 93 - HA PRO 412 poor 6 60 43 25 2.4-15.5 3794/2.3=9, 3845/5.3=8, ~3798=4, 3.1/1037=3 QD2 LEU 86 - HA PRO 412 far 0 90 0 - 6.5-15.0 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 6.9-14.6 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 7.0-8.7 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 7.8-11.2 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 8.4-11.0 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.4-10.2 QD1 LEU 118 - HA PRO 412 far 0 68 0 - 8.7-15.9 QD2 LEU 118 - HA PRO 412 far 0 98 0 - 8.7-15.4 QD1 ILE 100 - HA PRO 412 far 0 68 0 - 8.8-12.6 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 = 0.84: QD2 LEU 89 + HA PRO 112 OK 84 90 100 93 1.3-3.2 3776/3.8=41, 1680/3742=30, 1287/3804=24, 3793/2.3=24...(13) QD2 LEU 89 - HA PRO 412 far 0 90 0 - 4.3-13.6 QD1 LEU 65 - HA PRO 112 far 0 100 0 - 4.7-6.4 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 6.3-9.5 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 6.5-11.2 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 7.4-12.8 Violated in 0 structures by 0.00 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 5.31 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.89: QD1 LEU 62 + HA PRO 112 OK 83 85 98 100 1.4-5.7 ~8210=77, 2.1/3746=77, ~2266=76, 3792/2.3=71...(26) QD1 LEU 62 + HA PRO 412 OK 36 85 43 99 2.8-7.7 ~8264=72, ~8266=70, 3792/2.3=25, 3791/2.3=24...(21) Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + HA PRO 112 OK 97 100 98 100 2.2-4.9 8210/2.3=87, 3751/2.3=54, 3747/3.8=54, 3749/3.8=45...(29) QD2 LEU 62 + HA PRO 412 OK 22 100 23 96 4.6-7.5 ~8265=48, ~8267=46, 8215/108=24, 8216/111=23...(22) Violated in 3 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 = 0.92: QD2 LEU 62 + HG3 PRO 112 OK 92 100 93 100 3.0-5.0 8210/2.3=83, 2262/3777=67, 3749/1.8=58, 3751/2.3=51...(21) QD2 LEU 62 - HG3 PRO 412 far 5 100 5 - 4.5-6.8 QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 9.0-12.6 QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 9.7-12.5 Violated in 2 structures by 0.07 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.50 A increased from 4.57 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 3.5-5.8 2.1/3747=98, ~8210=81, ~2266=80, 3792/2.3=72...(21) QD1 LEU 62 + HG3 PRO 412 OK 44 85 53 99 4.5-8.0 ~8264=75, ~8266=73, 3792/2.3=26, 3791/2.3=25...(12) Violated in 1 structures by 0.00 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 3.0-4.6 8210/2.3=96, 3747/1.8=93, 2262/3789=74, 3751/2.3=65...(22) QD2 LEU 62 - HG2 PRO 412 far 2 100 3 - 5.2-7.3 QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 8.3-13.8 QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.41 A increased from 5.09 A): 2 out of 2 assignments used, quality = 0.95: QD1 LEU 62 + HG2 PRO 112 OK 93 96 98 100 3.4-5.9 2.1/3749=88, ~8210=79, ~2266=78, ~3747=78...(20) QD1 LEU 62 + HG2 PRO 412 OK 29 96 30 100 5.0-8.2 ~8268=80, ~8264=73, ~8266=71, 3748/1.8=27...(13) Violated in 1 structures by 0.00 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 1.4-3.7 8210/1.8=94, 3747/2.3=73, 2262/3796=66, 3749/2.3=59...(32) QD2 LEU 62 + HB3 PRO 412 OK 30 100 33 92 3.4-6.9 ~8265=54, 8215/144=19, 2.1/3791=18, 3752/1.8=18...(19) QD1 LEU 73 - HB3 PRO 412 far 0 100 0 - 10.0-13.1 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 1.4-3.1 2266=100, 3747/2.3=63, 2.1/3792=51, 3751/1.8=51...(32) QD2 LEU 62 + HB2 PRO 412 OK 26 100 30 87 4.0-5.9 ~8267=44, 2.1/3792=18, 8215/152=15, 3751/1.8=15...(15) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 8.8-11.0 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 1.6-3.8 3775/1.8=74, ~3776=62, 3737/3.8=60, 3.1/3758=58...(17) QD2 LEU 93 - HD3 PRO 112 far 7 99 8 - 4.1-8.9 QD1 LEU 89 - HD3 PRO 412 far 5 68 8 - 4.7-16.1 QD2 LEU 93 - HD3 PRO 412 far 2 99 3 - 4.8-15.8 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 1.8-3.6 1.8/3758=89, 3.1/3753=76, ~3776=60, ~3775=54...(13) HB3 LEU 62 + HD3 PRO 112 OK 35 78 45 100 4.9-10.0 ~3747=53, ~8210=49, ~2266=49, ~3749=47...(21) HB3 LEU 86 - HD3 PRO 412 far 5 100 5 - 4.6-19.0 HB3 LEU 89 - HD3 PRO 412 far 0 100 0 - 6.1-17.2 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 6.5-8.9 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 7.1-11.5 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.2-9.5 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 HG LEU 86 - HD3 PRO 412 far 0 81 0 - 5.2-18.2 HG3 PRO 112 - HD3 PRO 412 far 0 100 0 - 5.5-13.7 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.0-12.0 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.1-10.4 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 7.5-11.1 HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 7.8-16.1 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 8.5-11.8 HG LEU 87 - HD3 PRO 412 far 0 87 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 9 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 GLU 113 - HD3 PRO 412 far 11 85 13 - 3.2-15.9 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 5.7-7.4 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 5.7-6.8 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.6-9.1 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 7.7-13.5 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 9.0-14.9 HG LEU 96 - HD3 PRO 412 far 0 71 0 - 9.3-15.5 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 6.9-13.6 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 7.5-18.4 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 8.8-11.8 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 7 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 1.3-4.3 3.1/3753=68, 1.8/3754=52, ~3776=51, ~3775=46...(14) HG3 GLU 85 - HD3 PRO 112 far 5 60 8 - 5.1-7.7 HG3 GLU 114 - HD3 PRO 112 far 2 87 3 - 5.3-8.0 HB2 LEU 89 - HD3 PRO 412 far 0 78 0 - 5.4-16.4 HG3 GLU 85 - HD3 PRO 412 far 0 60 0 - 6.0-19.1 HG3 GLU 114 - HD3 PRO 412 far 0 87 0 - 7.0-19.1 HB2 GLN 64 - HD3 PRO 412 far 0 100 0 - 9.6-18.4 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 - 9.4-12.4 HG3 GLN 101 + HD3 PRO 412 far 0 100 0 - 9.5-19.7 Violated in 20 structures by 5.71 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 12 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 94 - HD2 PRO 412 far 0 78 0 - 4.9-20.8 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 5.2-14.9 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.3-5.6 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 6.6-9.4 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 6.8-10.9 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-6.9 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 6.8-10.2 HD3 PRO 112 - HD2 PRO 412 far 0 100 0 - 7.0-15.9 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 8.7-13.0 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 9.3-14.2 HA2 GLY 110 - HD2 PRO 412 far 0 98 0 - 9.8-22.7 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 - 7.0-15.9 HA GLN 64 - HD3 PRO 412 far 0 93 0 - 7.2-17.8 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 6 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 2.9-4.0 3734/1.8=86, 4.9=77, 3.0/3730=71, ~3733=64...(11) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.3-7.0 HB2 SER 111 - HD3 PRO 412 far 0 98 0 - 7.1-17.7 HA ALA 61 - HD3 PRO 412 far 0 90 0 - 9.9-16.0 HA ARG 108 - HD3 PRO 112 far 0 92 0 - 9.9-11.8 HA3 GLY 110 - HD3 PRO 412 far 0 83 0 - 9.9-21.9 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 1.6-2.7 3734=99, 1.8/3733=80, 3728/1.8=74, 3.0/3732=71...(11) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.8-7.1 HA3 GLY 110 - HD2 PRO 412 far 0 65 0 - 8.2-21.9 HB2 SER 111 - HD2 PRO 412 far 0 100 0 - 8.5-18.2 HA ALA 61 - HD2 PRO 412 far 0 98 0 - 8.9-16.6 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.6 3.8=100 HA SER 111 - HD3 PRO 412 far 0 99 0 - 8.6-17.9 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.3-2.8 3.8=100 HA SER 111 - HD2 PRO 412 far 0 100 0 - 7.0-18.1 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.4-4.8 3732/2.3=86, 3730/2.3=85, 3767/1.8=68, 5.7=65...(14) HA SER 111 - HG3 PRO 412 far 0 90 0 - 6.1-15.8 Violated in 0 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.4-4.8 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 - 7.7-15.8 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 3.1-3.7 3733=96, 1.8/3734=79, 3.0/3732=70, ~3728=52...(13) HA GLN 91 - HD2 PRO 412 far 0 93 0 - 5.0-19.2 HA PRO 112 - HD2 PRO 412 far 0 100 0 - 6.4-15.0 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 6.5-15.2 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 7.4-11.8 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 7.8-10.4 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 9.0-14.1 HA GLN 105 - HD2 PRO 412 far 0 97 0 - 9.4-22.8 HB3 SER 111 - HD2 PRO 412 far 0 97 0 - 9.5-19.8 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 9.7-12.7 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 4.2-4.7 3733/1.8=79, 1.8/3762=69, 3.0/3730=64, 4.9=63...(12) HA GLN 91 - HD3 PRO 412 far 9 93 10 - 4.2-17.7 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 6.5-9.7 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 6.6-13.9 HA PRO 112 - HD3 PRO 412 far 0 100 0 - 7.9-14.9 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 7.9-11.4 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 8.0-11.5 HB3 SER 111 - HD3 PRO 412 far 0 97 0 - 8.2-19.3 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 8.9-14.5 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 9.7-12.9 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 - 8.6-13.8 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 5.03 A increased from 4.47 A): 1 out of 3 assignments used, quality = 0.63: HB2 GLU 113 + HD2 PRO 112 OK 63 65 100 97 3.9-4.9 1268/549=84, 8.0=25, 8.6/3763=20, 8.6/3733=20...(9) HB2 GLU 113 - HD2 PRO 412 far 0 65 0 - 6.1-17.4 HG3 GLN 101 - HD2 PRO 412 far 0 98 0 - 8.4-19.9 Violated in 3 structures by 0.02 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 HG LEU 86 - HD2 PRO 412 far 0 81 0 - 5.0-18.8 HG3 PRO 112 - HD2 PRO 412 far 0 100 0 - 7.2-14.1 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 7.6-11.7 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 7.9-12.7 HG2 GLN 91 - HD2 PRO 412 far 0 97 0 - 8.2-17.4 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 8.5-12.1 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 8.8-12.3 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 9.2-15.3 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 1 out of 10 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 - HD2 PRO 112 far 4 85 5 - 4.1-6.1 HB3 GLU 113 - HD2 PRO 412 far 2 85 3 - 4.7-16.1 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.0-6.4 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 6.5-13.4 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 8.4-10.0 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 8.9-12.8 HG LEU 96 - HD2 PRO 412 far 0 71 0 - 9.1-16.7 HB3 PRO 109 - HD2 PRO 412 far 0 95 0 - 9.2-20.0 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 9.9-15.3 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 8 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 3.3-5.2 3.1/3775=77, ~3758=71, ~3776=63, 3754/1.8=61...(9) HB3 LEU 62 + HD2 PRO 112 OK 44 92 48 100 4.7-10.6 ~3747=56, ~8210=52, ~2266=52, ~3749=50...(20) HB3 LEU 89 - HD2 PRO 412 far 12 100 13 - 5.4-17.1 HB3 LEU 86 - HD2 PRO 412 far 5 98 5 - 3.7-19.1 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 6.4-10.2 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 8.0-12.0 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 8.0-10.4 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 9.7-16.0 Violated in 3 structures by 0.03 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 2.3-4.8 3753/1.8=82, ~3776=66, 3737/3732=66, ~3758=44...(13) QD1 LEU 89 - HD2 PRO 412 poor 17 68 25 - 3.3-15.9 QD2 LEU 93 - HD2 PRO 412 far 5 99 5 - 3.5-15.6 QD2 LEU 93 - HD2 PRO 112 far 2 99 3 - 5.2-9.6 Violated in 5 structures by 0.05 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.38: QD2 LEU 89 + HG3 PRO 112 OK 38 90 45 94 2.8-4.7 3744/3.8=40, ~3753=25, ~3775=24, 3793/2.3=23...(14) QD1 LEU 65 - HG3 PRO 112 far 3 100 3 - 3.9-6.6 QD2 LEU 89 - HG3 PRO 412 lone 0 90 33 1 2.4-12.6 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 4.4-10.5 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 5.0-9.4 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 5.0-10.7 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 7.4-10.2 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 8.8-12.4 Violated in 20 structures by 0.73 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 11 assignments used, quality = 0.65: QG1 VAL 88 + HG3 PRO 112 OK 65 100 65 100 1.5-4.4 3796/2.3=59, 3789/1.8=56, 2.1/3778=53, 3794/2.3=48...(15) QD1 LEU 93 - HG3 PRO 412 poor 15 60 25 - 2.8-15.1 QD2 LEU 86 - HG3 PRO 412 far 2 90 3 - 3.5-12.9 QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 4.4-8.6 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 5.1-9.6 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 5.8-8.6 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 7.2-9.6 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.0-10.2 QD1 LEU 118 - HG3 PRO 412 far 0 68 0 - 9.1-16.3 QD1 ILE 100 - HG3 PRO 412 far 0 68 0 - 9.3-14.5 HB3 LEU 96 - HG3 PRO 412 far 0 93 0 - 9.3-17.6 Violated in 16 structures by 0.71 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 2.9-5.3 3149/1.8=91, 2.1/3777=86, ~3789=51, ~3796=49...(12) QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 5.6-8.8 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 7.9-10.2 QG1 VAL 119 - HG3 PRO 412 far 0 68 0 - 9.2-13.3 Violated in 19 structures by 1.19 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 62 - HG3 PRO 112 poor 19 63 30 - 3.4-6.7 HB3 LEU 93 - HG3 PRO 412 poor 7 100 33 23 1.3-17.2 3787/1.8=16, ~3798=4, ~3794=3, 1270/5.0=2 HB3 LEU 65 - HG3 PRO 112 far 7 90 8 - 4.2-9.2 HB3 LEU 86 - HG3 PRO 412 far 2 65 3 - 4.0-17.2 HG LEU 62 - HG3 PRO 412 far 0 63 0 - 5.5-9.2 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 6.7-11.9 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 7.4-10.5 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 7.6-13.5 Violated in 18 structures by 1.26 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 + HG3 PRO 112 OK 35 96 38 97 4.0-5.8 2.9/3814=40, ~549=28, ~3812=27, 3801/2.3=23...(17) HA3 GLY 94 - HG3 PRO 412 far 2 78 3 - 3.8-19.3 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 4.8-12.9 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 4.8-7.7 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 5.0-9.6 HD3 PRO 112 - HG3 PRO 412 far 0 100 0 - 5.5-13.7 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 6.2-10.5 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 6.4-10.7 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 7.6-12.5 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.8-9.3 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 9.4-17.2 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 9.4-20.4 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 4.9-16.2 HD2 PRO 112 - HG3 PRO 412 far 0 100 0 - 7.2-14.1 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 8.5-14.2 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 13 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 + HG2 PRO 112 OK 43 96 45 99 4.2-5.9 2.9/3812=48, ~549=35, ~3814=33, ~3815=28...(16) HA LEU 62 - HG2 PRO 112 far 3 60 5 - 4.3-7.0 HA3 GLY 94 - HG2 PRO 412 far 2 78 3 - 4.5-20.1 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 5.7-8.3 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 5.8-12.6 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.9-13.6 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 6.9-10.6 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 6.9-10.3 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 7.2-12.2 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 8.8-14.1 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.9-9.3 HA LYS 80 - HG2 PRO 112 far 0 83 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 - 5.9-16.8 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 8.0-13.0 HD2 PRO 112 - HG2 PRO 412 far 0 100 0 - 8.6-13.8 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 1 out of 13 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 far 4 81 5 - 4.2-6.2 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.3-7.7 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 6.0-11.1 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 6.1-15.2 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.1-10.5 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 6.2-14.0 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 6.3-13.1 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 7.2-12.4 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 7.9-9.6 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 8.5-11.5 HB2 GLU 60 - HG2 PRO 412 far 0 73 0 - 8.9-15.6 HG2 PRO 109 - HG2 PRO 412 far 0 100 0 - 9.6-19.0 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 9 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 - 4.9-7.0 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 5.7-14.2 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 6.0-11.3 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 6.7-8.3 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.1-8.1 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 8.1-11.7 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 9.1-14.4 HG LEU 96 - HG2 PRO 412 far 0 71 0 - 9.1-16.0 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 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 5.0-18.4 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 5.7-16.1 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 6.3-10.5 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 6.4-11.2 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.9-11.6 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 7.0-14.4 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 7.3-11.0 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 5.24 A increased from 4.41 A): 2 out of 8 assignments used, quality = 0.81: HB3 LEU 89 + HG2 PRO 112 OK 71 71 100 100 3.2-5.4 ~3776=70, 3.9/3811=67, ~3758=64, ~3753=51...(12) HB3 LEU 93 + HG2 PRO 412 OK 35 97 38 97 2.9-18.3 3779/1.8=96, ~3798=5, ~3794=5, 1270/5.0=2 HB3 LEU 65 - HG2 PRO 112 far 7 98 8 - 4.2-8.0 HB3 LEU 86 - HG2 PRO 412 far 4 83 5 - 3.7-17.2 HB3 LEU 89 - HG2 PRO 412 lone 0 71 35 1 4.2-14.9 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 6.8-12.4 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.8-10.1 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 8.1-14.6 Violated in 1 structures by 0.01 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 3.5-5.0 3149=99, 3778/1.8=94, 2.1/3789=90, ~3777=76...(12) QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 5.7-9.7 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.0-10.4 Violated in 1 structures by 0.00 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.7-3.7 3777/1.8=90, 2.1/3149=88, 3796/2.3=77, 3794/2.3=64...(14) QD1 LEU 93 - HG2 PRO 412 far 9 60 15 - 4.0-15.6 QD2 LEU 86 - HG2 PRO 412 far 2 90 3 - 3.7-13.5 QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 5.1-9.0 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 5.3-9.8 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.6-8.8 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 7.9-9.9 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 1 out of 10 assignments used, quality = 0.34: QD1 LEU 65 + HG2 PRO 112 OK 34 92 45 83 4.3-6.5 1132/3811=45, 2261/3749=39, 3795/2.3=30, 3793/2.3=28 QD1 LEU 87 - HG2 PRO 112 far 3 60 5 - 3.7-9.3 QD1 LEU 65 - HG2 PRO 412 far 2 92 3 - 4.7-10.9 QD1 LEU 87 - HG2 PRO 412 far 2 60 3 - 4.0-10.4 QD2 LEU 93 - HG2 PRO 412 far 2 60 3 - 5.1-14.1 QD2 LEU 93 - HG2 PRO 112 far 2 60 3 - 5.1-9.4 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 7.1-9.8 QD1 LEU 84 - HG2 PRO 412 far 0 60 0 - 8.5-12.4 HG LEU 73 - HG2 PRO 412 far 0 76 0 - 9.6-17.5 HG LEU 73 - HG2 PRO 112 far 0 76 0 - 9.8-13.7 Violated in 19 structures by 0.60 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 = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 93 96 98 100 2.1-5.2 ~8210=72, ~2266=71, 3792/1.8=67, 2.1/3751=64...(29) QD1 LEU 62 + HB3 PRO 412 OK 37 96 40 98 2.6-7.4 ~8264=66, ~8268=58, 3792/1.8=24, 2.1/3751=19...(16) Violated in 0 structures by 0.00 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.88: QD1 LEU 62 + HB2 PRO 112 OK 83 85 98 100 1.7-4.1 2.1/2266=81, ~3747=41, 3791/1.8=40, ~3751=35...(30) QD1 LEU 62 + HB2 PRO 412 OK 29 85 38 93 3.2-6.5 ~8266=47, ~8268=43, 2269/2266=19, 3791/1.8=16...(16) Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.33 A increased from 4.08 A): 2 out of 11 assignments used, quality = 0.96: QD2 LEU 89 + HB2 PRO 112 OK 88 90 98 100 1.3-4.9 3744/2.3=89, 3776/2.3=89, 3795/1.8=42, ~3753=38...(16) QD1 LEU 65 + HB2 PRO 112 OK 68 100 75 90 3.3-5.2 3790/2.3=54, 2361/2266=44, 3795/1.8=36, 2361/8264=16...(9) QD1 LEU 65 - HB2 PRO 412 far 3 100 3 - 4.0-9.1 QD2 LEU 89 - HB2 PRO 412 lone 1 90 38 2 2.9-11.7 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 5.6-10.1 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 5.8-10.7 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 6.0-9.8 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 9.0-10.5 QD2 LEU 45 - HB3 PRO 338 far 0 57 0 - 9.4-27.5 QD1 LEU 87 - HB3 PRO 38 far 0 76 0 - 9.7-15.0 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 9.8-12.9 Violated in 1 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 4.21 A increased from 3.96 A): 1 out of 13 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 1.9-3.5 3796/1.8=83, 3777/2.3=81, 2262/2266=69, 3789/2.3=68...(20) QD1 LEU 93 - HB2 PRO 112 poor 12 60 20 - 3.3-8.5 QD1 LEU 93 - HB2 PRO 412 poor 11 60 38 48 2.2-14.0 ~3779=34, ~3787=9, 3.1/3798=5, 3845/5.2=5...(7) QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 4.8-7.7 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 5.4-13.1 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 6.9-8.9 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.0-9.5 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.2-9.4 HB3 LEU 96 - HB2 PRO 412 far 0 93 0 - 8.1-15.9 QD1 ILE 100 - HB2 PRO 412 far 0 68 0 - 8.3-12.8 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 9.0-12.3 QD1 LEU 118 - HB2 PRO 412 far 0 68 0 - 9.0-14.7 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 9.5-12.3 Violated in 4 structures by 0.02 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 7 assignments used, quality = 0.98: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 1.8-3.8 3744/2.3=89, 3776/2.3=88, 3793/1.8=43, ~3753=37...(16) QD1 LEU 65 + HB3 PRO 112 OK 79 100 90 88 3.2-5.1 3790/2.3=53, 3793/1.8=33, 2361/3751=26, 2395/144=16...(8) QD2 LEU 89 - HB3 PRO 412 far 14 90 15 - 4.4-12.6 QD1 LEU 87 - HB3 PRO 112 far 2 93 3 - 4.8-9.9 QD1 LEU 65 - HB3 PRO 412 far 0 100 0 - 5.0-8.9 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 5.6-11.0 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 8.4-10.4 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 2.0-3.3 3777/2.3=73, 3794/1.8=61, 3789/2.3=60, ~3149=45...(20) QD1 LEU 93 - HB3 PRO 112 poor 12 60 20 - 3.5-7.8 QD1 LEU 93 - HB3 PRO 412 far 8 60 13 - 3.8-14.7 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 5.6-13.7 QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 6.0-7.7 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.8-9.3 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 6.9-9.1 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.4-9.5 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 8.7-12.6 HB3 LEU 96 - HB3 PRO 412 far 0 93 0 - 8.9-15.3 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 9.3-12.2 QD1 ILE 100 - HB3 PRO 412 far 0 68 0 - 9.5-13.4 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 9.5-15.1 Violated in 1 structures by 0.01 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 10 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 4.9-14.1 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.4-10.6 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 5.8-9.2 HG LEU 86 - HB2 PRO 412 far 0 81 0 - 7.6-17.8 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 8.5-11.5 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 8.6-13.6 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.0-12.4 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 9.4-11.2 HB3 ARG 74 - HB3 PRO 38 far 0 46 0 - 9.8-14.5 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 poor 7 89 25 30 3.0-16.5 ~3779=23, ~3787=5, 3.1/3794=3, 1037/2.3=1 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 4.5-12.6 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 4.9-10.0 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 4.9-6.4 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 5.0-9.0 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.4-7.0 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 5.9-10.1 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 6.5-9.8 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 6.9-7.9 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.2-9.5 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 8.7-14.4 HB3 PRO 109 - HB2 PRO 412 far 0 65 0 - 9.0-16.1 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 - 6.5-13.4 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 7.8-15.2 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 8.8-12.3 HA PHE 50 - HB3 PRO 112 far 0 99 0 - 9.2-14.3 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 13 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 23 60 45 86 2.8-5.8 3.9/3751=38, 3.9/3791=32, 8202/3796=24, 2368/3795=12...(13) HA GLU 113 - HB3 PRO 112 far 12 96 13 - 3.9-5.6 HA GLU 113 - HB3 PRO 412 far 10 96 10 - 3.5-12.3 HA3 GLY 94 - HB3 PRO 412 far 8 78 10 - 2.9-17.2 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 6.4-9.0 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 6.4-10.4 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 7.7-13.5 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 8.3-13.1 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 8.4-12.6 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 8.7-12.8 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 9.1-11.7 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 3 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 83 96 88 99 3.8-4.4 4.9=52, ~3814=29, ~3812=29, ~549=27...(19) HA LEU 62 + HB2 PRO 112 OK 23 60 45 87 2.9-6.0 3.9/2266=52, 3.9/3792=34, 8202/3794=18, 3800/1.8=13...(12) HA3 GLY 94 - HB2 PRO 412 far 4 78 5 - 2.1-18.1 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 4.7-11.1 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 5.9-9.6 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 6.3-9.3 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.4-12.6 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 8.2-12.4 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 8.6-12.7 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 8.8-12.5 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.2-10.0 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 9.4-14.5 HA ARG 48 - HB2 PRO 112 far 0 73 0 - 9.7-12.5 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 6.7-15.2 HD2 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.4-12.8 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 8.4-12.7 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 6 assignments used, quality = 0.93: H GLU 114 + HA PRO 112 OK 93 96 98 100 3.5-4.3 535/3.5=85, 534/3804=76, 1279/3744=65, 572/4.8=49...(16) H GLU 114 - HA PRO 412 far 5 96 5 - 4.6-15.3 H LEU 118 - HA PRO 112 far 0 90 0 - 6.8-8.1 H ALA 61 - HA PRO 412 far 0 63 0 - 7.2-12.8 H LEU 118 - HA PRO 412 far 0 90 0 - 8.1-16.4 H ALA 61 - HA PRO 112 far 0 63 0 - 8.2-10.4 Violated in 2 structures by 0.04 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.97: H ALA 115 + HA PRO 112 OK 97 98 100 99 2.8-3.9 2.9/3742=60, 1287/3744=52, 543/3.5=50, 534/3803=44...(17) H ALA 115 - HA PRO 412 far 0 98 0 - 6.5-15.5 H VAL 104 - HA PRO 112 far 0 97 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.82: H ALA 116 + HA PRO 112 OK 77 81 98 98 3.3-4.2 3.6/3742=55, 565/3804=54, 979/3744=49, 544/3.5=41...(12) H LEU 89 + HA PRO 112 OK 21 85 25 97 4.2-6.0 4.7/3744=56, 1129/3.8=45, 3813/3.8=39, 3.9/3741=34...(10) H ALA 116 - HA PRO 412 far 0 81 0 - 5.8-13.0 H LEU 89 - HA PRO 412 far 0 85 0 - 6.1-14.3 Violated in 1 structures by 0.02 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 2 out of 5 assignments used, quality = 0.99: H GLU 114 + HB2 PRO 112 OK 97 99 98 100 4.5-5.5 535/3.7=92, 3803/2.3=60, 6.8=54, 3828/6.2=52...(12) H ALA 43 + HB3 PRO 38 OK 54 59 100 91 4.3-5.8 ~1517=59, ~1526=53, ~1528=39, 740/8.5=20 HE21 GLN 71 - HB3 PRO 38 far 2 48 5 - 5.8-12.2 H GLU 114 - HB2 PRO 412 far 0 99 0 - 7.2-13.7 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 2.7-4.3 3.7=100 H GLU 113 - HB3 PRO 412 far 2 93 3 - 4.8-12.9 H VAL 88 - HB3 PRO 412 far 2 89 3 - 4.8-12.6 H VAL 88 - HB3 PRO 112 far 2 89 3 - 4.9-7.2 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.0-8.8 Violated in 2 structures by 0.02 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.2-3.6 3.5=100 H GLU 113 - HA PRO 412 far 7 93 8 - 4.4-14.1 H GLY 110 - HA PRO 112 far 0 73 0 - 6.4-7.1 H VAL 88 - HA PRO 412 far 0 89 0 - 6.7-14.5 H VAL 88 - HA PRO 112 far 0 89 0 - 7.1-9.0 H GLY 110 - HA PRO 412 far 0 73 0 - 9.7-20.2 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 2.4-4.0 3.7=100 H VAL 88 - HB2 PRO 412 far 2 89 3 - 4.1-12.4 H VAL 88 - HB2 PRO 112 far 0 89 0 - 5.5-7.2 H GLU 113 - HB2 PRO 412 far 0 93 0 - 6.1-12.2 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.4-9.5 H GLY 110 - HB2 PRO 412 far 0 73 0 - 9.1-18.2 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 8 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 2.6-4.7 470/2.3=70, 4.1/3149=67, 1129=60, 4.1/3789=57...(11) H LEU 89 - HG2 PRO 412 far 5 100 5 - 4.6-12.7 H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.3-7.4 H LEU 68 - HG2 PRO 112 far 0 100 0 - 8.0-12.0 H GLN 59 - HG2 PRO 112 far 0 85 0 - 8.6-11.7 H LEU 68 - HG2 PRO 412 far 0 100 0 - 8.7-17.4 H ALA 116 - HG2 PRO 412 far 0 100 0 - 9.2-13.7 H GLN 59 - HG2 PRO 412 far 0 85 0 - 9.7-14.3 Violated in 1 structures by 0.00 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-4.1 549/2.3=84, 5.0=83, 3814/1.8=80, 3816/2.3=65...(19) H VAL 88 - HG2 PRO 112 far 4 89 5 - 4.1-7.4 H VAL 88 - HG2 PRO 412 far 2 89 3 - 3.8-13.7 H GLU 113 - HG2 PRO 412 far 0 93 0 - 7.4-13.6 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.4-9.3 H GLY 110 - HG2 PRO 412 far 0 73 0 - 9.7-19.8 Violated in 2 structures by 0.02 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 = 0.90: H LEU 89 + HG3 PRO 112 OK 90 97 93 100 2.3-5.3 1129/1.8=95, 4.1/3777=83, 4.7/3776=78, 4.1/3778=75...(11) H ALA 116 - HG3 PRO 112 far 12 96 13 - 5.8-7.3 H LEU 89 - HG3 PRO 412 lone 1 97 35 3 3.8-12.3 2305/3748=2 H LEU 68 - HG3 PRO 112 far 0 100 0 - 7.9-13.5 H ALA 116 - HG3 PRO 412 far 0 96 0 - 8.3-13.5 H LEU 68 - HG3 PRO 412 far 0 100 0 - 8.4-16.5 H GLN 59 - HG3 PRO 412 far 0 63 0 - 9.1-13.4 H GLN 59 - HG3 PRO 112 far 0 63 0 - 9.4-11.5 Violated in 11 structures by 0.23 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 1.8-3.7 549/2.3=84, 5.0=82, 3812/1.8=78, 3816/2.3=64...(19) H VAL 88 - HG3 PRO 112 far 16 89 18 - 4.3-7.9 H VAL 88 - HG3 PRO 412 far 2 89 3 - 4.1-12.3 H GLU 113 - HG3 PRO 412 far 0 93 0 - 5.9-13.8 H GLY 110 - HG3 PRO 412 far 0 73 0 - 8.0-19.6 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.7-3.0 549=92, 3814/2.3=79, 3812/2.3=78, 3816/1.8=76...(15) H VAL 88 - HD2 PRO 112 far 0 89 0 - 5.9-9.2 H VAL 88 - HD2 PRO 412 far 0 89 0 - 6.1-14.6 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.8-7.4 H GLU 113 - HD2 PRO 412 far 0 93 0 - 7.0-16.0 H GLY 110 - HD2 PRO 412 far 0 73 0 - 8.7-21.9 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 5 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...(16) H VAL 88 - HD3 PRO 112 far 4 89 5 - 5.0-7.9 H GLU 113 - HD3 PRO 412 far 2 93 3 - 5.2-15.5 H VAL 88 - HD3 PRO 412 far 0 89 0 - 6.1-14.3 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.89 A increased from 4.34 A): 1 out of 7 assignments used, quality = 0.92: H GLU 114 + HG2 GLU 113 OK 92 93 100 99 3.7-5.0 4.9=99 H GLU 114 - HG2 GLU 413 far 5 93 5 - 5.4-16.8 H GLU 85 - HG2 GLU 413 far 0 60 0 - 6.8-17.3 H LEU 118 - HG2 GLU 113 far 0 97 0 - 7.7-9.6 H GLU 85 - HG2 GLU 113 far 0 60 0 - 8.1-10.9 H LEU 118 - HG2 GLU 413 far 0 97 0 - 8.1-18.5 H GLN 82 - HG2 GLU 413 far 0 99 0 - 9.4-21.5 Violated in 3 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 1.6-3.1 1266=86, 1267/1.8=77, 1268/3.0=72, 2.9/1429=68...(21) H GLY 110 - HG2 GLU 413 far 2 73 3 - 4.1-20.9 H VAL 88 - HG2 GLU 413 far 0 89 0 - 5.0-15.1 H GLU 113 - HG2 GLU 413 far 0 93 0 - 5.6-15.6 H VAL 88 - HG2 GLU 113 far 0 89 0 - 7.5-9.9 H GLY 110 - HG2 GLU 113 far 0 73 0 - 8.5-10.9 Violated in 1 structures by 0.01 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.50 A increased from 4.40 A): 1 out of 7 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 3.5-5.3 4.9=100 H GLU 114 - HG3 GLU 413 poor 19 93 20 - 5.4-16.2 H GLU 85 - HG3 GLU 413 far 0 60 0 - 7.1-16.7 H LEU 118 - HG3 GLU 413 far 0 97 0 - 7.3-18.5 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.6-9.8 H GLU 85 - HG3 GLU 113 far 0 60 0 - 7.7-12.6 H GLN 82 - HG3 GLU 413 far 0 99 0 - 9.4-21.0 Violated in 1 structures by 0.00 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 1.7-4.0 1267=100, 1266/1.8=84, 1268/3.0=78, 2.9/1431=75...(20) H GLY 110 - HG3 GLU 413 far 14 92 15 - 4.0-20.0 H GLU 113 - HG3 GLU 413 far 0 100 0 - 5.0-15.0 H VAL 88 - HG3 GLU 413 far 0 68 0 - 5.9-16.1 H VAL 88 - HG3 GLU 113 far 0 68 0 - 7.8-11.6 H GLY 110 - HG3 GLU 113 far 0 92 0 - 7.9-11.7 Violated in 3 structures by 0.04 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 9 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.7-2.9 2.9=100 H VAL 88 - HA ARG 66 poor 19 46 43 - 3.3-6.0 H VAL 88 - HA ARG 366 far 0 46 0 - 4.4-11.3 H GLY 110 - HA GLU 413 far 0 73 0 - 5.5-19.1 H VAL 88 - HA GLU 413 far 0 89 0 - 6.3-16.0 H GLU 113 - HA GLU 413 far 0 93 0 - 6.4-14.4 H GLU 113 - HA ARG 66 far 0 49 0 - 7.3-12.1 H GLY 110 - HA GLU 113 far 0 73 0 - 8.5-10.1 H VAL 88 - HA GLU 113 far 0 89 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.4-3.5 3.6=100 H LEU 118 - HA GLU 113 far 0 100 0 - 6.4-7.1 H GLU 114 - HA GLU 413 far 0 99 0 - 6.7-15.3 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.2-8.7 H GLN 82 - HA ARG 66 far 0 49 0 - 7.6-13.0 H LEU 118 - HA GLU 413 far 0 100 0 - 8.2-16.4 H GLU 114 - HA ARG 66 far 0 56 0 - 10.0-14.3 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 = 0.70: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.3-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 31 34 93 98 3.3-5.2 316/8234=47, 91/8158=34, 311/2541=29, 2.2/103=25...(15) QE PHE 47 - HA ARG 366 poor 15 34 45 - 2.8-12.6 HZ2 TRP 72 - HA ARG 366 poor 10 28 38 - 3.4-16.3 HH2 TRP 72 - HA ARG 366 poor 10 57 45 40 2.3-15.0 3090/8226=16, 204/8226=8, 205/8273=6, 2437/2.5=5...(9) HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 5.6-10.1 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 6.1-8.0 H GLU 67 - HA ARG 366 far 0 56 0 - 7.6-11.0 H GLU 67 - HA GLU 113 far 0 99 0 - 7.8-15.1 H GLU 67 - HA GLU 413 far 0 99 0 - 9.0-16.1 QE PHE 47 - HA GLU 113 far 0 71 0 - 9.1-12.2 QE PHE 47 - HA GLU 413 far 0 71 0 - 9.1-16.4 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 = 0.86: H ALA 116 + HA GLU 113 OK 80 81 100 99 3.5-4.5 2.9/3842=72, 544/2.9=42, 533/575=38, 975=31...(16) H LEU 68 + HA ARG 66 OK 28 49 58 98 3.8-5.5 217/3.6=68, 959/8158=51, 973/5.3=31, 6.5=31...(11) H LEU 89 - HA GLU 413 far 4 85 5 - 4.2-15.0 H ALA 116 - HA GLU 413 far 4 81 5 - 4.8-12.5 H LEU 89 - HA ARG 66 far 3 43 8 - 4.5-7.5 H LEU 89 - HA GLU 113 far 0 85 0 - 6.8-8.8 H LEU 89 - HA ARG 366 far 0 43 0 - 6.9-11.8 H LEU 68 - HA ARG 366 far 0 49 0 - 9.2-13.4 H LEU 68 - HA GLU 113 far 0 93 0 - 9.7-16.3 Violated in 1 structures by 0.01 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.5-2.9 3.0=100 H ARG 66 - HA GLU 113 far 0 98 0 - 6.3-12.1 H ARG 66 - HA ARG 366 far 0 54 0 - 6.3-9.7 H GLU 81 - HA ARG 66 far 0 37 0 - 7.2-13.6 H ARG 66 - HA GLU 413 far 0 98 0 - 8.0-13.9 H GLU 81 - HA ARG 366 far 0 37 0 - 10.0-15.7 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 16 assignments used, quality = 0.87: H GLU 114 + HB3 GLU 113 OK 76 76 100 100 2.8-4.2 4.2=100 H GLN 82 + HB3 GLU 81 OK 47 47 100 100 2.9-4.1 4.6=78, 1058/2.9=66, 335/4.0=60, 2911/2.9=42...(12) H GLU 85 - HB3 GLU 81 far 2 33 8 - 4.0-7.0 H GLU 114 - HB3 GLU 413 far 2 76 3 - 4.8-17.0 H GLN 82 - HB2 ARG 74 far 0 75 0 - 5.2-11.2 H GLU 85 - HB2 ARG 74 far 0 56 0 - 5.6-11.9 HE21 GLN 71 - HB3 GLU 381 far 0 43 0 - 6.1-23.5 H LEU 118 - HB3 GLU 413 far 0 85 0 - 7.2-18.3 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.3-8.1 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 7.3-11.6 H GLN 82 - HB3 GLU 381 far 0 47 0 - 7.4-21.9 H GLU 85 - HB3 GLU 381 far 0 33 0 - 7.9-19.3 H ALA 43 - HB2 ARG 74 far 0 73 0 - 8.7-11.3 H GLU 85 - HB3 GLU 413 far 0 83 0 - 9.2-18.4 H GLU 114 - HB3 GLU 81 far 0 30 0 - 9.7-14.7 H ALA 42 - HB2 ARG 74 far 0 50 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.4-3.6 1268/1.8=88, 4.0=82, 1266/3.0=56, 1267/3.0=55...(22) H GLY 110 - HB3 GLU 413 far 14 92 15 - 3.3-20.4 H GLU 113 - HB3 GLU 413 far 0 100 0 - 5.2-15.8 H VAL 88 - HB3 GLU 413 far 0 68 0 - 7.7-17.9 H VAL 88 - HB2 ARG 74 far 0 44 0 - 8.1-13.2 H GLU 113 - HB3 GLU 81 far 0 46 0 - 8.3-13.0 H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.3-12.9 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 1 out of 13 assignments used, quality = 0.90: H GLU 114 + HB2 GLU 113 OK 90 93 100 97 1.5-3.3 4.2=65, 535/4.0=43, 3817/3.0=36, 1280/1.8=34...(13) H GLN 82 - HB2 GLU 81 poor 18 65 28 - 3.7-4.5 HE21 GLN 71 - HB2 GLU 381 far 0 49 0 - 4.5-23.4 H GLU 85 - HB2 GLU 81 far 0 33 0 - 4.6-7.6 H GLN 82 - HB2 GLU 381 far 0 65 0 - 5.8-21.1 H GLU 114 - HB2 GLU 413 far 0 93 0 - 6.2-18.2 H GLU 85 - HB2 GLU 381 far 0 33 0 - 7.0-18.4 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.0-8.5 H LEU 118 - HB2 GLU 413 far 0 97 0 - 7.7-19.2 H LEU 118 - QB GLU 399 far 0 54 0 - 8.0-17.2 H GLU 85 - HB2 GLU 413 far 0 60 0 - 8.8-19.5 H GLU 85 - HB2 GLU 113 far 0 60 0 - 9.0-12.0 H GLU 114 - HB2 GLU 81 far 0 57 0 - 9.7-15.3 Violated in 1 structures by 0.01 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 2.1-2.8 4.0=83, 3827/1.8=71, 1266/3.0=53, 1267/3.0=52...(22) H GLY 110 - HB2 GLU 413 far 0 73 0 - 4.5-21.7 H GLU 113 - HB2 GLU 413 far 0 93 0 - 6.8-17.1 H VAL 88 - HB2 GLU 413 far 0 89 0 - 7.5-17.0 H GLU 113 - HB2 GLU 81 far 0 57 0 - 8.1-13.5 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.1-9.3 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.9-13.6 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.6-11.2 H VAL 88 - HB2 GLU 381 far 0 53 0 - 9.7-16.4 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 7 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.3-3.6 4.0=96, 1050/1.8=86, 1051/2.9=59, 1052/2.9=46...(12) H GLU 81 - HB2 ARG 74 far 0 64 0 - 4.7-11.9 H ARG 66 - HB3 GLU 113 far 0 89 0 - 6.4-13.6 H ARG 66 - HB3 GLU 81 far 0 37 0 - 6.5-17.4 H ARG 66 - HB2 ARG 74 far 0 61 0 - 7.7-14.6 H ARG 66 - HB3 GLU 413 far 0 89 0 - 8.1-16.0 H GLU 81 - HB3 GLU 381 far 0 39 0 - 9.1-21.9 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 5 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.2-3.1 4.0=95, 3830/1.8=72, 1051/2.9=49, 1052/2.9=38...(11) H ARG 66 - HB2 GLU 113 far 0 98 0 - 6.5-13.9 H ARG 66 - HB2 GLU 81 far 0 63 0 - 7.6-17.8 H GLU 81 - HB2 GLU 381 far 0 43 0 - 8.1-21.3 H ARG 66 - HB2 GLU 413 far 0 98 0 - 9.0-15.7 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 5.50 A increased from 4.95 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 62 + HG2 GLU 113 OK 96 99 98 100 3.4-5.5 3835/1.8=93, 2.1/3840=73, 3837/1429=67, 2.1/3833=66...(20) QD1 LEU 62 + HG2 GLU 413 OK 26 99 35 76 4.2-8.4 2.1/3833=19, 3837/3.7=14, 1274/1266=14, ~3834=13...(13) Violated in 2 structures by 0.02 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.94: QD2 LEU 62 + HG2 GLU 113 OK 92 100 93 100 4.0-6.6 ~3835=68, 2.1/3840=67, 2.1/3832=56, 3834/1.8=56...(19) QD2 LEU 62 + HG2 GLU 413 OK 27 100 40 68 3.8-8.0 8156/3.7=16, 2.1/3832=15, 3834/1.8=15, 8211=15...(11) QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 9.9-14.8 Violated in 5 structures by 0.14 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 = 0.87: QD2 LEU 62 + HG3 GLU 113 OK 83 95 88 100 4.2-6.9 2.1/3835=94, 1275/1267=66, 3833/1.8=65, ~3840=57...(14) QD2 LEU 62 + HG3 GLU 413 OK 22 95 40 59 3.8-8.5 3833/1.8=19, 8156/491=19, ~3832=13, 3751/7.1=7...(8) Violated in 11 structures by 0.26 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.64: QD1 LEU 62 + HG3 GLU 113 OK 64 89 73 99 3.8-5.7 3837/1431=51, 2.1/3834=42, 3832/1.8=41, ~3840=40...(15) QD1 LEU 62 - HG3 GLU 413 far 16 89 18 - 3.7-8.6 Violated in 20 structures by 0.84 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 = 0.96: QD2 LEU 62 + HA GLU 113 OK 95 100 95 100 3.9-5.9 2.1/3837=76, 1275/2.9=66, 2266/4.9=62, 1618/3842=47...(23) QD2 LEU 62 + HA GLU 413 OK 31 100 40 79 3.1-7.9 2.1/3837=16, 3833/1429=13, 3751/5.2=12, 3834/1431=11...(17) QD1 LEU 73 - HA ARG 66 poor 14 54 25 - 4.8-7.7 QD1 LEU 73 - HA ARG 366 poor 14 54 25 - 4.9-10.0 QD2 LEU 62 - HA ARG 66 far 4 57 8 - 4.5-6.9 HB3 ARG 44 - HA ARG 366 far 0 57 0 - 5.9-17.6 QD2 LEU 62 - HA ARG 366 far 0 57 0 - 6.0-9.6 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 7.8-11.5 Violated in 3 structures by 0.04 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 4.20 A increased from 3.95 A): 1 out of 6 assignments used, quality = 0.91: QD1 LEU 62 + HA GLU 113 OK 91 99 93 100 2.1-4.8 1619/3842=51, 3835/1431=49, 2.1/3836=40, 8304=37...(25) QD1 LEU 62 - HA GLU 413 poor 20 99 30 66 2.8-7.3 2.1/3836=13, 2307/3.0=11, 3791/5.2=9, 3792/5.2=9...(15) QD1 LEU 62 - HA ARG 366 far 0 55 0 - 6.7-10.2 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.8-8.5 Violated in 4 structures by 0.13 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 = 0.88: QB ALA 116 + HG2 GLU 113 OK 88 93 95 99 4.6-6.2 3842/1429=86, 1271/1266=59, 1619/3832=42, 1285/7.7=32...(9) QB ALA 116 - HG2 GLU 413 far 7 93 8 - 5.6-10.7 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 6.8-15.0 HG3 GLN 91 - HG2 GLU 413 far 0 87 0 - 7.4-17.1 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 8.3-14.3 HG3 GLN 91 - HG2 GLU 113 far 0 87 0 - 9.2-13.0 Violated in 7 structures by 0.12 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 116 + HG3 GLU 113 far 12 100 13 - 4.2-5.8 QB ALA 116 + HG3 GLU 413 far 0 100 0 - 5.2-10.4 HG3 GLN 91 + HG3 GLU 413 far 0 65 0 - 8.6-17.6 HG3 GLN 91 + HG3 GLU 113 far 0 65 0 - 9.4-14.1 Violated in 19 structures by 1.07 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.42: HG LEU 62 + HG2 GLU 113 OK 42 99 43 99 4.2-7.3 ~3835=65, 2.1/3833=57, 2.1/3832=53, ~3834=41...(13) QB ALA 115 - HG2 GLU 413 lone 8 99 40 19 2.0-13.2 1678/3833=8, 1678/8211=3, 1270/1266=3, 2272/3832=2...(6) HG LEU 62 - HG2 GLU 413 far 7 99 8 - 5.1-9.9 QB ALA 115 - HG2 GLU 113 far 0 99 0 - 5.9-7.4 Violated in 19 structures by 1.84 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 3.2-11.7 2.9/896=36, 5.9/3833=27, 1696/3.9=26, 5.9/3832=26...(6) QB ALA 63 - HG2 GLU 413 far 5 100 5 - 1.3-11.3 QB ALA 117 - HG2 GLU 113 far 2 71 3 - 5.4-7.0 HB2 LEU 96 - HG2 GLU 413 far 0 100 0 - 6.5-19.4 QB ALA 117 - HG2 GLU 413 far 0 71 0 - 7.5-15.2 QG ARG 108 - HG2 GLU 413 far 0 85 0 - 9.2-23.5 Violated in 19 structures by 5.86 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.85 A increased from 3.42 A): 1 out of 14 assignments used, quality = 0.92: QB ALA 116 + HA GLU 113 OK 92 93 100 98 2.3-3.9 1623=61, 2.9/3824=37, 1271/2.9=35, 1294/575=34...(14) HG3 GLN 91 - HA ARG 366 poor 11 44 25 - 3.1-14.5 QB ALA 116 - HA GLU 413 far 5 93 5 - 4.4-8.9 QG2 THR 56 - HA GLU 413 far 2 78 3 - 4.4-13.7 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 5.5-10.0 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 6.1-9.9 HB2 LEU 73 - HA ARG 366 far 0 57 0 - 6.7-14.5 HG3 GLN 91 - HA GLU 413 far 0 87 0 - 7.1-16.9 QG2 THR 56 - HA GLU 113 far 0 78 0 - 7.4-13.0 QB ALA 116 - HA ARG 66 far 0 49 0 - 9.0-11.4 QB ALA 116 - HA ARG 366 far 0 49 0 - 9.4-12.4 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 9.5-13.4 Violated in 2 structures by 0.02 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 1.6-2.9 8234=97, 3145/2.5=62, 944/3.0=44, 3144/3.4=44...(21) QG2 VAL 88 - HA ARG 366 far 3 53 5 - 3.2-7.9 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 5.8-8.1 QG1 VAL 119 - HA GLU 413 far 0 63 0 - 6.1-13.2 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.4-7.9 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 6.8-11.6 Violated in 2 structures by 0.02 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.33 A increased from 4.08 A): 1 out of 26 assignments used, quality = 0.56: QG1 VAL 88 + HA ARG 66 OK 56 58 98 100 2.6-4.9 2.1/8234=96, 3147/2.5=81, 945/3.0=69, ~3145=55...(25) QG1 VAL 88 - HA GLU 113 far 15 100 15 - 4.5-6.8 QD1 LEU 93 - HA GLU 413 poor 9 63 40 37 1.4-16.5 3287/5.4=24, 3299/567=8, 3794/5.2=4, ~1270=2...(7) QD2 LEU 86 - HA ARG 366 far 3 46 8 - 4.2-11.7 QG1 VAL 88 - HA GLU 413 far 3 100 3 - 4.4-10.8 QG1 VAL 88 - HA ARG 366 far 0 58 0 - 5.0-8.8 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 5.1-7.8 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 5.1-10.3 HB3 LEU 96 - HA GLU 413 far 0 95 0 - 5.5-17.4 QD1 LEU 118 - HA GLU 413 far 0 71 0 - 5.8-15.3 QD1 ILE 100 - HA GLU 413 far 0 65 0 - 6.0-13.4 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.1-6.8 QD2 LEU 86 - HA GLU 413 far 0 89 0 - 6.3-16.3 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 6.4-8.5 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 7.0-15.3 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 7.8-11.5 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.6-11.4 QG2 VAL 77 - HA ARG 366 far 0 40 0 - 8.8-14.7 QG1 VAL 77 - HA ARG 366 far 0 57 0 - 9.1-14.4 QG2 ILE 100 - HA GLU 413 far 0 99 0 - 9.1-14.6 QD1 LEU 93 - HA ARG 366 far 0 29 0 - 9.3-16.2 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 9.3-11.9 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 9.4-13.3 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 9.5-13.5 Violated in 6 structures by 0.09 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 - 2.7-17.7 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 3.9-9.7 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 4.9-11.0 QB GLU 90 - HG3 GLU 413 far 0 100 0 - 5.2-18.8 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 5.7-16.9 HG2 GLU 113 - HG3 GLU 413 far 0 98 0 - 6.9-15.1 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 7.5-12.1 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 8.1-12.8 QG GLN 82 - HG3 GLU 413 far 0 60 0 - 8.8-20.6 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 6 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 3.8-19.1 HG3 GLU 113 - HG2 GLU 413 far 0 99 0 - 6.9-15.1 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 8.5-20.3 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 8.6-12.1 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 20 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.4-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 far 3 22 13 - 3.3-6.5 HG3 GLN 64 - HB3 GLU 413 far 2 99 3 - 2.6-17.7 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 3.9-10.5 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 4.2-11.9 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 5.2-20.2 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 5.5-9.1 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 6.9-20.1 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 6.9-16.1 QB GLU 90 - HB3 GLU 381 far 0 47 0 - 7.0-18.8 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 7.1-11.5 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 7.3-12.8 HG3 GLN 64 - HB3 GLU 113 far 0 99 0 - 7.5-18.2 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 8.5-14.0 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 8.6-21.8 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 8.8-13.6 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 8.9-13.9 HG3 GLN 71 - HB3 GLU 381 far 0 27 0 - 9.2-22.3 HG3 GLN 64 - HB3 GLU 381 far 0 45 0 - 10.0-23.4 QG GLN 82 - HB3 GLU 413 far 0 60 0 - 10.0-21.7 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 19 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.5-3.0 2.9=100 HG3 GLU 67 - HB3 GLU 381 far 0 30 0 - 4.4-22.6 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 5.0-7.1 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 5.2-6.7 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 5.3-21.2 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 6.1-19.7 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 6.4-13.5 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.3-9.1 HB2 MET 83 - HB3 GLU 381 far 0 43 0 - 7.6-17.4 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 7.7-14.4 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 7.8-14.1 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 7.8-21.3 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 8.0-15.9 HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 8.6-13.0 HG3 GLU 85 - HB2 ARG 74 far 0 40 0 - 8.9-14.4 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 8.9-23.7 HG3 GLU 67 - HB3 GLU 81 far 0 30 0 - 9.3-21.6 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 9.8-21.7 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 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 10 97 10 - 2.7-13.2 HB2 LEU 93 - HG3 GLU 413 far 5 97 5 - 2.2-20.7 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 4.4-7.1 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 4.5-14.5 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 5.9-11.0 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 6.2-12.1 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 6.2-18.5 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 7.2-16.7 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 7.8-14.1 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 7.8-21.3 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 8.0-15.9 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 8.6-10.3 Violated in 2 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 2.4-3.0 3.0=100 HG LEU 93 - HG3 GLU 413 far 3 65 5 - 2.3-18.9 HG3 GLN 101 - HG3 GLU 413 far 0 60 0 - 4.3-21.1 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 5.3-15.3 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 6.2-16.5 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 7.3-16.9 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 7.5-14.1 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 7.6-21.5 HG LEU 68 - HG3 GLU 113 far 0 90 0 - 8.1-19.8 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 8.1-13.7 QB GLN 82 - HG3 GLU 413 far 0 71 0 - 8.7-20.2 HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 8.8-21.0 HB2 ARG 103 - HG3 GLU 413 far 0 63 0 - 9.0-23.5 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 2.4-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 413 far 7 97 8 - 3.4-12.7 HB2 LEU 93 - HG2 GLU 413 far 5 97 5 - 1.7-20.1 HB3 PRO 112 - HG2 GLU 113 far 5 97 5 - 3.4-5.6 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 5.1-13.1 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 6.6-10.2 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 6.9-16.1 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 7.1-18.7 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 7.2-12.1 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 7.3-12.8 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 8.0-16.1 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 8.6-21.8 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 8.7-10.2 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 9.7-13.9 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 12 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HG LEU 93 - HG2 GLU 413 far 3 65 5 - 2.8-18.1 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 5.5-15.8 HG3 GLN 101 - HG2 GLU 413 far 0 60 0 - 5.8-20.8 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 7.0-13.4 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 7.7-17.3 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 7.9-12.9 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 7.9-16.1 QB GLN 82 - HG2 GLU 413 far 0 71 0 - 8.4-20.9 HG LEU 68 - HG2 GLU 413 far 0 90 0 - 8.6-21.3 HG LEU 68 - HG2 GLU 113 far 0 90 0 - 9.2-18.3 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 9.6-21.4 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 22 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 PRO 112 - HA GLU 413 far 5 97 5 - 3.5-12.3 HB2 LEU 93 - HA GLU 413 lone 1 97 25 6 1.5-19.4 3.1/3845=4 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 3.9-5.6 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.9-5.5 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 5.2-12.3 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 5.3-15.3 QB ALA 61 - HA GLU 413 far 0 68 0 - 5.3-11.3 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 5.7-12.9 HB3 GLU 113 - HA GLU 413 far 0 100 0 - 5.8-15.0 QB ALA 61 - HA GLU 113 far 0 68 0 - 5.9-9.3 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 6.4-9.0 HG LEU 118 - HA GLU 113 far 0 92 0 - 6.9-7.8 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.0-9.4 HG LEU 118 - HA GLU 413 far 0 92 0 - 7.0-16.7 HB2 LEU 65 - HA ARG 366 far 0 31 0 - 7.3-12.8 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 7.6-16.5 QB ALA 61 - HA ARG 366 far 0 32 0 - 7.7-11.8 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 8.4-12.9 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 8.7-12.8 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 8.8-13.9 QB ARG 46 - HA ARG 66 far 0 57 0 - 8.8-11.7 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 30 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 GLU 413 far 2 97 3 - 1.7-21.2 HG LEU 122 - QB GLU 399 far 1 49 3 - 2.4-15.3 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 3.4-10.7 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 4.7-7.0 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 4.8-7.7 HB3 ARG 103 - QB GLU 399 far 0 58 0 - 5.2-18.0 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 5.3-13.9 HG LEU 122 - QB GLU 99 far 0 49 0 - 5.5-9.3 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 5.6-11.4 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 6.2-20.6 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 6.3-19.5 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 6.5-16.3 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 7.2-13.4 HB3 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.2-17.8 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.2-9.0 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 7.3-14.4 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 7.3-14.4 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 7.5-23.1 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 8.1-11.3 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 8.2-13.5 HG LEU 118 - QB GLU 399 far 0 49 0 - 8.4-16.4 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 9.1-14.8 QB ARG 46 - HB2 GLU 381 far 0 66 0 - 9.2-24.0 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 9.4-14.4 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.5-12.3 HB3 GLU 81 - HB2 GLU 413 far 0 83 0 - 9.7-24.1 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 9.8-18.0 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + QB GLU 114 OK 99 100 100 99 1.8-3.8 3867/2.5=59, 553/3857=56, 473=49, 3862/2.5=43...(11) HA PRO 109 - QB GLU 414 far 0 100 0 - 6.6-21.8 Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.96: H SER 111 + QB GLU 114 OK 96 100 98 99 2.1-3.5 1259/2.5=49, 1260=47, 3863/2.5=38, 566/1282=38...(15) H GLN 107 - QB GLU 414 far 0 98 0 - 5.0-23.2 H GLN 107 - QB GLU 114 far 0 98 0 - 6.7-8.6 H SER 111 - QB GLU 414 far 0 100 0 - 7.1-20.3 Violated in 11 structures by 0.14 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.8 3.4=100 H LEU 118 - QB GLU 114 far 10 100 10 - 3.7-5.5 H LEU 118 - QB GLU 414 far 0 100 0 - 6.0-18.0 H GLU 114 - QB GLU 414 far 0 100 0 - 6.2-18.0 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 2.2-2.9 1282=98, 534/1277=62, 1281/2.5=47, 3865/2.5=43...(20) H VAL 104 - QB GLU 414 far 0 83 0 - 4.8-19.8 H ALA 115 - QB GLU 414 far 0 100 0 - 5.8-17.8 H GLY 121 - QB GLU 114 far 0 83 0 - 7.3-9.1 H VAL 104 - QB GLU 114 far 0 83 0 - 8.2-11.1 H GLY 121 - QB GLU 414 far 0 83 0 - 8.8-17.2 H GLN 91 - QB GLU 414 far 0 63 0 - 8.8-18.5 H GLN 91 - QB GLU 114 far 0 63 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 7 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.4-5.0 565/1282=92, 982/5.0=66, 6.7=44, 544/6.3=36...(13) H ALA 116 - QB GLU 414 far 0 100 0 - 6.0-15.3 H GLN 101 - QB GLU 414 far 0 99 0 - 6.8-18.6 H GLN 59 - QB GLU 114 far 0 92 0 - 7.9-11.6 H LEU 89 - QB GLU 114 far 0 100 0 - 8.5-9.7 H LEU 89 - QB GLU 414 far 0 100 0 - 8.9-17.2 H GLN 59 - QB GLU 414 far 0 92 0 - 9.4-13.7 Violated in 3 structures by 0.04 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 5.11 A increased from 4.09 A): 2 out of 4 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 100 100 100 100 4.3-5.3 536/3.4=88, 3866/2.5=80, 543/1282=75, 3875/2.5=62...(17) H GLY 110 + QB GLU 114 OK 92 95 98 100 3.4-4.9 537/3857=86, 3.6/3856=75, 1252/2.5=62, 540/1282=53...(11) H GLY 110 - QB GLU 414 far 0 95 0 - 6.2-21.9 H GLU 113 - QB GLU 414 far 0 100 0 - 8.1-17.3 Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 5.50 A increased from 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 2.3-5.6 3867/1.8=96, 3856/2.5=94, 553/3863=67, 573/3865=57 HA PRO 109 - HG3 GLU 414 far 0 100 0 - 6.6-24.3 HA PRO 126 - QG GLU 54 far 0 64 0 - 6.6-17.4 Violated in 2 structures by 0.01 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.77 A increased from 4.49 A): 1 out of 4 assignments used, quality = 0.97: H SER 111 + HG3 GLU 114 OK 97 100 98 100 3.8-4.8 3857/2.5=92, 1259/1.8=91, 563/3864=61, 566/3865=51...(10) H SER 111 - HG3 GLU 414 far 0 100 0 - 5.8-22.1 H GLN 107 - HG3 GLU 414 far 0 98 0 - 6.3-25.8 H GLN 107 - HG3 GLU 114 far 0 98 0 - 7.0-11.9 Violated in 6 structures by 0.06 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.4-3.9 1276/1.8=84, 1277/2.5=82, 3.0/502=68, 4.9=46...(14) H LEU 118 - HG3 GLU 114 far 2 99 3 - 3.7-7.2 H ARG 123 - QG GLU 54 far 0 60 0 - 6.1-10.3 H ARG 123 - QG GLU 354 far 0 60 0 - 6.3-15.4 H LEU 118 - HG3 GLU 414 far 0 99 0 - 7.2-20.6 H GLU 114 - HG3 GLU 414 far 0 99 0 - 7.4-20.1 H LEU 118 - QG GLU 354 far 0 100 0 - 8.8-16.5 Violated in 1 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.56 A increased from 4.29 A): 1 out of 10 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 3.0-4.4 1282/2.5=94, 1281/1.8=83, 4.9=79, 534/3864=78...(19) H ALA 115 - HG3 GLU 414 far 2 99 3 - 5.0-19.6 H GLY 121 - QG GLU 354 far 0 83 0 - 6.0-16.3 H GLY 121 - HG3 GLU 114 far 0 81 0 - 7.6-11.3 H VAL 104 - HG3 GLU 414 far 0 81 0 - 8.0-22.0 H GLY 121 - QG GLU 54 far 0 83 0 - 8.0-11.7 H GLY 128 - QG GLU 54 far 0 99 0 - 8.5-17.4 H GLN 91 - HG3 GLU 414 far 0 61 0 - 8.8-21.4 H VAL 104 - HG3 GLU 114 far 0 81 0 - 9.0-14.1 H VAL 104 - QG GLU 54 far 0 83 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.94: H GLU 113 + HG3 GLU 114 OK 94 99 95 100 3.5-6.3 535/3864=73, 543/3865=51, 3875/502=47, 3871/1.8=35...(15) H GLY 110 - HG3 GLU 414 far 5 93 5 - 4.6-23.9 H GLY 110 - HG3 GLU 114 far 2 93 3 - 4.3-7.0 H GLU 113 - HG3 GLU 414 far 0 99 0 - 8.5-19.0 H VAL 88 - HG3 GLU 414 far 0 61 0 - 9.8-19.4 Violated in 2 structures by 0.11 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 2.2-4.6 3856/2.5=78, 3862/1.8=58, 553/1259=57, 3.6/1252=44...(6) HA PRO 109 - HG2 GLU 414 far 0 100 0 - 7.7-25.4 Violated in 0 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.0-3.5 1259=100, 3857/2.5=89, 3863/1.8=74, 563/3869=58...(10) H GLN 107 - HG2 GLU 414 far 0 98 0 - 6.5-27.2 H SER 111 - HG2 GLU 414 far 0 100 0 - 7.0-23.4 H GLN 107 - HG2 GLU 114 far 0 98 0 - 7.7-11.3 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 = 0.92: H GLU 114 + HG2 GLU 114 OK 92 95 98 100 1.9-3.6 1276=74, 1277/2.5=69, 3864/1.8=61, 3.0/504=47...(14) H LEU 118 - HG2 GLU 114 far 0 98 0 - 5.2-8.0 H GLU 114 - HG2 GLU 414 far 0 95 0 - 8.5-21.1 H LEU 118 - HG2 GLU 414 far 0 98 0 - 8.6-21.6 Violated in 1 structures by 0.04 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.50 A increased from 4.23 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.5-4.5 1282/2.5=93, 1281=92, 534/3869=79, 3865/1.8=77...(18) H ALA 115 - HG2 GLU 414 far 0 100 0 - 6.8-20.9 H VAL 104 - HG2 GLU 414 far 0 83 0 - 7.6-23.5 H GLY 121 - HG2 GLU 114 far 0 83 0 - 8.8-12.1 H GLN 91 - HG2 GLU 414 far 0 63 0 - 9.4-20.4 Violated in 0 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 5.21 A increased from 4.63 A): 2 out of 5 assignments used, quality = 0.97: H GLU 113 + HG2 GLU 114 OK 90 95 95 100 3.2-6.1 3866/1.8=86, 536/3869=80, 543/3870=59, 3875/504=55...(14) H GLY 110 + HG2 GLU 114 OK 73 76 98 99 3.1-5.6 3.6/3867=71, 537/1259=67, 1252=61, 540/3870=36...(8) H GLY 110 - HG2 GLU 414 far 2 76 3 - 5.3-25.2 H GLU 113 - HG2 GLU 414 far 0 95 0 - 8.8-20.0 H VAL 88 - HG2 GLU 414 far 0 87 0 - 9.8-19.3 Violated in 1 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 2 out of 7 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 118 + HA GLU 114 OK 36 100 53 69 3.1-4.6 574/577=34, 4.8/3882=29, 586/5.4=15, 1694/2062=8...(7) H LEU 118 - HA GLU 414 far 0 100 0 - 5.3-18.8 H GLU 114 - HA GLU 414 far 0 100 0 - 7.4-19.0 H LEU 118 - HA TYR 352 far 0 69 0 - 8.8-18.6 H GLU 114 - HA TYR 352 far 0 68 0 - 9.5-19.7 H ARG 123 - HA TYR 352 far 0 34 0 - 9.7-19.7 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 8 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.4-3.6 3.6=100 H ALA 115 - HA GLU 414 far 0 97 0 - 5.1-18.4 H VAL 104 - HA GLU 414 far 0 60 0 - 6.1-20.1 H GLY 121 - HA GLU 114 far 0 60 0 - 7.5-8.7 H GLY 121 - HA GLU 414 far 0 60 0 - 8.5-17.8 H GLY 121 - HA TYR 352 far 0 34 0 - 9.3-18.8 H GLN 91 - HA GLU 414 far 0 85 0 - 9.5-21.1 H VAL 104 - HA GLU 114 far 0 60 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 0 out of 11 assignments used, quality = 0.00: H ALA 116 + HA GLU 114 far 12 100 13 - 3.6-5.1 H GLN 59 + HA TYR 352 far 6 58 10 - 2.8-14.5 H ALA 116 + HA GLU 414 far 0 100 0 - 4.6-15.6 H GLN 59 + HA TYR 52 far 0 58 0 - 5.7-8.7 H GLN 101 + HA GLU 414 far 0 99 0 - 6.7-21.1 H GLN 59 + HA GLU 114 far 0 92 0 - 6.9-11.6 H GLN 59 + HA GLU 414 far 0 92 0 - 8.1-13.3 H LEU 89 + HA GLU 414 far 0 100 0 - 8.6-18.1 H GLN 101 + HA TYR 52 far 0 65 0 - 8.7-10.8 H ALA 116 + HA TYR 352 far 0 69 0 - 8.7-16.5 H ALA 116 + HA TYR 52 far 0 69 0 - 9.4-13.9 Violated in 17 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 4.8-5.4 536/3.0=92, 543/3.6=75, 3866/502=74, 6.3=65...(15) H GLY 110 - HA GLU 114 far 2 76 3 - 6.0-8.0 H GLY 110 - HA GLU 414 far 2 76 3 - 6.1-22.8 H GLU 113 - HA GLU 414 far 0 95 0 - 8.7-18.2 H GLU 113 - HA TYR 352 far 0 60 0 - 9.4-19.3 Violated in 2 structures by 0.03 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 1 out of 24 assignments used, quality = 0.28: QD2 LEU 118 + HG3 GLU 114 OK 28 98 30 95 1.7-5.6 3879/1.8=67, 3932/2.5=32, 3882/502=32, 3917/3865=28...(9) QD1 LEU 93 - HG3 GLU 414 far 9 60 15 - 1.8-18.4 QD1 ILE 100 - QG GLU 54 far 7 66 10 - 3.7-5.8 QD1 LEU 118 - HG3 GLU 114 far 3 68 5 - 3.7-7.4 QD1 LEU 118 - HG3 GLU 414 far 3 68 5 - 3.7-19.0 QG2 ILE 100 - QG GLU 54 lone 1 98 25 5 3.2-5.7 1614/3380=5 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 5.6-7.8 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 5.9-19.1 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.0-10.7 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 6.1-10.2 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 6.9-18.1 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 7.0-13.8 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 7.2-9.4 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 7.9-13.9 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 7.9-10.2 HB3 LEU 96 - HG3 GLU 414 far 0 93 0 - 8.3-20.2 QD1 ILE 100 - HG3 GLU 414 far 0 68 0 - 8.6-15.5 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 8.9-13.5 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 9.3-15.1 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.3-12.6 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 9.5-16.6 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 9.7-13.9 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 9.7-14.0 QG2 ILE 100 - HG3 GLU 414 far 0 99 0 - 9.8-16.6 Violated in 19 structures by 0.78 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 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 3.5-20.2 QG GLN 105 - HG3 GLU 414 far 0 99 0 - 3.7-22.4 HG2 GLN 101 - HG3 GLU 414 far 0 83 0 - 5.9-22.6 HG2 GLU 60 - HG3 GLU 414 far 0 96 0 - 6.1-20.5 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 6.4-16.6 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 6.6-10.7 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 7.3-10.1 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 7.5-9.2 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 7.9-12.8 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 7.9-13.3 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 8.5-12.3 HG2 GLU 114 - HG3 GLU 414 far 0 100 0 - 8.6-23.3 HB2 PRO 98 - HG3 GLU 414 far 0 100 0 - 8.8-28.2 HB2 PRO 58 - HG3 GLU 414 far 0 100 0 - 9.1-15.3 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 9.1-11.1 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 9.4-17.7 HG2 GLU 85 - HG3 GLU 414 far 0 100 0 - 9.6-23.9 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 4.7-8.5 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 6.0-21.0 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 6.4-9.4 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 6.8-23.9 HG3 GLU 85 - HG2 GLU 414 far 0 96 0 - 8.2-24.6 HG3 GLU 114 - HG2 GLU 414 far 0 100 0 - 8.6-23.3 HB VAL 119 - HG2 GLU 414 far 0 100 0 - 9.2-18.6 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 9.3-13.5 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 9.4-13.6 HG2 PRO 58 - HG2 GLU 114 far 0 97 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 1 out of 12 assignments used, quality = 0.38: QD2 LEU 118 + HG2 GLU 114 OK 38 98 40 97 2.6-5.4 3876/1.8=77, 3932/2.5=35, 3917/3870=33, 1278/3869=31...(10) QD1 LEU 93 - HG2 GLU 414 far 3 60 5 - 1.8-19.6 QD1 LEU 118 - HG2 GLU 114 far 2 68 3 - 4.4-7.2 QD1 LEU 118 - HG2 GLU 414 far 0 68 0 - 4.6-20.0 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 5.5-10.1 QD2 LEU 86 - HG2 GLU 414 far 0 90 0 - 6.7-18.7 QD2 LEU 118 - HG2 GLU 414 far 0 98 0 - 7.0-19.9 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 7.2-8.9 HB3 LEU 96 - HG2 GLU 414 far 0 93 0 - 7.9-19.7 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 8.4-13.7 QD1 ILE 100 - HG2 GLU 414 far 0 68 0 - 9.8-15.2 QG2 ILE 100 - HG2 GLU 414 far 0 99 0 - 9.8-17.1 Violated in 8 structures by 0.39 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 16 assignments used, quality = 0.99: QD2 LEU 118 + QB GLU 114 OK 98 98 100 100 1.6-3.5 3876/2.5=77, 3879/2.5=76, 3917/1282=56, 3882/2.5=50...(15) QD1 LEU 118 + QB GLU 114 OK 61 68 90 99 2.8-5.3 ~3876=47, ~3879=47, ~3882=45, ~3876=43...(17) QD1 LEU 93 - QB GLU 414 far 9 60 15 - 1.6-17.0 QD1 LEU 118 - QB GLU 414 far 3 68 5 - 2.6-17.0 QD1 LEU 93 - QB GLU 114 far 0 60 0 - 5.0-8.1 QD2 LEU 118 - QB GLU 414 far 0 98 0 - 5.1-16.8 HB3 LEU 96 - QB GLU 414 far 0 93 0 - 5.9-16.6 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.9-8.2 QG2 ILE 100 - QB GLU 414 far 0 99 0 - 7.1-14.2 QD1 ILE 100 - QB GLU 414 far 0 68 0 - 7.6-12.5 QD2 LEU 86 - QB GLU 414 far 0 90 0 - 7.8-17.2 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 8.0-11.0 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 8.5-12.2 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.8-11.5 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 9.3-12.0 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 414 far 5 98 5 - 3.2-13.9 QG1 VAL 119 + HA GLU 114 far 0 98 0 - 5.7-7.5 QG1 VAL 119 + HA TYR 352 far 0 65 0 - 6.0-12.7 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 6.9-8.8 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 9.3-11.2 Violated in 20 structures by 1.63 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 22 assignments used, quality = 0.60: QD2 LEU 118 + HA GLU 114 OK 60 63 100 96 2.7-3.7 3876/502=46, 1278/3.0=39, 3879/504=35, 3917/3.6=30...(11) QQG VAL 104 - HA GLU 414 far 16 92 18 - 1.7-13.9 QQG VAL 104 - HA GLU 114 far 0 92 0 - 5.2-7.0 QD2 LEU 118 - HA GLU 414 far 0 63 0 - 5.2-17.7 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 6.0-17.7 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.1-7.5 QD1 ILE 100 - HA GLU 414 far 0 99 0 - 7.0-13.9 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.1-10.4 QG2 ILE 100 - HA GLU 414 far 0 95 0 - 7.6-14.5 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.7-9.3 QQG VAL 104 - HA TYR 52 far 0 58 0 - 7.8-9.7 QD2 LEU 122 - HA GLU 414 far 0 85 0 - 7.9-19.5 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 8.2-10.9 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 8.2-9.9 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 8.2-13.7 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 8.4-11.5 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 8.6-10.7 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 8.7-10.8 QD2 LEU 86 - HA GLU 414 far 0 100 0 - 8.8-18.8 QD2 LEU 118 - HA TYR 352 far 0 36 0 - 8.8-17.3 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.2-11.9 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 9.7-15.4 Violated in 1 structures by 0.02 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.96 A increased from 3.73 A): 2 out of 7 assignments used, quality = 0.97: QG1 VAL 119 + HA ALA 116 OK 95 98 98 99 1.7-3.9 3959=70, 174/117=45, 807/624=44, 2.1/1759=42...(13) QG1 VAL 119 + HA ALA 115 OK 47 92 58 90 1.6-5.0 3969/584=27, 3959=26, 8239/8121=23, 3959/5.4=23...(12) QG1 VAL 119 - HA ALA 415 far 2 92 3 - 4.3-13.4 QG1 VAL 119 - HA ALA 416 far 0 98 0 - 5.0-9.5 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 9.3-11.3 QG2 VAL 88 - HA ALA 416 far 0 98 0 - 9.6-12.6 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 28 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 99 1.3-3.6 2.1/3942=50, 3937=45, 2.1/3888=38, 3917/3.0=37...(22) QD1 LEU 118 + HA ALA 115 OK 59 61 100 98 1.2-2.9 3942=51, 2.1/3888=38, 2.1/3937=37, ~3917=22...(21) QD1 LEU 93 - HA ALA 416 far 11 60 18 - 2.3-15.3 QD1 LEU 93 - HA ALA 415 far 8 53 15 - 3.2-17.8 QD1 LEU 93 - HA ALA 115 far 7 53 13 - 3.7-6.9 QD1 ILE 100 - HA ALA 116 far 5 68 8 - 3.4-6.6 HB3 LEU 96 - HA ALA 415 far 4 86 5 - 2.3-14.9 HB3 LEU 96 - HA ALA 416 far 2 93 3 - 3.9-12.7 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 4.0-9.5 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 4.2-6.2 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 4.4-8.3 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 4.8-6.2 QD2 LEU 118 - HA ALA 416 far 0 98 0 - 5.3-12.6 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 5.4-8.9 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.4-7.8 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 5.7-9.2 QD2 LEU 118 - HA ALA 415 far 0 92 0 - 5.9-16.4 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 6.1-11.6 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 6.3-9.7 QD1 LEU 118 - HA ALA 416 far 0 68 0 - 6.5-13.0 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 6.8-13.9 QD1 LEU 118 - HA ALA 415 far 0 61 0 - 6.8-17.0 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 6.9-10.2 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.1-8.8 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.0-9.5 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 8.0-10.9 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 8.3-11.2 QG1 VAL 88 - HA ALA 415 far 0 95 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 5.20 A increased from 4.63 A): 3 out of 4 assignments used, quality = 0.96: QD1 LEU 62 + HA ALA 116 OK 92 92 100 100 3.4-4.9 1619/2.1=80, 2.1/3886=71, 1299/3.6=62, 978/3.0=57...(19) QD1 LEU 62 + HA ALA 416 OK 29 92 38 85 5.0-7.2 8306/117=63, 8301/2.1=19, ~1618=15, 978/3.0=15...(10) QD1 LEU 62 + HA ALA 115 OK 27 84 33 100 4.9-8.0 8310/3.0=75, 1619/5.0=56, 978/3.6=52, ~1678=48...(14) QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.3-9.9 Violated in 0 structures by 0.00 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 = 0.65: QD2 LEU 62 + HA ALA 116 OK 65 97 68 100 4.3-6.5 ~1619=73, ~8301=69, 977/3.0=64, 8208/2.1=61...(12) QD2 LEU 62 - HA ALA 416 far 10 97 10 - 5.0-8.0 QD2 LEU 62 - HA ALA 115 far 0 89 0 - 6.5-7.7 QD2 LEU 62 - HA ALA 415 far 0 89 0 - 8.0-10.4 Violated in 13 structures by 0.32 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 18 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 1.4-3.7 1682/2.1=76, 3698/3.0=44, ~3686=42, ~1283=36...(20) HG LEU 89 - HA ALA 416 far 2 61 3 - 4.4-17.5 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 5.4-8.1 HB2 LEU 62 - HA ALA 116 far 0 94 0 - 5.8-8.2 HG LEU 89 - HA ALA 415 far 0 68 0 - 6.0-21.4 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.6-9.5 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 6.7-13.3 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 7.5-10.9 HG LEU 89 - HA ALA 116 far 0 61 0 - 7.5-11.6 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.5-11.2 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 7.9-10.0 HG3 PRO 109 - HA ALA 415 far 0 98 0 - 8.0-20.8 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 8.1-11.4 HG3 PRO 109 - HA ALA 416 far 0 92 0 - 8.2-16.1 HG3 ARG 103 - HA ALA 415 far 0 93 0 - 8.8-22.4 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 9.0-13.0 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.5-12.5 HG3 ARG 103 - HA ALA 416 far 0 86 0 - 9.9-17.6 Violated in 9 structures by 0.17 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 28 assignments used, quality = 0.94: HG LEU 118 + HA ALA 115 OK 91 92 100 100 1.4-2.9 2.1/3942=71, 2.1/3937=64, 3913/3.0=39, ~3917=29...(16) HG LEU 118 + HA ALA 116 OK 25 84 35 84 3.5-5.5 1293/3.6=43, 974/3.0=26, 4.8/584=18, 3913/6.4=17...(9) HB3 GLU 113 - HA ALA 415 far 10 100 10 - 4.0-16.8 HB2 LEU 93 - HA ALA 415 far 2 97 3 - 4.2-20.1 HB2 LEU 93 - HA ALA 416 lone 2 89 33 6 0.7-16.8 171/117=4, 1683/4.9=1 QB ALA 61 - HA ALA 116 far 0 61 0 - 5.0-6.3 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 5.4-10.7 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 5.4-13.1 HG LEU 118 - HA ALA 416 far 0 84 0 - 5.4-13.5 HG LEU 122 - HA ALA 115 far 0 92 0 - 6.1-9.4 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.4-8.3 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.5-9.0 QB ALA 61 - HA ALA 416 far 0 61 0 - 6.7-9.3 HG LEU 118 - HA ALA 415 far 0 92 0 - 6.9-18.2 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.0-8.0 QB ALA 61 - HA ALA 115 far 0 68 0 - 7.2-9.1 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.2-9.3 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 7.2-11.2 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.2-8.6 HB3 PRO 112 - HA ALA 416 far 0 89 0 - 7.4-12.1 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.4-8.6 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.4-11.4 HB3 ARG 103 - HA ALA 415 far 0 100 0 - 8.2-21.6 HB3 ARG 103 - HA ALA 416 far 0 95 0 - 9.4-17.1 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.6-16.4 HG LEU 122 - HA ALA 415 far 0 92 0 - 9.7-18.5 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.7-12.5 HB3 PRO 112 - HA ALA 415 far 0 97 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.89 A increased from 3.45 A): 4 out of 29 assignments used, quality = 0.96: QB GLU 114 + HA ALA 115 OK 71 76 95 98 3.7-4.6 1282/3.0=67, 5.6=34, ~1281=27, ~3870=27...(14) HB3 PRO 58 + HA ALA 116 OK 60 82 73 100 1.6-3.8 2138/2.1=67, 2.3/3890=61, 1.8/2136=61, ~1621=42...(20) HG2 PRO 109 + HA ALA 115 OK 46 92 50 100 1.9-5.1 1.8/3887=71, ~1682=50, ~3686=39, ~1283=34...(19) QB GLN 59 + HA ALA 116 OK 34 77 45 98 3.6-6.6 8137/2.1=54, 976/3.0=32, 5.4/2136=27, ~2197=26...(18) QB GLN 59 - HA ALA 416 far 4 77 5 - 2.6-9.1 QB GLU 114 - HA ALA 415 far 2 76 3 - 3.8-18.0 HB3 PRO 58 - HA ALA 416 far 0 82 0 - 4.9-6.9 QB GLN 105 - HA ALA 115 far 0 100 0 - 5.5-9.0 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 5.7-7.7 QB GLN 59 - HA ALA 115 far 0 85 0 - 5.7-10.7 QB GLU 114 - HA ALA 416 far 0 68 0 - 5.7-13.9 QB GLN 59 - HA ALA 415 far 0 85 0 - 5.9-12.9 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 5.9-8.3 QB GLN 105 - HA ALA 415 far 0 100 0 - 6.2-21.4 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.3-9.2 QB GLN 105 - HA ALA 116 far 0 95 0 - 6.4-12.2 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.6-7.2 QB GLN 105 - HA ALA 416 far 0 95 0 - 6.7-17.4 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 6.8-11.1 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.0-8.1 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 7.7-13.5 HG3 PRO 97 - HA ALA 415 far 0 98 0 - 7.7-16.8 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 8.1-11.1 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 8.1-11.6 HG2 PRO 109 - HA ALA 415 far 0 92 0 - 8.3-21.6 HB2 PRO 112 - HA ALA 415 far 0 99 0 - 8.3-15.0 HG2 PRO 109 - HA ALA 416 far 0 84 0 - 8.7-17.0 HG3 PRO 98 - HA ALA 415 far 0 97 0 - 9.2-22.8 HG3 PRO 98 - HA ALA 416 far 0 89 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.85 A increased from 3.62 A): 1 out of 22 assignments used, quality = 0.94: HG2 PRO 58 + HA ALA 116 OK 94 100 95 99 1.9-4.7 2.3/2136=57, 1621/2.1=56, ~2138=41, 169/117=37...(19) HB VAL 119 - HA ALA 116 poor 20 98 20 - 3.0-5.5 HG3 GLU 114 - HA ALA 115 far 5 92 5 - 2.9-6.5 HG3 GLU 114 - HA ALA 415 far 5 92 5 - 4.1-19.9 HB VAL 119 - HA ALA 115 far 2 92 3 - 3.5-8.2 HG2 PRO 58 - HA ALA 416 far 0 100 0 - 5.1-8.5 HB2 LEU 89 - HA ALA 416 far 0 100 0 - 6.1-16.5 HB VAL 119 - HA ALA 415 far 0 92 0 - 6.2-15.0 HB VAL 119 - HA ALA 416 far 0 98 0 - 6.3-10.3 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 6.3-10.8 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 6.3-8.7 HG3 GLU 114 - HA ALA 416 far 0 98 0 - 6.6-15.6 HG2 PRO 97 - HA ALA 415 far 0 68 0 - 6.6-16.1 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.0-8.9 HB2 LEU 89 - HA ALA 415 far 0 94 0 - 7.2-20.0 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 7.7-10.3 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 7.7-13.9 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 8.7-12.3 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 8.8-12.9 QG GLU 54 - HA ALA 116 far 0 100 0 - 9.3-11.9 HG2 PRO 97 - HA ALA 115 far 0 68 0 - 9.5-14.0 QG GLU 54 - HA ALA 416 far 0 100 0 - 9.8-13.7 Violated in 4 structures by 0.11 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 3 out of 15 assignments used, quality = 0.97: HZ PHE 92 + HA ALA 116 OK 95 96 100 100 1.6-3.0 117=77, 176/2.1=54, 168/2136=40, 169/3890=39...(15) HE22 GLN 59 + HA ALA 416 OK 24 97 40 60 1.7-11.8 856/2.1=18, ~850=11, ~1658=10, 2174/8252=9...(12) HZ PHE 92 + HA ALA 115 OK 22 88 28 91 4.1-6.5 ~1688=41, ~180=29, 176/5.0=26, 117/5.4=24...(11) QD PHE 92 - HA ALA 416 far 14 93 15 - 3.1-9.7 QD PHE 92 - HA ALA 116 far 14 93 15 - 3.7-6.1 HE22 GLN 59 - HA ALA 116 far 7 97 8 - 3.6-6.4 HZ PHE 92 - HA ALA 416 far 5 96 5 - 3.9-9.0 HE22 GLN 107 - HA ALA 115 far 2 95 3 - 4.0-7.9 QD PHE 92 - HA ALA 115 far 0 86 0 - 4.5-6.2 QD PHE 92 - HA ALA 415 far 0 86 0 - 5.8-13.1 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 6.0-16.5 HZ PHE 92 - HA ALA 415 far 0 88 0 - 6.6-13.6 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 7.4-11.0 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 8.0-10.2 HE22 GLN 107 - HA ALA 415 far 0 95 0 - 9.9-21.9 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 8 assignments used, quality = 0.93: QE PHE 92 + HA ALA 116 OK 83 83 100 100 1.3-4.1 2.2/117=70, 1657/2.1=50, ~176=41, 156/2136=38...(20) QE PHE 92 + HA ALA 115 OK 57 75 80 96 3.2-4.3 1688/2.1=55, ~1687=52, 1657/5.0=27, 964/3.6=24...(13) QE PHE 92 - HA ALA 416 poor 19 83 33 72 3.0-8.5 156/8259=37, 1657/2.1=21, 159/8252=19, ~176=9...(11) QE PHE 92 - HA ALA 415 far 0 75 0 - 5.6-12.3 QD PHE 50 - HA ALA 416 far 0 100 0 - 6.7-14.7 QD PHE 50 - HA ALA 116 far 0 100 0 - 8.5-11.1 HD2 HIS 51 - HA ALA 116 far 0 99 0 - 9.3-15.1 HD2 HIS 51 - HA ALA 416 far 0 99 0 - 9.7-18.5 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 16 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.6-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.0-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 42 89 50 94 3.0-5.1 840/2.1=35, 3.9/2136=34, 5.0/3890=28, ~8137=27...(21) H GLN 59 - HA ALA 416 far 0 89 0 - 4.2-8.6 H ALA 116 - HA ALA 416 far 0 100 0 - 4.2-10.3 H GLN 101 - HA ALA 415 far 0 91 0 - 5.1-18.0 H GLN 101 - HA ALA 116 far 0 97 0 - 6.5-10.9 H ALA 116 - HA ALA 415 far 0 95 0 - 6.5-15.0 H GLN 101 - HA ALA 416 far 0 97 0 - 6.8-15.3 H GLN 59 - HA ALA 115 far 0 81 0 - 7.1-9.5 H LEU 89 - HA ALA 416 far 0 100 0 - 7.7-15.7 H GLN 101 - HA ALA 115 far 0 91 0 - 7.8-11.4 H GLN 59 - HA ALA 415 far 0 81 0 - 8.9-13.2 H LEU 89 - HA ALA 115 far 0 95 0 - 9.2-11.5 H LEU 89 - HA ALA 116 far 0 100 0 - 9.3-11.7 H LEU 89 - HA ALA 415 far 0 95 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 4.44 A increased from 3.94 A): 3 out of 10 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 96 97 100 99 3.0-4.3 586=62, 4.8/3942=48, 4.8/3937=46, 531/584=37...(15) H GLU 114 + HA ALA 115 OK 57 99 58 100 4.6-5.2 534/3.0=87, 1689/2.1=60, 1277/5.6=44, 1278/3937=36...(13) H LEU 118 + HA ALA 116 OK 55 89 63 98 3.6-5.2 574/3.6=73, 1304/4.9=51, 531/584=37, 586=34...(12) H LEU 118 - HA ALA 416 far 4 89 5 - 4.3-12.6 H GLU 114 - HA ALA 415 far 2 99 3 - 4.2-18.0 H GLU 114 - HA ALA 416 far 0 93 0 - 5.7-13.6 H GLU 114 - HA ALA 116 far 0 93 0 - 6.4-6.9 H LEU 118 - HA ALA 415 far 0 97 0 - 6.7-17.3 H ARG 123 - HA ALA 116 far 0 79 0 - 8.4-10.3 H ARG 123 - HA ALA 115 far 0 87 0 - 9.0-11.9 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 - 4.9-5.5 H VAL 104 - HA ALA 115 far 0 97 0 - 5.4-8.7 H VAL 104 - HA ALA 116 far 0 91 0 - 5.7-9.9 H GLY 121 - HA ALA 116 far 0 91 0 - 6.0-7.2 H GLY 121 - HA ALA 115 far 0 97 0 - 6.0-9.0 H ALA 115 - HA ALA 416 far 0 92 0 - 6.1-13.3 H VAL 104 - HA ALA 415 far 0 97 0 - 6.4-20.4 H ALA 115 - HA ALA 415 far 0 98 0 - 6.5-17.9 H VAL 104 - HA ALA 416 far 0 91 0 - 7.5-15.8 H GLY 121 - HA ALA 416 far 0 91 0 - 7.7-12.9 H GLY 121 - HA ALA 415 far 0 97 0 - 8.7-16.8 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 2 out of 8 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.7-4.2 1624=87, 1294/3.0=78, ~533=33, ~631=32...(11) QG2 THR 56 + HA GLU 53 OK 65 70 98 96 3.6-4.3 ~2120=32, 704=30, ~2101=28, 1766/3.3=27...(17) QB ALA 116 - HA ALA 417 far 5 96 5 - 3.1-8.9 QG2 THR 56 - HA ALA 417 far 4 73 5 - 3.7-12.9 QG2 THR 56 - HA GLU 353 far 0 70 0 - 5.9-14.2 QG2 THR 56 - HA ALA 117 far 0 73 0 - 6.1-12.0 QB ALA 116 - HA GLU 353 far 0 93 0 - 7.8-13.6 QB ALA 116 - HA GLU 53 far 0 93 0 - 8.8-12.7 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 2.4-2.6 3.0=100 HB VAL 104 - HA ALA 417 far 7 97 8 - 3.5-17.7 HG LEU 93 - HA ALA 417 far 2 83 3 - 3.4-20.0 HB3 GLN 101 - HA ALA 417 lone 0 68 30 2 1.5-22.0 ~3509=2 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 4.2-15.8 HB3 PRO 98 - HA ALA 417 far 0 96 0 - 5.4-24.8 HB3 GLU 60 - HA GLU 353 far 0 60 0 - 5.9-17.9 HB VAL 104 - HA ALA 117 far 0 97 0 - 5.9-9.4 QB ARG 123 - HA GLU 353 far 0 98 0 - 6.0-16.9 HB2 PRO 109 - HA ALA 417 far 0 93 0 - 6.0-17.7 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 6.2-20.3 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 6.4-14.3 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 6.7-14.1 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.0-8.6 HG LEU 93 - HA ALA 117 far 0 83 0 - 7.0-13.5 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.2-9.5 QB ARG 123 - HA ALA 417 far 0 100 0 - 7.5-14.5 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 7.5-14.5 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 7.5-9.9 HB2 GLU 53 - HA ALA 417 far 0 100 0 - 7.5-20.6 QB ARG 123 - HA GLU 53 far 0 98 0 - 7.6-12.1 HB3 PRO 98 - HA GLU 353 far 0 93 0 - 8.5-23.0 HB2 GLU 53 - HA GLU 353 far 0 98 0 - 8.6-20.1 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 4.61 A increased from 3.69 A): 1 out of 7 assignments used, quality = 0.60: HB3 ASP 120 + HA ALA 117 OK 60 60 100 100 2.6-4.8 1.8/3900=91, 4.0/625=53, 1485=52, 1487/2.1=48...(7) HB3 ASP 120 - HA GLU 353 far 0 57 0 - 6.7-17.1 HB3 ASP 120 - HA ALA 417 far 0 60 0 - 6.8-13.1 HB3 ASP 120 - HA GLU 53 far 0 57 0 - 9.2-12.9 HG2 GLN 64 - HA ALA 417 far 0 78 0 - 9.2-17.9 HG2 GLN 64 - HA ALA 117 far 0 78 0 - 9.6-16.9 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 9.7-12.0 Violated in 6 structures by 0.04 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 4.02 A increased from 3.57 A): 1 out of 8 assignments used, quality = 1.00: HB2 ASP 120 + HA ALA 117 OK 100 100 100 100 2.3-4.1 1492=89, 1.8/1485=74, 1496/625=46, ~1487=45...(8) QB TYR 52 - HA GLU 53 poor 16 79 20 - 4.4-5.1 QB TYR 52 - HA ALA 417 far 0 83 0 - 4.8-14.4 HB2 ASP 120 - HA ALA 417 far 0 100 0 - 5.1-11.7 QB TYR 52 - HA GLU 353 far 0 79 0 - 7.7-14.0 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 7.9-18.5 HB2 ASP 120 - HA GLU 53 far 0 99 0 - 8.3-13.7 QB TYR 52 - HA ALA 117 far 0 83 0 - 9.1-11.3 Violated in 5 structures by 0.05 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 2 out of 10 assignments used, quality = 0.69: HG2 GLN 64 + QB ALA 63 OK 52 54 100 97 2.4-4.3 2339/3.6=59, 895/2.9=42, 3.7/2062=31, 3.5/917=30...(9) HB3 ASP 120 + QB ALA 117 OK 35 78 45 100 3.9-6.0 1487=70, 3899/2.1=60, ~3900=52, 1.8/1490=49...(9) HB3 ASP 120 - QB ALA 417 far 2 78 3 - 4.4-12.1 HG2 GLN 64 - QB ALA 363 far 1 54 3 - 4.1-12.8 HA ARG 44 - QB ALA 363 far 0 61 0 - 6.3-19.1 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 6.7-15.6 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 6.8-13.4 HG2 GLN 64 - QB ALA 117 far 0 92 0 - 8.6-14.9 HB3 TRP 72 - QB ALA 363 far 0 43 0 - 8.7-19.2 QB PRO 40 - QB ALA 363 far 0 63 0 - 9.9-20.2 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 9 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 117 - HA ALA 417 far 0 100 0 - 5.9-13.5 H ALA 61 - HA ALA 417 far 0 71 0 - 6.6-13.2 H ALA 61 - HA ALA 117 far 0 71 0 - 6.8-11.6 H GLY 94 - HA ALA 417 far 0 97 0 - 7.3-20.3 H ALA 61 - HA GLU 53 far 0 67 0 - 7.4-9.7 H ALA 61 - HA GLU 353 far 0 67 0 - 9.1-16.1 H GLU 90 - HA ALA 417 far 0 89 0 - 9.3-21.5 H ALA 117 - HA GLU 353 far 0 98 0 - 9.6-19.2 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 - 7.0-15.3 HE21 GLN 71 + QB ALA 63 far 0 61 0 - 8.4-10.4 HE21 GLN 71 + QB ALA 363 far 0 61 0 - 9.1-17.1 H ALA 43 + QB ALA 363 far 0 56 0 - 9.2-22.6 H GLU 85 + QB ALA 63 far 0 64 0 - 9.7-13.3 Violated in 20 structures by 6.18 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 96 100 100 96 3.4-4.3 810/3.0=47, 4.6/718=43, 808/5.3=33, ~1709=27...(10) H ASP 120 + HA ALA 117 OK 93 96 100 96 3.2-4.0 625=63, 1494/1485=54, 1496/3900=51, 624/5.4=30...(7) H ASP 120 - HA ALA 417 far 0 96 0 - 4.9-12.3 H ALA 55 - HA ALA 417 far 0 98 0 - 5.9-18.1 H ALA 55 - HA GLU 353 far 0 100 0 - 6.9-18.5 H ASP 120 - HA GLU 353 far 0 99 0 - 8.4-17.6 H ASP 120 - HA GLU 53 far 0 99 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 5.50 A increased from 4.74 A): 3 out of 8 assignments used, quality = 0.94: H GLY 121 + HB2 LEU 118 OK 84 87 98 100 4.8-5.6 1857/3.0=92, 3909/1.8=52, 1320/5.8=44, 621/6.0=42...(10) H ALA 115 + HB2 LEU 118 OK 40 100 40 100 4.2-7.4 3917/3.1=84, 3913/3.0=80, ~3937=54, ~3942=52...(14) H VAL 104 + HB2 LEU 118 OK 39 87 45 99 4.2-8.2 ~3593=74, ~3586=62, ~3941=55, ~3938=46...(9) H VAL 104 - HB2 LEU 418 far 4 87 5 - 3.8-21.2 H GLY 128 - HB2 LEU 118 far 0 99 0 - 7.2-18.5 H ALA 115 - HB2 LEU 418 far 0 100 0 - 9.3-19.7 H GLY 121 - HB2 LEU 418 far 0 87 0 - 9.3-16.7 H GLY 128 - HB2 LEU 418 far 0 99 0 - 9.6-27.3 Violated in 0 structures by 0.00 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 7 assignments used, quality = 0.00: Violated in 20 structures by 2.39 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.50 A increased from 4.73 A): 2 out of 10 assignments used, quality = 0.92: H GLY 121 + HB3 LEU 118 OK 84 87 98 100 4.9-5.5 1857/3.0=92, 1320/5.8=44, 3907/1.8=42, 621/6.0=42...(11) H VAL 104 + HB3 LEU 118 OK 48 87 55 100 4.1-7.0 3.2/3593=88, 3.0/3586=82, ~3941=55, ~3938=46...(10) H ALA 115 - HB3 LEU 118 far 12 100 13 - 5.6-7.0 H ARG 70 -?HB3 LEU 373 far 6 47 13 - 5.3-14.9 H VAL 104 - HB3 LEU 418 far 2 87 3 - 5.4-20.4 H ALA 115 - HB3 LEU 418 far 0 100 0 - 7.8-19.4 H GLY 121 - HB3 LEU 418 far 0 87 0 - 7.8-17.5 H GLY 128 - HB3 LEU 118 far 0 99 0 - 7.9-19.1 Violated in 2 structures by 0.03 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 9 assignments used, quality = 0.00: HA ARG 108 + HG LEU 118 far 0 87 0 - 6.8-9.0 HA LEU 122 + HG LEU 118 far 0 95 0 - 7.4-9.3 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.6-9.6 HA3 GLY 110 + HG LEU 118 far 0 89 0 - 8.5-10.5 HA ALA 55 + HG LEU 418 far 0 87 0 - 8.8-22.3 HB THR 56 + HG LEU 418 far 0 99 0 - 9.1-21.1 HA ARG 123 + HG LEU 118 far 0 60 0 - 9.6-11.2 HB2 SER 111 + HG LEU 418 far 0 96 0 - 9.7-20.8 HA ARG 123 + HG LEU 418 far 0 60 0 - 9.9-19.1 Violated in 20 structures by 2.36 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 3 assignments used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 5.3-7.2 H LEU 122 + HG LEU 418 far 0 96 0 - 9.2-17.4 HE21 GLN 64 + HG LEU 418 far 0 100 0 - 9.4-20.1 Violated in 20 structures by 2.45 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 1.4-2.3 3921/2.1=62, 3916/2.1=55, 3.0/888=51, 574/1293=46...(17) H GLU 114 - HG LEU 118 far 0 97 0 - 5.1-6.5 H GLU 114 - HG LEU 418 far 0 97 0 - 5.6-19.0 H LEU 118 - HG LEU 418 far 0 99 0 - 6.4-18.0 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.77 A increased from 4.49 A): 1 out of 6 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 99 99 100 100 3.5-4.9 3917/2.1=84, 3.0/3888=58, 565/974=58, ~3937=52...(15) H GLY 121 - HG LEU 118 poor 19 97 20 - 5.0-6.2 H VAL 104 - HG LEU 418 far 5 97 5 - 4.6-19.9 H VAL 104 - HG LEU 118 far 2 97 3 - 5.1-7.1 H ALA 115 - HG LEU 418 far 0 99 0 - 7.4-18.4 H GLY 121 - HG LEU 418 far 0 97 0 - 9.1-16.5 Violated in 1 structures by 0.01 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 5.20 A increased from 4.62 A): 2 out of 9 assignments used, quality = 0.98: HE22 GLN 107 + QD2 LEU 118 OK 97 100 98 100 1.7-5.3 2.3/3934=97, 3.8/3933=83, ~3936=72, 3919/2.1=58...(15) HZ PHE 92 + QD2 LEU 118 OK 28 99 30 95 5.2-7.4 174/6.2=47, 181/6.2=47, 3966/7.2=26, 176/7.5=25...(10) QD PHE 92 - QD2 LEU 118 far 13 87 15 - 5.3-7.5 HE22 GLN 107 - QD2 LEU 418 far 3 100 3 - 5.3-19.4 HZ PHE 92 - QD2 LEU 418 far 0 99 0 - 6.0-12.9 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 6.1-12.3 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 6.3-10.1 HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 6.7-15.3 HE22 GLN 64 - QD2 LEU 418 far 0 60 0 - 7.8-19.8 Violated in 1 structures by 0.03 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: HE21 GLN 107 + QD2 LEU 118 OK 87 100 88 100 2.6-6.3 2.3/3934=99, 3.8/3933=88, ~3936=78, 1239/3.1=72...(17) H GLN 107 + QD2 LEU 118 OK 79 85 93 100 3.8-5.6 3.3/3933=94, 4.4/3934=79, ~3935=68, 528/3938=53...(12) H SER 111 + QD2 LEU 118 OK 62 65 95 99 3.8-6.1 1259/3879=51, 566/3917=47, 563/1278=36, 1261/3685=34...(16) HE21 GLN 107 - QD2 LEU 418 far 5 100 5 - 5.4-19.3 H GLN 107 - QD2 LEU 418 far 2 85 3 - 5.4-21.0 H SER 111 - QD2 LEU 418 far 0 65 0 - 9.5-19.3 Violated in 0 structures by 0.00 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.8-3.3 3.0/887=69, 3912/2.1=64, 3921/2.1=58, 1305=54...(19) H GLU 114 + QD2 LEU 118 OK 28 97 30 95 3.4-5.3 3869/3879=42, 534/3917=41, 3864/3876=38, 3.0/3882=29...(11) H GLU 114 - QD2 LEU 418 far 0 97 0 - 6.1-17.3 H LEU 118 - QD2 LEU 418 far 0 99 0 - 6.3-16.4 Violated in 1 structures by 0.02 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.32 A increased from 4.06 A): 1 out of 8 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 2.5-4.3 3.0/3937=71, 3913/2.1=62, 1286=53, 3870/3879=47...(26) H VAL 104 - QD2 LEU 418 far 5 97 5 - 2.3-17.5 H VAL 104 - QD2 LEU 118 far 2 97 3 - 4.5-7.2 H GLY 121 - QD2 LEU 118 far 0 97 0 - 5.0-6.2 H GLY 121 - QD2 LEU 418 far 0 97 0 - 7.1-15.4 H ALA 115 - QD2 LEU 418 far 0 99 0 - 7.8-16.7 H GLY 128 - QD2 LEU 118 far 0 92 0 - 8.0-17.2 H GLY 128 - QD2 LEU 418 far 0 92 0 - 9.9-24.6 Violated in 2 structures by 0.03 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 2 out of 9 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-4.0 2.3/3936=96, 3.8/3935=83, ~3934=70, 488/3941=68...(17) HZ PHE 92 + QD1 LEU 118 OK 37 99 40 95 4.3-6.6 174/6.2=45, 181/6.2=45, 3966/7.2=25, 176/7.5=24...(11) QD PHE 92 - QD1 LEU 118 far 13 87 15 - 5.3-7.0 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 6.0-15.3 QD PHE 92 - QD1 LEU 418 far 0 87 0 - 6.1-12.8 HZ PHE 92 - QD1 LEU 418 far 0 99 0 - 6.4-13.3 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.2-10.0 HE22 GLN 107 - QD1 LEU 418 far 0 100 0 - 7.8-20.1 HE22 GLN 64 - QD1 LEU 418 far 0 60 0 - 9.5-19.7 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-5.0 2.3/3936=89, 3.8/3935=72, 489/3941=60, ~3934=59...(17) H GLN 107 + QD1 LEU 118 OK 80 85 95 99 1.8-3.9 3.3/3935=81, 4.4/3936=60, ~3933=47, 528/3941=36...(11) H SER 111 - QD1 LEU 118 far 7 65 10 - 5.1-6.8 H GLN 107 - QD1 LEU 418 far 0 85 0 - 7.6-21.7 H SER 111 - QD1 LEU 418 far 0 65 0 - 7.6-19.8 HE21 GLN 107 - QD1 LEU 418 far 0 100 0 - 7.8-19.9 Violated in 1 structures by 0.01 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.91 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.0-3.7 3912/2.1=76, 3916/2.1=62, 4.8=55, 1303/3.1=49...(18) H GLU 114 - QD1 LEU 418 far 2 97 3 - 4.2-17.4 H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.0-6.7 H LEU 118 - QD1 LEU 418 far 0 99 0 - 5.0-16.6 Violated in 6 structures by 0.03 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 93 100 95 98 3.3-5.3 3.0/3941=85, ~3938=44, ~3593=39, ~3586=36...(10) H ALA 115 + QD1 LEU 118 OK 84 90 93 100 3.2-5.2 3917/2.1=84, 3.0/3942=81, 3913/2.1=75, ~3937=54...(25) H GLY 121 + QD1 LEU 118 OK 39 100 40 98 4.3-6.7 619/3.9=71, 1320/5.8=38, 621/6.4=33, 1321/6.2=32...(11) H VAL 104 - QD1 LEU 418 far 5 100 5 - 4.6-18.6 H ALA 115 - QD1 LEU 418 far 0 90 0 - 5.9-17.0 H GLY 121 - QD1 LEU 418 far 0 100 0 - 7.1-15.3 H GLY 128 - QD1 LEU 118 far 0 76 0 - 7.5-17.5 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 3 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 418 far 0 100 0 - 6.2-16.9 H LEU 93 + QD1 LEU 118 far 0 100 0 - 7.0-8.9 H LEU 62 + QD1 LEU 118 far 0 97 0 - 9.3-11.4 Violated in 20 structures by 2.84 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.64 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 109 + QD1 LEU 118 OK 94 100 95 99 3.0-5.2 3.6/3940=72, ~3689=44, ~3685=38, 2.3/3689=24...(15) HA PRO 109 - QD1 LEU 418 far 0 100 0 - 6.5-20.8 Violated in 5 structures by 0.13 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 418 far 5 100 5 - 2.8-18.2 HB3 LEU 96 - HG LEU 418 far 5 93 5 - 2.4-15.7 QD1 LEU 118 - HG LEU 418 far 0 100 0 - 5.1-17.4 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 5.3-8.2 QD2 LEU 118 - HG LEU 418 far 0 85 0 - 5.6-17.0 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 5.8-9.6 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 HB3 LEU 96 - HG LEU 418 far 5 100 5 - 2.4-15.7 QD1 LEU 93 - HG LEU 418 far 4 85 5 - 2.8-18.2 QD1 LEU 118 - HG LEU 418 far 0 90 0 - 5.1-17.4 QG2 ILE 100 - HG LEU 418 far 0 90 0 - 5.2-13.1 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 5.3-8.2 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 5.5-8.8 QD2 LEU 118 - HG LEU 418 far 0 100 0 - 5.6-17.0 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 5.8-9.6 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.2-10.7 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 - 5.8-18.4 HB3 LEU 118 - HG LEU 418 far 0 100 0 - 6.2-19.4 QB ALA 102 - HG LEU 118 far 0 81 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.0-2.3 3.1=100 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 5.1-17.0 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.6-8.0 HB3 LEU 118 - QD1 LEU 418 far 0 100 0 - 6.9-17.9 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 15 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 418 far 3 65 5 - 1.6-16.3 HB VAL 104 - QD2 LEU 118 far 2 65 3 - 3.3-6.4 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 3.4-18.6 HB3 ARG 103 - QD2 LEU 418 far 0 78 0 - 3.7-18.1 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.2-6.7 HG LEU 122 - QD2 LEU 418 far 0 100 0 - 5.3-17.4 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 5.3-18.2 HG LEU 118 - QD2 LEU 418 far 0 100 0 - 5.6-17.0 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.0-7.2 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 6.0-10.4 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.1-8.7 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 6.3-16.9 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 8.0-11.1 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 8.7-12.5 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 15 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 + QD1 LEU 118 OK 21 65 60 53 1.8-4.2 3.0/3941=27, ~3593=13, ~3938=10, ~3586=7...(7) HG LEU 122 - QD1 LEU 118 far 10 100 10 - 2.6-6.6 HB3 GLN 101 - QD1 LEU 418 far 5 96 5 - 2.5-17.0 HB VAL 104 - QD1 LEU 418 far 0 65 0 - 4.2-17.2 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.2-7.1 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 5.0-18.8 HG LEU 118 - QD1 LEU 418 far 0 100 0 - 5.1-17.4 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 5.2-16.5 HB3 ARG 103 - QD1 LEU 418 far 0 78 0 - 5.9-19.3 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.3-8.6 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 6.8-11.4 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 6.9-8.7 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 7.2-9.3 HG LEU 122 - QD1 LEU 418 far 0 100 0 - 7.8-16.9 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 18 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.2-3.1 3.1=100 HG2 PRO 109 + QD1 LEU 118 OK 40 92 45 96 1.8-5.1 2.3/3940=50, 3.8/3924=25, ~3939=22, ~3689=20...(20) QB GLU 114 - QD1 LEU 118 far 15 99 15 - 2.8-5.3 QB GLN 105 - QD1 LEU 118 far 3 68 5 - 3.7-6.0 QB GLU 114 - QD1 LEU 418 far 2 99 3 - 2.6-17.0 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 4.3-19.3 HG3 PRO 98 - QD1 LEU 418 far 0 85 0 - 4.9-19.2 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 5.3-13.8 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 5.8-10.9 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 6.5-17.9 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 6.8-12.4 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 7.1-15.5 HG2 PRO 109 - QD1 LEU 418 far 0 92 0 - 7.1-20.0 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.2-9.4 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 7.5-19.3 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 8.5-10.6 HB2 PRO 112 - QD1 LEU 418 far 0 76 0 - 9.0-14.7 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 16 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.0-2.4 3.1=100 QB GLU 114 + QD2 LEU 118 OK 91 95 100 97 1.6-3.5 2.5/3876=49, 2.5/3879=47, 3859/3917=28, 2.5/3882=28...(15) HG2 PRO 109 - QD2 LEU 118 poor 18 81 23 - 3.0-5.7 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 4.7-10.8 QB GLU 114 - QD2 LEU 418 far 0 95 0 - 5.1-16.8 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 5.7-15.9 HB2 LEU 118 - QD2 LEU 418 far 0 99 0 - 5.8-17.4 HG2 PRO 109 - QD2 LEU 418 far 0 81 0 - 5.8-19.3 HG3 PRO 97 - QD2 LEU 418 far 0 65 0 - 6.2-15.5 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 6.5-18.7 HG3 PRO 98 - QD2 LEU 418 far 0 71 0 - 6.8-21.2 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 6.9-12.2 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 6.9-8.9 QG GLU 53 - QD2 LEU 418 far 0 68 0 - 7.3-16.6 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 8.6-12.2 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 8.9-12.9 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 7 assignments used, quality = 0.94: QB GLN 107 + QD2 LEU 118 OK 94 100 95 99 1.8-3.1 3935/2.1=71, 2.1/3934=63, 3615=44, ~3936=37...(16) HG2 PRO 97 - QD2 LEU 418 far 0 87 0 - 4.8-15.7 QB GLN 107 - QD2 LEU 418 far 0 100 0 - 5.1-18.5 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 7.8-12.0 QG GLU 125 - QD2 LEU 418 far 0 100 0 - 9.1-19.7 HB VAL 88 - QD2 LEU 118 far 0 81 0 - 9.2-13.3 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 9.3-12.4 Violated in 9 structures by 0.20 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.97: QG GLN 107 + QD2 LEU 118 OK 97 100 98 100 1.9-3.8 2.1/3933=73, 3936/2.1=69, 3618=48, ~3935=45...(18) HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 5.9-10.5 QG GLN 107 - QD2 LEU 418 far 0 100 0 - 6.6-17.6 HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 6.6-17.1 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.2-8.7 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 8.3-15.2 Violated in 5 structures by 0.12 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.96: QB GLN 107 + QD1 LEU 118 OK 96 100 98 99 1.6-1.9 3933/2.1=62, 2.1/3936=58, 3615=42, ~3934=34...(16) HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 4.1-14.2 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 6.5-11.5 QB GLN 107 - QD1 LEU 418 far 0 100 0 - 7.2-18.9 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 7.5-11.9 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 9.2-19.0 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 9.6-16.7 Violated in 3 structures by 0.06 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-3.8 2.1/3935=76, 3934/2.1=68, 3618=51, ~3933=43...(19) HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 5.9-17.2 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 7.2-11.1 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 7.9-10.3 QG GLN 107 - QD1 LEU 418 far 0 100 0 - 8.0-18.1 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 8.1-15.5 Violated in 2 structures by 0.01 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 18 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.3-3.6 3942/2.1=72, 3888/2.1=50, 3.0/3917=50, 3884=40...(25) HA GLN 105 - QD2 LEU 418 far 2 76 3 - 3.5-19.7 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 4.5-7.4 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 4.8-6.2 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 5.0-7.3 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 5.0-6.7 HA ALA 116 - QD2 LEU 418 far 0 68 0 - 5.3-12.6 QA GLY 106 - QD2 LEU 418 far 0 100 0 - 5.7-20.1 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 5.8-7.3 HA ALA 115 - QD2 LEU 418 far 0 93 0 - 5.9-16.4 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 6.4-10.7 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 6.6-9.7 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 7.4-14.9 QA GLY 121 - QD2 LEU 418 far 0 68 0 - 8.0-15.4 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 8.5-16.8 HA GLN 91 - QD2 LEU 418 far 0 85 0 - 8.5-19.6 HA PRO 112 - QD2 LEU 418 far 0 60 0 - 8.7-15.4 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 9.2-12.4 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 = 0.84: HA VAL 104 + QD2 LEU 118 OK 84 89 95 99 2.1-5.0 3586/3.1=61, ~3593=55, 3941/2.1=54, 3588/3934=49...(14) HA2 GLY 110 - QD2 LEU 118 far 15 100 15 - 5.5-7.8 HA VAL 104 - QD2 LEU 418 far 4 89 5 - 3.7-18.3 HA3 GLY 94 - QD2 LEU 418 far 2 68 3 - 5.3-19.1 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.1-6.8 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 6.1-15.5 HD3 PRO 98 - QD2 LEU 418 far 0 81 0 - 6.7-19.1 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 6.8-9.0 HA GLU 113 - QD2 LEU 418 far 0 90 0 - 7.0-15.3 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 7.2-11.2 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 7.4-14.2 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 8.1-13.4 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 8.4-16.7 HA GLU 54 - QD2 LEU 418 far 0 89 0 - 9.0-16.6 QA GLY 128 - QD2 LEU 418 far 0 73 0 - 9.0-23.8 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 9.4-12.3 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 9.7-14.7 HD3 PRO 112 - QD2 LEU 418 far 0 99 0 - 9.8-17.6 Violated in 4 structures by 0.14 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 = 0.74: HD2 PRO 109 + QD2 LEU 118 OK 74 76 98 100 2.5-4.8 3940/2.1=93, 3.0/3689=56, 3.0/3685=49, 1.8/3670=41...(20) HD2 PRO 109 - QD2 LEU 418 far 0 76 0 - 6.0-20.2 Violated in 2 structures by 0.05 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.73: HD2 PRO 109 + QD1 LEU 118 OK 73 76 98 98 1.7-3.6 3939/2.1=46, 3675=36, 3.6/3924=36, 1.8/3670=23...(20) HD2 PRO 109 - QD1 LEU 418 far 0 76 0 - 7.7-20.9 Violated in 7 structures by 0.13 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 14 assignments used, quality = 0.90: HA VAL 104 + QD1 LEU 118 OK 90 99 98 93 1.5-3.4 3586/3.1=38, 3588/3936=29, ~3593=28, 3938/2.1=22...(16) HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 4.6-13.8 HA3 GLY 94 - QD1 LEU 418 far 0 100 0 - 4.7-17.5 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 5.8-15.3 HA VAL 104 - QD1 LEU 418 far 0 99 0 - 6.1-19.1 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 6.4-8.5 HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.4-8.6 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 7.0-11.3 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 7.5-11.8 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.8-9.5 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 8.0-11.6 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 8.1-13.6 HA2 GLY 110 - QD1 LEU 418 far 0 63 0 - 8.8-22.5 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 9.9-12.1 Violated in 2 structures by 0.08 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 14 assignments used, quality = 0.96: HA ALA 115 + QD1 LEU 118 OK 96 99 100 97 1.2-2.9 3937/2.1=53, 3888/2.1=41, 3884=22, ~3917=22...(19) HA GLN 105 - QD1 LEU 118 poor 11 60 38 47 1.8-5.5 5.4/3941=22, 8.0/3935=8, 8.7/3936=7, 6.5/3922=5...(10) QA GLY 106 - QD1 LEU 118 far 0 99 0 - 4.1-5.8 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 4.2-6.2 HA GLN 105 - QD1 LEU 418 far 0 60 0 - 5.1-20.7 HA ALA 116 - QD1 LEU 418 far 0 83 0 - 6.5-13.0 HA ALA 115 - QD1 LEU 418 far 0 99 0 - 6.8-17.0 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.2-10.8 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 7.6-14.4 QA GLY 106 - QD1 LEU 418 far 0 99 0 - 7.7-21.0 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.9-10.0 HA GLN 91 - QD1 LEU 418 far 0 71 0 - 9.0-18.4 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 9.3-12.7 HA LEU 89 - QD1 LEU 418 far 0 98 0 - 9.6-17.4 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 2 assignments used, quality = 0.40: HA VAL 119 + HG LEU 118 OK 40 100 43 94 3.6-5.8 5.3/888=41, ~1311=34, ~1310=33, 6.3/3912=31...(9) HA VAL 119 - HG LEU 418 far 0 100 0 - 5.9-16.5 Violated in 5 structures by 0.30 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 96 - HA VAL 119 poor 19 76 25 - 4.0-7.2 HB3 ARG 103 - HA VAL 119 poor 12 85 48 30 2.6-6.2 3556/4006=20, 5.2/3946=8, 3556/3946=3 HG LEU 96 - HA VAL 419 far 0 76 0 - 5.5-14.7 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 7.0-10.7 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.6-10.9 QB ALA 61 - HA VAL 119 far 0 100 0 - 8.2-10.0 HB3 ARG 103 - HA VAL 419 far 0 85 0 - 9.0-18.8 Violated in 14 structures by 0.46 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: HB3 LEU 122 + HA VAL 119 OK 96 99 98 100 3.7-5.2 1.8/1882=97, 1879=97, 3.1/4006=96, 3.0/4002=87...(8) HG12 ILE 100 + HA VAL 119 OK 92 100 93 100 2.6-6.6 2.1/2730=84, 3953/3958=78, 3468/3947=58, 3469/3948=51...(6) HG12 ILE 100 - HA VAL 419 far 5 100 5 - 3.3-13.8 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 = 0.85: QD1 LEU 122 + HA VAL 119 OK 53 63 95 89 1.7-3.0 4006=51, 2.1/4002=36, 3.1/1882=30, 4.8/616=21...(8) QQG VAL 104 + HA VAL 119 OK 36 71 93 55 2.1-3.7 5.2/3944=19, 3591/3947=17, 3592/3948=12, 3585/616=11...(6) QD2 LEU 122 + HA VAL 119 OK 33 60 60 90 2.3-5.4 2.1/4006=58, 2.1/4002=36, 3.1/1882=30, 4.8/616=21...(8) QG2 ILE 100 + HA VAL 119 OK 27 100 48 57 1.4-4.4 3.0/2730=25, 1675/616=14, 1676/621=13, ~3953=11...(6) QD1 ILE 100 - HA VAL 119 poor 16 89 30 59 2.7-4.8 2730=25, 3472/3948=16, ~3953=16, 2726/3.0=12...(6) QD1 ILE 100 - HA VAL 419 far 4 89 5 - 1.5-9.5 QD2 LEU 118 - HA VAL 419 far 0 87 0 - 3.9-14.9 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 4.3-14.5 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 4.3-7.4 QG2 ILE 100 - HA VAL 419 far 0 100 0 - 4.5-12.6 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 4.5-6.0 QQG VAL 104 - HA VAL 419 far 0 71 0 - 5.5-13.1 QD2 LEU 122 - HA VAL 419 far 0 60 0 - 7.4-14.5 QD1 LEU 122 - HA VAL 419 far 0 63 0 - 7.9-13.9 Violated in 1 structures by 0.04 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + HA VAL 119 OK 92 99 93 100 3.5-5.9 3319/3958=89, 1754/3.2=86, 1314/3.0=70, 2.1/3948=65...(14) QD1 LEU 96 - HA VAL 419 far 5 99 5 - 4.8-13.0 Violated in 3 structures by 0.13 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.50 A increased from 5.42 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HA VAL 119 OK 97 99 98 100 3.8-5.7 1744/3958=96, 1753/3.2=93, 2.1/3947=89, 3472/2730=71...(15) QD2 LEU 96 - HA VAL 419 far 5 99 5 - 2.6-10.4 Violated in 2 structures by 0.02 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QG1 VAL 119 OK 95 100 95 100 1.4-3.3 1744=92, 2.1/3951=67, 1753/2.1=61, 2.1/3952=46...(15) QD2 LEU 96 - QG1 VAL 419 far 5 100 5 - 1.2-8.1 Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 5.5-7.5 QD2 LEU 62 + QG1 VAL 419 far 0 100 0 - 6.9-9.1 Violated in 20 structures by 2.06 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.4-2.6 3319=87, 2.1/3949=62, 2.1/3952=43, 1754/2.1=38...(16) QD1 LEU 96 - QG1 VAL 419 far 5 99 5 - 3.4-10.3 Violated in 2 structures by 0.04 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 4.07 A increased from 3.43 A): 1 out of 8 assignments used, quality = 0.83: HG LEU 96 + QG1 VAL 119 OK 83 85 98 100 1.3-4.3 2.1/3951=89, 2.1/3949=87, 3956/2.1=61, ~1753=52...(10) HB2 LEU 122 - QG1 VAL 119 far 7 99 8 - 3.8-6.4 HG LEU 96 - QG1 VAL 419 far 4 85 5 - 3.1-11.0 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 4.8-7.8 HB2 LEU 122 - QG1 VAL 419 far 0 99 0 - 6.9-14.5 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.4-11.4 HG2 ARG 103 - QG1 VAL 419 far 0 78 0 - 8.8-15.2 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 9.1-14.3 Violated in 3 structures by 0.02 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 4.87 A increased from 3.90 A): 1 out of 6 assignments used, quality = 0.97: HG12 ILE 100 + QG1 VAL 119 OK 97 100 100 97 2.5-4.9 3468/3951=68, 3469/3949=61, ~2730=44, 3945/3958=27...(8) HG12 ILE 100 - QG1 VAL 419 far 5 100 5 - 3.8-11.6 HB3 LEU 122 - QG1 VAL 119 far 5 99 5 - 4.7-7.2 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 7.1-13.3 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 7.2-10.7 HB3 LEU 122 - QG1 VAL 419 far 0 99 0 - 8.2-15.1 Violated in 1 structures by 0.00 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 4.78 A increased from 3.83 A): 4 out of 18 assignments used, quality = 0.94: HG LEU 122 + QG2 VAL 119 OK 58 87 68 99 3.7-6.3 4002/3.2=60, ~4006=53, 3988/3978=39, ~1882=36...(12) HB VAL 104 + QG2 VAL 119 OK 57 95 88 69 3.3-6.3 3589/1754=62, ~3946=13, 3930/6.2=7 HG LEU 118 + QG2 VAL 119 OK 44 87 53 97 3.7-6.0 3943/3.2=60, 4.8/3979=58, 3912/8191=42, 888/6.0=35...(9) QB ARG 123 + QG2 VAL 119 OK 35 81 45 97 3.1-6.3 2.3/4025=93, 5.5/3978=33, 4031/5.6=32 HB3 GLN 101 - QG2 VAL 119 far 12 100 13 - 4.8-9.2 HB2 LEU 93 - QG2 VAL 419 far 12 78 15 - 3.0-15.3 HG LEU 118 - QG2 VAL 419 far 4 87 5 - 4.1-11.2 HB3 GLN 101 - QG2 VAL 419 lone 3 100 38 8 2.6-14.3 4.5/3978=7 HB VAL 104 - QG2 VAL 419 far 0 95 0 - 6.0-11.7 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 6.0-12.0 HG LEU 122 - QG2 VAL 419 far 0 87 0 - 6.1-12.3 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 7.2-9.9 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.6-10.5 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 8.1-14.5 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.3-10.3 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 9.0-15.0 HB3 GLU 125 - QG2 VAL 419 far 0 89 0 - 9.1-16.9 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.54 A increased from 3.82 A): 1 out of 8 assignments used, quality = 0.76: HG LEU 96 + QG2 VAL 119 OK 76 85 90 100 1.6-5.4 2.1/1753=94, 2.1/1754=93, 3952/2.1=84, ~3951=67...(15) HB2 LEU 122 - QG2 VAL 119 far 17 99 18 - 4.0-6.3 HG LEU 96 - QG2 VAL 419 far 13 85 15 - 3.1-10.2 HG2 ARG 103 - QG2 VAL 119 far 6 78 8 - 4.2-8.7 HB2 LEU 122 - QG2 VAL 419 far 0 99 0 - 7.1-13.6 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 7.8-14.8 HG2 GLN 91 - QG2 VAL 419 far 0 89 0 - 8.7-15.1 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.1-11.8 Violated in 2 structures by 0.12 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.89: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.2-4.2 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=79...(13) HB2 ASP 120 - QG2 VAL 419 far 7 89 8 - 1.8-11.1 QB TYR 52 - QG2 VAL 419 far 5 100 5 - 2.8-8.7 QB TYR 52 - QG2 VAL 119 far 5 100 5 - 4.3-6.2 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 1.9-3.1 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 - 4.8-11.9 Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.84 A increased from 3.61 A): 2 out of 8 assignments used, quality = 0.96: HA ALA 116 + QG1 VAL 119 OK 94 98 98 98 1.7-3.9 3883=58, 624/807=43, 1759/2.1=42, 117/174=37...(13) HA ALA 115 + QG1 VAL 119 OK 36 81 53 84 1.6-5.0 3883=29, 8121/8239=21, 584/1312=20, 5.4/3883=19...(12) HD2 PRO 98 - QG1 VAL 419 far 2 87 3 - 4.0-14.9 HA ALA 115 - QG1 VAL 419 far 2 81 3 - 4.3-13.4 HA ALA 116 - QG1 VAL 419 far 0 98 0 - 5.0-9.5 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.4-9.7 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 7.5-9.8 HA LEU 89 - QG1 VAL 419 far 0 83 0 - 7.9-14.8 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 0 out of 8 assignments used, quality = 0.00: HA ALA 116 + HB VAL 119 far 10 98 10 - 3.0-5.5 HA ALA 115 + HB VAL 119 far 2 81 3 - 3.5-8.2 HD2 PRO 98 + HB VAL 419 far 0 87 0 - 4.7-17.2 HA ALA 115 + HB VAL 419 far 0 81 0 - 6.2-15.0 HA ALA 116 + HB VAL 419 far 0 98 0 - 6.3-10.3 HD2 PRO 98 + HB VAL 119 far 0 87 0 - 8.4-12.4 HA LEU 89 + HB VAL 419 far 0 83 0 - 9.0-17.9 HA LEU 89 + HB VAL 119 far 0 83 0 - 9.3-13.9 Violated in 20 structures by 1.14 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 2.9-4.0 616=99, 3995/4006=77, 1324/4002=71, 1326/1882=63...(14) HE21 GLN 101 - HA VAL 419 far 0 60 0 - 5.9-18.7 H LEU 122 - HA VAL 419 far 0 100 0 - 7.1-16.4 HE21 GLN 101 - HA VAL 119 far 0 60 0 - 8.4-11.0 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 2 assignments used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.6-2.9 3.0=100 H VAL 119 - HA VAL 419 far 0 100 0 - 5.8-14.3 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 - 5.4-14.4 H ALA 55 - HA VAL 119 far 0 100 0 - 9.9-14.3 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 = 0.25: HZ PHE 92 + HB VAL 119 OK 25 99 25 100 3.1-6.5 174/2.1=92, 181/2.1=91, ~3973=57, ~163=56...(10) HE22 GLN 59 - HB VAL 419 poor 6 90 30 21 3.4-14.8 3972/2.1=9, 3976/2.1=8, 627/4.0=4 HE22 GLN 59 - HB VAL 119 far 5 90 5 - 4.3-9.6 HE22 GLN 107 - HB VAL 119 far 2 100 3 - 5.1-9.6 QD PHE 92 - HB VAL 119 far 2 83 3 - 5.2-8.6 QD PHE 92 - HB VAL 419 far 0 83 0 - 6.1-12.5 HZ PHE 92 - HB VAL 419 far 0 99 0 - 7.0-11.5 Violated in 19 structures by 1.13 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...(10) H VAL 119 - HB VAL 419 far 2 100 3 - 3.7-12.5 Violated in 1 structures by 0.01 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.25 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.95: H ASP 120 + HB VAL 119 OK 95 95 100 100 2.4-4.3 4.3=98, 3981/2.1=80, 3970/2.1=79, 599/3967=65...(9) H ASP 120 - HB VAL 419 far 2 95 3 - 3.0-13.1 H ALA 55 - HB VAL 119 far 0 100 0 - 8.5-13.5 Violated in 1 structures by 0.00 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.2-3.0 1312=96, 3.0/3958=46, 3967/2.1=44, 3979/2.1=44...(18) H VAL 119 - QG1 VAL 419 far 2 99 3 - 2.8-11.7 H GLN 91 - QG1 VAL 419 far 0 99 0 - 7.2-15.9 H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.6-10.8 H GLY 128 - QG1 VAL 119 far 0 60 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.1-4.0 807=94, 806/2.1=72, 599/3969=67, 3.6/3958=63...(16) H ASP 120 - QG1 VAL 419 far 2 95 3 - 3.4-12.4 H ALA 55 - QG1 VAL 119 far 0 100 0 - 7.5-11.5 Violated in 1 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.78 A increased from 3.55 A): 2 out of 11 assignments used, quality = 0.95: HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 1.8-3.9 174=92, 181/2.1=64, 2.2/3973=62, 182/3951=41...(19) QD PHE 92 + QG1 VAL 119 OK 35 97 38 98 3.3-5.5 2.2/3973=62, 151=48, 3.8/174=47, 148/3951=36...(12) HE22 GLN 59 - QG1 VAL 119 far 17 99 18 - 3.3-8.4 HE22 GLN 59 - QG1 VAL 419 poor 15 99 38 41 1.8-13.6 8254/2139=13, 3966/2.1=9, 8260/2133=6, 3353/3319=5...(8) HE22 GLN 107 - QG1 VAL 119 far 5 99 5 - 4.1-6.6 H LEU 96 - QG1 VAL 119 far 5 63 8 - 4.2-6.1 H LEU 96 - QG1 VAL 419 far 3 63 5 - 3.4-12.3 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 5.8-10.0 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 5.8-10.3 HE22 GLN 107 - QG1 VAL 419 far 0 99 0 - 8.4-16.0 H PHE 50 - QG1 VAL 119 far 0 96 0 - 9.8-13.5 Violated in 2 structures by 0.03 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 4.06 A increased from 3.61 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 1.7-4.1 163=88, 2.2/174=78, 165/3951=60, 167/3949=51...(19) QE PHE 92 - QG1 VAL 419 far 0 99 0 - 4.9-9.2 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 6.9-12.2 HD2 HIS 51 - QG1 VAL 419 far 0 85 0 - 7.2-15.7 Violated in 1 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 1.9-3.3 238=94, 2.2/250=77, 3975/2.1=49, 240/1753=48...(13) QE TYR 52 - QG2 VAL 419 far 5 96 5 - 1.9-7.4 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 1.4-5.2 238/2.1=95, ~250=72, 239/3951=71, 109/3973=71...(9) QE TYR 52 - QG1 VAL 419 far 5 96 5 - 3.0-8.8 Violated in 1 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 4.97 A increased from 3.97 A): 5 out of 10 assignments used, quality = 0.98: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 2.5-5.0 181=89, 174/2.1=89, 2.2/3977=74, 168/2131=66...(19) HE22 GLN 59 + QG2 VAL 119 OK 43 99 53 82 3.8-6.5 855/7.4=27, 866/1758=23, 167/841=21, 8.9/2140=17...(11) QD PHE 92 + QG2 VAL 119 OK 34 97 35 100 4.4-7.1 151/2.1=89, 2.2/3977=74, 3.8/181=73, ~3973=65...(16) HE22 GLN 59 + QG2 VAL 419 OK 27 99 40 68 3.0-11.4 8254/2140=27, 3966/2.1=15, 8260/2131=11, 3972/2.1=10...(11) H LEU 96 + QG2 VAL 119 OK 23 63 38 96 3.5-6.5 4.9/1753=63, 4.9/1754=63, 4.9/3956=52, 3.0/1760=30...(7) H LEU 96 - QG2 VAL 419 poor 8 63 45 29 3.1-12.1 8254/2140=16, 8260/2131=8, 2162/2156=3, 164/841=3 QD PHE 92 - QG2 VAL 419 far 7 97 8 - 4.8-10.0 HZ PHE 92 - QG2 VAL 419 far 2 92 3 - 3.8-9.0 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 5.7-8.8 HE22 GLN 107 - QG2 VAL 419 far 0 99 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 5.06 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 2.4-5.3 2.2/181=94, 163/2.1=92, 3349/1753=75, 165/1754=71...(23) QE PHE 92 - QG2 VAL 419 far 17 100 18 - 3.4-8.4 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 5.9-14.2 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 6.2-11.0 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 6.7-12.6 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 7.1-10.0 Violated in 1 structures by 0.03 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.3-5.0 616/3.2=78, 1328/2.1=66, 594/806=66, 614/1761=57...(11) HE21 GLN 101 - QG2 VAL 419 poor 18 60 43 71 1.8-13.6 58/238=68, 163/841=2, 1194/2131=2, 1196/2140=2 H LEU 122 - QG2 VAL 419 far 5 100 5 - 5.0-11.8 HE21 GLN 101 - QG2 VAL 119 far 2 60 3 - 5.4-8.1 HE21 GLN 64 - QG2 VAL 419 far 0 100 0 - 9.3-14.7 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.6-3.6 1312/2.1=84, 3.9=82, 3967/2.1=69, 599/806=52...(21) H VAL 119 - QG2 VAL 419 far 5 100 5 - 2.9-10.3 H GLN 91 - QG2 VAL 419 far 0 89 0 - 7.8-16.3 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 1.4-3.0 806=95, 3970/2.1=69, 3968/2.1=61, 3.0/1761=56...(16) H ASP 120 - QG2 VAL 419 far 5 95 5 - 2.2-9.9 H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.0-9.3 H ALA 55 - QG2 VAL 419 far 0 100 0 - 7.9-14.3 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 9 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.6-2.9 2.5=100 H LEU 122 - QA GLY 421 far 0 100 0 - 5.8-15.9 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 6.1-21.7 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.2-9.4 H LEU 122 - QA GLY 106 far 0 70 0 - 8.0-12.3 HE21 GLN 101 - QA GLY 406 far 0 39 0 - 8.3-23.0 H LEU 122 - QA GLY 406 far 0 70 0 - 8.9-23.1 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 9.1-13.8 HE21 GLN 59 - QA GLY 406 far 0 33 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.3 2.5=100 H VAL 104 - QA GLY 421 far 0 99 0 - 4.7-20.4 H VAL 104 - QA GLY 106 far 0 69 0 - 4.9-6.1 H GLY 121 - QA GLY 421 far 0 99 0 - 6.6-14.2 H VAL 104 - QA GLY 121 far 0 99 0 - 7.6-10.0 H GLY 121 - QA GLY 406 far 0 69 0 - 7.7-23.1 H ALA 115 - QA GLY 121 far 0 71 0 - 8.7-10.6 H GLY 121 - QA GLY 106 far 0 69 0 - 9.1-13.3 H ALA 115 - QA GLY 106 far 0 43 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.7-2.9 2.9=100 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.9-14.1 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 2 assignments used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.1-3.6 3.6=100 H ARG 123 - HA LEU 422 far 0 98 0 - 9.4-19.1 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 2.2-2.9 1326=86, 1324/3.0=67, 1327/1.8=66, 3995/3.1=54...(16) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.5-3.7 4.0=99 H GLY 57 - HB3 LEU 122 far 0 73 0 - 8.9-15.5 HE21 GLN 101 - HB3 LEU 422 far 0 85 0 - 9.5-22.3 H LEU 122 - HB3 LEU 422 far 0 100 0 - 9.8-18.4 H GLY 57 - HB3 LEU 422 far 0 73 0 - 9.9-20.8 HE21 GLN 59 - HB3 LEU 422 far 0 78 0 - 10.0-19.0 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 1.7-3.0 1324=99, 1326/3.0=74, 3995/2.1=72, 3991/2.1=62...(16) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 7.4-13.3 HE21 GLN 101 - HG LEU 422 far 0 65 0 - 7.5-20.5 HE21 GLN 59 - HG LEU 422 far 0 57 0 - 8.0-16.7 H LEU 122 - HG LEU 422 far 0 100 0 - 8.1-17.1 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.46 A increased from 4.20 A): 1 out of 4 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.8-4.9 593/1324=77, 5.4=56, 3992/2.1=54, 1881/3.0=54...(18) H LEU 118 - HG LEU 122 far 0 100 0 - 5.7-6.9 H LEU 118 - HG LEU 422 far 0 100 0 - 7.1-19.2 H ARG 123 - HG LEU 422 far 0 60 0 - 9.3-18.3 Violated in 1 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 - 7.8-15.2 H ALA 115 + HG LEU 122 far 0 95 0 - 8.9-11.7 H GLY 128 + HG LEU 422 far 0 99 0 - 9.0-27.5 Violated in 20 structures by 4.78 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 2.0-4.2 1324/2.1=95, 2.9/565=84, 3995/2.1=81, 1326/3.1=80...(21) H LEU 122 - QD2 LEU 422 far 0 100 0 - 5.8-15.6 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 6.1-13.1 HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 6.7-16.4 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 7.3-15.8 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.7-12.3 H PHE 47 - QD2 LEU 86 far 0 78 0 - 7.9-12.6 Violated in 2 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.73 A increased from 4.21 A): 1 out of 9 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 1.8-4.8 3.6/565=87, 3989/2.1=81, 5.1=80, 593/3991=66...(18) H GLN 82 - QD2 LEU 86 poor 14 65 48 47 3.9-6.3 6.3/2975=19, 1057/7.9=19, 3042/6.2=10, 8.5/2998=6 H GLN 82 - QD2 LEU 386 far 6 65 10 - 3.8-13.4 H LEU 118 - QD2 LEU 122 far 0 100 0 - 5.6-7.4 H LEU 118 - QD2 LEU 422 far 0 100 0 - 6.4-17.5 H GLU 114 - QD2 LEU 386 far 0 77 0 - 6.6-16.8 H ARG 123 - QD2 LEU 422 far 0 60 0 - 7.6-17.0 H ALA 43 - QD2 LEU 86 far 0 48 0 - 8.3-14.1 H GLU 114 - QD2 LEU 122 far 0 100 0 - 9.4-12.4 Violated in 1 structures by 0.00 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.88: H ARG 103 + QD1 LEU 122 OK 88 99 93 96 3.2-4.8 3560/4007=45, 486/726=29, 3566/3556=29, 3568/3543=27...(15) H ILE 100 - QD1 LEU 122 poor 16 100 25 66 4.1-6.7 3.0/4005=53, 3560/4007=10, ~425=9, ~423=5...(6) H ILE 100 - QD1 LEU 422 far 5 100 5 - 2.7-14.3 H ARG 103 - QD1 LEU 422 far 0 99 0 - 6.6-17.7 Violated in 5 structures by 0.23 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 3.0-3.6 1324/2.1=81, 1326/4014=72, 3991/2.1=53, 1327/4013=49...(17) H LEU 122 - QD1 LEU 422 far 0 97 0 - 7.3-15.3 Violated in 3 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 - 5.3-13.4 H ALA 115 + QD1 LEU 122 far 0 95 0 - 6.3-10.7 H ALA 115 + QD1 LEU 422 far 0 95 0 - 8.2-17.1 H GLY 128 + QD1 LEU 422 far 0 99 0 - 9.3-23.5 Violated in 20 structures by 3.05 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 5.2-7.3 H LEU 68 + QD2 LEU 86 far 0 60 0 - 7.9-10.9 H SER 79 + QD2 LEU 386 far 0 100 0 - 8.0-14.6 H LEU 68 + QD2 LEU 386 far 0 60 0 - 8.2-14.8 Violated in 20 structures by 2.17 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 422 far 0 100 0 - 4.1-17.3 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 4.7-8.9 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 far 14 81 18 - 2.3-7.0 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.5-12.8 HG2 ARG 103 - HB3 LEU 422 far 0 81 0 - 8.4-21.0 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 9 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 30 65 58 80 1.8-5.8 4015/4013=20, 4011/3.1=20, ~4008=15, ~4007=15...(16) HB3 GLU 125 - HB3 LEU 122 far 15 99 15 - 2.6-7.3 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.2-9.4 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 6.9-9.7 HB3 GLN 101 - HB3 LEU 422 far 0 99 0 - 7.7-22.4 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.4-12.6 HG LEU 118 - HB3 LEU 422 far 0 98 0 - 10.0-19.9 HB3 ARG 103 - HB3 LEU 422 far 0 65 0 - 10.0-21.0 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.6 3.0=100 HG12 ILE 100 - HA LEU 422 far 0 100 0 - 5.8-19.0 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.40 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 119 + HG LEU 122 OK 97 100 98 100 1.8-4.7 4006/2.1=92, 616/1324=67, 1882/3.0=62, 1879/3.0=45...(10) HA VAL 119 - HG LEU 422 far 0 100 0 - 8.4-15.0 Violated in 4 structures by 0.06 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 = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.8-4.9 2.5/1324=97, 3607=79, ~3995=60, ~3991=54...(19) QA GLY 121 - HG LEU 422 far 4 78 5 - 4.9-17.1 QA GLY 106 - HG LEU 122 far 0 100 0 - 6.0-11.3 QA GLY 127 - HG LEU 122 far 0 95 0 - 6.1-13.1 HA ALA 115 - HG LEU 122 far 0 87 0 - 6.1-9.4 HA GLN 105 - HG LEU 122 far 0 85 0 - 8.7-11.9 HA GLN 105 - HG LEU 422 far 0 85 0 - 8.8-22.8 QA GLY 127 - HG LEU 422 far 0 95 0 - 9.5-23.7 HA ALA 115 - HG LEU 422 far 0 87 0 - 9.7-18.5 HA GLN 59 - HG LEU 122 far 0 100 0 - 9.7-15.1 Violated in 3 structures by 0.04 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 5.01 A increased from 4.46 A): 1 out of 6 assignments used, quality = 0.89: HA LEU 118 + HG LEU 122 OK 89 100 95 94 3.3-5.0 3.0/4017=64, 5.3/4002=49, 619/1318=48, 528=24...(6) HA ARG 103 - HG LEU 122 far 5 96 5 - 5.6-8.7 HA LEU 118 - HG LEU 422 far 2 100 3 - 5.4-19.5 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 7.0-14.6 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 7.1-17.2 HA ARG 103 - HG LEU 422 far 0 96 0 - 9.6-21.5 Violated in 3 structures by 0.08 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 4.28 A increased from 3.81 A): 2 out of 10 assignments used, quality = 0.82: HA ILE 100 + QD1 LEU 122 OK 75 96 98 81 1.8-4.4 3551/4007=27, 3496/3994=19, 425=18, 425/2.1=15...(14) QA GLY 121 + QD1 LEU 122 OK 25 78 33 100 4.5-5.4 2.5/3995=82, ~1324=58, 5.2/4014=49, ~3988=48...(21) HA ILE 100 - QD1 LEU 422 far 2 96 3 - 4.7-15.2 QA GLY 121 - QD1 LEU 422 far 2 78 3 - 4.9-15.5 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.4-8.2 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.3-12.1 HA GLN 105 - QD1 LEU 422 far 0 71 0 - 8.6-20.1 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.5-13.4 HB3 SER 111 - QD1 LEU 122 far 0 100 0 - 9.8-14.3 HA GLN 91 - QD1 LEU 422 far 0 60 0 - 9.9-19.9 Violated in 1 structures by 0.01 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.86: HA VAL 119 + QD1 LEU 122 OK 86 100 95 91 1.7-3.0 4002/2.1=43, 1882/3.1=35, 616/3995=34, 1879/4013=23...(10) HA VAL 119 - QD1 LEU 422 far 0 100 0 - 7.9-13.9 Violated in 2 structures by 0.10 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 1.7-4.1 4008/2.1=72, 3546=28, 3.3/3556=25, 3.3/3543=24...(23) HD3 PRO 97 - QD1 LEU 422 far 2 100 3 - 3.9-14.3 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 5.2-9.5 HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.5-8.7 QD ARG 103 - QD1 LEU 422 far 0 100 0 - 6.9-15.5 QD ARG 124 - QD1 LEU 422 far 0 87 0 - 7.0-18.4 Violated in 3 structures by 0.03 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 = 0.91: QD ARG 103 + QD2 LEU 122 OK 91 100 95 96 1.8-4.1 4007/2.1=65, 3.3/4011=22, 3546=22, 2.5/4012=22...(18) HA LEU 73 - QD2 LEU 86 far 9 72 13 - 3.4-7.6 QD ARG 124 - QD2 LEU 122 far 7 71 10 - 3.0-7.6 HD3 PRO 97 - QD2 LEU 422 far 0 97 0 - 4.6-14.7 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 4.7-10.8 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 5.0-15.5 QD ARG 124 - QD2 LEU 422 far 0 71 0 - 5.5-18.4 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 5.6-11.4 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 6.6-10.7 QD ARG 103 - QD2 LEU 422 far 0 100 0 - 6.9-14.6 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 8.5-15.2 HA LEU 73 - QD2 LEU 386 far 0 72 0 - 8.7-12.2 HB2 PHE 47 - QD2 LEU 386 far 0 44 0 - 9.8-14.0 HB2 PHE 50 - QD2 LEU 86 far 0 69 0 - 9.8-14.6 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.8-14.3 Violated in 3 structures by 0.14 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 13 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 1.9-2.5 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 poor 12 34 35 - 1.8-6.8 QG ARG 66 - QD2 LEU 386 far 2 66 3 - 3.7-12.7 HG12 ILE 100 - QD2 LEU 422 far 0 100 0 - 4.1-14.9 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 4.1-8.3 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 6.2-8.7 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 7.1-9.2 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 7.6-14.9 HB3 LEU 122 - QD2 LEU 422 far 0 99 0 - 7.7-16.6 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 7.8-12.5 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 9.8-11.9 QB ALA 63 - QD2 LEU 122 far 0 65 0 - 10.0-16.1 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 25 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 46 83 70 79 1.7-5.0 3.3/4008=24, 4015/2.1=18, 3556=13, 1.8/3543=13...(16) HB3 GLU 125 - QD2 LEU 122 far 7 100 8 - 2.9-6.7 HB VAL 104 - QD2 LEU 122 far 2 60 3 - 3.1-7.6 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 3.5-14.2 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 4.5-7.4 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 5.2-8.3 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 5.6-13.7 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 5.9-9.9 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 6.1-17.5 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 6.3-16.7 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 6.5-8.9 HG LEU 118 - QD2 LEU 422 far 0 100 0 - 6.7-17.4 HG LEU 122 - QD2 LEU 422 far 0 100 0 - 6.7-15.9 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.8-9.3 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.9-9.3 HB2 LEU 65 - QD2 LEU 386 far 0 73 0 - 6.9-12.9 HB3 ARG 103 - QD2 LEU 422 far 0 83 0 - 7.5-16.8 HB2 LEU 93 - QD2 LEU 422 far 0 99 0 - 7.9-19.9 HB3 GLU 125 - QD2 LEU 422 far 0 100 0 - 8.4-18.6 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.9-13.4 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 9.1-12.9 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.2-13.2 HB VAL 104 - QD2 LEU 422 far 0 60 0 - 9.4-16.4 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.6-12.0 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 14 assignments used, quality = 0.97: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.0-3.2 3.1=100 HG2 ARG 103 + QD2 LEU 122 OK 38 65 65 90 2.2-5.7 2.5/4008=44, ~4007=24, 2.9/4011=19, 3555=14...(16) HB2 LYS 80 - QD2 LEU 386 far 3 69 5 - 3.4-14.1 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 4.1-11.4 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 5.4-8.4 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.5-10.7 HG2 ARG 103 - QD2 LEU 422 far 0 65 0 - 5.9-16.1 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 5.9-8.7 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 6.1-10.4 HB2 LEU 122 - QD2 LEU 422 far 0 96 0 - 6.4-17.0 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 7.7-11.6 HG LEU 96 - QD2 LEU 422 far 0 93 0 - 8.2-14.3 HB3 PRO 109 - QD2 LEU 386 far 0 46 0 - 8.3-18.9 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.1-2.8 3.1=88, 1.8/4014=78, 1327/3995=28, ~565=20...(14) HG12 ILE 100 - QD1 LEU 422 far 5 99 5 - 3.1-14.3 HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 4.0-6.6 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.5-8.8 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 7.1-14.4 HB3 LEU 122 - QD1 LEU 422 far 0 100 0 - 9.5-16.2 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 7 assignments used, quality = 0.81: HB2 LEU 122 + QD1 LEU 122 OK 81 85 100 95 1.9-2.4 3.1=58, 1.8/4013=52, 1326/3995=27, 570/2.1=19...(15) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.9-8.7 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 6.1-10.9 HG LEU 96 - QD1 LEU 422 far 0 99 0 - 7.7-13.6 HB2 LEU 122 - QD1 LEU 422 far 0 85 0 - 8.0-16.5 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 8.4-11.1 HB3 PRO 109 - QD1 LEU 422 far 0 85 0 - 8.9-19.0 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 15 assignments used, quality = 0.99: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD1 LEU 122 OK 41 65 85 73 1.5-3.8 3.3/4007=18, 4011/2.1=14, 1.8/3543=13, 4.0/3994=10...(18) HB VAL 104 - QD1 LEU 122 poor 7 78 38 23 1.8-5.3 456=9, 3.0/452=9, 728/726=7 HB3 GLU 125 - QD1 LEU 122 far 2 99 3 - 2.6-8.5 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 3.6-7.1 HG LEU 118 - QD1 LEU 422 far 0 98 0 - 5.8-16.3 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.9-8.5 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 6.1-16.6 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 6.5-19.3 HB3 ARG 103 - QD1 LEU 422 far 0 65 0 - 7.0-17.5 HG LEU 122 - QD1 LEU 422 far 0 98 0 - 7.9-15.0 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.9-11.7 HB VAL 104 - QD1 LEU 422 far 0 78 0 - 7.9-16.0 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 8.9-17.7 HB3 GLU 113 - QD1 LEU 422 far 0 71 0 - 9.4-17.4 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.0 3.0=100 HG12 ILE 100 - HG LEU 422 far 5 99 5 - 2.7-15.6 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 4.4-8.7 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 6.8-11.0 HB2 LEU 96 - HG LEU 422 far 0 71 0 - 8.3-17.9 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 5.24 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.69: HB3 LEU 118 + HG LEU 122 OK 69 76 100 91 3.9-5.2 3.0/4004=73, 6.0/4002=46, 3909/1318=16, 540=16 QB ALA 102 - HG LEU 422 lone 0 100 25 1 5.0-19.1 QB ALA 102 - HG LEU 122 far 0 100 0 - 7.3-9.6 QB ALA 55 - HG LEU 422 far 0 97 0 - 8.0-20.2 HB3 LEU 118 - HG LEU 422 far 0 76 0 - 8.3-18.9 Violated in 2 structures by 0.03 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 - HG LEU 422 far 5 97 5 - 1.6-11.1 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 3.5-7.9 QQG VAL 104 - HG LEU 122 far 0 100 0 - 3.7-5.9 QQG VAL 104 - HG LEU 422 far 0 100 0 - 6.4-13.8 QD2 LEU 122 - HG LEU 422 far 0 100 0 - 6.7-15.9 QD1 LEU 122 - HG LEU 422 far 0 100 0 - 7.9-15.0 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 1.9-2.5 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.1-2.8 3.1=100 QD1 ILE 100 - HB3 LEU 422 far 2 89 3 - 3.8-12.3 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 3.9-8.2 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.9-6.5 QD2 LEU 122 - HB3 LEU 422 far 0 100 0 - 7.7-16.6 QQG VAL 104 - HB3 LEU 422 far 0 98 0 - 8.4-15.7 QD1 LEU 122 - HB3 LEU 422 far 0 99 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.66 A increased from 4.38 A): 3 out of 10 assignments used, quality = 0.89: QD2 LEU 122 + HA ARG 123 OK 64 99 65 100 2.1-5.9 3079/3.6=61, 564/5.4=53, 3992/3.0=51, 934=46...(18) QG2 ILE 100 + HA ARG 123 OK 54 71 100 76 1.7-4.8 4039/2.5=41, 625/3.7=17, 1675/6.4=16, 1676/3.6=16...(8) QD1 LEU 122 + HA ARG 123 OK 32 99 33 100 4.6-6.1 2.1/934=47, ~3989=44, 4014/6.2=42, 4013/6.2=40...(19) QD1 ILE 100 - HA ARG 123 poor 20 100 20 - 3.7-7.4 QD1 ILE 100 - HA ARG 423 far 5 100 5 - 4.6-12.2 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.2-8.5 QD2 LEU 122 - HA ARG 423 far 0 99 0 - 6.5-16.8 QG2 ILE 100 - HA ARG 423 far 0 71 0 - 6.7-12.8 QQG VAL 104 - HA ARG 423 far 0 100 0 - 7.8-15.9 QD1 LEU 122 - HA ARG 423 far 0 99 0 - 8.2-16.1 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 103 - QD ARG 123 far 2 98 3 - 3.3-10.5 HG3 ARG 123 - QD ARG 423 far 0 100 0 - 5.2-13.7 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 6.1-18.7 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB ILE 100 - QD ARG 123 far 7 97 8 - 2.8-7.5 HG2 ARG 123 - QD ARG 423 far 0 100 0 - 3.9-14.5 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 4.1-11.8 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.2-7.7 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.5-8.1 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 5.9-20.1 HB2 LEU 122 - QD ARG 423 far 0 78 0 - 6.5-16.0 HB ILE 100 - QD ARG 423 far 0 97 0 - 6.8-14.5 HB3 ARG 124 - QD ARG 423 far 0 65 0 - 8.9-18.8 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 14 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.6 2.3=100 HB3 GLN 101 - QD ARG 423 far 4 78 5 - 2.0-19.0 HB3 PRO 98 - QD ARG 423 lone 0 90 38 0 1.9-20.0 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 4.2-10.6 QB ARG 123 - QD ARG 423 far 0 100 0 - 4.9-13.5 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 5.9-13.7 HB VAL 104 - QD ARG 123 far 0 99 0 - 6.4-10.2 HG LEU 93 - QD ARG 423 far 0 73 0 - 6.5-19.8 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 6.6-18.8 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 6.7-10.8 HB VAL 104 - QD ARG 423 far 0 99 0 - 7.0-17.1 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 7.1-13.1 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 7.3-15.7 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 7.5-14.1 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 = 0.48: QG2 VAL 119 + QD ARG 123 OK 48 99 60 80 2.2-4.4 1761/4027=40, 1756=32, 238/4040=26, 806/4042=23...(6) QG2 VAL 119 - QD ARG 423 far 0 99 0 - 4.9-10.4 Violated in 18 structures by 0.84 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 5.25 A increased from 4.20 A): 3 out of 8 assignments used, quality = 0.99: QD1 ILE 100 + QD ARG 123 OK 94 97 98 100 1.7-5.7 2729=97, 3485/4040=53, ~4039=32, ~625=19...(9) QD2 LEU 122 + QD ARG 123 OK 64 100 65 99 2.2-7.6 5.1/612=54, 564/6.4=50, 934/4.4=44, 3079/5.8=41...(12) QD1 LEU 122 + QD ARG 123 OK 41 100 43 98 4.4-6.9 5.1/612=54, 4014/7.6=33, 4013/7.6=32, 7.7=32...(15) QD1 ILE 100 - QD ARG 423 far 14 97 15 - 4.1-10.3 QQG VAL 104 - QD ARG 423 far 5 100 5 - 4.6-13.4 QQG VAL 104 - QD ARG 123 far 5 100 5 - 5.8-7.3 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 6.6-15.1 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 6.8-14.1 Violated in 1 structures by 0.01 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.92: HA ASP 120 + QD ARG 123 OK 92 98 100 94 1.6-3.4 4035/2.5=43, 4032/2.5=42, 1761/4025=40, 4031/2.3=38...(7) HA ASP 120 - QD ARG 423 far 2 98 3 - 3.9-13.7 HA GLU 125 - QD ARG 123 far 0 89 0 - 6.0-10.2 HA GLU 125 - QD ARG 423 far 0 89 0 - 9.3-19.8 Violated in 2 structures by 0.00 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: HB VAL 119 - QD ARG 123 far 17 99 18 - 3.9-7.2 QG GLU 54 - QD ARG 123 poor 15 100 48 32 2.4-6.5 2190/4040=30, 4.4/4042=3 HG2 PRO 97 - QD ARG 123 poor 10 81 43 29 3.0-8.9 3429/4040=19, 2726/2729=12 QG GLU 54 - QD ARG 423 far 5 100 5 - 1.8-11.9 HG2 PRO 58 - QD ARG 123 far 0 100 0 - 4.9-7.1 HG2 PRO 58 - QD ARG 423 far 0 100 0 - 5.6-10.9 HB VAL 119 - QD ARG 423 far 0 99 0 - 5.8-14.1 HG2 PRO 97 - QD ARG 423 far 0 81 0 - 6.2-14.2 Violated in 9 structures by 0.09 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.6 2.3=100 QD ARG 123 - QB ARG 423 far 0 100 0 - 4.9-13.5 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.67 A increased from 4.15 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 120 + QB ARG 123 OK 100 100 100 100 2.7-4.8 4027/2.3=82, 4035/2.5=77, 4032/2.5=71, 610/3.4=61...(8) HA GLU 125 - QB ARG 123 far 2 60 3 - 3.8-8.2 HA ASP 120 - QB ARG 423 far 0 100 0 - 6.0-15.6 Violated in 1 structures by 0.01 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.60 A increased from 4.33 A): 1 out of 7 assignments used, quality = 0.97: HA ASP 120 + HG3 ARG 123 OK 97 100 98 100 2.0-4.7 4027/2.5=86, 4035/1.8=84, 4031/2.5=67, 610/4043=50...(7) HA GLU 125 - HG3 ARG 103 far 7 72 10 - 4.6-12.0 HA ASP 120 - HG3 ARG 103 far 2 98 3 - 4.9-11.6 HA ASP 120 - HG3 ARG 423 far 0 100 0 - 6.3-14.9 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.5-10.4 HA GLU 125 - HG3 ARG 403 far 0 72 0 - 7.7-23.7 HA ASP 120 - HG3 ARG 403 far 0 98 0 - 7.7-20.3 Violated in 1 structures by 0.03 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 10 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.2-3.9 1232=100, 3.0/4043=47, ~4044=30, ~3565=30...(11) HA ARG 123 - HG3 ARG 103 poor 20 98 20 - 2.5-8.5 HA LEU 122 - HG3 ARG 123 far 2 87 3 - 3.9-7.3 HA LEU 122 - HG3 ARG 103 far 0 83 0 - 4.3-9.0 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.6-10.6 HA ARG 123 - HG3 ARG 423 far 0 100 0 - 6.7-18.7 HA GLN 107 - HG3 ARG 403 far 0 98 0 - 7.8-27.6 HA LEU 122 - HG3 ARG 423 far 0 87 0 - 7.9-19.4 HA LEU 122 - HG3 ARG 403 far 0 83 0 - 8.6-21.5 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.4-13.6 Violated in 3 structures by 0.02 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.91 A increased from 3.47 A): 1 out of 15 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.8 3.7=100 HA ARG 123 - HG2 ARG 103 far 14 96 15 - 3.8-10.2 HA LEU 122 - HG2 ARG 123 far 2 87 3 - 4.1-6.7 HA LEU 122 - HG2 ARG 103 far 0 80 0 - 4.5-9.3 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 6.1-11.3 HA LEU 122 - HG2 ARG 423 far 0 87 0 - 6.4-18.5 HA PRO 75 - HG LEU 386 far 0 67 0 - 6.5-18.0 HB2 SER 111 - HG LEU 386 far 0 71 0 - 6.6-20.6 HA ARG 123 - HG2 ARG 423 far 0 100 0 - 7.8-18.2 HA LEU 122 - HG2 ARG 403 far 0 80 0 - 8.0-23.2 HB2 SER 111 - HG LEU 86 far 0 71 0 - 9.1-13.6 HA GLN 107 - HG2 ARG 403 far 0 97 0 - 9.2-26.9 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 9.4-13.8 HA ARG 123 - HG2 ARG 403 far 0 96 0 - 9.4-22.3 HA PRO 75 - HG LEU 86 far 0 67 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.9-4.3 4027/2.5=74, 4032/1.8=69, 4031/2.5=61, 610/4044=44...(7) HA GLU 125 - HG2 ARG 103 far 5 54 10 - 4.4-13.3 HA ASP 120 - HG2 ARG 103 far 2 96 3 - 4.2-13.0 HA ASP 120 - HG2 ARG 423 far 0 100 0 - 6.1-15.4 HA GLU 125 - HG2 ARG 403 far 0 54 0 - 6.2-24.2 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.6-10.6 HA ASP 120 - HG2 ARG 403 far 0 96 0 - 8.1-21.8 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.69 A increased from 3.28 A): 5 out of 20 assignments used, quality = 0.99: QD1 LEU 122 + HG3 ARG 103 OK 85 97 90 98 2.0-4.3 4007/2.5=57, ~4008=35, 3556/2.9=25, 3543/2.9=25...(21) QD2 LEU 122 + HG3 ARG 103 OK 69 96 75 96 1.9-4.6 4008/2.5=59, ~4007=34, 4012/1.8=24, 4011/2.9=23...(17) QD2 LEU 122 + HG3 ARG 123 OK 46 99 53 88 1.9-7.1 934/3.7=30, 5.1/4043=29, 3079/5.3=24, 4039/2.5=20...(14) QG2 ILE 100 + HG3 ARG 123 OK 45 71 85 75 1.7-6.5 4039/2.5=27, ~2729=26, 625/1.8=19, 4021/1232=13...(10) QG2 ILE 100 + HG3 ARG 103 OK 22 67 40 83 2.8-5.8 3.2/3549=37, ~3548=27, ~3455=20, ~3461=15...(11) QD1 ILE 100 - HG3 ARG 123 far 15 100 15 - 2.5-6.5 QQG VAL 104 - HG3 ARG 103 far 12 98 13 - 3.0-6.0 QD1 ILE 100 - HG3 ARG 423 far 2 100 3 - 3.9-11.1 QD1 LEU 122 - HG3 ARG 123 far 2 99 3 - 3.8-7.6 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 4.4-7.3 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 5.7-12.0 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 5.7-14.8 QD2 LEU 122 - HG3 ARG 403 far 0 96 0 - 5.8-17.5 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.8-8.7 QD1 LEU 122 - HG3 ARG 403 far 0 97 0 - 6.3-17.8 QD2 LEU 122 - HG3 ARG 423 far 0 99 0 - 7.6-16.1 QG2 ILE 100 - HG3 ARG 403 far 0 67 0 - 8.1-15.4 QD1 ILE 100 - HG3 ARG 403 far 0 97 0 - 8.3-13.9 QD1 LEU 122 - HG3 ARG 423 far 0 99 0 - 8.7-15.2 QQG VAL 104 - HG3 ARG 403 far 0 98 0 - 8.7-16.6 Violated in 2 structures by 0.05 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 18 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 far 7 74 10 - 2.4-7.6 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 3.2-8.6 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 3.6-6.5 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 4.0-13.9 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 4.1-7.7 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 4.3-10.7 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 4.4-8.3 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 5.6-13.3 HG2 ARG 123 - HG3 ARG 423 far 0 100 0 - 5.9-16.7 HB2 LEU 122 - HG3 ARG 403 far 0 74 0 - 7.6-21.8 HB ILE 100 - HG3 ARG 423 far 0 97 0 - 7.6-15.6 HG2 ARG 103 - HG3 ARG 423 far 0 99 0 - 8.0-21.5 HG2 ARG 123 - HG3 ARG 403 far 0 98 0 - 8.4-20.6 HB3 ARG 124 - HG3 ARG 403 far 0 61 0 - 8.7-24.6 HB2 LEU 122 - HG3 ARG 423 far 0 78 0 - 8.8-18.1 HB3 ARG 124 - HG3 ARG 423 far 0 65 0 - 9.9-22.3 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 4 out of 22 assignments used, quality = 0.90: 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 45 97 55 86 2.2-5.7 4008/2.5=41, ~4007=22, 4011/2.9=17, 4036/1.8=13...(14) QD2 LEU 122 + HG2 ARG 123 OK 30 100 45 66 1.7-7.6 934/3.7=21, 5.1/4044=19, 3079/5.3=14, 4039/2.5=11...(10) QD1 LEU 122 + HG2 ARG 103 OK 22 97 25 91 1.8-4.8 4007/2.5=38, 3994/235=23, ~4008=22, 4015/2.9=17...(18) QD1 ILE 100 - HG2 ARG 123 far 5 97 5 - 3.2-6.7 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.0-5.9 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.1-7.1 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 4.2-7.9 QD2 LEU 86 - HG LEU 386 far 0 67 0 - 4.4-13.7 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 5.3-11.7 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.4-8.3 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 5.5-15.0 QD2 LEU 122 - HG2 ARG 403 far 0 97 0 - 5.9-16.1 QD1 LEU 122 - HG2 ARG 403 far 0 97 0 - 5.9-16.9 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 6.5-9.8 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 7.5-15.5 QD2 LEU 122 - HG2 ARG 423 far 0 100 0 - 7.9-16.3 QD1 ILE 100 - HG2 ARG 403 far 0 91 0 - 7.9-14.7 QQG VAL 104 - HG2 ARG 403 far 0 96 0 - 8.7-16.1 QG2 VAL 77 - HG LEU 386 far 0 75 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 4.18 A increased from 3.34 A): 2 out of 12 assignments used, quality = 0.88: QG2 ILE 100 + QB ARG 123 OK 74 95 90 87 2.0-5.4 ~2729=37, 625/2.5=25, 3554/2.5=21, 1675/5.5=21...(13) QD2 LEU 122 + QB ARG 123 OK 55 85 65 99 2.4-6.2 3079/4.0=49, 934/2.5=41, 5.9=36, 3992/3.4=33...(22) QD1 ILE 100 - QB ARG 123 far 10 99 10 - 4.2-6.7 QD1 LEU 122 - QB ARG 123 far 4 87 5 - 4.3-6.6 QD1 ILE 100 - QB ARG 423 far 2 99 3 - 4.4-11.8 QQG VAL 104 - QB ARG 423 far 0 92 0 - 5.5-14.8 QQG VAL 104 - QB ARG 123 far 0 92 0 - 5.8-8.3 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 6.4-12.6 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 6.9-16.2 QD1 LEU 122 - QB ARG 423 far 0 87 0 - 7.5-15.4 QD2 LEU 118 - QB ARG 423 far 0 63 0 - 8.1-16.6 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.3-9.8 Violated in 1 structures by 0.06 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 = 0.81: QE TYR 52 + QD ARG 123 OK 81 99 83 99 3.1-5.7 238/4025=90, 3485/2729=82, 2190/4028=46, 3429/4028=18 QE TYR 52 - QD ARG 423 far 7 99 8 - 2.3-10.0 Violated in 14 structures by 0.38 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 2.6-4.5 4044/2.5=81, 4043/2.5=80, 612=75, 1300/2.3=49...(15) H ARG 123 - QD ARG 423 far 0 76 0 - 5.9-15.5 H LEU 118 - QD ARG 423 far 0 99 0 - 7.4-15.0 H LEU 118 - QD ARG 123 far 0 99 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.9-5.9 3.0/4027=96, 806/4025=88, ~4035=58, ~4031=56...(7) H ALA 55 - QD ARG 123 poor 10 97 23 46 5.0-9.0 4.4/4028=45 H ASP 120 - QD ARG 423 far 5 100 5 - 5.0-13.5 H ALA 55 - QD ARG 423 far 2 97 3 - 5.9-14.7 Violated in 5 structures by 0.05 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 2.0-4.5 4044/1.8=78, 3.0/1232=69, 5.0=52, 1300/2.5=52...(15) H ARG 123 - HG3 ARG 103 far 13 88 15 - 2.4-9.6 H LEU 118 - HG3 ARG 123 far 0 93 0 - 7.9-11.2 H LEU 118 - HG3 ARG 103 far 0 89 0 - 7.9-11.4 H LEU 118 - HG3 ARG 423 far 0 93 0 - 8.2-16.6 H LEU 118 - HG3 ARG 403 far 0 89 0 - 8.3-20.6 H ARG 123 - HG3 ARG 423 far 0 92 0 - 8.5-17.1 H ARG 123 - HG3 ARG 403 far 0 88 0 - 8.8-21.6 Violated in 3 structures by 0.05 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 9 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.9-4.1 4043/1.8=73, 1301=55, 1300/2.5=51, 4041/2.5=49...(16) H ARG 123 - HG2 ARG 103 far 15 86 18 - 2.2-10.3 H ARG 123 - HG2 ARG 423 far 0 92 0 - 7.4-17.9 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.7-12.0 H LEU 118 - HG2 ARG 403 far 0 87 0 - 8.0-20.6 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.0-10.5 H LEU 118 - HG2 ARG 423 far 0 93 0 - 8.1-17.4 H ARG 123 - HG2 ARG 403 far 0 86 0 - 8.9-23.2 H GLU 114 - HG LEU 386 far 0 85 0 - 9.4-21.8 Violated in 4 structures by 0.02 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 123 - HA ARG 423 far 0 100 0 - 8.6-18.4 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 2.3-3.5 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 2.1-3.3 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 8.1-9.9 H ARG 123 - QB ARG 423 far 0 99 0 - 8.2-16.2 H ALA 61 - QB ARG 123 far 0 81 0 - 9.1-13.7 H LEU 118 - QB ARG 423 far 0 76 0 - 9.4-16.6 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.0=100 QD ARG 103 - HB3 ARG 124 far 13 89 15 - 2.2-11.7 QD ARG 103 - HB3 ARG 424 far 0 89 0 - 7.0-22.8 QD ARG 124 - HB3 ARG 424 far 0 99 0 - 9.2-23.4 HD3 PRO 97 - HB3 ARG 124 far 0 98 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 4 assignments used, quality = 0.94: HB2 ARG 124 + QD ARG 124 OK 94 99 100 95 2.0-2.8 3.0=77, 1.8/4052=62, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 5.1-13.7 HB3 ARG 103 - QD ARG 424 far 0 71 0 - 7.6-23.0 HB2 ARG 124 - QD ARG 424 far 0 99 0 - 7.7-24.1 Violated in 2 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 6 assignments used, quality = 0.98: HB3 ARG 124 + QD ARG 124 OK 98 100 100 98 2.0-2.9 3.0=86, 1.8/4051=70, 3.0/1247=26, ~573=18...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 4.8-8.6 HG2 ARG 123 - QD ARG 424 far 0 78 0 - 7.9-20.6 HB ILE 100 - QD ARG 124 far 0 92 0 - 9.0-12.0 HB3 ARG 124 - QD ARG 424 far 0 100 0 - 9.2-23.4 HB3 GLU 53 - QD ARG 124 far 0 98 0 - 9.9-19.6 Violated in 1 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 124 - QD ARG 424 far 0 100 0 - 7.4-21.3 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 2 78 3 - 2.9-8.0 HB ILE 100 - QG ARG 124 far 0 92 0 - 7.5-11.1 HG2 ARG 123 - QG ARG 424 far 0 78 0 - 7.5-21.3 HB3 GLU 53 - QG ARG 124 far 0 98 0 - 8.8-17.9 HB3 ARG 124 - QG ARG 424 far 0 100 0 - 9.6-23.7 HB ILE 100 - QG ARG 424 far 0 92 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 5 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.1-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 5.8-12.9 HB3 ARG 103 - QG ARG 424 far 0 71 0 - 8.0-21.3 HB2 ARG 124 - QG ARG 424 far 0 99 0 - 8.2-24.2 HG LEU 96 - QG ARG 424 far 0 89 0 - 10.0-20.7 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 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 GLY 121 - HA ARG 124 far 0 73 0 - 7.6-9.9 H VAL 104 - HA ARG 124 far 0 73 0 - 7.9-13.2 H GLY 121 - HA ARG 424 far 0 73 0 - 7.9-20.1 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 8 45 18 - 3.5-10.1 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.2-11.0 H ARG 108 - HB3 ARG 403 far 0 32 0 - 9.0-28.0 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 = 0.65: QD2 LEU 96 + HB2 GLN 101 OK 65 72 90 100 1.9-6.1 2.1/4062=88, 4064/1.8=79, 1752/3.0=70, ~3331=67...(39) QD2 LEU 96 - HB2 GLN 401 far 11 72 15 - 5.5-12.0 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.2-14.6 Violated in 1 structures by 0.05 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; 4.90 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.81: QD1 LEU 96 + HB2 GLN 101 OK 81 83 98 100 3.3-4.7 3331/3.0=86, 3513/1.8=78, 3503/3.0=78, 4092/3.0=71...(37) QD1 LEU 96 - HB2 GLN 401 far 0 83 0 - 5.8-14.4 QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 21 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 46 64 88 82 2.2-3.0 3.0=51, 4089/3.0=20, ~4098=12, 4104/1214=12...(9) QB GLU 99 - HB3 GLU 125 far 0 83 0 - 3.4-10.7 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.7-7.2 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.2 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 5.5-15.7 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.4-8.0 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 6.5-16.3 QB GLU 99 - HB3 GLN 401 far 0 53 0 - 6.6-19.5 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 7.0-17.5 QB GLN 105 - HB3 GLU 425 far 0 60 0 - 7.1-24.8 QB GLN 105 - HB3 GLN 401 far 0 36 0 - 7.2-23.4 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 7.5-12.1 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 7.8-16.3 HB2 GLN 101 - HB3 GLU 425 far 0 98 0 - 7.9-21.2 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 8.0-15.6 HG3 GLN 101 - HB3 GLN 401 far 0 64 0 - 8.4-20.9 HG3 GLN 101 - HB3 GLU 125 far 0 95 0 - 8.8-16.8 HB2 GLN 101 - HB3 GLN 401 far 0 68 0 - 9.6-21.8 HB2 GLU 125 - HB3 GLN 401 far 0 70 0 - 9.8-24.1 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 1 out of 4 assignments used, quality = 0.52: QD2 LEU 96 + HB3 GLN 101 OK 52 61 85 100 3.1-6.5 2.1/4065=88, 4060/1.8=84, 1752/3.0=72, ~3506=70...(34) QD2 LEU 96 - HB3 GLN 401 poor 18 61 30 - 5.3-13.4 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.0-13.5 QD2 LEU 96 - HB3 GLU 425 far 0 92 0 - 9.6-17.1 Violated in 17 structures by 0.30 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 = 0.64: QD1 LEU 96 + HB3 GLN 101 OK 64 65 98 100 2.4-5.1 3331/3.0=85, 3503/3.0=84, 4062/1.8=81, 4092/3.0=77...(32) QD1 LEU 96 - HB3 GLN 401 far 0 65 0 - 6.1-15.9 QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.0-14.1 Violated in 1 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.5-3.0 3.0=100 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 6.7-10.1 HA PRO 58 - HB3 GLN 401 far 0 61 0 - 6.9-16.8 HA GLU 125 - HB3 GLN 101 far 0 71 0 - 9.7-17.8 HA GLU 125 - HB3 GLN 401 far 0 71 0 - 9.7-25.6 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 14 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 9 69 13 - 1.9-5.1 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 3.7-12.1 HB2 ARG 74 - HG3 GLU 376 far 0 69 0 - 4.1-11.8 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.6-9.2 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 6.4-16.0 HB3 ARG 103 - QG GLU 425 far 0 81 0 - 6.5-20.5 HB3 GLN 101 - QG GLU 425 far 0 95 0 - 7.2-21.8 HB VAL 104 - QG GLU 125 far 0 63 0 - 8.0-14.4 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.1-14.5 QB ARG 46 - HG3 GLU 76 far 0 74 0 - 9.2-17.5 HB VAL 104 - QG GLU 425 far 0 63 0 - 9.8-20.3 HB3 GLU 125 - QG GLU 425 far 0 100 0 - 9.9-25.4 HG LEU 122 - QG GLU 425 far 0 100 0 - 9.9-22.1 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 16 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QG PRO 126 - QG GLU 125 far 17 100 18 - 2.9-5.5 QB GLU 99 - QG GLU 125 far 0 83 0 - 3.5-11.7 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 4.2-6.4 QB GLU 99 - QG GLU 425 far 0 83 0 - 4.9-15.1 QB PRO 75 - HG3 GLU 376 far 0 56 0 - 5.6-11.3 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 5.9-13.4 HB2 GLU 41 - HG3 GLU 376 far 0 72 0 - 6.0-23.6 HB2 GLN 101 - QG GLU 425 far 0 98 0 - 6.5-20.4 QB GLN 105 - QG GLU 125 far 0 60 0 - 6.6-16.1 QB GLN 105 - QG GLU 425 far 0 60 0 - 6.7-22.8 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 7.5-16.9 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 7.6-15.2 HB3 PRO 38 - HG3 GLU 76 far 0 72 0 - 7.8-16.8 HG3 GLN 101 - QG GLU 125 far 0 95 0 - 8.1-16.3 HG3 GLN 101 - QG GLU 425 far 0 95 0 - 8.3-21.4 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 12 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 107 - HB3 GLN 401 far 4 70 5 - 1.9-20.2 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.1-8.2 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 5.9-14.3 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 6.1-13.2 HG2 PRO 97 - HB3 GLN 401 far 0 50 0 - 6.2-18.9 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 6.4-16.0 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.6-7.8 QG GLU 125 - HB3 GLN 401 far 0 72 0 - 7.2-21.8 HG2 PRO 97 - HB3 GLU 425 far 0 78 0 - 7.8-19.6 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 8.3-11.4 QG GLU 125 - HB3 GLU 425 far 0 100 0 - 9.9-25.4 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 QB GLN 107 - HB2 GLN 401 far 2 82 3 - 2.4-19.3 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.1-6.5 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.3-7.1 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 6.4-13.8 QG GLU 125 - HB2 GLN 401 far 0 84 0 - 6.5-20.4 HG2 PRO 97 - HB2 GLN 401 far 0 59 0 - 6.6-17.3 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 6.7-15.8 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 7.6-15.2 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.7-11.7 HG2 PRO 97 - HB2 GLU 425 far 0 78 0 - 8.8-21.3 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.2 3.9=100 H GLU 125 - HB3 GLN 401 far 0 72 0 - 8.7-24.0 H GLU 125 - HB3 GLN 101 far 0 72 0 - 8.9-17.0 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 - 8.8-22.3 H GLU 125 - HB2 GLN 101 far 0 77 0 - 9.4-17.2 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.5-3.5 4.0=91, 4074/1.8=82, 4.5/1214=44, ~656=26...(23) H GLY 127 - HB3 GLU 125 far 4 89 5 - 4.1-8.0 H GLN 101 - HB3 GLU 125 far 0 73 0 - 5.9-13.4 H GLN 59 - HB3 GLN 401 far 0 58 0 - 6.6-19.2 H GLN 101 - HB3 GLN 401 far 0 46 0 - 8.0-21.2 H GLN 101 - HB3 GLU 425 far 0 73 0 - 8.7-20.3 H GLU 53 - HB3 GLN 101 far 0 44 0 - 8.9-13.4 H GLY 127 - HB3 GLN 101 far 0 58 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 9 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-2.5 4.0=71, 4073/1.8=65, 5.2/3476=28, 467/4.4=27...(22) H GLY 127 - HB2 GLU 125 poor 20 89 23 - 2.4-7.3 H GLN 101 - HB2 GLU 125 far 0 73 0 - 6.0-15.0 H GLN 59 - HB2 GLN 401 far 0 69 0 - 7.0-17.7 H GLU 53 - HB2 GLN 101 far 0 53 0 - 7.6-12.0 H GLN 101 - HB2 GLN 401 far 0 55 0 - 8.7-19.4 H GLY 127 - HB2 GLN 101 far 0 69 0 - 9.7-20.1 H GLN 59 - HB2 GLN 101 far 0 69 0 - 9.8-12.2 H GLN 101 - HB2 GLU 425 far 0 73 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA PRO 109 - HB2 PRO 409 far 0 84 0 - 9.4-24.7 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.96 A increased from 3.52 A): 1 out of 16 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 4.6-7.6 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.0-8.0 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.6-6.0 HA3 GLY 94 - HB2 PRO 409 far 0 64 0 - 5.6-21.3 HA GLU 113 - HB2 PRO 409 far 0 86 0 - 6.1-17.7 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.3-8.3 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.4-7.9 HA VAL 104 - HB2 PRO 409 far 0 84 0 - 7.5-23.3 HD3 PRO 98 - HB3 PRO 126 far 0 81 0 - 9.2-20.8 QA GLY 128 - HB3 PRO 426 far 0 73 0 - 9.3-30.4 HD2 PRO 97 - HB2 PRO 409 far 0 97 0 - 9.6-18.2 HD3 PRO 98 - HB3 PRO 426 far 0 81 0 - 9.6-23.4 HD3 PRO 58 - HB2 PRO 109 far 0 98 0 - 9.6-14.2 HA3 GLY 94 - HB2 PRO 109 far 0 64 0 - 9.9-15.1 HD3 PRO 98 - HB2 PRO 409 far 0 76 0 - 10.0-22.2 Violated in 0 structures by 0.00 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 409 far 0 71 0 - 4.7-20.2 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 6.0-10.7 HA2 GLY 94 - HB2 PRO 409 far 0 59 0 - 7.3-21.5 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 8 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 4 85 5 - 4.4-17.9 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-5.5 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 7.3-20.9 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 8.0-10.2 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 8.2-12.9 HA PRO 126 - HD3 PRO 398 far 0 95 0 - 8.3-22.3 HA VAL 77 - HD2 PRO 340 far 0 68 0 - 10.0-18.6 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.9 4083/1.8=65, 3.8=48, 1453/2.2=10, ~1553=4 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 9.0-13.6 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 8 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 87 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 - 4.6-19.4 HA PRO 58 - HD3 PRO 398 far 0 78 0 - 8.6-16.6 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 8.8-14.3 HA ASP 120 - HD3 PRO 98 far 0 52 0 - 8.8-14.5 HA GLU 125 - HD3 PRO 98 far 0 94 0 - 8.9-18.4 HA GLU 125 - HD3 PRO 398 far 0 94 0 - 9.1-21.9 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 9.2-11.5 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 3 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 409 far 0 96 0 - 4.8-23.7 H GLN 105 + HB2 PRO 109 far 0 96 0 - 6.1-9.0 H GLU 60 + HB2 PRO 409 far 0 95 0 - 8.5-18.5 Violated in 20 structures by 3.07 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 5 71 8 - 3.3-6.6 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 3.6-14.8 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 4.5-8.3 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 5.8-10.7 HG2 GLU 114 - HG3 GLN 401 far 0 92 0 - 6.0-21.5 QG GLN 105 - HG3 GLN 401 far 0 71 0 - 7.6-20.1 HG2 GLN 101 - HG3 GLN 401 far 0 100 0 - 7.7-19.2 HB2 PRO 98 - HG3 GLN 401 far 0 73 0 - 8.4-24.3 HG3 GLU 60 - HG3 GLN 401 far 0 81 0 - 9.4-19.8 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 2.0-3.5 3.8=98, 656/1.8=78, 2.9/4105=43, 3.6/4104=37...(27) HA GLN 101 - HG3 GLN 401 far 0 100 0 - 5.5-19.1 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 = 0.84: HB2 LEU 96 + HG3 GLN 101 OK 80 87 93 100 1.6-4.2 4096/1.8=84, 3.1/4092=61, 1198/3.5=58, ~3599=46...(31) HG12 ILE 100 + HG3 GLN 101 OK 20 92 23 99 3.3-6.3 3476/3.0=70, 3493/4105=40, 2.1/2725=33, 3468/4092=33...(19) HG12 ILE 100 - HG3 GLN 401 far 0 92 0 - 5.8-17.4 HB2 LEU 96 - HG3 GLN 401 far 0 87 0 - 6.0-17.7 HB3 LEU 122 - HG3 GLN 401 far 0 99 0 - 8.5-21.5 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.32: QB ALA 102 + HG3 GLN 101 OK 32 76 43 100 2.6-6.0 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 - 2.7-19.2 HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 7.9-11.2 QB ALA 102 - HG3 GLN 401 far 0 76 0 - 8.2-20.4 Violated in 16 structures by 0.47 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 1.8-4.8 3503/1.8=88, 3331/4089=61, 4065/3.0=53, 4062/3.0=53...(35) QD1 LEU 96 - HG3 GLN 401 far 5 93 5 - 4.0-14.4 Violated in 2 structures by 0.03 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.33 A increased from 4.08 A): 3 out of 16 assignments used, quality = 0.94: QQG VAL 104 + HG3 GLN 101 OK 80 83 98 99 2.1-4.1 3596/1.8=58, 3597/3.8=46, 3591/4092=43, 1211/4104=34...(16) HB3 LEU 96 + HG3 GLN 101 OK 49 63 78 100 1.5-5.7 ~4096=60, 1.8/4090=60, 3.1/4092=59, 3599/1.8=47...(32) QD1 ILE 100 + HG3 GLN 101 OK 42 96 45 98 1.9-6.1 ~3476=44, 2725/3.0=38, 3489/4.9=38, 2725=33...(20) QG2 ILE 100 - HG3 GLN 401 far 10 99 10 - 4.0-15.3 QD1 ILE 100 - HG3 GLN 401 lone 7 96 40 19 3.0-13.1 1208/3.5=7, 1200/3.5=5, 3504/1.8=3, 3512/3.0=2 QQG VAL 104 - HG3 GLN 401 far 4 83 5 - 2.5-14.0 QD2 LEU 118 - HG3 GLN 401 far 4 76 5 - 3.4-17.2 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 5.2-16.8 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 5.5-7.5 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.7-8.9 HB3 LEU 96 - HG3 GLN 401 far 0 63 0 - 6.1-16.2 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 6.1-10.1 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 6.5-17.1 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 6.6-11.1 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.4-12.2 QG1 VAL 88 - HG3 GLN 401 far 0 92 0 - 10.0-14.9 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 10 assignments used, quality = 0.71: HA PRO 98 + HG3 GLN 101 OK 54 100 55 99 2.3-5.6 3433/3.8=52, 3438/4105=49, 4095/1.8=43, 3436/3.5=41...(17) HA ALA 102 + HG3 GLN 101 OK 37 71 53 100 3.0-6.6 2.1/4091=71, 2.9/4104=59, 5.4/4089=42, ~1214=37...(16) HA GLU 99 - HG3 GLN 101 far 0 99 0 - 6.0-8.5 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.6-8.8 HA ARG 103 - HG3 GLN 401 far 0 71 0 - 6.9-23.7 HD2 PRO 112 - HG3 GLN 401 far 0 73 0 - 8.4-19.9 HA ALA 102 - HG3 GLN 401 far 0 71 0 - 8.4-23.8 HA PRO 98 - HG3 GLN 401 far 0 100 0 - 8.9-22.7 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 8.9-16.2 HA GLU 99 - HG3 GLN 401 far 0 99 0 - 9.6-22.1 Violated in 1 structures by 0.01 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 = 0.74: HA PRO 98 + HG2 GLN 101 OK 55 100 55 100 2.6-5.7 3433/3.8=53, 3438/4109=51, 4094/1.8=47, 3436/3.5=43...(16) HA ALA 102 + QG GLN 105 OK 43 43 100 100 2.5-4.3 1588=71, 1587/2.1=64, 513/1215=49, 496/2.3=48...(10) HA ALA 102 - HG2 GLN 101 far 4 71 5 - 3.6-6.5 HA ARG 103 - QG GLN 105 far 0 43 0 - 5.2-6.9 HA PRO 98 - QG GLN 105 far 0 70 0 - 6.3-8.8 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 6.6-8.8 HD2 PRO 112 - QG GLN 405 far 0 45 0 - 7.4-19.7 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.7-9.3 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 7.9-15.3 HA PRO 98 - QG GLN 405 far 0 70 0 - 8.1-22.8 HA GLU 99 - QG GLN 105 far 0 69 0 - 8.6-10.8 HA ARG 103 - HG2 GLN 401 far 0 71 0 - 8.6-23.3 HD2 PRO 112 - HG2 GLN 401 far 0 73 0 - 9.0-20.4 HA PRO 98 - HG2 GLN 401 far 0 100 0 - 9.2-22.6 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): 1 out of 13 assignments used, quality = 0.71: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 1.7-4.0 3.1/3503=59, 4090/1.8=52, 1198/1194=48, ~4092=35...(28) HG12 ILE 100 - HG2 GLN 101 far 15 99 15 - 4.0-6.2 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.1-9.9 HG12 ILE 100 - HG2 GLN 401 far 0 99 0 - 5.7-17.3 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 6.7-10.9 HB3 LEU 122 - QG GLN 405 far 0 71 0 - 6.8-23.2 HB2 LEU 96 - HG2 GLN 401 far 0 71 0 - 7.0-17.6 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 8.0-12.7 HG12 ILE 100 - QG GLN 405 far 0 68 0 - 8.6-18.8 HB3 LEU 122 - HG2 GLN 401 far 0 100 0 - 8.8-20.9 HB2 LEU 96 - QG GLN 405 far 0 43 0 - 9.1-18.8 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 9.2-12.7 QB ALA 63 - QG GLN 405 far 0 52 0 - 9.8-19.5 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 8 assignments used, quality = 0.00: QB ALA 102 + QG GLN 105 far 8 46 18 - 4.1-5.2 HB3 LEU 118 + HG2 GLN 401 far 5 100 5 - 1.9-18.3 QB ALA 102 + HG2 GLN 101 far 4 76 5 - 4.0-6.2 HB3 LEU 118 + QG GLN 405 far 2 70 3 - 4.0-19.9 HB3 LEU 118 + QG GLN 105 far 0 70 0 - 6.1-10.4 HB3 LEU 118 + HG2 GLN 101 far 0 100 0 - 7.6-12.1 QB ALA 102 + QG GLN 405 far 0 46 0 - 9.6-21.3 QB ALA 102 + HG2 GLN 401 far 0 76 0 - 9.6-20.8 Violated in 15 structures by 0.29 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 24 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 87 100 100 87 2.2-3.0 3.0=57, 3.0/656=25, 4.5/1194=15, 4.0/4109=13...(13) HG3 GLN 101 - QG GLN 105 far 0 70 0 - 3.3-6.6 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 4.1-13.5 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 5.1-10.0 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 5.3-7.9 QG PRO 126 - QG GLN 405 far 0 63 0 - 5.4-24.8 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 5.6-7.5 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.6-8.6 HB3 PRO 58 - QG GLN 405 far 0 53 0 - 6.7-17.1 HB3 PRO 97 - HG2 GLN 401 far 0 81 0 - 7.2-18.2 HB2 GLU 125 - QG GLN 405 far 0 70 0 - 7.5-25.0 HG3 GLN 101 - QG GLN 405 far 0 70 0 - 7.6-20.1 HG3 GLN 101 - HG2 GLN 401 far 0 100 0 - 7.7-19.2 QB GLU 99 - HG2 GLN 401 far 0 97 0 - 8.1-18.8 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 8.7-12.7 HB2 GLN 101 - QG GLN 405 far 0 71 0 - 8.7-21.6 HB2 GLU 125 - QG GLN 105 far 0 70 0 - 8.7-17.5 HB2 GLN 101 - HG2 GLN 401 far 0 100 0 - 8.7-19.9 QB GLU 99 - QG GLN 105 far 0 66 0 - 9.0-11.1 QB GLU 99 - QG GLN 405 far 0 66 0 - 9.3-19.0 HB2 GLU 125 - HG2 GLN 101 far 0 100 0 - 9.8-18.6 HB3 PRO 97 - QG GLN 405 far 0 50 0 - 9.9-19.7 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 10.0-13.3 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 HB VAL 104 - HG3 GLN 401 far 2 100 3 - 2.0-19.6 HG LEU 118 - HG3 GLN 401 far 2 63 3 - 3.6-18.4 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 4.1-7.5 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 4.4-7.2 HB2 PRO 109 - HG3 GLN 401 far 0 63 0 - 5.0-20.5 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 5.4-19.9 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 6.5-19.7 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 7.3-12.1 HB3 GLN 101 - HG3 GLN 401 far 0 96 0 - 8.4-20.9 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 8.5-12.8 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 8.5-12.1 HB3 PRO 98 - HG3 GLN 401 far 0 68 0 - 8.6-24.2 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 8.8-13.1 HB3 GLU 125 - HG3 GLN 101 far 0 65 0 - 8.8-16.8 HB2 GLU 53 - HG3 GLN 101 far 0 97 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.99: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 2.4-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 42 97 65 66 1.8-4.9 1229=32, 1228/1.8=20, 497/6.9=19, 1229/3.0=15 HE22 GLN 101 - HG3 GLN 401 far 0 99 0 - 6.3-21.8 HE22 GLN 105 - HG3 GLN 401 far 0 97 0 - 6.6-22.1 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 3.8-6.3 462/4089=70, 1183/1.8=66, 4.9/4092=63, 3.8/4090=61...(15) QD PHE 92 - HG3 GLN 101 poor 16 99 23 70 5.4-8.7 148/4092=60, 153/1747=9, 3579/4093=9, 3363/4090=9 HE22 GLN 59 - HG3 GLN 401 poor 7 97 28 25 4.5-19.6 3521/4.0=13, 3353/3323=5, 3362/3316=5, 3347/1747=2 HE22 GLN 107 - HG3 GLN 401 far 4 71 5 - 3.1-22.1 H LEU 96 - HG3 GLN 401 far 0 97 0 - 6.4-17.6 QD PHE 92 - HG3 GLN 401 far 0 99 0 - 7.0-14.1 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 8.4-10.1 HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 9.1-14.7 Violated in 5 structures by 0.08 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.04 A): 2 out of 4 assignments used, quality = 0.88: H ARG 103 + HG3 GLN 101 OK 77 100 78 100 4.2-6.1 230/4104=81, 3.7/4091=77, 6.9/4089=44, 3529/3.0=37...(13) H ILE 100 + HG3 GLN 101 OK 47 100 48 100 3.8-6.5 231/4105=84, 234/4092=67, 3532/3.0=65, 6.2/4089=54...(18) H ARG 103 - HG3 GLN 401 far 0 100 0 - 6.5-21.8 H ILE 100 - HG3 GLN 401 far 0 100 0 - 7.2-18.9 Violated in 0 structures by 0.00 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 poor 20 99 20 - 3.6-18.7 H ALA 95 - HG3 GLN 101 far 0 97 0 - 4.9-7.3 H LEU 122 - HG3 GLN 401 far 0 83 0 - 6.2-21.2 H GLY 57 - HG3 GLN 401 far 0 98 0 - 6.3-19.6 HE21 GLN 101 - HG3 GLN 401 far 0 100 0 - 7.7-20.5 H ALA 95 - HG3 GLN 401 far 0 97 0 - 8.5-18.1 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 9.3-14.2 H GLY 57 - HG3 GLN 101 far 0 98 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.97: H ALA 102 + HG3 GLN 101 OK 97 100 98 100 1.9-4.8 1214/3.0=85, 3.6/4089=72, 2.9/4091=69, 3533/3.0=62...(16) H GLY 106 - HG3 GLN 401 far 0 96 0 - 5.8-23.5 H GLY 106 - HG3 GLN 101 far 0 96 0 - 7.2-9.2 H ALA 102 - HG3 GLN 401 far 0 100 0 - 8.2-21.9 Violated in 1 structures by 0.01 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.58 A increased from 4.07 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.3-4.5 4.9=83, 4109/1.8=80, 2.9/4089=79, 1135/3.0=79...(27) H GLN 59 - HG3 GLN 401 far 14 96 15 - 4.5-17.2 H ALA 116 - HG3 GLN 401 far 5 100 5 - 4.7-16.8 H GLN 101 - HG3 GLN 401 far 0 100 0 - 7.2-19.4 H GLN 59 - HG3 GLN 101 far 0 96 0 - 7.8-13.5 H ALA 116 - HG3 GLN 101 far 0 100 0 - 8.3-12.6 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 2.7-3.7 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.3 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 27 97 50 56 2.7-6.7 1228=21, 1229/1.8=20, 497/6.9=13, 7.2/3596=12 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 6.2-8.7 HE22 GLN 101 - HG2 GLN 401 far 0 99 0 - 6.2-20.7 HE22 GLN 101 - QG GLN 405 far 0 68 0 - 6.5-21.0 HE22 GLN 105 - HG2 GLN 401 far 0 97 0 - 7.5-20.6 HE22 GLN 105 - QG GLN 405 far 0 65 0 - 9.4-22.0 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 17 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-2.7 3.5=100 HE21 GLN 59 - HG2 GLN 401 far 7 99 8 - 3.9-18.3 H LEU 122 - QG GLN 405 far 4 52 8 - 3.8-23.1 H ALA 95 - HG2 GLN 101 far 2 97 3 - 4.2-5.9 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 5.8-21.0 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 6.0-8.8 H GLY 57 - HG2 GLN 401 far 0 98 0 - 6.3-18.7 H LEU 122 - HG2 GLN 401 far 0 83 0 - 6.8-20.6 H ALA 95 - QG GLN 105 far 0 65 0 - 7.0-11.4 HE21 GLN 101 - HG2 GLN 401 far 0 100 0 - 7.2-19.3 H ALA 95 - HG2 GLN 401 far 0 97 0 - 7.3-17.8 HE21 GLN 101 - QG GLN 405 far 0 70 0 - 7.5-20.0 H GLY 57 - HG2 GLN 101 far 0 98 0 - 8.6-11.5 H LEU 122 - QG GLN 105 far 0 52 0 - 9.2-13.3 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 9.5-12.9 H ALA 95 - QG GLN 405 far 0 65 0 - 9.8-18.6 H LEU 122 - HG2 GLN 101 far 0 83 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.91 A increased from 4.37 A): 3 out of 7 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 3.5-5.1 1214/3.0=90, 4104/1.8=85, 3.6/656=80, 5.5=70...(16) H GLY 106 + QG GLN 105 OK 63 63 100 100 3.8-4.8 4.7=100 H ALA 102 + QG GLN 105 OK 21 70 30 100 4.4-6.7 2.9/1588=76, ~1587=58, ~496=45, ~1591=44...(8) H GLY 106 - HG2 GLN 401 far 0 96 0 - 7.3-23.6 H GLY 106 - HG2 GLN 101 far 0 96 0 - 8.2-9.8 H GLY 106 - QG GLN 405 far 0 63 0 - 8.9-25.1 H ALA 102 - HG2 GLN 401 far 0 100 0 - 9.8-22.6 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.53 A increased from 3.81 A): 1 out of 12 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.7-4.4 2.9/656=81, 4.9=80, 1135/3.0=78, 4105/1.8=77...(24) H GLN 59 - HG2 GLN 401 far 17 96 18 - 4.3-16.8 H ALA 116 - QG GLN 405 poor 16 70 23 - 4.0-18.3 H ALA 116 - HG2 GLN 401 far 2 100 3 - 4.3-16.9 H GLN 101 - QG GLN 105 far 0 70 0 - 5.8-8.5 H ALA 116 - QG GLN 105 far 0 70 0 - 6.2-11.8 H ALA 116 - HG2 GLN 101 far 0 100 0 - 6.8-11.7 H GLN 59 - HG2 GLN 101 far 0 96 0 - 8.0-12.7 H GLN 101 - HG2 GLN 401 far 0 100 0 - 8.3-19.8 H GLN 59 - QG GLN 405 far 0 63 0 - 8.3-19.5 H GLN 59 - QG GLN 105 far 0 63 0 - 9.0-14.5 H GLY 127 - QG GLN 405 far 0 63 0 - 9.1-28.0 Violated in 1 structures by 0.00 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 0 93 0 - 3.4-7.6 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.60 A increased from 3.20 A): 3 out of 12 assignments used, quality = 0.99: HD2 PRO 97 + QD TYR 52 OK 95 100 95 100 2.5-3.5 1.8/241=51, 3423/2.2=40, 3413/252=37, ~228=36...(20) HA GLU 54 + QD TYR 52 OK 78 97 83 98 3.3-4.1 2183/2.2=61, 2184=46, 101/2191=29, ~2193=24...(16) HD3 PRO 58 + QD TYR 352 OK 21 100 48 45 1.4-10.9 2160/2.2=10, 8181/8183=9, 2161=7, ~2179=7...(9) HD3 PRO 58 - QD TYR 52 far 0 100 0 - 4.4-5.5 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 5.1-10.4 HA GLU 54 - QD TYR 352 far 0 97 0 - 5.2-11.3 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 5.8-15.1 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.2-7.6 HA GLU 113 - QD TYR 352 far 0 78 0 - 7.0-13.9 HA GLU 113 - QD TYR 52 far 0 78 0 - 9.0-11.9 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.2-11.0 HA ARG 48 - QD TYR 52 far 0 93 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.10 A increased from 2.92 A): 1 out of 7 assignments used, quality = 0.93: HA TYR 52 + QD TYR 52 OK 93 100 100 93 1.8-2.9 3.7=57, 2.9/62=33, 2073/150=28, ~791=21...(12) HD2 PRO 58 - QD TYR 352 far 10 98 10 - 1.4-9.6 HD2 PRO 58 - QD TYR 52 far 10 98 10 - 3.4-5.0 HA TYR 52 - QD TYR 352 far 0 100 0 - 6.7-11.5 HA GLU 114 - QD TYR 352 far 0 95 0 - 8.3-15.8 HA ALA 63 - QD TYR 352 far 0 100 0 - 8.7-15.7 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.4-11.5 Violated in 1 structures by 0.01 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 100 1.2-2.8 46/2.2=80, 2.3/245=72, 1605/244=61, ~230=40...(11) HA PRO 58 - QD TYR 352 far 10 96 10 - 4.0-8.3 Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.25: HB THR 56 + QD TYR 52 OK 25 73 38 91 3.9-6.9 2.1/248=48, ~236=35, ~1769=29, 4.1/63=28...(10) HA ALA 117 - QD TYR 352 far 2 71 3 - 3.6-13.7 HA THR 56 - QD TYR 352 lone 1 95 25 5 2.9-14.6 7.1/2161=3, 3.2/248=2 HA THR 56 - QD TYR 52 far 0 95 0 - 4.7-7.3 HB THR 56 - QD TYR 352 far 0 73 0 - 5.0-14.1 HA ALA 55 - QD TYR 352 far 0 95 0 - 5.3-15.0 HA ALA 55 - QD TYR 52 far 0 95 0 - 6.0-7.5 HA ALA 117 - QD TYR 52 far 0 71 0 - 7.7-10.0 Violated in 20 structures by 0.66 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.94: HA PRO 58 + QE TYR 52 OK 94 99 98 97 2.1-3.3 2.3/230=52, 42/2.2=51, 3.6/48=41, ~245=30...(11) HA PRO 58 - QE TYR 352 far 0 99 0 - 5.5-8.0 HA GLU 125 - QE TYR 52 far 0 65 0 - 9.5-15.2 Violated in 1 structures by 0.00 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 2 71 3 - 2.3-12.9 HA THR 56 + QE TYR 352 far 0 95 0 - 4.7-14.3 HA ALA 55 + QE TYR 52 far 0 95 0 - 5.1-7.2 HB THR 56 + QE TYR 52 far 0 73 0 - 5.4-7.3 HA ALA 55 + QE TYR 352 far 0 95 0 - 5.4-14.6 HA THR 56 + QE TYR 52 far 0 95 0 - 5.4-6.9 HA ALA 117 + QE TYR 52 far 0 71 0 - 6.0-8.6 HB THR 56 + QE TYR 352 far 0 73 0 - 6.8-14.2 Violated in 19 structures by 0.55 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.89: HD2 PRO 58 + QE TYR 52 OK 89 92 100 97 1.1-3.1 3.0/230=48, 3.6/46=47, 2145/238=31, ~245=26...(13) HD2 PRO 58 - QE TYR 352 far 16 92 18 - 2.6-8.7 HA TYR 52 - QE TYR 52 far 0 100 0 - 4.2-5.2 HA TYR 52 - QE TYR 352 far 0 100 0 - 6.6-10.9 HA GLU 114 - QE TYR 352 far 0 85 0 - 7.8-14.9 HA ALA 102 - QE TYR 352 far 0 68 0 - 8.9-16.8 HA ALA 102 - QE TYR 52 far 0 68 0 - 9.3-10.8 Violated in 1 structures by 0.01 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 4 out of 11 assignments used, quality = 1.00: HD2 PRO 97 + QE TYR 52 OK 90 99 95 96 1.2-3.4 1.8/228=37, 2731/3485=27, 3426/2.2=26, ~241=24...(19) HA GLU 54 + QE TYR 52 OK 90 99 98 93 1.6-3.0 2183=55, 101/2190=31, 2184/2.2=29, 2.5/2193=23...(12) HD3 PRO 58 + QE TYR 52 OK 40 97 43 97 2.7-4.3 1.8/48=56, 3.0/230=37, 3.6/46=36, 1758/238=31...(15) HD3 PRO 58 + QE TYR 352 OK 25 97 45 57 2.0-10.1 1758/8189=30, 2160=6, 2.3/2179=6, 8181/8182=5...(13) HD2 PRO 97 - QE TYR 352 far 5 99 5 - 3.1-9.5 HD3 PRO 98 - QE TYR 352 far 0 97 0 - 3.8-14.2 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 5.8-7.3 HA GLU 54 - QE TYR 352 far 0 99 0 - 6.1-10.5 HA VAL 104 - QE TYR 52 far 0 63 0 - 8.0-9.8 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.4-11.8 HA GLU 113 - QE TYR 352 far 0 65 0 - 8.5-13.6 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.88 A increased from 3.10 A): 1 out of 2 assignments used, quality = 0.77: HA TRP 72 + HD1 TRP 72 OK 77 85 100 91 3.2-3.6 4.6=59, 1632/1651=38, 3.6/316=29, 6.1/225=24...(7) HA TRP 72 - HD1 TRP 372 far 0 85 0 - 8.6-16.6 Violated in 0 structures by 0.00 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 = 0.93: HA PRO 40 + HD1 TRP 72 OK 93 99 98 97 2.1-3.8 2.2/220=64, 3.8/221=46, 1631/1651=44, 3.8/222=43...(7) Violated in 0 structures by 0.00 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 5.13 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.98: HA GLU 41 + HD1 TRP 72 OK 98 99 100 99 3.1-5.1 128/647=59, 5.3/51=54, 5.1/1567=51, 650/648=41...(7) HA LEU 87 - HD1 TRP 72 far 0 76 0 - 6.3-11.1 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 5 100 5 - 4.8-7.7 HA LEU 68 + HD1 TRP 72 far 2 73 3 - 5.1-10.1 HA2 GLY 39 + HD1 TRP 72 far 0 85 0 - 6.4-7.6 HA LEU 68 + HD1 TRP 372 far 0 73 0 - 6.7-19.7 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 7.0-8.5 Violated in 20 structures by 1.22 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 5.17 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 3.2-5.1 647=87, 716/1651=69, 160/52=58, 3.8/226=45...(8) Violated in 0 structures by 0.00 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 0 100 0 - 3.4-7.6 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 - 5.5-6.3 H ILE 100 + QE TYR 352 far 0 81 0 - 7.1-11.9 H ARG 103 + QE TYR 52 far 0 90 0 - 8.1-9.2 H ARG 103 + QE TYR 352 far 0 90 0 - 9.4-15.1 Violated in 20 structures by 1.59 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 8 assignments used, quality = 0.00: H GLY 94 + QE TYR 352 far 3 60 5 - 4.7-13.9 H ALA 117 + QE TYR 352 far 2 93 3 - 4.4-12.2 H GLY 94 + QE TYR 52 far 0 60 0 - 5.8-9.3 H ALA 117 + QE TYR 52 far 0 93 0 - 6.7-8.7 H HIS 51 + QE TYR 52 far 0 81 0 - 7.9-9.0 H ALA 63 + QE TYR 52 far 0 87 0 - 8.5-9.8 H HIS 51 + QE TYR 352 far 0 81 0 - 8.9-14.6 H ALA 63 + QE TYR 352 far 0 87 0 - 9.0-13.5 Violated in 20 structures by 1.80 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 8 63 38 34 1.6-13.3 1202/8182=15, 3978/3974=7, 1202/3346=6, 1200/8114=4...(8) HE21 GLN 101 - QE TYR 52 far 5 63 8 - 4.5-7.3 H LEU 122 - QE TYR 352 far 2 100 3 - 4.4-13.2 H LEU 122 - QE TYR 52 far 0 100 0 - 6.6-9.0 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 8.5-9.6 HE21 GLN 64 - QE TYR 352 far 0 100 0 - 9.1-15.1 Violated in 18 structures by 1.43 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.54 A increased from 4.04 A): 2 out of 4 assignments used, quality = 0.99: H GLU 53 + QE TYR 52 OK 96 99 98 99 3.9-4.8 150/2.2=75, 2073/2068=48, 801/2087=44, 5.6/2183=41...(11) H GLU 54 + QE TYR 52 OK 87 87 100 100 3.1-4.4 3.0/2183=78, 3.3/2193=53, 4.4/2190=52, ~2184=40...(15) H GLU 54 - QE TYR 352 far 0 87 0 - 7.3-11.7 H GLU 53 - QE TYR 352 far 0 99 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QD TYR 52 far 9 93 10 - 3.7-5.7 QE PHE 50 + QD TYR 352 far 0 93 0 - 6.9-10.5 Violated in 20 structures by 1.32 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.98: H GLU 53 + QD TYR 52 OK 96 99 100 97 1.9-3.0 2073/41=58, 150=51, 801/2088=30, 4.6/62=30...(11) H GLU 54 + QD TYR 52 OK 56 87 68 96 3.0-4.5 3.0/2184=38, 4.6/150=28, ~2183=27, 4.8/2088=25...(18) H GLU 53 - QD TYR 352 far 0 99 0 - 6.6-12.4 H GLU 54 - QD TYR 352 far 0 87 0 - 7.6-13.1 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.17 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.89: H TYR 52 + QD TYR 52 OK 89 89 100 100 3.6-4.1 149=81, 2.9/41=80, 791/2.1=80, 4.6/150=39...(12) H TYR 52 - QD TYR 352 far 0 89 0 - 5.3-11.9 Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 5.15 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.99: H THR 56 + QD TYR 52 OK 99 99 100 100 3.1-5.1 4.1/44=73, 818/248=67, 2091/2088=63, 813/2184=54...(10) H THR 56 - QD TYR 352 far 12 99 13 - 4.3-12.9 H HIS 51 - QD TYR 52 far 0 100 0 - 6.0-7.0 H ALA 63 - QD TYR 52 far 0 100 0 - 6.8-9.0 H ALA 63 - QD TYR 352 far 0 100 0 - 7.2-13.3 H HIS 51 - QD TYR 352 far 0 100 0 - 8.2-14.6 Violated in 0 structures by 0.00 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.63 A increased from 4.36 A): 1 out of 6 assignments used, quality = 0.73: HA GLU 53 + HE1 HIS 51 OK 73 78 98 96 2.6-4.6 3.0/260=67, 3.0/259=58, 3.3/2092=48, 67/4.2=36...(6) HA THR 56 - HE1 HIS 351 far 17 100 18 - 3.7-21.5 HA ALA 55 - HE1 HIS 351 far 2 73 3 - 5.0-20.6 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.5-9.5 HA THR 56 - HE1 HIS 51 far 0 100 0 - 8.6-10.3 HA GLU 53 - HE1 HIS 351 far 0 78 0 - 9.0-20.4 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 2 assignments used, quality = 0.00: H ASP 120 + HD2 HIS 351 far 0 81 0 - 8.8-20.7 H ASP 120 + HD2 HIS 51 far 0 81 0 - 9.5-16.0 Violated in 20 structures by 8.67 A. Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.84 A increased from 4.07 A): 1 out of 9 assignments used, quality = 0.92: HA GLU 53 + HD2 HIS 51 OK 92 100 100 92 3.5-4.7 3.3/2089=64, 5.3/69=46, 64/4.2=41, 6.2/152=18 HA GLU 60 - HD2 HIS 351 poor 19 93 20 - 3.6-20.5 HA2 GLY 57 - HD2 HIS 351 far 6 60 10 - 3.4-18.6 HA THR 56 - HD2 HIS 351 lone 0 90 38 1 1.8-20.8 HA THR 56 - HD2 HIS 51 far 0 90 0 - 7.7-10.1 HA GLU 53 - HD2 HIS 351 far 0 100 0 - 8.3-19.0 HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 8.7-10.4 HA GLU 60 - HD2 HIS 51 far 0 93 0 - 8.7-11.3 HA ALA 117 - HD2 HIS 351 far 0 100 0 - 8.9-22.1 Violated in 3 structures by 0.00 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.52: HA TYR 52 + HD2 HIS 51 OK 52 63 100 83 3.2-4.3 5.3/67=32, 2.9/152=28, 2084/2089=26, 2070=25...(8) HA PHE 50 - HD2 HIS 51 far 0 96 0 - 5.7-7.1 HA TYR 52 - HD2 HIS 351 far 0 63 0 - 6.9-17.1 HA GLU 99 - HD2 HIS 51 far 0 78 0 - 9.2-15.5 HA ALA 102 - HD2 HIS 51 far 0 100 0 - 9.3-18.1 HA ALA 63 - HD2 HIS 351 far 0 63 0 - 9.7-22.6 Violated in 1 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 4 89 5 - 3.0-9.5 QE PHE 92 - QE PHE 50 far 2 89 3 - 3.3-7.8 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.4-6.4 QD PHE 50 - QE PHE 350 far 0 99 0 - 5.1-11.5 HD2 HIS 51 - QE PHE 350 far 0 100 0 - 7.1-14.9 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 = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 1.3-2.8 2.1/266=75, 2258=69, ~277=38, 2330/264=26...(7) HB THR 56 - QE PHE 50 far 0 65 0 - 4.7-6.3 HA ALA 61 - QE PHE 350 far 0 100 0 - 5.1-11.7 HB THR 56 - QE PHE 350 far 0 65 0 - 6.5-16.4 HB2 SER 111 - QE PHE 350 far 0 99 0 - 7.0-17.2 HB2 SER 111 - QE PHE 50 far 0 99 0 - 8.6-14.3 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 = 0.83: HA TYR 52 + QE PHE 50 OK 73 78 95 99 2.5-4.0 2071=78, 2.5/262=67, 3.6/797=36, 2070/2.2=22...(9) HA PHE 50 + QE PHE 50 OK 37 87 45 94 4.2-5.0 81/2.2=69, 5.6=39, 3.6/76=33, 2035/272=20...(8) HA GLN 64 - QE PHE 50 far 5 100 5 - 4.3-6.6 HA ALA 63 - QE PHE 50 far 4 78 5 - 4.3-7.7 HA ALA 63 - QE PHE 350 far 2 78 3 - 4.6-15.1 HD2 PRO 112 - QE PHE 350 far 0 97 0 - 6.9-16.3 HA GLN 64 - QE PHE 350 far 0 100 0 - 7.3-14.4 HA PHE 50 - QE PHE 350 far 0 87 0 - 7.4-15.6 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 7.5-12.8 HA TYR 52 - QE PHE 350 far 0 78 0 - 8.0-14.0 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 QE PHE 50 - QD PHE 350 far 0 98 0 - 5.1-11.5 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 98 1.5-3.2 796/81=65, 4.5=60, 781/2.5=50, 787/278=27...(11) H ALA 63 - QD PHE 350 lone 6 90 43 15 2.5-14.8 906/2396=3, 4.6/80=3, 2018/2.5=2, 2024/2.5=2...(7) H ALA 63 - QD PHE 50 far 5 90 5 - 3.7-6.5 H THR 56 - QD PHE 50 far 0 100 0 - 8.2-9.5 H THR 56 - QD PHE 350 far 0 100 0 - 8.4-17.4 H HIS 51 - QD PHE 350 far 0 95 0 - 9.0-16.4 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 = 0.85: H HIS 51 + QE PHE 50 OK 78 81 100 97 3.2-4.0 142/2.2=43, 781/4.4=38, 796/5.6=34, 6.1/262=32...(11) H ALA 63 + QE PHE 50 OK 32 87 43 86 2.0-5.5 6.2/266=33, 4.6/78=32, 6.6/264=26, 7.0/71=24...(7) H ALA 63 - QE PHE 350 poor 9 87 25 41 3.7-13.0 389/8131=33, 4.6/78=5, 2216/84=3, 2018/4.4=2...(6) H GLY 94 - QE PHE 350 far 0 60 0 - 5.4-12.7 H GLY 94 - QE PHE 50 far 0 60 0 - 5.4-8.0 H ALA 117 - QE PHE 350 far 0 93 0 - 6.8-15.2 H HIS 51 - QE PHE 350 far 0 81 0 - 7.2-15.4 H ALA 117 - QE PHE 50 far 0 93 0 - 7.8-12.6 H GLU 90 - QE PHE 50 far 0 100 0 - 8.6-11.3 H GLU 90 - QE PHE 350 far 0 100 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: H GLN 59 + QE PHE 350 far 11 90 13 - 3.3-12.7 H LEU 68 + QE PHE 50 far 0 99 0 - 6.1-8.8 H GLN 59 + QE PHE 50 far 0 90 0 - 6.3-7.6 H ALA 116 + QE PHE 50 far 0 100 0 - 6.7-11.0 H ALA 116 + QE PHE 350 far 0 100 0 - 7.0-13.9 H LEU 89 + QE PHE 50 far 0 100 0 - 7.1-10.4 H LEU 89 + QE PHE 350 far 0 100 0 - 8.7-14.3 H GLN 101 + QE PHE 50 far 0 98 0 - 9.8-12.4 Violated in 16 structures by 0.72 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 2.7-5.0 3.6/266=90, 3.6/71=86, 887/271=28, 4.6/76=16 H LEU 62 - QE PHE 350 poor 11 71 38 41 3.5-11.0 6.9/8131=29, 7.5/265=7, 877/84=6, 4.6/76=5 Violated in 0 structures by 0.00 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: H ARG 48 + QD PHE 50 far 0 76 0 - 6.0-7.4 H ARG 48 + QD PHE 350 far 0 76 0 - 8.6-16.9 H ALA 55 + QD PHE 50 far 0 99 0 - 9.5-11.2 Violated in 20 structures by 2.54 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 5.50 A increased from 4.61 A): 2 out of 7 assignments used, quality = 0.90: H GLN 64 + QD PHE 50 OK 86 87 100 99 3.1-5.9 3.8/275=81, 3.8/276=62, 2513/279=43, 7.7/281=36...(9) H LEU 62 + QD PHE 50 OK 26 65 40 98 4.4-6.8 3.6/277=90, 887/284=36, 2392/283=26, 4.5/869=22...(8) H LEU 62 - QD PHE 350 poor 14 65 48 46 2.8-12.9 1726/8165=12, 3242/3240=10, 7.5/276=9, 887/2396=7...(8) H GLN 64 - QD PHE 350 poor 9 87 48 21 3.8-14.5 1726/8165=11, 4.6/75=4, 2407/2403=3, 2399/2396=2...(6) H LEU 93 - QD PHE 50 far 0 95 0 - 6.2-8.8 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 7.4-8.6 H LEU 93 - QD PHE 350 far 0 95 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 6 assignments used, quality = 0.94: HA PHE 50 + QD PHE 50 OK 94 100 100 94 2.0-2.9 3.7=59, 796/75=35, ~772=19, ~775=19...(12) HA GLN 64 - QD PHE 50 far 0 83 0 - 4.5-6.2 HA GLN 64 - QD PHE 350 far 0 83 0 - 5.4-15.8 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 8.5-17.8 HA PHE 50 - QD PHE 350 far 0 100 0 - 8.7-16.5 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 9.1-13.4 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 10 100 10 - 1.6-14.8 HA GLN 91 + QD PHE 50 far 0 96 0 - 5.2-8.0 HA GLN 91 + QD PHE 350 far 0 96 0 - 5.2-14.5 HA ARG 46 + QD PHE 50 far 0 76 0 - 6.1-9.2 HA GLN 59 + QD PHE 50 far 0 100 0 - 6.9-9.3 HA LEU 89 + QD PHE 50 far 0 78 0 - 8.1-9.6 HA PRO 112 + QD PHE 50 far 0 78 0 - 8.6-10.9 HA PRO 112 + QD PHE 350 far 0 78 0 - 9.2-14.9 HA LEU 89 + QD PHE 350 far 0 78 0 - 9.8-13.4 Violated in 16 structures by 0.87 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 5.01 A increased from 4.45 A): 1 out of 10 assignments used, quality = 0.89: HA PHE 92 + QE PHE 50 OK 89 96 95 98 3.4-5.8 3240/2.2=69, 3230/271=60, 3229/272=57, 3232/1723=47 HA GLN 59 - QE PHE 350 poor 18 71 48 52 1.2-12.8 5.4/8131=38, 5.7/265=11, 1604/1667=6, 877/78=4 HA GLN 91 - QE PHE 350 far 17 97 18 - 4.3-13.3 HA PHE 92 - QE PHE 350 far 10 96 10 - 5.4-9.6 HA GLN 59 - QE PHE 50 far 7 71 10 - 5.0-7.3 HA GLN 91 - QE PHE 50 far 0 97 0 - 6.3-8.5 HA PRO 112 - QE PHE 50 far 0 100 0 - 6.6-10.2 HA PRO 112 - QE PHE 350 far 0 100 0 - 7.2-13.2 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.2-11.2 HB3 SER 111 - QE PHE 350 far 0 95 0 - 8.6-18.5 Violated in 5 structures by 0.08 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 5.50 A increased from 4.47 A): 1 out of 2 assignments used, quality = 0.97: H GLN 91 + HZ PHE 47 OK 97 100 98 100 1.8-5.1 3.0/87=87, 1150=87, 3155/3153=66, 3.3/288=48...(14) H GLN 91 - HZ PHE 347 far 0 100 0 - 6.7-15.1 Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 + HZ PHE 47 far 10 96 10 - 4.6-6.2 H CYS 69 + HZ PHE 347 far 0 96 0 - 5.3-14.6 H GLU 60 + HZ PHE 347 far 0 100 0 - 8.5-19.4 Violated in 20 structures by 0.63 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 8 assignments used, quality = 0.56: HA GLN 91 + HZ PHE 47 OK 56 100 60 93 4.1-6.8 3.0/1150=58, 2.5/288=43, 3.9/295=31, ~98=25...(7) HA PHE 92 - HZ PHE 47 far 0 73 0 - 5.3-7.9 HA GLN 91 - HZ PHE 347 far 0 100 0 - 5.3-16.7 HA GLN 59 - HZ PHE 347 far 0 95 0 - 7.0-18.1 HA PHE 92 - HZ PHE 347 far 0 73 0 - 7.8-14.1 HA PRO 112 - HZ PHE 47 far 0 97 0 - 8.3-10.6 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.3-10.3 HA PRO 112 - HZ PHE 347 far 0 97 0 - 9.4-15.6 Violated in 6 structures by 0.21 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 4.00 A increased from 3.37 A): 1 out of 5 assignments used, quality = 0.96: HA VAL 88 + HZ PHE 47 OK 96 96 100 100 1.9-3.8 3153=91, 95/2.2=71, 3.2/293=61, 3.0/321=51...(15) HA VAL 88 - HZ PHE 347 far 0 96 0 - 5.9-11.6 HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 7.3-19.3 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 7.6-10.5 HA LEU 93 - HZ PHE 47 far 0 73 0 - 8.7-12.0 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 H GLU 67 - HZ PHE 347 far 17 99 18 - 1.8-17.2 HH2 TRP 72 - HZ PHE 47 far 16 89 18 - 2.7-5.3 HZ2 TRP 72 - HZ PHE 47 far 2 90 3 - 3.4-7.2 QE PHE 47 - HZ PHE 347 far 0 96 0 - 5.7-11.7 H GLU 67 - HZ PHE 47 far 0 99 0 - 6.7-8.5 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 7.3-14.6 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 8.0-16.0 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 = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 3.2-4.2 200/2.2=71, 986/311=56, 8235/316=51, 199=46...(12) H CYS 69 - QE PHE 347 far 2 100 3 - 4.9-12.3 H GLU 60 - QE PHE 347 far 0 92 0 - 7.9-17.0 Violated in 0 structures by 0.00 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 61 + QE PHE 47 far 0 99 0 - 6.0-8.8 HA ALA 61 + QE PHE 347 far 0 99 0 - 6.3-12.7 Violated in 20 structures by 2.03 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 1.8-3.7 102/2.2=74, 3.0/315=66, 4.0/2405=53, 4.0/2397=52...(11) HA GLN 91 + QE PHE 47 OK 39 73 55 97 3.4-7.1 3.6/425=38, ~1150=37, 87/2.2=37, 2.5/314=36...(10) HA GLN 91 - QE PHE 347 far 2 73 3 - 4.8-14.7 HA LEU 65 - QE PHE 347 far 2 63 3 - 4.0-11.4 HA LEU 89 - QE PHE 47 far 0 97 0 - 5.3-7.4 HA GLN 59 - QE PHE 347 far 0 97 0 - 7.0-16.0 HA LEU 89 - QE PHE 347 far 0 97 0 - 8.4-12.2 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.4-12.1 HA ALA 116 - QE PHE 347 far 0 81 0 - 10.0-16.5 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 1.4-2.9 3154=87, 88/2.2=68, 3.2/316=53, 3140/2405=33...(19) HA VAL 88 - QE PHE 347 far 0 96 0 - 5.8-9.8 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 6.7-10.3 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 7.5-17.2 HA LEU 93 - QE PHE 47 far 0 73 0 - 8.5-11.2 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 = 0.97: H CYS 69 + QD PHE 47 OK 96 97 100 100 1.7-3.4 200=76, 91/2.2=65, 4.1/301=51, 4.7/306=43...(12) H LEU 65 + QD PHE 47 OK 27 60 48 96 3.9-5.7 3.0/102=61, 4.0/302=43, 4.7/304=42, 4.7/2404=37...(9) H LEU 65 - QD PHE 347 far 3 60 5 - 4.6-13.3 H CYS 69 - QD PHE 347 far 0 97 0 - 6.5-12.7 H GLU 60 - QD PHE 347 far 0 81 0 - 8.6-17.2 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 5.50 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.97: H ARG 70 + QD PHE 47 OK 97 100 98 100 4.0-6.0 194/200=70, 4.7/2547=56, 2544/2542=55, 7.0/301=42...(9) H LEU 73 - QD PHE 47 far 5 60 8 - 5.4-7.8 H ARG 70 - QD PHE 347 far 2 100 3 - 5.9-14.1 H GLU 41 - QD PHE 47 far 0 100 0 - 9.1-10.1 H LEU 73 - QD PHE 347 far 0 60 0 - 9.9-13.5 Violated in 6 structures by 0.08 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.36: H GLN 91 + QE PHE 47 OK 36 63 58 99 2.1-5.8 1150/2.2=51, 403/402=47, ~87=43, 3155/3154=39...(14) H ARG 70 - QE PHE 47 poor 20 90 23 98 4.9-6.0 194/91=55, 4.7/311=51, 97/2.2=42, 4.7/312=31...(12) H ARG 70 - QE PHE 347 far 2 90 3 - 5.2-13.7 H GLN 91 - QE PHE 347 far 0 63 0 - 6.3-13.0 H GLU 41 - QE PHE 47 far 0 89 0 - 9.2-11.5 Violated in 1 structures by 0.06 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 - 2.7-15.1 HH2 TRP 72 - QD PHE 47 far 3 60 5 - 3.2-6.1 H GLU 67 - QD PHE 47 far 0 85 0 - 3.9-5.8 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 4.3-7.0 H TRP 72 - QD PHE 47 far 0 76 0 - 5.3-8.2 QE PHE 47 - QD PHE 347 far 0 100 0 - 5.4-10.9 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 5.7-14.2 HH2 TRP 72 - QD PHE 347 far 0 60 0 - 6.6-13.3 H TRP 72 - QD PHE 347 far 0 76 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 47 - QE PHE 347 far 0 100 0 - 5.4-10.9 HE21 GLN 105 - QE PHE 47 far 0 98 0 - 9.8-17.3 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.3-3.6 3.7=86, 3.0/131=42, 1975/306=33, 2487/2530=25...(11) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.0-8.0 HA PHE 47 - QD PHE 347 far 0 98 0 - 8.9-15.6 Violated in 4 structures by 0.01 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.5-3.1 2386=55, 3.0/302=52, 4.0/304=49, 4.0/2404=44...(12) HA GLN 91 - QD PHE 47 poor 14 60 23 - 4.3-9.0 HA LEU 65 - QD PHE 347 far 0 76 0 - 6.1-12.8 HA GLN 91 - QD PHE 347 far 0 60 0 - 6.4-15.6 HA LEU 89 - QD PHE 47 far 0 100 0 - 7.4-9.3 HA GLN 59 - QD PHE 347 far 0 92 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 15 assignments used, quality = 0.63: HA LEU 45 + QD PHE 47 OK 47 90 63 83 3.8-4.9 1958/4.3=39, 673/131=37, 7.5/1837=16, 748/1987=14...(9) HA ARG 66 + QD PHE 47 OK 30 81 38 99 3.9-5.9 8234/3165=50, 5.4/102=36, 8158/200=34, 6.3/304=28...(17) HA ARG 66 - QD PHE 347 far 2 81 3 - 4.3-13.4 HA LEU 84 - QD PHE 47 far 0 90 0 - 5.0-8.3 HA LEU 62 - QD PHE 47 far 0 100 0 - 5.2-8.4 HA LEU 62 - QD PHE 347 far 0 100 0 - 5.9-13.1 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 7.1-12.1 HA LEU 84 - QD PHE 347 far 0 90 0 - 8.4-12.1 HA LEU 45 - QD PHE 347 far 0 90 0 - 8.5-19.5 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 8.5-13.5 HA LYS 80 - QD PHE 47 far 0 97 0 - 8.7-12.5 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 9.0-11.4 HA2 GLY 94 - QD PHE 347 far 0 78 0 - 9.1-18.2 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.6-13.0 HA GLU 113 - QD PHE 47 far 0 85 0 - 9.9-13.8 Violated in 9 structures by 0.03 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 5 100 5 - 3.0-7.3 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 7.2-11.6 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 4 out of 7 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 1.3-3.5 440=100, 444/2.4=81, 421/4.5=48, 3294/3289=47...(32) H LEU 62 + QD PHE 92 OK 82 98 85 98 1.0-5.0 186=43, 3.0/1852=41, 187/2.2=39, 4.4/2308=35...(19) H LEU 62 + QD PHE 392 OK 36 98 38 98 3.0-8.8 882/8145=74, 4.4/8215=53, 887/8289=34, 186=18...(22) H LEU 93 + QD PHE 392 OK 22 100 30 72 3.9-11.9 1173/8215=23, 2399/8289=15, 7.9/1149=15, 1173/2308=14...(19) H GLN 64 - QD PHE 92 far 0 100 0 - 5.0-8.7 H GLN 64 - QD PHE 392 far 0 100 0 - 6.1-11.9 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 9.4-14.1 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 = 0.92: HA LEU 62 + QD PHE 92 OK 78 100 80 98 1.9-5.0 1852=45, 779/2308=42, 2368/2395=36, 3.0/186=30...(19) HA LEU 93 + QD PHE 92 OK 65 65 100 99 1.8-3.6 2.9/440=60, 3.9/3289=43, ~444=34, 3332/148=29...(19) HA3 GLY 94 - QD PHE 392 poor 14 98 48 30 2.3-13.6 2.9/432=8, 112/2.2=7, ~112=4, ~130=3...(10) HA GLU 113 - QD PHE 92 far 13 85 15 - 4.1-6.6 HA2 GLY 94 - QD PHE 392 poor 11 78 48 30 1.3-13.2 2.9/432=8, 112/2.2=5, ~112=5, ~130=3...(10) HA2 GLY 94 - QD PHE 92 far 8 78 10 - 4.3-6.7 HD3 PRO 112 - QD PHE 92 far 5 65 8 - 4.4-6.7 HA GLU 113 - QD PHE 392 far 4 85 5 - 1.2-11.2 HA LEU 93 - QD PHE 392 far 3 65 5 - 4.3-12.9 HA3 GLY 94 - QD PHE 92 far 2 98 3 - 4.5-7.2 HA LEU 62 - QD PHE 392 far 0 100 0 - 4.7-8.4 HD3 PRO 112 - QD PHE 392 far 0 65 0 - 7.0-11.7 HA ARG 66 - QD PHE 92 far 0 81 0 - 7.4-9.6 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.5-9.6 HA ARG 66 - QD PHE 392 far 0 81 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 3 out of 13 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 95 96 100 99 2.3-3.3 3.7=76, 3.6/440=37, 3230/2395=36, 3.0/129=29...(22) HA PRO 112 + QD PHE 92 OK 69 100 78 89 1.4-4.0 3742/1687=32, 111/2.2=24, 3744/3200=23, 3746/2308=18...(16) HA GLN 59 + QD PHE 392 OK 21 71 48 63 0.7-10.3 1604/8145=16, 111/2.2=13, 2195/8215=12, 877/186=6...(17) HA GLN 59 - QD PHE 92 poor 18 71 25 - 3.0-5.6 HA GLN 91 - QD PHE 392 poor 16 97 30 56 1.3-12.7 3.0/1149=32, 3219/8289=16, 3219/2395=7, 3.6/424=7...(10) HA PHE 92 - QD PHE 392 far 5 96 5 - 3.3-9.0 HA PRO 112 - QD PHE 392 far 0 100 0 - 5.4-10.2 HA GLN 91 - QD PHE 92 far 0 97 0 - 5.8-6.6 HB3 SER 111 - QD PHE 392 far 0 95 0 - 6.4-14.4 HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.1-8.9 HA GLN 105 - QD PHE 92 far 0 99 0 - 7.3-9.7 QA GLY 121 - QD PHE 392 far 0 100 0 - 8.9-15.9 HA ILE 100 - QD PHE 92 far 0 57 0 - 9.1-11.8 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 = 0.31: QE TYR 52 + QE PHE 92 OK 31 93 35 95 3.1-5.5 239/165=40, 46/110=38, 240/3349=37, 238/3977=36...(9) QE TYR 52 - QE PHE 392 far 0 93 0 - 5.5-8.1 Violated in 20 structures by 0.89 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 2.2-5.1 2.3/156=84, 116/2.2=74, ~168=62, 46/109=61...(18) HA PRO 58 - QE PHE 392 far 13 87 15 - 4.6-8.2 Violated in 2 structures by 0.03 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 3 out of 15 assignments used, quality = 0.74: HA PRO 112 + QE PHE 92 OK 45 97 58 82 2.5-5.0 3742/1688=31, 3746/166=24, 108/2.2=20, 3805/964=12...(14) HA GLN 59 + QE PHE 92 OK 37 95 45 87 1.0-5.0 4.9/156=25, 5.3/110=20, 877/187=16, 2197/162=16...(19) HA GLN 59 + QE PHE 392 OK 25 95 43 62 2.2-8.8 2195/8216=14, 1604/8146=14, 2.9/133=7, 2196/2302=7...(16) HA PHE 92 - QE PHE 392 far 6 73 8 - 2.9-9.2 HA GLN 91 - QE PHE 392 far 5 100 5 - 3.5-13.6 HA PHE 92 - QE PHE 92 far 0 73 0 - 4.4-5.0 HA PRO 112 - QE PHE 392 far 0 97 0 - 6.4-10.0 HA GLN 105 - QE PHE 92 far 0 100 0 - 6.9-9.5 QA GLY 121 - QE PHE 392 far 0 99 0 - 7.5-14.2 HB3 SER 111 - QE PHE 92 far 0 71 0 - 7.5-9.7 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.8-8.6 HB3 SER 111 - QE PHE 392 far 0 71 0 - 8.0-14.6 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.4-9.9 HA GLN 105 - QE PHE 392 far 0 100 0 - 9.0-16.5 QA GLY 106 - QE PHE 92 far 0 89 0 - 9.2-11.7 Violated in 1 structures by 0.03 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 3 out of 14 assignments used, quality = 0.79: HA LEU 93 + QE PHE 92 OK 58 65 93 96 1.3-4.7 3.9/164=58, 3332/165=42, ~440=36, 107/2.2=28...(11) HA GLU 113 + QE PHE 92 OK 30 85 45 79 3.1-6.3 3842/162=32, 8156/166=23, 7.5/1688=16, 3824/964=16...(11) HA LEU 62 + QE PHE 92 OK 27 100 28 97 3.0-6.7 779/166=57, 1852/2.2=43, 4.9/158=37, 3.0/187=33...(13) HA3 GLY 94 - QE PHE 392 poor 16 98 48 34 2.3-12.8 107/2.2=6, 4.9/160=6, ~432=5, 2.9/130=5...(11) HA2 GLY 94 - QE PHE 392 poor 12 78 48 31 3.2-12.9 4.9/160=6, ~432=5, 107/2.2=5, 2.9/130=5...(8) HA GLU 113 - QE PHE 392 far 11 85 13 - 3.3-10.0 HA LEU 93 - QE PHE 392 poor 9 65 40 34 2.9-12.1 2.9/158=10, 3.9/3290=6, 3.6/130=4, ~171=4...(9) HA3 GLY 94 - QE PHE 92 far 0 98 0 - 5.2-8.3 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 5.7-8.0 HA VAL 104 - QE PHE 92 far 0 87 0 - 5.8-8.9 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 5.8-8.0 HA LEU 62 - QE PHE 392 far 0 100 0 - 6.5-9.6 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 8.8-12.0 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.1-11.6 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 4 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 5 100 5 - 3.2-8.0 HD2 HIS 51 - HZ PHE 392 far 0 89 0 - 8.3-17.3 HD2 HIS 51 - HZ PHE 92 far 0 89 0 - 8.7-13.9 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 12 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 392 lone 3 93 45 6 1.5-11.9 856/162=3, 3.9/159=2, 3972/3973=2 HE22 GLN 59 - QE PHE 92 far 2 93 3 - 2.6-7.6 QD PHE 92 - QE PHE 392 far 2 87 3 - 3.0-7.3 HZ PHE 92 - QE PHE 392 far 0 99 0 - 3.2-8.0 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 6.7-9.9 H PHE 50 - QE PHE 392 far 0 100 0 - 7.6-15.3 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 7.8-15.1 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 8.2-11.9 H PHE 50 - QE PHE 92 far 0 100 0 - 9.1-12.7 HE22 GLN 107 - QE PHE 392 far 0 100 0 - 9.8-16.6 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 12 93 13 - 3.3-6.0 QE TYR 52 + HZ PHE 392 far 0 93 0 - 5.6-8.7 Violated in 18 structures by 0.90 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.72: HA PRO 58 + HZ PHE 92 OK 72 99 73 100 2.6-5.7 2.3/168=86, 3.8/169=61, 110/2.2=58, 2.3/170=51...(13) HA PRO 58 - HZ PHE 392 far 0 99 0 - 5.4-9.6 Violated in 5 structures by 0.15 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 10 assignments used, quality = 0.96: HA ALA 116 + HZ PHE 92 OK 96 97 100 98 1.6-3.0 3892=48, 2.1/176=48, 2136/168=34, 3890/169=33...(16) HA GLN 59 - HZ PHE 92 poor 20 81 30 82 2.5-6.0 4.9/168=28, 5.3/116=22, 5.9/169=19, 4.9/170=18...(14) HA ALA 116 - HZ PHE 392 far 5 97 5 - 3.9-9.0 HA GLN 59 - HZ PHE 392 far 4 81 5 - 3.9-10.2 HA ALA 115 - HZ PHE 92 far 2 100 3 - 4.1-6.5 HA LEU 89 - HZ PHE 392 far 0 100 0 - 6.3-13.7 HA ALA 115 - HZ PHE 392 far 0 100 0 - 6.6-13.6 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.8-8.5 QA GLY 106 - HZ PHE 92 far 0 89 0 - 9.0-12.5 HA LEU 65 - HZ PHE 392 far 0 89 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 HE3 TRP 72 - HZ2 TRP 372 far 0 100 0 - 6.1-15.6 HZ3 TRP 72 - HZ2 TRP 372 far 0 89 0 - 6.7-15.5 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 4.92 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.94: HA LEU 87 + HH2 TRP 72 OK 94 96 100 98 1.0-4.6 121/2.5=78, 3204/201=48, 4.0/205=45, 4.0/3090=43...(8) HA LEU 87 - HH2 TRP 372 far 0 96 0 - 7.9-13.9 HA CYS 49 - HH2 TRP 72 far 0 78 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.49: HA LEU 87 + HZ2 TRP 72 OK 49 100 53 94 2.5-6.8 120/2.5=57, 3.7/190=32, 6.3/3081=28, 6.1/3074=26...(11) HA LEU 87 - HZ2 TRP 372 far 0 100 0 - 8.2-15.0 Violated in 1 structures by 0.12 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 4.24 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.97: HB2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 2.4-3.9 4.2=100 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 = 0.88: HA CYS 69 + HE3 TRP 72 OK 88 98 95 95 1.1-2.1 213/2.5=58, 3.5/136=39, 2553/124=38, 2555/208=29...(9) HA CYS 69 - HE3 TRP 372 far 0 98 0 - 7.9-14.5 Violated in 0 structures by 0.00 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.97: HB3 TRP 72 + HE3 TRP 72 OK 97 99 100 98 2.4-4.0 4.2=78, 214/2.5=39, 2553/123=36, 2633/125=30...(13) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 7.7-12.5 HB3 TRP 72 - HE3 TRP 372 far 0 99 0 - 8.7-15.9 Violated in 1 structures by 0.01 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.81 A increased from 4.53 A): 1 out of 12 assignments used, quality = 0.92: QB ALA 43 + HE3 TRP 72 OK 92 98 95 99 2.9-5.0 2633/124=62, 1632/4.8=58, 2635/4.2=54, 1651/5.1=44...(8) QG ARG 66 - HE3 TRP 372 poor 20 65 30 - 2.8-16.8 ?HB3 LEU 73 - HE3 TRP 72 lone 6 46 100 13 2.3-5.0 258/5.3=9, 2633/124=3 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 6.2-9.3 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 7.1-9.0 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 7.3-21.9 QG ARG 48 - HE3 TRP 372 far 0 100 0 - 7.6-19.0 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 7.7-9.8 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.7-10.0 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 8.6-14.4 QB ALA 43 - HE3 TRP 372 far 0 98 0 - 9.0-14.7 Violated in 1 structures by 0.01 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 - 9.4-18.2 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 - 9.3-18.2 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.83: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.8-4.2 4.5=94, 3250/2.4=78, 4.6/440=50, 1170/2395=46...(26) H PHE 92 + QD PHE 392 OK 20 78 28 93 2.2-10.2 1170/8289=53, 413/1149=47, 2317/8215=27, 1166/8145=16...(15) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 5.34 A increased from 4.49 A): 4 out of 8 assignments used, quality = 1.00: H ALA 117 + QE PHE 92 OK 100 100 100 100 3.9-5.2 1295/1688=72, 533/964=64, 1294/162=62, 1290/156=52...(14) H GLY 94 + QE PHE 92 OK 63 90 70 100 3.4-7.0 5.0/164=71, 1181/165=45, 437/4.4=45, 432/2.2=45...(17) H ALA 61 + QE PHE 92 OK 38 57 68 100 2.2-6.3 2.9/158=85, ~171=54, 4.5/187=44, 6.7/166=41...(14) H GLY 94 + QE PHE 392 OK 28 90 48 66 1.8-11.8 432/2.2=14, 4.6/158=10, 2.9/112=10, 5.8/160=9...(17) H ALA 61 - QE PHE 392 poor 16 57 28 - 4.1-8.7 H ALA 117 - QE PHE 392 poor 13 100 23 58 2.7-10.1 1294/162=24, 1299/2302=21, 533/964=9, 3.6/3893=8...(9) H GLU 90 - QE PHE 392 far 5 96 5 - 5.7-13.9 H GLU 90 - QE PHE 92 far 0 96 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 + QE PHE 92 poor 19 68 28 - 4.1-6.0 H VAL 119 + QE PHE 392 far 0 68 0 - 5.2-11.6 Violated in 18 structures by 0.50 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 5.25 A increased from 4.42 A): 4 out of 8 assignments used, quality = 1.00: H LEU 62 + QE PHE 92 OK 96 99 98 100 1.8-5.6 187=79, 3.6/158=78, 4.4/166=68, 186/2.2=59...(23) H LEU 93 + QE PHE 92 OK 78 78 100 100 3.0-5.4 440/2.2=76, 4.7/164=74, 444/4.4=59, 6.4=55...(23) H LEU 62 + QE PHE 392 OK 27 99 28 98 4.2-8.0 882/8146=76, 4.4/8216=65, 186/2.2=24, 4.4/2302=23...(17) H LEU 93 + QE PHE 392 OK 21 78 40 68 1.5-11.5 1173/8216=23, 1173/2309=16, 4.0/158=11, 4.7/3290=8...(14) H GLN 64 - QE PHE 92 far 0 89 0 - 6.0-9.8 H GLN 64 - QE PHE 392 far 0 89 0 - 6.2-12.2 H ALA 102 - QE PHE 92 far 0 57 0 - 8.0-10.7 H ALA 102 - QE PHE 392 far 0 57 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 3 out of 8 assignments used, quality = 1.00: H ALA 116 + QE PHE 92 OK 97 97 100 100 1.8-4.0 982/1688=75, 964=72, 2.9/162=58, ~117=44...(24) H GLN 59 + QE PHE 92 OK 87 99 88 99 2.5-5.0 3.9/156=61, 3.5/110=58, 3.9/2175=35, 2.9/111=30...(22) H GLN 59 + QE PHE 392 OK 45 99 53 87 2.3-9.3 2.9/111=20, 1672/8146=17, 3.9/2175=14, 8308/2302=13...(24) H ALA 116 - QE PHE 392 far 17 97 18 - 3.1-9.3 H GLN 101 - QE PHE 92 far 0 100 0 - 6.7-9.5 H LEU 89 - QE PHE 392 far 0 96 0 - 6.8-12.1 H LEU 89 - QE PHE 92 far 0 96 0 - 6.8-8.5 H GLN 101 - QE PHE 392 far 0 100 0 - 8.3-13.7 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HE ARG 48 - HH2 TRP 72 poor 7 100 28 27 4.0-10.7 1345=19, 2.5/1982=9 Violated in 16 structures by 1.24 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 - 10.0-17.3 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 = 0.84: H ARG 70 + HE3 TRP 72 OK 84 100 93 91 3.4-5.1 3.5/123=74, 991/208=50, 222/8.7=16, 990/3094=6...(6) H ARG 70 - HE3 TRP 372 far 2 100 3 - 4.5-15.5 H GLU 41 - HE3 TRP 72 far 0 100 0 - 7.6-8.7 Violated in 3 structures by 0.02 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 5 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 0 100 0 - 5.4-9.8 H CYS 49 + HE3 TRP 72 far 0 90 0 - 7.5-10.3 H ARG 78 + HE3 TRP 72 far 0 89 0 - 7.8-12.3 H LEU 84 + HE3 TRP 372 far 0 100 0 - 7.8-15.1 H ARG 78 + HE3 TRP 372 far 0 89 0 - 8.4-17.3 Violated in 20 structures by 2.74 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 67 - HZ2 TRP 372 poor 16 100 38 44 1.9-20.2 2591/2602=36, 196/195=6, 1785/1787=3, 6.4/2432=2 HA LEU 86 - HZ2 TRP 72 far 4 76 5 - 4.1-10.3 HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 8.5-12.5 HA GLU 76 - HZ2 TRP 372 far 0 83 0 - 8.6-20.0 Violated in 6 structures by 0.38 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 far 2 100 3 - 5.4-19.3 HA LEU 68 + HZ2 TRP 72 far 0 100 0 - 6.9-11.3 HA GLU 90 + HZ2 TRP 72 far 0 71 0 - 7.0-11.4 HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 7.3-10.9 HA GLU 85 + HZ2 TRP 72 far 0 97 0 - 7.6-11.2 HA GLU 85 + HZ2 TRP 372 far 0 97 0 - 8.2-15.6 HA ALA 42 + HZ2 TRP 72 far 0 100 0 - 9.3-11.3 HA ALA 43 + HZ2 TRP 372 far 0 92 0 - 10.0-19.4 Violated in 20 structures by 1.35 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QD PHE 92 far 14 92 15 - 3.5-7.1 QE TYR 52 + QD PHE 392 far 0 92 0 - 5.7-9.4 Violated in 20 structures by 1.25 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 2.3-2.8 2.4=100 HB2 PHE 92 - QD PHE 392 far 2 83 3 - 3.9-10.2 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.7-10.4 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 6.5-12.9 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 8 assignments used, quality = 0.00: HB VAL 88 + QD PHE 92 far 2 100 3 - 4.9-6.8 HG3 GLU 60 + QD PHE 392 far 0 63 0 - 6.3-13.0 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 6.3-9.7 QB GLN 107 + QD PHE 92 far 0 65 0 - 7.5-11.0 HB VAL 88 + QD PHE 392 far 0 100 0 - 7.6-9.6 HB2 LEU 87 + QD PHE 392 far 0 100 0 - 8.3-13.8 HB2 LEU 87 + QD PHE 92 far 0 100 0 - 9.0-10.8 QG GLU 99 + QD PHE 92 far 0 96 0 - 9.8-11.6 Violated in 20 structures by 0.78 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): 4 out of 15 assignments used, quality = 0.99: QB ALA 61 + QD PHE 92 OK 88 89 100 99 1.7-4.0 158/2.2=77, 1598/2395=46, 171/3.8=45, 1597/2402=33...(17) HB3 PRO 112 + QD PHE 92 OK 88 100 90 98 1.9-4.7 8266/8215=55, 3796/2760=40, 2.3/108=29, 3751/2308=27...(17) HB2 LEU 93 + QD PHE 92 OK 53 83 65 99 3.5-5.6 3.1/3289=57, 4.0/440=52, ~164=40, 3.1/3296=34...(17) QB ALA 61 + QD PHE 392 OK 22 89 25 100 3.8-6.6 8145=88, 8146/2.2=80, 1598/8289=53, 1595/8215=45...(18) HB2 LEU 93 - QD PHE 392 poor 15 83 40 44 3.4-14.4 158/2.2=12, 171/3.8=6, 3.1/3296=6, 4.6/432=6...(12) HB3 GLU 113 - QD PHE 392 far 5 99 5 - 1.9-13.4 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.9-7.1 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 5.9-9.3 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.9-7.5 HG LEU 118 - QD PHE 392 far 0 73 0 - 6.0-13.6 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 6.2-8.8 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 6.8-14.3 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.0-12.6 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 9.9-12.9 HG LEU 122 - QD PHE 392 far 0 73 0 - 10.0-15.9 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 4 assignments used, quality = 0.96: QB ALA 115 + QD PHE 92 OK 79 99 80 100 1.9-3.5 1687=98, 1688/2.2=66, 1679/148=24, 1680/3200=19...(19) HG LEU 62 + QD PHE 92 OK 74 83 90 99 1.6-4.7 2.1/2308=47, ~166=35, 180/2.2=28, ~2309=27...(26) HG LEU 62 + QD PHE 392 OK 28 83 35 97 2.0-8.0 2.1/8215=74, ~8216=39, 2280/8289=17, 7.0/8145=15...(22) QB ALA 115 - QD PHE 392 far 0 99 0 - 5.0-9.8 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 1.3-3.2 2308=68, 166/2.2=59, 8212/2.4=44, 2374/2402=38...(30) QD2 LEU 62 + QD PHE 392 OK 45 100 45 100 2.9-5.3 8215=97, 8216/2.2=66, 1595/8145=42, 2361/8289=35...(31) Violated in 1 structures by 0.01 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 4.87 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 1.8-4.1 165/2.2=93, 3318/3289=68, 182/3.8=63, ~3349=60...(28) QD1 LEU 96 - QD PHE 392 far 5 100 5 - 5.0-10.1 Violated in 0 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.73 A increased from 3.14 A): 2 out of 4 assignments used, quality = 0.92: QD1 LEU 65 + QD PHE 92 OK 74 83 90 100 1.8-4.7 2395=72, 2.1/2402=55, 3230/3.7=42, 8286/2.4=42...(27) QD2 LEU 93 + QD PHE 92 OK 69 73 95 99 1.8-3.9 164/2.2=76, 3289=56, 4.7/440=34, 3318/148=30...(17) QD1 LEU 65 - QD PHE 392 far 0 83 0 - 4.4-6.7 QD2 LEU 93 - QD PHE 392 far 0 73 0 - 4.9-11.7 Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 4.42 A increased from 3.72 A): 2 out of 16 assignments used, quality = 0.97: QG1 VAL 88 + QD PHE 92 OK 94 100 95 99 2.8-5.1 2760=70, 2262/2308=50, 1169/4.5=36, 5.8/3192=29...(18) QD1 LEU 93 + QD PHE 92 OK 52 63 83 100 3.1-5.5 2.1/3289=75, ~164=61, 4.7/440=49, ~3290=42...(18) QD1 LEU 93 - QD PHE 392 poor 16 63 25 - 4.3-12.6 HB3 LEU 96 - QD PHE 92 far 14 95 15 - 3.0-7.4 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 5.3-7.5 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.3-7.0 HB3 LEU 96 - QD PHE 392 far 0 95 0 - 5.8-12.0 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 5.8-7.2 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 5.9-7.3 QD1 LEU 118 - QD PHE 392 far 0 71 0 - 6.1-12.8 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 6.1-10.2 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 6.1-12.3 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 8.0-13.0 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 8.0-9.9 QD2 LEU 86 - QD PHE 392 far 0 89 0 - 8.2-12.9 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.9-10.0 Violated in 1 structures by 0.01 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.27: QG1 VAL 119 + QD PHE 92 OK 27 65 45 93 3.3-5.5 3973/2.2=47, ~3977=36, 3319/148=34, 3972/3.8=23...(12) QG1 VAL 119 - QD PHE 392 far 0 65 0 - 5.8-10.3 QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.2-9.7 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 8.9-12.2 Violated in 12 structures by 0.31 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.75 A increased from 4.22 A): 4 out of 16 assignments used, quality = 0.99: HB2 PRO 112 + QD PHE 92 OK 92 93 100 99 1.4-5.0 2266/2308=47, 8264/8215=45, 3794/2760=42, 2.3/108=33...(17) HB3 PRO 58 + QD PHE 92 OK 80 98 83 99 2.8-5.7 ~156=62, ~110=50, 2175/2.2=48, ~2170=45...(18) HB3 PRO 58 + QD PHE 392 OK 31 98 45 71 1.9-9.4 8254=20, 2175/2.2=19, 8257/1656=14, 3.9/164=10...(13) QB GLN 59 + QD PHE 392 OK 28 68 53 80 2.1-11.0 7.0/8145=30, ~111=14, 3.2/164=11, 159/2.2=10...(18) HB2 PRO 112 - QD PHE 392 far 16 93 18 - 4.5-8.5 QB GLN 59 - QD PHE 92 poor 15 68 23 - 4.6-7.2 QB GLU 114 - QD PHE 392 far 1 57 3 - 5.0-12.7 HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.6-7.8 QB GLU 114 - QD PHE 92 far 0 57 0 - 5.9-7.8 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 6.5-9.1 QB GLN 105 - QD PHE 92 far 0 97 0 - 7.7-10.3 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 8.3-10.8 HG2 PRO 109 - QD PHE 392 far 0 78 0 - 8.4-15.6 HB2 GLN 101 - QD PHE 392 far 0 65 0 - 8.8-14.2 QB GLN 105 - QD PHE 392 far 0 97 0 - 9.3-16.8 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 5.50 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + QD PHE 92 OK 94 99 95 100 3.2-5.7 3349/2.2=95, 2.1/148=90, ~165=79, ~3354=72...(21) QD2 LEU 96 - QD PHE 392 poor 17 99 38 46 4.8-9.0 1746/8145=20, 8178/8254=8, 3311/1721=6, 1112/445=5...(11) Violated in 1 structures by 0.01 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.72 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 19 83 23 - 2.5-10.0 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 6.3-11.6 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 8.6-14.5 Violated in 0 structures by 0.00 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 97 + QE PHE 92 far 0 65 0 - 5.2-7.6 HD3 PRO 97 + QE PHE 392 far 0 65 0 - 5.9-10.8 Violated in 20 structures by 2.17 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 12 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 1.9-4.4 168/2.2=83, 2.3/110=58, 2170=51, ~169=48...(27) HB2 PRO 58 - QE PHE 392 poor 20 100 20 - 3.7-7.4 HG2 GLN 101 - QE PHE 92 far 9 92 10 - 4.1-8.2 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 5.1-12.2 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 5.6-12.0 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 5.7-9.6 QG GLN 105 - QE PHE 392 far 0 97 0 - 6.1-14.1 QG GLN 105 - QE PHE 92 far 0 97 0 - 6.3-8.8 HG2 GLU 114 - QE PHE 392 far 0 100 0 - 6.3-14.7 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.8-9.0 HB2 PRO 98 - QE PHE 92 far 0 97 0 - 9.4-13.5 HB2 PRO 98 - QE PHE 392 far 0 97 0 - 9.6-17.9 Violated in 1 structures by 0.02 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 16 assignments used, quality = 0.47: HG2 PRO 58 + QE PHE 92 OK 33 87 38 100 3.6-5.9 169/2.2=77, 2.3/156=65, ~168=46, 3.8/110=41...(22) HB VAL 119 + QE PHE 92 OK 22 98 23 99 3.0-6.7 2.1/3973=70, 2.1/3977=48, ~174=47, ~181=47...(9) HG2 PRO 58 - QE PHE 392 poor 11 87 25 51 2.0-9.4 2.3/2175=13, ~8254=9, 2.3/2170=8, 5.9/111=7...(11) HG3 GLU 114 - QE PHE 392 far 0 98 0 - 5.1-13.6 HB2 LEU 89 - QE PHE 392 far 0 95 0 - 5.6-13.2 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 5.6-8.9 HB VAL 119 - QE PHE 392 far 0 98 0 - 6.0-10.9 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.0-8.6 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.2-10.0 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 7.3-9.3 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.9-11.4 HG2 PRO 97 - QE PHE 392 far 0 100 0 - 8.0-12.6 QG GLU 54 - QE PHE 92 far 0 92 0 - 8.2-10.8 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 8.7-14.3 QG GLU 54 - QE PHE 392 far 0 92 0 - 9.2-12.2 QB GLN 107 - QE PHE 392 far 0 83 0 - 10.0-15.1 Violated in 16 structures by 0.30 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 15 assignments used, quality = 0.48: QB ALA 61 + QE PHE 92 OK 48 89 60 90 2.5-5.0 171/2.2=39, 1666=33, 1595/166=23, 1605/110=22...(18) HB3 PRO 112 - QE PHE 92 far 15 100 15 - 3.4-5.9 HB2 LEU 93 - QE PHE 392 poor 7 83 38 23 1.4-14.0 171/2.2=5, 3.1/3290=5, 144/2.2=2, ~3296=2...(10) HB3 GLU 113 - QE PHE 392 far 5 99 5 - 3.5-12.3 HB2 LEU 93 - QE PHE 92 far 4 83 5 - 3.7-7.1 HG LEU 118 - QE PHE 92 far 0 73 0 - 4.0-5.8 HG LEU 118 - QE PHE 392 far 0 73 0 - 5.0-12.7 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.1-7.1 QB ALA 61 - QE PHE 392 far 0 89 0 - 5.1-7.4 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 5.4-8.4 HB3 PRO 112 - QE PHE 392 far 0 100 0 - 6.8-9.4 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.1-11.0 HB3 PRO 109 - QE PHE 392 far 0 73 0 - 7.6-13.9 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.0-11.8 HG LEU 122 - QE PHE 392 far 0 73 0 - 9.2-14.8 Violated in 17 structures by 0.38 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 5 out of 15 assignments used, quality = 0.98: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 1.9-4.2 1.8/156=70, 2.3/110=52, ~168=52, 170/2.2=45...(24) HB2 PRO 112 + QE PHE 92 OK 45 99 50 91 2.7-5.9 2266/166=48, 2.3/111=34, 8264/8216=32, 152/2.2=21...(12) HB3 PRO 58 + QE PHE 392 OK 30 92 43 76 2.4-7.6 8257/1657=24, 8252/3893=20, 8254/2.2=15, 2138/162=13...(13) QB GLN 59 + QE PHE 392 OK 26 83 45 70 1.2-9.6 2.5/111=18, 7.0/8146=15, 3.2/133=9, 8137/162=9...(19) QB GLN 59 + QE PHE 92 OK 25 83 33 93 2.9-6.1 5.4/156=30, 5.4/110=28, 2.5/111=26, 8137/162=23...(18) QB GLU 114 - QE PHE 392 far 0 73 0 - 4.8-12.4 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 5.0-7.8 QB GLU 114 - QE PHE 92 far 0 73 0 - 5.1-6.9 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 6.0-8.5 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 6.9-9.7 QB GLN 105 - QE PHE 392 far 0 100 0 - 7.7-15.9 QB GLN 105 - QE PHE 92 far 0 100 0 - 7.7-9.8 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 8.2-11.9 HG2 PRO 109 - QE PHE 392 far 0 90 0 - 9.1-15.1 HG3 PRO 98 - QE PHE 392 far 0 96 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 5.28 A increased from 4.22 A): 2 out of 3 assignments used, quality = 0.98: QB ALA 95 + QE PHE 92 OK 98 98 100 100 3.0-5.7 5.7/165=55, 1716/5.6=53, 5.7/3349=51, 1728/6.5=35...(19) QB ALA 95 + QE PHE 392 OK 25 98 45 56 1.1-7.5 3311/3349=22, 3310/8146=18, 4.9/112=7, 5.8/130=5...(12) QG ARG 48 - QE PHE 92 far 0 100 0 - 8.8-14.5 Violated in 0 structures by 0.00 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 1.7-2.6 176/2.2=57, 4.6/1688=39, 1657=38, ~117=37...(27) QB ALA 116 + QE PHE 392 OK 34 90 48 80 1.7-6.0 1618/8216=26, 1657=16, 176/2.2=12, 8140/3354=12...(21) HG3 GLN 91 - QE PHE 392 far 2 90 3 - 4.4-11.6 QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.5-8.0 QG2 THR 56 - QE PHE 392 far 0 83 0 - 5.8-10.7 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.8-9.9 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 4.22 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 1.7-4.1 3973=99, 174/2.2=82, 3951/165=65, 3949/3349=57...(19) QG1 VAL 119 - QE PHE 392 far 0 100 0 - 4.9-9.2 QG2 VAL 88 - QE PHE 92 far 0 90 0 - 6.9-8.1 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.41: QD2 LEU 93 + QE PHE 92 OK 41 60 80 86 1.5-4.7 3318/165=29, 3289/2.2=29, 3290=23, ~3296=17...(14) QD2 LEU 93 - QE PHE 392 poor 18 60 30 - 3.3-11.4 QD1 LEU 65 - QE PHE 92 far 5 92 5 - 3.7-6.4 QD1 LEU 65 - QE PHE 392 far 0 92 0 - 4.1-8.4 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.1-11.7 QD1 LEU 87 - QE PHE 392 far 0 60 0 - 9.4-12.1 Violated in 10 structures by 0.30 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 1.5-3.6 3354=64, 2.1/3349=59, 182/2.2=55, 3951/3973=50...(27) QD1 LEU 96 - QE PHE 392 far 5 100 5 - 3.5-9.2 Violated in 2 structures by 0.03 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.14 A increased from 3.90 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + QE PHE 92 OK 97 100 98 100 1.7-4.5 2309=66, 2308/2.2=55, 1595/158=39, 8212/4.4=34...(28) QD2 LEU 62 - QE PHE 392 poor 20 100 20 - 4.4-6.3 Violated in 2 structures by 0.08 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.35 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QE PHE 92 OK 95 100 95 100 1.7-4.3 3349=100, 2.1/165=85, 3949/3973=63, 183/2.2=48...(20) QD2 LEU 96 - QE PHE 392 far 5 100 5 - 3.5-7.4 Violated in 0 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 10 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 1.3-4.2 2.3/169=62, 156/2.2=54, 2.3/116=49, 1.8/170=39...(20) HB2 PRO 58 - HZ PHE 392 far 0 100 0 - 4.9-8.5 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 5.0-8.8 HG2 GLN 101 - HZ PHE 392 far 0 92 0 - 5.3-13.5 QG GLN 105 - HZ PHE 392 far 0 97 0 - 6.0-15.8 HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 6.5-14.3 QG GLN 105 - HZ PHE 92 far 0 97 0 - 6.7-10.8 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 6.9-11.4 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 7.7-10.6 HG2 GLU 114 - HZ PHE 392 far 0 100 0 - 8.7-16.6 Violated in 2 structures by 0.05 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 1 out of 14 assignments used, quality = 0.58: HG2 PRO 58 + HZ PHE 92 OK 58 87 68 99 2.8-5.3 2.3/168=68, 3.8/116=38, 2.3/170=38, 3890/117=34...(15) HB VAL 119 - HZ PHE 92 far 5 98 5 - 3.1-6.5 HG2 PRO 58 - HZ PHE 392 far 4 87 5 - 4.3-10.1 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 6.7-10.1 HB VAL 119 - HZ PHE 392 far 0 98 0 - 7.0-11.5 HB2 LEU 89 - HZ PHE 392 far 0 95 0 - 7.1-15.6 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 7.4-9.9 HG3 GLU 114 - HZ PHE 392 far 0 98 0 - 7.5-15.4 QB GLN 107 - HZ PHE 92 far 0 83 0 - 7.6-10.3 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 7.9-10.5 QG GLU 54 - HZ PHE 92 far 0 92 0 - 8.5-12.0 HG2 PRO 97 - HZ PHE 392 far 0 100 0 - 8.6-13.3 QG GLU 54 - HZ PHE 392 far 0 92 0 - 9.5-13.1 HB2 GLN 64 - HZ PHE 92 far 0 100 0 - 9.9-13.5 Violated in 19 structures by 0.57 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 4.28 A increased from 3.61 A): 2 out of 14 assignments used, quality = 0.90: HB3 PRO 58 + HZ PHE 92 OK 87 92 95 100 1.4-4.2 1.8/168=91, 2.3/169=81, 2.3/116=68, ~156=52...(18) QB GLN 59 + HZ PHE 92 OK 25 83 33 93 3.6-7.2 5.4/168=39, 5.4/116=35, 8137/176=30, 6.4/169=28...(14) HB3 PRO 58 - HZ PHE 392 far 14 92 15 - 4.3-8.1 QB GLN 59 - HZ PHE 392 poor 11 83 25 53 1.8-10.8 2275/8306=18, ~111=12, 159/2.2=9, 8137/176=7...(10) HB2 PRO 112 - HZ PHE 92 far 10 99 10 - 4.7-7.7 QB GLU 114 - HZ PHE 92 far 0 73 0 - 6.2-8.4 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 6.6-9.9 QB GLU 114 - HZ PHE 392 far 0 73 0 - 6.7-13.9 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 6.9-10.3 QB GLN 105 - HZ PHE 92 far 0 100 0 - 7.5-11.3 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 7.6-10.4 QB GLN 105 - HZ PHE 392 far 0 100 0 - 7.7-17.7 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 8.4-13.2 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 14 assignments used, quality = 0.46: QB ALA 61 + HZ PHE 92 OK 46 89 55 95 3.8-6.1 158/2.2=77, 1605/116=45, 144/3.8=17, ~869=11...(15) HB2 LEU 93 - HZ PHE 392 poor 6 83 35 21 1.3-16.2 158/2.2=12, ~3290=4, 144/3.8=3, ~112=2 HB2 LEU 93 - HZ PHE 92 far 4 83 5 - 4.7-8.9 HG LEU 118 - HZ PHE 92 far 4 73 5 - 4.5-6.9 HB3 PRO 112 - HZ PHE 92 far 2 100 3 - 4.6-7.9 HG LEU 118 - HZ PHE 392 far 0 73 0 - 5.6-13.9 QB ALA 61 - HZ PHE 392 far 0 89 0 - 5.7-8.5 HB3 GLU 113 - HZ PHE 392 far 0 99 0 - 5.8-14.1 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 6.3-9.0 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 7.3-10.0 HG LEU 122 - HZ PHE 92 far 0 73 0 - 7.7-10.9 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 7.9-12.1 HB3 PRO 112 - HZ PHE 392 far 0 100 0 - 8.3-11.3 HB3 PRO 109 - HZ PHE 392 far 0 73 0 - 9.4-15.6 Violated in 18 structures by 0.48 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.72 A increased from 3.50 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 1.8-3.9 2.1/181=68, 3973/2.2=60, 3972=56, 3951/182=43...(19) QG1 VAL 119 - HZ PHE 392 far 0 100 0 - 5.8-10.0 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 8.8-9.9 QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 9.7-12.4 Violated in 3 structures by 0.05 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 99 1.0-3.4 2.1/117=64, 162/2.2=49, 8140/182=29, 2132/168=29...(19) QB ALA 116 - HZ PHE 392 poor 19 90 33 66 1.5-6.8 8301/8306=43, 162/2.2=19, 8133=6, 8324/3892=5...(10) QG2 THR 56 - HZ PHE 392 far 0 83 0 - 6.2-12.2 HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 6.2-14.2 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 6.7-9.1 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 5.27 A increased from 4.21 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 115 + HZ PHE 92 OK 100 100 100 100 1.8-5.5 1688/2.2=99, 1687/3.8=83, 1679/182=62, 4.6/176=57...(11) HG LEU 62 + HZ PHE 92 OK 63 92 70 99 3.7-7.3 ~166=69, ~2309=53, 180/2.2=36, 2298/3.8=35...(11) HG LEU 62 - HZ PHE 392 far 5 92 5 - 5.6-9.6 QB ALA 115 - HZ PHE 392 far 0 100 0 - 6.1-10.3 Violated in 0 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.88: QB ALA 115 + QE PHE 92 OK 78 100 80 97 1.3-3.4 1688=66, 1687/2.2=54, 1679/165=28, 982/964=22...(15) HG LEU 62 + QE PHE 92 OK 44 92 55 88 1.9-5.3 2.1/166=43, 145/2.2=21, ~2308=20, ~147=20...(17) HG LEU 62 - QE PHE 392 far 0 92 0 - 4.2-7.7 QB ALA 115 - QE PHE 392 far 0 100 0 - 5.5-9.2 QB ALA 55 - QE PHE 92 far 0 71 0 - 9.9-11.9 QB ALA 55 - QE PHE 392 far 0 71 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.58: QG2 VAL 119 + HZ PHE 92 OK 58 97 60 100 2.5-5.0 2.1/174=70, 2.1/3966=39, 3977/2.2=38, 2131/168=38...(19) QG2 VAL 119 - HZ PHE 392 far 2 97 3 - 3.8-9.0 HG LEU 65 - HZ PHE 92 far 0 90 0 - 7.4-12.0 HG LEU 65 - HZ PHE 392 far 0 90 0 - 8.2-12.9 Violated in 9 structures by 0.17 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HZ PHE 92 OK 95 100 95 100 1.4-3.9 165/2.2=85, 3951/174=72, 1754/181=58, 2.1/183=55...(15) QD1 LEU 96 - HZ PHE 392 far 7 100 8 - 4.3-10.2 Violated in 3 structures by 0.11 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 5.23 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.91: QD2 LEU 96 + HZ PHE 92 OK 91 93 98 100 2.0-5.0 2.1/182=92, 3349/2.2=87, 3949/174=83, 1753/181=78...(10) QD2 LEU 96 - HZ PHE 392 far 16 93 18 - 3.6-8.2 Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 7 assignments used, quality = 0.21: HD2 ARG 44 + HH2 TRP 72 OK 21 81 28 96 4.4-6.0 185/2.5=72, ~186=45, ~199=36, 1.8/200=28...(7) HD3 PRO 75 - HH2 TRP 372 far 9 68 13 - 4.2-19.4 HD2 ARG 70 - HH2 TRP 372 far 0 73 0 - 5.3-19.9 QD ARG 74 - HH2 TRP 372 far 0 98 0 - 6.8-15.9 HD2 ARG 70 - HH2 TRP 72 far 0 73 0 - 7.6-12.0 QD ARG 74 - HH2 TRP 72 far 0 98 0 - 8.0-10.9 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 8.4-10.7 Violated in 20 structures by 0.74 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.33: HD2 ARG 44 + HZ2 TRP 72 OK 33 83 40 99 4.3-5.3 1.8/186=65, 184/2.5=64, 3.0/199=58, ~253=37...(11) HD2 ARG 70 - HZ2 TRP 372 poor 16 71 23 - 4.0-20.6 HD3 PRO 75 - HZ2 TRP 372 poor 14 71 20 - 2.1-19.6 QD ARG 74 - HZ2 TRP 372 far 2 99 3 - 4.7-16.4 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.8-10.4 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 8.3-12.2 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 9.3-10.9 Violated in 20 structures by 0.58 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.54 A increased from 3.82 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 44 + HZ2 TRP 72 OK 100 100 100 100 2.7-4.0 1.8/185=87, 3.0/199=68, ~184=52, 1836/2.8=50...(12) HB2 CYS 69 - HZ2 TRP 72 far 17 99 18 - 3.5-6.8 HB2 CYS 69 - HZ2 TRP 372 lone 3 99 30 10 3.8-13.2 4.7/195=5, 200/2.5=2, 2550=1, 2546/2438=1 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 5.4-7.7 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 8.6-17.4 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 5 assignments used, quality = 0.00: HB3 CYS 69 + HZ2 TRP 72 far 7 68 10 - 1.9-7.3 HB3 CYS 69 + HZ2 TRP 372 far 5 68 8 - 2.7-14.0 QB GLU 90 + HZ2 TRP 72 far 5 97 5 - 4.0-8.3 QB GLU 90 + HZ2 TRP 372 far 0 97 0 - 8.6-17.8 HG3 GLN 64 + HZ2 TRP 372 far 0 100 0 - 9.1-21.1 Violated in 17 structures by 0.69 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 76 + HZ2 TRP 372 far 0 99 0 - 7.2-18.6 HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 7.8-8.7 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 8.1-14.6 HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 8.1-13.8 HG2 GLU 41 + HZ2 TRP 72 far 0 71 0 - 8.9-11.0 HB2 GLN 64 + HZ2 TRP 372 far 0 99 0 - 9.0-19.7 HB2 GLN 64 + HZ2 TRP 72 far 0 99 0 - 9.0-14.6 Violated in 20 structures by 2.63 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 2 out of 16 assignments used, quality = 0.57: HG LEU 87 + HZ2 TRP 72 OK 35 68 55 94 1.7-5.6 3.7/121=44, 203/2.5=29, ~205=25, ~204=25...(14) HG LEU 86 + HZ2 TRP 72 OK 33 76 45 97 1.4-7.9 2.1/3081=53, 264/2.8=43, 3.0/3074=38, 3.0/3072=35...(13) HB2 LEU 86 - HZ2 TRP 72 far 7 87 8 - 3.6-8.4 QB LEU 84 - HZ2 TRP 372 far 5 65 8 - 3.9-12.7 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 4.6-12.9 HG LEU 87 - HZ2 TRP 372 far 0 68 0 - 5.4-12.6 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 5.4-8.1 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 5.8-8.3 HB3 ARG 74 - HZ2 TRP 372 far 0 92 0 - 5.9-18.8 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.3-7.4 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 7.2-9.5 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 8.1-10.0 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 8.5-12.3 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 8.8-11.2 HG LEU 86 - HZ2 TRP 372 far 0 76 0 - 9.4-17.8 HB2 LEU 86 - HZ2 TRP 372 far 0 87 0 - 9.4-18.9 Violated in 4 structures by 0.14 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 4.16 A increased from 3.91 A): 1 out of 8 assignments used, quality = 0.64: ?HB3 LEU 73 + HZ2 TRP 72 OK 64 84 93 82 3.0-4.3 255/2.8=72, 1781/198=28, 3051/193=4, 853/1935=3 HB3 LEU 86 - HZ2 TRP 72 far 15 100 15 - 4.1-9.8 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 5.9-11.1 HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 6.7-15.3 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 6.7-13.2 HB3 LEU 62 - HZ2 TRP 372 far 0 73 0 - 8.4-18.8 HB3 LEU 86 - HZ2 TRP 372 far 0 100 0 - 9.3-17.9 Violated in 1 structures by 0.01 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 4.33 A increased from 3.85 A): 3 out of 6 assignments used, quality = 0.93: ?HB3 LEU 73 + HZ2 TRP 72 OK 77 100 95 81 3.0-4.3 1894/198=38, 215/4.3=27, 204/2.5=23, 2649/1853=17...(8) QD2 LEU 87 + HZ2 TRP 72 OK 47 100 48 99 1.7-5.6 4.0/121=50, 204/2.5=49, 2.1/190=42, ~205=31...(18) QD2 LEU 87 + HZ2 TRP 372 OK 41 100 45 91 3.1-9.2 8227=58, 8228/5.0=40, 204/2.5=20, 8222/1787=20...(11) HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 5.4-13.0 HG LEU 65 - HZ2 TRP 372 far 0 65 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 2 out of 10 assignments used, quality = 0.88: ?HB3 LEU 73 + HZ2 TRP 72 OK 76 100 93 82 3.0-4.3 224/5.0=60, 259/2.8=54, 2562/2549=1 QD2 LEU 86 + HZ2 TRP 72 OK 52 99 53 99 1.9-7.6 2.1/3081=60, 3.1/3074=43, 3.1/3072=39, 3078=38...(15) QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 5.5-8.4 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 5.6-10.0 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 6.1-12.7 QD2 LEU 86 - HZ2 TRP 372 far 0 99 0 - 6.3-13.1 QG1 VAL 77 - HZ2 TRP 372 far 0 99 0 - 6.5-12.8 QG2 VAL 77 - HZ2 TRP 372 far 0 97 0 - 6.7-13.9 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.34 A increased from 4.09 A): 2 out of 4 assignments used, quality = 0.85: ?HB3 LEU 73 + HZ2 TRP 72 OK 75 92 95 86 3.0-4.3 225/5.0=58, 260/2.8=54, 2650/1853=28 QD1 LEU 86 + HZ2 TRP 72 OK 37 71 53 99 1.9-5.3 3081=57, 3.1/3074=47, 3.1/3072=42, 2.1/190=40...(16) QD1 LEU 86 - HZ2 TRP 372 far 0 71 0 - 7.3-15.5 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 = 0.94: HB3 ARG 44 + HZ2 TRP 72 OK 80 100 80 100 3.1-5.0 2.9/199=73, 3.6/185=67, 3.6/186=60, ~263=33...(12) QD1 LEU 73 + HZ2 TRP 72 OK 48 96 50 100 2.0-6.1 3.1/191=73, 2.1/198=69, ~207=41, ~1791=39...(28) QD1 LEU 73 + HZ2 TRP 372 OK 27 96 45 62 2.1-9.9 1926=19, 3110/8227=19, 2.1/198=12, 206/2.5=9...(9) ?HB3 LEU 73 + HZ2 TRP 72 OK 25 41 100 61 3.0-4.3 1777/198=14, 261/2.8=13, 210/5.0=11, 206/2.5=10...(10) ?HB3 LEU 73 - HZ2 TRP 372 far 1 41 3 - 5.3-15.1 QD2 LEU 62 - HZ2 TRP 372 far 0 99 0 - 7.4-13.8 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 8.3-12.0 HB3 ARG 44 - HZ2 TRP 372 far 0 100 0 - 9.5-18.9 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 4.49 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 2.1-4.5 3.1/191=68, 3068/3081=60, 207/2.5=53, 1791/2.8=49...(26) QD2 LEU 73 - HZ2 TRP 372 poor 17 99 25 69 3.5-10.8 3134/8227=25, 8187/3078=19, 2.1/1926=15, 207/2.5=9...(11) Violated in 3 structures by 0.01 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.51: HG3 ARG 44 + HZ2 TRP 72 OK 51 97 53 99 2.8-5.6 3.0/185=65, 3.0/186=56, 263/2.8=45, ~184=35...(15) Violated in 18 structures by 0.43 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 5.02 A increased from 4.23 A): 2 out of 6 assignments used, quality = 0.95: HB2 CYS 69 + HH2 TRP 72 OK 80 99 98 83 2.6-5.6 ~213=50, 2550=40, 1.8/2549=28, 2563/205=14...(6) HD3 ARG 44 + HH2 TRP 72 OK 75 100 75 100 3.3-5.7 1.8/184=93, 186/2.5=79, ~185=65, ~199=49...(9) HB2 CYS 69 - HH2 TRP 372 lone 5 99 33 14 3.6-12.2 2546/3823=6, 186/2.5=2, 2563/205=2, 2563/3095=2 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 6.2-8.7 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 8.2-11.8 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 9.3-16.7 Violated in 0 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.26: QB GLU 90 + HH2 TRP 72 OK 26 100 53 49 2.8-6.4 3204/120=27, 3205=24, 3205/2.5=9 QB GLU 90 - HH2 TRP 372 far 0 100 0 - 6.9-16.4 HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 7.6-10.5 HG3 GLN 71 - HH2 TRP 372 far 0 65 0 - 7.8-17.7 HG3 GLN 64 - HH2 TRP 372 far 0 99 0 - 9.4-19.2 Violated in 6 structures by 0.18 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 67 + HH2 TRP 372 far 0 93 0 - 6.5-20.7 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 6.8-11.5 HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 7.6-8.6 HG3 GLU 76 + HH2 TRP 72 far 0 90 0 - 8.1-15.6 HG3 GLU 85 + HH2 TRP 372 far 0 98 0 - 8.4-16.0 HB2 GLN 64 + HH2 TRP 372 far 0 92 0 - 8.7-17.9 HG3 GLU 76 + HH2 TRP 372 far 0 90 0 - 9.4-18.6 HG3 GLU 67 + HH2 TRP 72 far 0 93 0 - 9.7-12.8 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 9.7-10.6 Violated in 20 structures by 1.87 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 = 0.79: HG LEU 87 + HH2 TRP 72 OK 67 68 100 99 1.2-4.9 2.1/205=57, 3.7/120=54, 2.1/3090=54, 190/2.5=44...(14) HG LEU 86 + HH2 TRP 72 OK 36 76 48 99 2.6-7.5 ~3081=48, 190/2.5=41, 264/5.0=41, ~3072=39...(13) QB LEU 84 - HH2 TRP 72 poor 15 65 23 - 3.3-7.4 HB2 LEU 86 - HH2 TRP 72 far 13 87 15 - 4.7-6.5 QB LEU 84 - HH2 TRP 372 poor 12 65 48 40 3.1-11.9 3114/3090=13, 2.3/205=8, 3114/204=7, 3117/3095=7...(9) QB ARG 48 - HH2 TRP 72 far 5 100 5 - 4.6-8.1 HG LEU 87 - HH2 TRP 372 far 2 68 3 - 5.0-11.2 QE MET 83 - HH2 TRP 372 far 0 98 0 - 5.8-13.1 QE MET 83 - HH2 TRP 72 far 0 98 0 - 5.9-8.3 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 7.6-12.2 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 8.1-10.9 HB3 ARG 74 - HH2 TRP 372 far 0 92 0 - 8.2-18.6 HG LEU 86 - HH2 TRP 372 far 0 76 0 - 8.3-16.6 HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 8.5-17.5 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 8.6-11.0 Violated in 2 structures by 0.01 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.43: QD2 LEU 87 + HH2 TRP 72 OK 43 100 48 91 1.4-4.8 3090=51, 2.1/205=28, 4.0/120=22, 2.1/203=19...(13) ?HB3 LEU 73 - HH2 TRP 72 poor 18 100 30 61 2.7-5.0 192/2.5=28, 215/2.4=21, 1894/207=19, 1933/205=8...(6) QD2 LEU 87 - HH2 TRP 372 poor 18 100 25 72 2.9-8.0 8227/2.5=43, 8228/4.3=25, 3090=19, 3116/3095=5...(10) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 6.1-10.8 HG LEU 65 - HH2 TRP 372 far 0 65 0 - 7.3-13.5 Violated in 19 structures by 1.13 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 4.16 A increased from 3.91 A): 2 out of 10 assignments used, quality = 0.96: QD1 LEU 87 + HH2 TRP 72 OK 94 100 95 99 1.5-5.0 2.1/3090=49, 4.0/120=40, 2.1/203=35, 3095=34...(20) ?HB3 LEU 73 + HH2 TRP 72 OK 32 95 68 51 2.7-5.0 216/2.4=20, 209/4.3=18, 1932/207=12, 2563/200=6...(6) QD1 LEU 84 - HH2 TRP 72 far 18 100 18 - 3.5-6.9 QD1 LEU 87 - HH2 TRP 372 far 15 100 15 - 4.0-8.2 QD1 LEU 84 - HH2 TRP 372 poor 13 100 40 33 1.8-12.1 3067/1787=9, 2.3/203=6, 3109/3090=5, 8312/1926=5...(7) QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 5.2-8.4 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 6.3-9.6 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.6-11.3 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 7.9-11.1 Violated in 2 structures by 0.01 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 5.03 A increased from 4.47 A): 4 out of 7 assignments used, quality = 0.95: HB3 ARG 44 + HH2 TRP 72 OK 76 100 78 98 3.4-5.7 3.6/184=71, ~199=50, 195/2.5=35, 3.6/200=29...(11) QD1 LEU 73 + HH2 TRP 72 OK 65 96 68 100 2.2-6.5 2.1/207=69, ~198=49, ~191=49, ~218=48...(25) QD1 LEU 73 + HH2 TRP 372 OK 28 96 40 72 3.0-9.6 8280/3090=37, 1926/2.5=16, 2.1/207=12, 3110/204=9...(13) ?HB3 LEU 73 + HH2 TRP 72 OK 22 41 98 56 2.7-5.0 1777/207=14, 210/4.3=13, 195/2.5=13, 217/2.4=13...(7) QD2 LEU 62 - HH2 TRP 372 far 2 99 3 - 5.6-12.2 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.84 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 1.7-4.1 198/2.5=67, 218/2.4=60, 211/4.3=60, ~191=45...(25) QD2 LEU 73 - HH2 TRP 372 poor 17 99 23 76 3.8-10.1 8186/3095=22, 8187/3078=20, 3134/3090=17, 3134/204=12...(13) Violated in 2 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.88 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 2.3-5.0 2555/123=80, 991/136=75, 1894/211=75, 753/6.3=59...(10) QD2 LEU 68 - HE3 TRP 72 far 16 90 18 - 5.1-7.3 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 6.5-10.5 QD2 LEU 68 - HE3 TRP 372 far 0 90 0 - 7.9-15.2 HG LEU 65 - HE3 TRP 372 far 0 71 0 - 9.5-15.2 Violated in 2 structures by 0.01 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 90 96 98 96 2.3-5.0 2636/4.2=55, 2634/124=40, 216/2.5=33, 2556/123=32...(11) QD1 LEU 87 + HE3 TRP 72 OK 53 76 73 96 2.8-6.1 216/2.5=34, 3133/211=31, 2.1/3089=30, ~3089=28...(14) HG LEU 73 + HE3 TRP 72 OK 31 60 53 100 3.4-6.9 2.1/211=82, 3.0/208=61, ~218=40, 2.1/1925=40...(15) QD1 LEU 84 + HE3 TRP 72 OK 26 76 43 82 2.5-7.3 3067/211=36, 8321/136=32, 2997/1925=19, 1933/208=15...(10) QD1 LEU 84 - HE3 TRP 372 far 4 76 5 - 3.9-12.3 QD1 LEU 87 - HE3 TRP 372 far 0 76 0 - 5.7-8.8 HG LEU 73 - HE3 TRP 372 far 0 60 0 - 5.8-12.5 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 6.9-9.0 QD1 LEU 65 - HE3 TRP 372 far 0 98 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.74 A increased from 4.21 A): 3 out of 8 assignments used, quality = 0.94: QD1 LEU 73 + HE3 TRP 72 OK 75 99 75 100 1.7-6.0 2.1/211=85, 3.1/208=62, 8280/8228=50, 2.1/1934=46...(22) HB3 ARG 44 + HE3 TRP 72 OK 68 99 83 84 1.8-4.7 1825/125=35, 217/2.5=23, 226/5.1=22, 261/5.3=20...(8) ?HB3 LEU 73 + HE3 TRP 72 OK 28 40 100 69 2.3-5.0 1777/211=17, 283/5.7=14, 217/2.5=13, 755/6.3=12...(11) QD1 LEU 73 - HE3 TRP 372 far 5 99 5 - 3.8-9.0 QD2 LEU 62 - HE3 TRP 372 far 0 100 0 - 7.6-13.5 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.5-11.7 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.54: QD2 LEU 73 + HE3 TRP 72 OK 54 99 55 100 2.7-5.5 3.1/208=50, 218/2.5=45, 2.1/1934=38, 2.1/1925=36...(20) QD2 LEU 73 - HE3 TRP 372 far 0 99 0 - 5.8-10.1 Violated in 19 structures by 0.97 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HB2 TRP 72 + HZ3 TRP 72 far 0 100 0 - 4.8-6.2 HB2 TRP 72 + HZ3 TRP 372 far 0 100 0 - 9.4-17.1 Violated in 20 structures by 1.95 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.80: HA CYS 69 + HZ3 TRP 72 OK 80 90 95 93 1.5-3.7 123/2.5=73, 2637/214=33, 2638/6.4=22, ~200=15...(10) HA CYS 69 - HZ3 TRP 372 far 0 90 0 - 6.9-13.8 Violated in 0 structures by 0.00 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 5.14 A increased from 4.11 A): 1 out of 5 assignments used, quality = 0.90: HB3 TRP 72 + HZ3 TRP 72 OK 90 100 90 100 4.8-6.3 124/2.5=93, 2637/213=58, 6.4=51, 7.3/218=28...(12) QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 6.9-7.8 HD3 ARG 78 - HZ3 TRP 72 far 0 99 0 - 7.5-12.5 HB3 TRP 72 - HZ3 TRP 372 far 0 100 0 - 8.1-15.7 QB PRO 40 - HZ3 TRP 372 far 0 57 0 - 9.6-16.3 Violated in 1 structures by 0.06 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 4.65 A increased from 3.92 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 87 + HZ3 TRP 72 OK 94 100 95 99 3.4-4.8 3090/2.4=52, 3089=45, ~3094=39, ~205=36...(12) ?HB3 LEU 73 + HZ3 TRP 72 OK 74 100 83 90 1.9-5.6 1894/218=49, 192/4.3=37, 1895/1925=31, 204/2.4=23...(8) QD2 LEU 87 + HZ3 TRP 372 OK 22 100 23 96 4.1-7.4 8228/2.5=79, 8227/4.3=59, 8223/1925=30, 204/2.4=21...(6) HG LEU 65 - HZ3 TRP 72 far 4 76 5 - 5.1-9.3 HG LEU 65 - HZ3 TRP 372 far 0 76 0 - 7.4-13.6 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 = 0.89: QD1 LEU 87 + HZ3 TRP 72 OK 69 76 95 95 1.9-5.0 3094/2.5=34, 2.1/215=32, ~204=30, ~3090=30...(12) ?HB3 LEU 73 + HZ3 TRP 72 OK 55 96 65 87 1.9-5.6 209/2.5=38, 2636/6.4=32, 2634/214=29, 2556/213=25...(8) HG LEU 73 + HZ3 TRP 72 OK 21 60 35 99 3.0-7.1 2.1/218=49, ~211=44, 2.1/1925=37, ~207=33...(21) QD1 LEU 84 - HZ3 TRP 72 poor 13 76 35 51 1.9-7.2 3067/218=23, 2997/1925=17, 2556/213=9, 209/2.5=8...(6) QD1 LEU 84 - HZ3 TRP 372 far 11 76 15 - 1.9-12.0 QD1 LEU 87 - HZ3 TRP 372 far 4 76 5 - 4.4-7.9 HG LEU 73 - HZ3 TRP 372 far 2 60 3 - 4.1-12.4 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 5.1-7.6 QD1 LEU 65 - HZ3 TRP 372 far 0 98 0 - 6.9-10.5 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 8.4-10.7 Violated in 1 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 5.22 A increased from 4.40 A): 3 out of 7 assignments used, quality = 0.94: QD1 LEU 73 + HZ3 TRP 72 OK 80 100 80 100 1.4-6.4 2.1/218=75, ~211=64, ~207=49, ~208=47...(26) HB3 ARG 44 + HZ3 TRP 72 OK 63 97 80 81 3.3-5.6 210/2.5=33, 206/2.4=30, 195/4.3=27, 261/5.9=21...(7) ?HB3 LEU 73 + HZ3 TRP 72 OK 25 40 98 64 1.9-5.6 1777/218=16, 210/2.5=16, 195/4.3=12, 206/2.4=11...(9) QD1 LEU 73 - HZ3 TRP 372 far 10 100 10 - 2.1-9.4 QD2 LEU 62 - HZ3 TRP 372 far 2 100 3 - 5.6-12.1 ?HB3 LEU 73 - HZ3 TRP 372 far 1 40 3 - 5.6-13.5 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 5.34 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 1.7-5.0 211/2.5=89, 207/2.4=69, 198/4.3=55, ~208=49...(23) QD2 LEU 73 - HZ3 TRP 372 far 8 100 8 - 3.9-9.7 Violated in 3 structures by 0.01 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 2.5-3.8 3.9=100 HB2 TRP 72 - HD1 TRP 372 far 0 92 0 - 9.8-18.1 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 = 0.87: QB PRO 40 + HD1 TRP 72 OK 81 89 100 92 1.7-2.0 2.2/51=45, 2.2/221=40, 2.2/222=34, 1567=31...(10) HB3 TRP 72 + HD1 TRP 72 OK 30 97 33 94 2.7-3.9 3.9=59, 3.0/50=41, 2633/1651=22, 228/5.4=19...(12) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 4.3-6.5 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 4.5-12.4 HB3 TRP 72 - HD1 TRP 372 far 0 97 0 - 8.5-16.9 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 4.30 A increased from 3.44 A): 1 out of 4 assignments used, quality = 0.70: HG2 PRO 40 + HD1 TRP 72 OK 70 76 95 97 3.6-4.4 1.8/222=69, 2.2/220=67, 3.8/51=55, 6.4/52=24 HG3 GLU 76 - HD1 TRP 72 far 5 99 5 - 3.2-11.6 HG3 GLU 76 - HD1 TRP 372 far 0 99 0 - 5.0-17.7 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.7-7.7 Violated in 1 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 6 assignments used, quality = 0.94: HG3 PRO 40 + HD1 TRP 72 OK 94 99 95 99 4.2-4.4 1.8/221=85, 2.2/1567=73, 3.8/51=62, 6.4/52=28 QB GLU 67 - HD1 TRP 372 poor 18 89 20 - 3.5-20.3 QB PRO 75 - HD1 TRP 372 far 0 90 0 - 5.7-19.0 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 8.5-10.1 QB GLU 67 - HD1 TRP 72 far 0 89 0 - 8.8-12.3 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.1-10.6 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 5 95 5 - 1.9-4.7 ?HB3 LEU 73 + HD1 TRP 72 far 3 45 8 - 3.4-4.9 HG LEU 45 + HD1 TRP 72 far 0 99 0 - 7.5-11.2 QG ARG 48 + HD1 TRP 72 far 0 100 0 - 7.6-12.0 QB ALA 43 + HD1 TRP 372 far 0 95 0 - 7.7-15.3 HG2 LYS 80 + HD1 TRP 372 far 0 100 0 - 8.0-22.5 QG ARG 46 + HD1 TRP 72 far 0 71 0 - 8.9-11.1 Violated in 20 structures by 0.61 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.38: ?HB3 LEU 73 + HD1 TRP 72 OK 38 100 55 69 3.4-4.9 259/2.6=53, 193/5.0=34 QG1 VAL 77 - HD1 TRP 72 far 5 100 5 - 3.5-7.1 QD2 LEU 86 - HD1 TRP 72 far 2 93 3 - 4.3-10.8 QG2 VAL 77 - HD1 TRP 72 far 2 87 3 - 4.0-6.0 QG1 VAL 77 - HD1 TRP 372 far 0 100 0 - 6.0-11.2 QG2 VAL 77 - HD1 TRP 372 far 0 87 0 - 7.5-12.2 QD2 LEU 86 - HD1 TRP 372 far 0 93 0 - 9.6-13.5 Violated in 15 structures by 0.26 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.36: ?HB3 LEU 73 + HD1 TRP 72 OK 36 91 53 75 3.4-4.9 260/2.6=49, 194/5.0=31, 2650/7.3=29 QD1 LEU 86 - HD1 TRP 72 far 2 97 3 - 4.0-8.8 QD1 LEU 86 - HD1 TRP 372 far 0 97 0 - 9.9-15.5 Violated in 17 structures by 0.37 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.66 A increased from 4.14 A): 3 out of 5 assignments used, quality = 0.95: HB3 ARG 44 + HD1 TRP 72 OK 91 97 95 99 3.0-4.6 3.8/647=51, 1825/1651=39, 5.0/648=35, ~263=34...(15) QD1 LEU 73 + HD1 TRP 72 OK 24 73 33 100 3.0-5.8 3.1/225=75, ~1791=40, ~262=39, 6.3/50=35...(19) ?HB3 LEU 73 + HD1 TRP 72 OK 20 43 83 57 3.4-4.9 283/5.4=15, 261/2.6=13, 195/5.0=9, 210/5.1=9...(11) QD1 LEU 73 - HD1 TRP 372 far 0 73 0 - 5.4-9.9 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 - 4.3-6.8 QD2 LEU 73 + HD1 TRP 372 far 0 99 0 - 7.0-11.1 Violated in 20 structures by 1.55 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.93: HD3 PRO 97 + QE TYR 52 OK 93 96 98 100 1.2-3.7 241/2.2=67, 2728/3485=59, 1.8/3423=54, 2.3/3429=53...(19) HD3 PRO 97 - QE TYR 352 far 5 96 5 - 4.2-9.7 QD ARG 124 - QE TYR 52 far 0 65 0 - 7.7-13.4 QD ARG 103 - QE TYR 52 far 0 100 0 - 7.8-10.7 QD ARG 124 - QE TYR 352 far 0 65 0 - 8.5-17.3 HB2 PHE 50 - QE TYR 352 far 0 97 0 - 8.8-15.3 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.2-11.2 QD ARG 103 - QE TYR 352 far 0 100 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 HB2 ASP 120 - QE TYR 52 far 12 71 18 - 2.8-7.0 HB2 ASP 120 - QE TYR 352 far 11 71 15 - 2.5-12.4 QB TYR 52 - QE TYR 352 far 10 100 10 - 3.9-8.2 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.87: HB2 PRO 58 + QE TYR 52 OK 87 95 93 100 1.5-3.5 2.3/46=77, 3.0/48=63, ~245=47, 2131/238=44...(14) HB2 PRO 58 - QE TYR 352 far 2 95 3 - 4.4-8.1 HB2 PRO 98 - QE TYR 352 far 0 99 0 - 4.6-16.9 HG2 GLU 60 - QE TYR 52 far 0 100 0 - 6.1-8.5 HG2 GLU 60 - QE TYR 352 far 0 100 0 - 7.7-13.4 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 8.3-10.2 QG GLN 105 - QE TYR 352 far 0 99 0 - 8.3-16.1 QG GLN 105 - QE TYR 52 far 0 99 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 3 out of 12 assignments used, quality = 0.77: QG GLU 54 + QE TYR 52 OK 56 93 65 92 3.1-4.3 2190=43, 3.4/2183=37, 2.1/2193=26, 2191/2.2=25...(15) HG2 PRO 58 + QE TYR 52 OK 32 89 38 96 2.8-4.9 2.3/48=55, 2.3/230=47, 3.8/46=37, ~245=27...(11) HG2 PRO 97 + QE TYR 52 OK 24 99 25 95 3.2-4.8 2.3/228=39, 3429=26, 2.3/3423=26, ~241=23...(15) HG2 PRO 58 - QE TYR 352 far 11 89 13 - 2.1-9.5 HB VAL 119 - QE TYR 52 far 10 99 10 - 2.8-5.4 HB VAL 119 - QE TYR 352 far 2 99 3 - 1.8-10.3 QG GLU 54 - QE TYR 352 far 0 93 0 - 5.5-10.8 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 5.8-11.1 QG GLU 125 - QE TYR 52 far 0 68 0 - 8.0-14.4 QG GLU 125 - QE TYR 352 far 0 68 0 - 8.9-18.7 QB GLN 107 - QE TYR 52 far 0 81 0 - 9.5-11.8 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 9.9-12.2 Violated in 4 structures by 0.03 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 3 out of 13 assignments used, quality = 0.66: HB3 PRO 58 + QE TYR 52 OK 39 63 63 99 1.5-3.9 2.3/46=64, 1.8/230=59, 3.0/48=51, ~42=29...(15) HB3 PRO 97 + QE TYR 52 OK 26 96 30 91 3.4-5.3 3.0/228=39, 2.3/3429=30, 3.0/3423=27, ~241=21...(13) QB GLU 54 + QE TYR 52 OK 26 60 45 95 3.6-4.7 2.5/2183=52, 2.1/2190=48, ~2191=23, ~2184=23...(13) HG3 GLN 101 - QE TYR 52 far 2 99 3 - 3.5-8.3 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 4.1-13.2 HB3 PRO 58 - QE TYR 352 far 0 63 0 - 4.2-7.1 HB3 PRO 97 - QE TYR 352 far 0 96 0 - 4.4-11.9 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 4.9-13.3 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 5.3-7.5 QB GLU 54 - QE TYR 352 far 0 60 0 - 6.6-10.3 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.6-7.6 QB GLU 99 - QE TYR 352 far 0 100 0 - 7.6-12.3 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 8.9-15.2 Violated in 2 structures by 0.02 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 14 assignments used, quality = 0.00: QB ALA 61 + QE TYR 52 far 0 96 0 - 3.8-5.3 HG LEU 118 + QE TYR 352 far 0 60 0 - 5.5-12.2 HB2 LEU 93 + QE TYR 352 far 0 71 0 - 5.9-15.2 HG LEU 122 + QE TYR 352 far 0 60 0 - 6.4-14.9 HG LEU 122 + QE TYR 52 far 0 60 0 - 6.5-11.0 QB ALA 61 + QE TYR 352 far 0 96 0 - 6.6-8.6 HG LEU 118 + QE TYR 52 far 0 60 0 - 6.6-8.8 HB2 LEU 93 + QE TYR 52 far 0 71 0 - 7.0-10.3 HB2 ARG 124 + QE TYR 352 far 0 99 0 - 7.5-19.1 HB3 ARG 103 + QE TYR 52 far 0 97 0 - 7.7-10.7 HB2 ARG 124 + QE TYR 52 far 0 99 0 - 7.9-13.7 HB3 PRO 112 + QE TYR 52 far 0 100 0 - 9.4-11.2 HB3 GLU 113 + QE TYR 352 far 0 95 0 - 9.6-15.9 HB3 GLU 113 + QE TYR 52 far 0 95 0 - 9.8-14.0 Violated in 20 structures by 1.71 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 = 0.99: QB ALA 95 + QE TYR 52 OK 93 98 95 100 3.9-5.0 246/2.2=63, 1713/3.9=53, 5.7/239=44, 5.7/240=42...(18) HG12 ILE 100 + QE TYR 52 OK 65 68 95 100 3.5-4.9 2.1/3485=94, ~3486=53, ~249=40, 3468/239=38...(11) QB ALA 95 + QE TYR 352 OK 47 98 48 100 3.0-8.3 8176=98, 8175/2.2=96, 5.7/8182=46, 2059/3.9=21...(10) HG12 ILE 100 - QE TYR 352 far 0 68 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 55 + QE TYR 52 far 0 100 0 - 5.1-6.7 QB ALA 115 + QE TYR 52 far 0 73 0 - 5.5-7.6 QB ALA 55 + QE TYR 352 far 0 100 0 - 6.0-12.3 QB ALA 115 + QE TYR 352 far 0 73 0 - 7.3-9.8 QB ALA 102 + QE TYR 352 far 0 89 0 - 7.7-14.3 QB ALA 102 + QE TYR 52 far 0 89 0 - 8.4-9.4 Violated in 20 structures by 0.65 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 56 + QE TYR 52 OK 92 100 93 99 3.2-4.7 1769=65, 248/2.2=60, ~44=47, 827/400=36...(17) QG2 THR 56 - QE TYR 352 far 0 100 0 - 5.2-10.1 HG3 GLN 91 - QE TYR 352 far 0 100 0 - 6.9-13.6 HG3 GLN 91 - QE TYR 52 far 0 100 0 - 7.0-12.2 Violated in 1 structures by 0.03 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 15 assignments used, quality = 0.94: QD1 ILE 100 + QE TYR 52 OK 90 97 98 95 1.7-3.6 3485=61, 2728/228=34, 3472/240=34, 249/2.2=34...(9) HB3 LEU 96 + QE TYR 52 OK 40 60 73 91 0.8-4.4 3.1/240=39, 3.1/239=34, 249/2.2=28, 4.8/228=25...(10) QG2 ILE 100 - QE TYR 52 far 5 98 5 - 3.9-5.0 HB3 LEU 96 - QE TYR 352 far 0 60 0 - 4.2-10.1 QQG VAL 104 - QE TYR 52 far 0 85 0 - 4.6-6.0 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.1-10.3 QD1 ILE 100 - QE TYR 352 far 0 97 0 - 5.1-6.8 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 5.8-12.0 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 6.0-8.4 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 6.4-12.8 QQG VAL 104 - QE TYR 352 far 0 85 0 - 6.5-9.9 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 6.8-11.2 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 7.1-8.8 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 7.3-9.0 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 8.9-10.6 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 1.9-3.3 250/2.2=59, 3974=58, 1753/240=36, 2131/230=34...(12) QG2 VAL 119 - QE TYR 352 far 5 98 5 - 1.9-7.4 HG LEU 65 - QE TYR 52 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + QE TYR 52 OK 97 100 98 100 2.4-4.8 2.1/240=76, 251/2.2=67, 1754/238=65, ~252=59...(17) QD1 LEU 96 - QE TYR 352 far 5 100 5 - 4.6-8.7 Violated in 1 structures by 0.01 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE TYR 52 OK 100 100 100 100 1.2-2.2 252/2.2=64, 3346=53, 1753/238=50, 2.1/239=46...(22) QD2 LEU 96 + QE TYR 352 OK 22 100 23 99 3.2-6.6 8182=76, 8183/2.2=65, 1753/8189=48, 3472/8114=47...(9) Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 4.39 A increased from 3.70 A): 1 out of 7 assignments used, quality = 0.94: HD3 PRO 97 + QD TYR 52 OK 94 99 95 100 2.9-4.3 228/2.2=75, 3421=72, 3327/252=58, 1.8/3426=55...(19) HD3 PRO 97 - QD TYR 352 far 0 99 0 - 6.2-10.4 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.1-9.0 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 7.4-14.2 QD ARG 124 - QD TYR 352 far 0 81 0 - 9.3-18.5 QD ARG 124 - QD TYR 52 far 0 81 0 - 9.3-15.3 QD ARG 103 - QD TYR 52 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.2-2.3 2.1=100 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 3.8-13.3 QB TYR 52 - QD TYR 352 far 0 100 0 - 4.3-8.6 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 5.0-8.8 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 0 out of 11 assignments used, quality = 0.00: HG2 PRO 58 + QD TYR 352 far 8 76 10 - 1.2-10.5 QG GLU 54 + QD TYR 52 far 6 83 8 - 3.2-5.3 HB VAL 119 + QD TYR 352 far 2 93 3 - 2.2-11.0 HG2 PRO 97 + QD TYR 52 far 0 100 0 - 4.1-5.9 HG2 PRO 58 + QD TYR 52 far 0 76 0 - 4.2-6.2 HB VAL 119 + QD TYR 52 far 0 93 0 - 4.6-7.5 QG GLU 54 + QD TYR 352 far 0 83 0 - 6.7-12.2 HG2 PRO 97 + QD TYR 352 far 0 100 0 - 7.5-12.0 HB2 GLN 64 + QD TYR 52 far 0 100 0 - 8.1-10.2 QG GLU 125 + QD TYR 52 far 0 83 0 - 9.7-16.3 QG GLU 125 + QD TYR 352 far 0 83 0 - 9.8-19.6 Violated in 16 structures by 0.51 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 14 assignments used, quality = 0.31: QB ALA 61 + QD TYR 52 OK 31 96 48 69 1.9-4.3 1665=24, 1605/42=24, 1600/248=19, 1602/2.1=18...(8) QB ALA 61 - QD TYR 352 far 0 96 0 - 5.2-8.4 HB2 LEU 93 - QD TYR 352 far 0 71 0 - 6.5-14.7 HG LEU 118 - QD TYR 352 far 0 60 0 - 6.7-13.5 HG LEU 122 - QD TYR 352 far 0 60 0 - 7.2-16.2 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 7.3-9.2 HG LEU 118 - QD TYR 52 far 0 60 0 - 7.4-10.6 HB3 GLU 113 - QD TYR 352 far 0 95 0 - 7.8-16.2 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 8.1-11.2 HB2 ARG 124 - QD TYR 352 far 0 99 0 - 8.5-20.3 HG LEU 122 - QD TYR 52 far 0 60 0 - 8.5-12.8 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 9.7-12.7 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 9.8-11.8 HB2 ARG 124 - QD TYR 52 far 0 99 0 - 9.9-15.7 Violated in 18 structures by 0.36 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 1 out of 13 assignments used, quality = 0.50: HB3 PRO 58 + QD TYR 52 OK 50 89 58 98 2.4-4.4 2.3/42=58, ~230=39, ~46=37, 2140/250=34...(17) HB3 PRO 58 - QD TYR 352 far 7 89 8 - 2.8-7.8 HG3 PRO 97 - QD TYR 52 far 2 99 3 - 4.2-5.1 QB GLN 59 - QD TYR 352 lone 1 87 53 2 1.6-11.7 2153/2161=2 QB GLN 59 - QD TYR 52 far 0 87 0 - 5.7-7.3 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 6.4-17.4 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 6.9-11.5 HB2 LEU 118 - QD TYR 352 far 0 60 0 - 7.2-15.2 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 8.2-11.0 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 8.3-9.7 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 8.8-12.1 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 9.0-12.9 QB GLU 114 - QD TYR 352 far 0 78 0 - 9.4-14.5 Violated in 18 structures by 0.82 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.97: QB ALA 95 + QD TYR 52 OK 93 100 95 98 1.7-3.1 1713/2.1=51, 1727/62=40, 3311/252=27, 1717/3.7=25...(19) QB ALA 95 + QD TYR 352 OK 47 100 48 99 1.3-8.0 8175=97, 8176/2.2=55, 3311/8183=25, 1713/2.1=20...(9) QG ARG 48 - QD TYR 52 far 0 98 0 - 9.6-12.6 QG ARG 66 - QD TYR 52 far 0 87 0 - 9.8-13.2 QG ARG 48 - QD TYR 352 far 0 98 0 - 9.9-16.2 QG ARG 66 - QD TYR 352 far 0 87 0 - 10.0-16.1 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 0 90 0 - 5.0-6.4 QB ALA 55 + QD TYR 352 far 0 90 0 - 5.6-12.5 HB3 LEU 118 + QD TYR 352 far 0 89 0 - 5.9-14.6 HB3 LEU 118 + QD TYR 52 far 0 89 0 - 7.4-12.2 QB ALA 102 + QD TYR 52 far 0 100 0 - 8.6-10.1 QB ALA 102 + QD TYR 352 far 0 100 0 - 9.5-14.5 Violated in 20 structures by 0.70 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.97: QG2 THR 56 + QD TYR 52 OK 97 100 98 100 1.8-4.2 2.1/44=85, 236/2.2=78, 1600/244=76, 2078/2088=50...(17) QG2 THR 56 - QD TYR 352 lone 4 100 40 10 3.7-10.0 7.4/2161=5, 3.2/44=3 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 5.3-10.6 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 5.6-12.7 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 6.2-10.2 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 6.5-13.1 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.58: QD1 ILE 100 + QD TYR 52 OK 39 87 50 89 3.4-4.8 3485/2.2=47, 3472/252=38, 2728/241=31, 3486=28...(7) HB3 LEU 96 + QD TYR 52 OK 32 78 43 97 2.0-4.7 3.1/252=48, 3.1/251=32, 4.8/241=26, ~2060=21...(13) QD1 ILE 100 - QD TYR 352 far 0 87 0 - 5.1-7.8 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.2-6.7 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 5.3-9.9 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 5.3-6.6 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 7.1-13.1 QQG VAL 104 - QD TYR 352 far 0 68 0 - 7.3-9.9 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 7.3-9.5 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 7.4-12.6 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 7.5-10.1 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 7.7-10.1 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 7.7-10.4 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 8.8-11.7 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 = 0.22: QG2 VAL 119 + QD TYR 52 OK 22 98 23 98 3.0-4.8 238/2.2=74, 1753/252=50, 2140/245=40, 1754/251=31...(8) QG2 VAL 119 - QD TYR 352 far 5 98 5 - 1.4-7.9 HG LEU 65 - QD TYR 52 far 0 100 0 - 7.7-10.3 HG LEU 65 - QD TYR 352 far 0 100 0 - 9.5-12.2 Violated in 18 structures by 0.63 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.86 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QD TYR 52 OK 95 100 95 100 3.4-4.8 2.1/252=95, 239/2.2=81, 1754/250=67, ~2060=56...(13) QD1 LEU 96 - QD TYR 352 far 0 100 0 - 5.9-8.7 Violated in 0 structures by 0.00 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.76 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QD TYR 52 OK 97 100 98 100 1.5-3.5 240/2.2=58, 1753/250=49, 2060/2.1=49, 2.1/251=44...(17) QD2 LEU 96 - QD TYR 352 far 2 100 3 - 4.3-6.8 Violated in 0 structures by 0.00 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 49 + HE1 HIS 51 far 0 100 0 - 8.6-11.2 HA ASP 120 + HE1 HIS 51 far 0 60 0 - 9.9-15.2 Violated in 20 structures by 5.43 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 8 assignments used, quality = 0.00: HD2 PRO 97 - HE1 HIS 51 poor 12 97 45 27 4.4-10.3 789/7.9=26 HD3 PRO 98 - HE1 HIS 51 lone 0 63 50 1 2.4-14.8 HA GLU 54 - HE1 HIS 51 far 0 73 0 - 6.1-8.7 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 6.2-15.9 HA3 GLY 94 - HE1 HIS 351 far 0 85 0 - 8.3-21.9 HD3 PRO 58 - HE1 HIS 351 far 0 99 0 - 8.7-17.6 HA GLU 54 - HE1 HIS 351 far 0 73 0 - 8.9-17.8 HD3 PRO 98 - HE1 HIS 351 far 0 63 0 - 8.9-23.0 Violated in 2 structures by 0.11 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 CYS 49 + HE1 HIS 51 far 0 95 0 - 9.3-13.2 Violated in 20 structures by 7.59 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 5.13 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.76: HB3 HIS 51 + HE1 HIS 51 OK 76 81 100 94 4.7-5.2 5.3=89, 784/7.4=31, 8.8/64=19 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 8.5-12.5 Violated in 1 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 53 + HE1 HIS 51 far 16 90 18 - 3.8-5.5 HG2 PRO 98 + HE1 HIS 51 far 4 85 5 - 4.3-17.0 QG GLU 53 + HE1 HIS 351 far 0 90 0 - 5.1-18.9 HG2 PRO 98 + HE1 HIS 351 far 0 85 0 - 9.6-24.7 Violated in 20 structures by 0.80 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 5.00 A increased from 4.21 A): 1 out of 9 assignments used, quality = 0.78: HB2 GLU 53 + HE1 HIS 51 OK 78 78 100 99 3.9-4.6 1.8/260=91, 3.0/64=73, 2.5/2092=63, 2082/1774=10 HB3 PRO 98 - HE1 HIS 51 far 2 99 3 - 5.5-18.6 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 5.9-8.1 HB3 GLU 60 - HE1 HIS 351 far 0 98 0 - 6.2-19.8 HB2 GLU 53 - HE1 HIS 351 far 0 78 0 - 7.4-21.8 QB GLU 54 - HE1 HIS 351 far 0 78 0 - 8.2-17.4 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 9.4-12.0 HB3 PRO 98 - HE1 HIS 351 far 0 99 0 - 9.6-25.7 QB ARG 123 - HE1 HIS 351 far 0 78 0 - 9.7-19.9 Violated in 1 structures by 0.00 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.94: HB3 GLU 53 + HE1 HIS 51 OK 94 99 100 96 2.5-3.9 1.8/259=65, 3.0/64=60, 2.5/2092=49, 2050/5.3=34 HB3 GLU 53 - HE1 HIS 351 far 0 99 0 - 8.1-22.3 Violated in 0 structures by 0.00 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 - 5.1-13.3 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 5.9-9.0 HB2 PHE 47 - QE PHE 350 far 0 93 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.81: QB TYR 52 + QE PHE 50 OK 81 87 95 98 1.9-4.2 2.5/2071=64, 2059/8164=43, 2065=42, 1602/266=38...(10) QB TYR 52 - QE PHE 350 far 0 87 0 - 5.9-10.7 Violated in 1 structures by 0.01 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 4.4-4.5 4.4=100 HB3 PHE 50 - QE PHE 350 far 0 100 0 - 5.8-13.2 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 7.8-12.0 Violated in 1 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 13 assignments used, quality = 0.93: HB2 GLN 64 + QE PHE 50 OK 93 99 95 99 2.7-5.1 275/2.2=76, 1.8/265=69, 2330/71=46, ~276=42...(8) HG2 PRO 58 - QE PHE 350 far 0 60 0 - 5.8-12.9 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 6.9-9.6 HG3 GLU 114 - QE PHE 350 far 0 83 0 - 7.3-18.6 HB2 GLN 64 - QE PHE 350 far 0 99 0 - 7.8-13.7 QG GLU 54 - QE PHE 50 far 0 68 0 - 8.0-10.2 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 8.3-12.0 HB VAL 119 - QE PHE 50 far 0 83 0 - 8.4-11.4 HB VAL 119 - QE PHE 350 far 0 83 0 - 8.5-14.1 HB2 LEU 89 - QE PHE 350 far 0 73 0 - 8.9-16.2 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 9.0-11.3 HG3 GLU 114 - QE PHE 50 far 0 83 0 - 9.6-15.5 QG GLU 54 - QE PHE 350 far 0 68 0 - 9.9-16.1 Violated in 2 structures by 0.04 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 1 out of 12 assignments used, quality = 0.40: HB3 GLN 64 + QE PHE 50 OK 40 98 45 91 3.2-6.1 1.8/264=60, 276/2.2=43, ~275=42, 7.0/272=16...(6) HB2 GLU 60 - QE PHE 50 poor 17 73 23 - 2.0-5.9 HB2 GLU 60 - QE PHE 350 poor 12 73 33 49 2.6-12.0 3.0/8131=38, 276/2.2=15, 5.7/84=4 QG GLU 53 - QE PHE 50 far 2 100 3 - 4.4-6.1 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.4-8.9 QB GLU 67 - QE PHE 50 far 0 63 0 - 6.4-8.6 HB3 GLN 64 - QE PHE 350 far 0 98 0 - 7.8-14.8 QG GLU 53 - QE PHE 350 far 0 100 0 - 8.0-15.3 QG GLU 90 - QE PHE 350 far 0 97 0 - 8.1-15.6 QB GLU 85 - QE PHE 350 far 0 65 0 - 8.4-15.4 QB GLU 67 - QE PHE 350 far 0 63 0 - 8.9-14.9 QG GLU 90 - QE PHE 50 far 0 97 0 - 9.9-12.1 Violated in 16 structures by 0.53 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 11 assignments used, quality = 0.93: QB ALA 61 + QE PHE 50 OK 93 96 100 98 1.7-3.4 2.1/71=57, 1667=56, 277/2.2=55, 1598/271=22...(12) HB3 GLU 113 - QE PHE 350 far 2 95 3 - 3.3-16.8 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 4.3-9.9 QB ALA 61 - QE PHE 350 far 0 96 0 - 4.9-8.7 HB3 GLU 113 - QE PHE 50 far 0 95 0 - 6.5-15.0 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 6.9-12.8 QB ARG 46 - QE PHE 50 far 0 85 0 - 7.1-10.3 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 8.3-10.3 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 8.5-14.3 HG LEU 118 - QE PHE 350 far 0 60 0 - 9.4-16.5 HB3 PRO 109 - QE PHE 350 far 0 85 0 - 9.9-17.2 Violated in 1 structures by 0.01 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 2 out of 7 assignments used, quality = 0.95: QB ALA 95 + QE PHE 50 OK 92 100 93 100 1.7-4.5 278/2.2=86, 1723=70, 1711/272=41, 1712/271=34...(14) QB ALA 95 + QE PHE 350 OK 42 100 43 99 2.8-8.3 8164=92, 8165/2.2=87, 2059/2065=9, 8166/2071=9 QG ARG 48 - QE PHE 350 far 0 100 0 - 4.6-14.9 QG ARG 66 - QE PHE 50 far 0 71 0 - 4.9-9.0 QG ARG 66 - QE PHE 350 far 0 71 0 - 6.5-14.7 QG ARG 48 - QE PHE 50 far 0 100 0 - 7.2-9.6 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.2-12.2 Violated in 1 structures by 0.03 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 50 far 0 98 0 - 7.3-8.5 QB ALA 55 + QE PHE 350 far 0 98 0 - 8.2-16.1 Violated in 20 structures by 3.43 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 7 100 8 - 4.1-5.8 QD1 LEU 68 + QE PHE 350 far 0 100 0 - 8.7-12.8 Violated in 20 structures by 1.31 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.45: HG LEU 65 + QE PHE 50 OK 45 100 45 100 1.8-6.2 283/2.2=82, 2.1/272=70, ~281=52, 2.1/271=50...(10) QG2 VAL 119 - QE PHE 350 far 0 98 0 - 5.7-10.8 QD2 LEU 68 - QE PHE 50 far 0 99 0 - 5.8-8.0 HG LEU 65 - QE PHE 350 far 0 100 0 - 6.6-11.2 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 6.8-9.1 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 7.9-10.7 QD2 LEU 87 - QE PHE 350 far 0 68 0 - 7.9-11.1 Violated in 19 structures by 1.00 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 4.99 A increased from 3.99 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.4-4.9 284/2.2=98, 2.1/270=93, 2.1/272=92, 1598/266=78...(14) QD1 LEU 65 - QE PHE 350 far 7 100 8 - 5.2-8.3 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 7.0-9.8 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 7.4-11.5 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 8.1-12.6 QD2 LEU 45 - QE PHE 350 far 0 65 0 - 8.6-18.0 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 9.0-12.6 QD1 LEU 84 - QE PHE 50 far 0 89 0 - 9.7-12.6 Violated in 2 structures by 0.02 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 65 + QE PHE 50 OK 97 100 98 100 1.7-3.7 281/2.2=87, 2.1/270=73, 2.1/271=52, ~283=51...(19) QD2 LEU 65 - QE PHE 350 far 0 100 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 4 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 0 99 0 - 4.0-7.3 HB2 PHE 50 - QD PHE 350 far 0 81 0 - 6.8-14.2 QD ARG 46 - QD PHE 50 far 0 68 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.6 2.5=100 HB3 PHE 50 - QD PHE 350 far 0 89 0 - 7.2-14.1 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 11 assignments used, quality = 0.91: HB2 GLN 64 + QD PHE 50 OK 91 100 95 96 2.3-3.7 264/2.2=64, 1.8/276=60, ~265=40, 3.8/80=21...(6) HB2 GLN 64 - QD PHE 350 far 0 100 0 - 6.1-14.7 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 6.7-10.2 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 7.1-15.1 HG3 GLU 67 - QD PHE 350 far 0 57 0 - 8.2-18.9 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 8.4-11.2 HG3 GLU 114 - QD PHE 350 far 0 93 0 - 9.2-20.4 HB VAL 119 - QD PHE 350 far 0 93 0 - 9.2-16.1 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.4-10.7 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.4-12.6 HB2 LEU 89 - QD PHE 50 far 0 87 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 1 out of 17 assignments used, quality = 0.48: HB3 GLN 64 + QD PHE 50 OK 48 100 50 96 3.3-4.7 1.8/275=70, 265/2.2=49, ~264=41, 2464/279=21...(7) HB2 GLU 60 - QD PHE 350 poor 16 97 33 52 3.2-13.4 ~8131=31, 2253/6.9=17, 265/2.2=14, 4.1/869=2 QB GLN 59 - QD PHE 350 poor 13 65 20 - 2.2-14.8 HB2 GLU 60 - QD PHE 50 far 2 97 3 - 4.3-8.0 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 4.7-7.1 QG GLU 53 - QD PHE 50 far 0 90 0 - 5.3-7.2 HB3 GLN 64 - QD PHE 350 far 0 100 0 - 5.7-15.2 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.9-8.3 QB GLU 67 - QD PHE 350 far 0 92 0 - 7.1-16.0 QG GLU 90 - QD PHE 350 far 0 100 0 - 7.3-15.3 QG GLU 53 - QD PHE 350 far 0 90 0 - 7.7-16.3 QB GLN 59 - QD PHE 50 far 0 65 0 - 7.8-9.0 QB GLU 85 - QD PHE 350 far 0 93 0 - 9.0-16.1 QG GLU 90 - QD PHE 50 far 0 100 0 - 9.5-10.5 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.7-12.2 QB GLU 114 - QD PHE 350 far 0 76 0 - 9.8-17.9 HB2 LEU 68 - QD PHE 350 far 0 68 0 - 9.8-16.5 Violated in 15 structures by 0.29 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 99 1.8-3.6 266/2.2=76, 1598/284=44, 1666=40, ~71=39...(15) QB ALA 61 - QD PHE 350 far 0 96 0 - 4.4-9.8 HB3 GLU 113 - QD PHE 350 far 0 95 0 - 5.2-18.5 QB ARG 46 - QD PHE 50 far 0 85 0 - 5.4-8.5 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 6.3-10.1 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.7-10.5 HB3 GLU 113 - QD PHE 50 far 0 95 0 - 8.1-16.1 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 8.3-14.3 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 9.6-15.4 Violated in 4 structures by 0.08 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.53: QB ALA 95 + QD PHE 50 OK 53 97 58 94 1.7-4.6 1722=36, 1723/2.2=32, 1712/284=29, 1711/281=28...(14) QG ARG 48 - QD PHE 350 far 0 100 0 - 4.5-15.5 QB ALA 95 - QD PHE 350 far 0 97 0 - 4.7-9.5 QG ARG 48 - QD PHE 50 far 0 100 0 - 5.9-7.7 QG ARG 46 - QD PHE 50 far 0 71 0 - 6.7-9.5 QB ALA 43 - QD PHE 50 far 0 95 0 - 7.9-10.7 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.9-12.2 Violated in 4 structures by 0.16 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.40: QD1 LEU 68 + QD PHE 50 OK 40 100 53 77 3.0-4.5 2510=38, 2013/2.5=30, 2009/2.5=24, 2509/4.5=17...(6) QD1 LEU 68 - QD PHE 350 far 0 100 0 - 7.5-13.1 Violated in 20 structures by 0.80 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 1.6-2.9 2403=65, 2.1/283=61, 2.1/284=60, 2370/2.5=49...(19) QD2 LEU 65 - QD PHE 350 far 0 100 0 - 5.5-8.5 HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.8-12.6 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 = 0.22: HG LEU 65 + QD PHE 50 OK 22 100 23 100 2.1-5.3 2.1/281=70, 2.1/284=65, 270/2.2=52, ~272=31...(13) QD2 LEU 68 - QD PHE 50 far 0 99 0 - 4.6-6.6 HG LEU 65 - QD PHE 350 far 0 100 0 - 5.6-11.1 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 6.7-12.6 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 7.0-9.8 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 7.1-10.0 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 7.8-10.2 QD2 LEU 68 - QD PHE 350 far 0 99 0 - 9.3-14.6 Violated in 19 structures by 0.88 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 9 assignments used, quality = 0.52: QD1 LEU 65 + QD PHE 50 OK 52 100 53 100 3.2-4.7 2.1/281=74, 2.1/283=69, 1712/278=48, 1598/277=40...(17) QD1 LEU 65 - QD PHE 350 far 0 100 0 - 4.7-8.0 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 7.5-10.7 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 7.9-9.7 QD2 LEU 45 - QD PHE 350 far 0 65 0 - 8.2-18.6 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.3-9.6 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 8.8-12.0 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 9.2-12.5 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.7-12.1 Violated in 18 structures by 0.45 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 1 out of 7 assignments used, quality = 0.50: HA CYS 69 + HZ PHE 47 OK 50 98 53 97 4.3-6.2 ~311=49, ~91=48, 2538/2.2=38, ~312=30...(10) HD2 ARG 66 - HZ PHE 347 poor 19 87 48 47 1.4-18.1 ~308=16, 2436/2.2=12, ~2432=10, ~2434=9...(6) HB2 PHE 92 - HZ PHE 47 far 15 100 15 - 5.0-8.0 HB2 PHE 92 - HZ PHE 347 far 0 100 0 - 7.7-14.5 HA CYS 69 - HZ PHE 347 far 0 98 0 - 7.9-13.9 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 8.2-11.2 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 8.8-11.2 Violated in 17 structures by 0.48 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 - 5.6-10.0 HG2 PRO 112 + HZ PHE 347 far 0 100 0 - 6.8-16.7 Violated in 20 structures by 3.05 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.95: QB GLN 91 + HZ PHE 47 OK 81 93 98 89 1.7-3.8 2.5/87=46, 3.3/1150=37, 314/2.2=25, 2.5/295=24...(8) HB3 LEU 87 + HZ PHE 47 OK 76 98 85 91 1.8-4.9 1.8/290=35, 4.2/321=31, 3.1/8274=28, 3103=24...(11) QB GLN 91 - HZ PHE 347 far 0 93 0 - 5.5-13.1 HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 6.3-11.7 Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 5 assignments used, quality = 0.76: HB2 LEU 87 + HZ PHE 47 OK 56 92 65 95 2.6-5.6 1.8/288=41, 4.2/321=40, 3.1/8274=35, 5.8/88=28...(11) HB VAL 88 + HZ PHE 47 OK 44 85 53 100 3.5-6.3 2.1/293=77, 3.0/88=60, 2.1/294=51, ~316=43...(13) HB VAL 88 - HZ PHE 347 far 6 85 8 - 4.1-13.5 HB2 LEU 87 - HZ PHE 347 far 0 92 0 - 8.0-12.6 HG3 GLU 60 - HZ PHE 347 far 0 96 0 - 9.8-19.0 Violated in 6 structures by 0.09 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 = 0.95: QD2 LEU 65 + HZ PHE 47 OK 95 100 95 100 1.7-5.8 2405/2.2=96, 2404/3.8=72, ~2397=70, ~317=61...(16) QD2 LEU 65 - HZ PHE 347 far 15 100 15 - 4.3-10.3 HG2 ARG 44 - HZ PHE 47 far 5 100 5 - 5.0-9.3 Violated in 5 structures by 0.08 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.78 A increased from 4.03 A): 2 out of 11 assignments used, quality = 0.97: QD1 LEU 65 + HZ PHE 47 OK 93 98 95 100 2.0-4.9 2397/2.2=87, 304/3.8=68, 2.1/291=67, ~2405=62...(15) QD1 LEU 87 + HZ PHE 47 OK 54 76 73 99 3.1-5.8 5.0/321=47, 3.1/290=43, 8274=41, 3.1/288=40...(13) QD1 LEU 65 - HZ PHE 347 far 17 98 18 - 4.1-8.6 QD1 LEU 87 - HZ PHE 347 far 4 76 5 - 5.3-8.7 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 5.7-8.2 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 6.5-8.4 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 6.6-12.6 HG LEU 73 - HZ PHE 47 far 0 60 0 - 7.2-10.1 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 8.4-13.9 HG LEU 73 - HZ PHE 347 far 0 60 0 - 9.2-13.9 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 = 0.26: QG1 VAL 88 + HZ PHE 47 OK 26 76 35 100 3.5-5.6 8203=62, 3.2/88=50, 2.1/294=43, ~316=37...(16) QG1 VAL 88 - HZ PHE 347 far 8 76 10 - 3.9-10.9 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 6.0-11.8 QD1 LEU 93 - HZ PHE 347 far 0 100 0 - 9.7-16.7 Violated in 19 structures by 0.59 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 4.66 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.90: QG2 VAL 88 + HZ PHE 47 OK 90 92 98 100 3.5-4.9 2.1/293=92, 3.2/88=73, 3165/3.8=58, 4.0/321=56...(16) QG2 VAL 88 - HZ PHE 347 poor 10 92 25 43 3.3-11.3 1160/1150=36, 3150/285=11 Violated in 1 structures by 0.01 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 5.03 A increased from 4.24 A): 2 out of 7 assignments used, quality = 0.67: HG3 GLN 91 + HZ PHE 47 OK 58 63 98 96 2.0-4.9 3.9/87=66, 2.5/288=49, 5.2/1150=46, ~314=31...(6) HB3 LEU 89 + HZ PHE 47 OK 21 68 33 94 5.0-8.7 5.8/88=48, 6.4/293=42, 6.4/294=33, 7.5/321=28...(10) HB3 LEU 62 - HZ PHE 347 poor 7 99 23 30 2.6-15.8 8197/8203=14, ~2310=13, 1155/1150=5 HG3 GLN 91 - HZ PHE 347 far 3 63 5 - 5.5-13.2 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 6.2-11.6 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 0 out of 11 assignments used, quality = 0.00: QB ARG 48 + HZ PHE 47 far 13 85 15 - 4.1-6.0 HG LEU 87 + HZ PHE 47 far 5 99 5 - 3.8-6.7 HG LEU 86 + HZ PHE 47 far 0 100 0 - 4.9-9.0 HG LEU 87 + HZ PHE 347 far 0 99 0 - 6.6-10.7 HG3 PRO 112 + HZ PHE 47 far 0 83 0 - 7.1-11.0 HG LEU 84 + HZ PHE 47 far 0 89 0 - 7.2-10.2 HG3 PRO 112 + HZ PHE 347 far 0 83 0 - 7.4-15.3 HG LEU 84 + HZ PHE 347 far 0 89 0 - 7.5-15.7 HG LEU 86 + HZ PHE 347 far 0 100 0 - 8.1-16.6 QB ARG 48 + HZ PHE 347 far 0 85 0 - 8.8-16.3 QE MET 83 + HZ PHE 47 far 0 63 0 - 9.3-10.4 Violated in 19 structures by 0.44 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 2 81 3 - 4.1-6.6 QD ARG 46 - QD PHE 47 far 0 68 0 - 5.7-7.4 HB2 PHE 47 - QD PHE 347 far 0 99 0 - 8.0-14.2 HB2 PHE 50 - QD PHE 347 far 0 81 0 - 8.4-14.7 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.8 2.4=100 HD3 ARG 66 - QD PHE 347 poor 20 97 35 58 1.5-17.3 2.5/307=37, 308/2.2=11, 63/2.5=6, ~2436=5...(8) HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.3-9.0 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 7.0-9.1 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 8.4-12.8 HB3 PHE 47 - QD PHE 347 far 0 93 0 - 9.1-15.3 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + QD PHE 47 far 0 93 0 - 8.5-11.2 Violated in 20 structures by 6.03 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD PHE 47 far 0 100 0 - 8.1-10.7 HG2 PRO 112 + QD PHE 347 far 0 100 0 - 9.4-16.1 Violated in 20 structures by 4.95 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 11 assignments used, quality = 0.99: HB2 LEU 68 + QD PHE 47 OK 99 99 100 99 1.3-3.6 3.1/306=55, 1.8/2523=49, 2519=47, 3.1/2530=38...(15) HB3 GLN 64 - QD PHE 347 far 0 63 0 - 4.4-15.2 QG GLU 90 - QD PHE 47 far 0 60 0 - 4.7-8.0 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 5.5-7.7 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.5-7.7 HB2 LEU 68 - QD PHE 347 far 0 99 0 - 6.2-15.0 QG GLU 90 - QD PHE 347 far 0 60 0 - 6.4-14.5 QB GLN 71 - QD PHE 347 far 0 63 0 - 7.1-14.9 HG3 MET 83 - QD PHE 47 far 0 85 0 - 8.9-10.5 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.7-11.8 QG GLU 53 - QD PHE 47 far 0 90 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.51 A increased from 4.24 A): 1 out of 9 assignments used, quality = 0.93: HB3 LEU 65 + QD PHE 47 OK 93 97 95 100 1.7-4.7 315/2.2=84, 3.1/304=71, 3.0/102=71, 3.1/2404=63...(18) ?HB3 LEU 73 - QD PHE 47 far 2 84 3 - 5.1-7.9 HB3 LEU 62 - QD PHE 347 far 0 71 0 - 5.5-14.9 HB3 LEU 65 - QD PHE 347 far 0 97 0 - 6.0-11.7 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.3-10.6 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 7.7-9.9 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 7.7-10.7 HB3 LEU 86 - QD PHE 347 far 0 100 0 - 9.2-14.4 Violated in 2 structures by 0.02 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 4.43 A increased from 3.54 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.6-4.3 2404=98, 2.1/304=84, 2405/2.2=82, 3.1/302=60...(18) HG2 ARG 44 + QD PHE 47 OK 34 100 53 64 2.7-5.8 3.0/1837=45, 6.3/103=18, ~1838=8, ~3237=6...(6) QD2 LEU 65 - QD PHE 347 far 0 100 0 - 5.6-8.7 HG2 ARG 44 - QD PHE 347 far 0 100 0 - 7.5-16.7 Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 1 out of 11 assignments used, quality = 0.25: QD1 LEU 65 + QD PHE 47 OK 25 100 25 100 3.3-5.5 2397/2.2=67, 2.1/2404=60, 3.1/302=48, 4.0/102=45...(17) QD1 LEU 87 - QD PHE 47 far 7 89 8 - 3.5-6.0 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.1-8.0 QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.1-6.5 QD1 LEU 87 - QD PHE 347 far 0 89 0 - 5.2-8.6 QD1 LEU 65 - QD PHE 347 far 0 100 0 - 5.6-8.1 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 6.3-12.0 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 7.8-8.9 QD2 LEU 45 - QD PHE 347 far 0 65 0 - 8.6-18.3 Violated in 19 structures by 1.00 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.70 A increased from 3.76 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 3.4-4.9 2.1/306=93, 2530=92, 3.1/301=79, 2508/2.4=70...(20) HG LEU 65 + QD PHE 47 OK 76 98 78 100 3.3-5.0 2.1/304=89, 2.1/2404=80, 3.0/302=68, 3.7/102=67...(15) ?HB3 LEU 73 - QD PHE 47 far 2 100 3 - 5.1-7.9 QD2 LEU 68 - QD PHE 347 far 0 100 0 - 5.9-13.2 HG LEU 65 - QD PHE 347 far 0 98 0 - 6.4-11.7 Violated in 0 structures by 0.00 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.7-4.0 3.1/301=55, 2511=47, 2.1/2530=44, 3.1/2523=40...(18) QD1 LEU 68 - QD PHE 347 far 0 78 0 - 4.8-12.4 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 14 93 33 47 2.1-14.7 2.5/298=11, 2432/2.2=8, ~308=8, ~2437=6...(10) QB ALA 63 - QD PHE 347 poor 9 63 38 38 2.7-14.7 1974/3.7=36, 1696/5.8=3 QG ARG 66 - QD PHE 47 far 0 93 0 - 5.0-7.0 QB ALA 63 - QD PHE 47 far 0 63 0 - 7.2-9.0 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.1-10.2 QG ARG 74 - QD PHE 347 far 0 98 0 - 8.3-16.6 Violated in 6 structures by 0.20 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 32 89 48 75 1.7-16.3 ~307=35, 298/2.2=16, ~285=15, 2.5/2432=13...(11) HB3 PHE 92 - QE PHE 47 far 5 100 5 - 5.2-7.4 HB3 PHE 92 - QE PHE 347 far 0 100 0 - 6.3-11.1 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 6.7-9.2 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.0-9.2 HB3 PHE 47 - QE PHE 347 far 0 83 0 - 7.4-14.1 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 - 3.6-8.0 HB2 PHE 47 - QE PHE 347 far 0 93 0 - 6.3-12.9 HB2 PHE 50 - QE PHE 347 far 0 63 0 - 7.3-13.3 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 - 8.6-10.7 QB TYR 52 + QE PHE 347 far 0 65 0 - 9.3-12.9 Violated in 20 structures by 4.30 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 4.18 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.92: HB3 CYS 69 + QE PHE 47 OK 92 93 100 99 1.5-4.5 986/91=52, 2542/2.2=48, 1.8/312=42, ~2547=37...(15) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 6.1-8.9 HB3 CYS 69 - QE PHE 347 far 0 93 0 - 6.2-11.1 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 7.3-14.9 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 8.1-19.3 Violated in 4 structures by 0.05 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.79 A increased from 4.04 A): 2 out of 7 assignments used, quality = 1.00: HB2 CYS 69 + QE PHE 47 OK 100 100 100 100 2.7-4.6 1.8/311=92, 2547/2.2=65, 984/91=63, ~2542=52...(15) HB3 PHE 50 + QE PHE 47 OK 25 92 33 84 3.2-6.6 2370/2405=63, 2010/2397=40, 8.2/1994=17, 8.6/1988=13 HD3 ARG 44 - QE PHE 47 poor 19 98 28 71 2.8-6.9 ~1837=46, 5.2/1843=19, 1.8/1838=15, ~303=12 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 6.0-10.2 HB3 PHE 50 - QE PHE 347 far 0 92 0 - 7.7-13.5 HD3 ARG 44 - QE PHE 347 far 0 98 0 - 7.9-15.6 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 61 + QE PHE 47 far 0 87 0 - 5.1-7.1 QB ALA 61 + QE PHE 347 far 0 87 0 - 6.0-10.5 QB ARG 46 + QE PHE 47 far 0 95 0 - 6.2-7.7 HB3 PRO 112 + QE PHE 47 far 0 100 0 - 6.4-8.1 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 6.8-11.7 HB2 ARG 74 + QE PHE 47 far 0 97 0 - 8.0-12.3 HB3 PRO 112 + QE PHE 347 far 0 100 0 - 8.1-12.8 HB3 GLU 113 + QE PHE 47 far 0 99 0 - 9.8-13.8 QB ARG 46 + QE PHE 347 far 0 95 0 - 9.9-15.6 HB2 LEU 93 + QE PHE 347 far 0 85 0 - 10.0-17.2 Violated in 20 structures by 1.53 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 = 1.00: QB GLN 91 + QE PHE 47 OK 95 100 98 98 2.1-4.4 ~87=37, 288/2.2=36, 4.0/425=32, ~1150=31...(12) HB3 LEU 87 + QE PHE 47 OK 91 100 100 91 1.8-4.5 3103/2.2=35, ~8274=31, 5.8/95=29, ~290=27...(10) QB GLN 91 - QE PHE 347 far 5 100 5 - 3.9-11.5 HB3 LEU 87 - QE PHE 347 far 2 100 3 - 4.7-9.8 HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 10 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.4-3.1 302/2.2=57, 3.1/2405=57, 3.1/2397=56, 3.0/317=47...(21) HB3 LEU 62 - QE PHE 347 far 5 71 8 - 3.7-14.0 HB3 LEU 65 - QE PHE 347 far 5 97 5 - 4.0-10.5 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 5.5-8.0 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 5.9-9.6 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.0-8.8 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 7.6-13.9 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 4.12 A increased from 3.88 A): 1 out of 5 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.5-4.0 3165/2.2=68, 3164=61, 3.2/95=61, ~293=49...(24) QG2 VAL 88 - QE PHE 347 far 12 97 13 - 3.4-9.9 QG1 VAL 119 - QE PHE 47 far 0 99 0 - 9.7-12.0 Violated in 1 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.70 A increased from 3.76 A): 1 out of 8 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 1.5-4.6 2.1/2405=89, 2.1/2397=88, 3.0/315=78, ~304=60...(17) HG LEU 65 - QE PHE 347 far 12 78 15 - 4.3-10.3 QD2 LEU 68 - QE PHE 47 far 2 95 3 - 5.2-6.6 QD2 LEU 68 - QE PHE 347 far 0 95 0 - 5.3-13.0 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 6.0-11.2 QD1 LEU 93 - QE PHE 347 far 0 81 0 - 9.4-14.3 Violated in 2 structures by 0.02 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 12 assignments used, quality = 0.97: QD1 LEU 65 + QE PHE 47 OK 96 98 98 100 1.8-4.3 2397=85, 2.1/2405=67, 304/2.2=65, 3.1/315=54...(21) QD1 LEU 87 + QE PHE 47 OK 30 76 43 92 3.3-5.2 8274/2.2=33, 3.1/314=25, 6.3/95=22, 6.6/316=19...(17) QD1 LEU 65 - QE PHE 347 far 5 98 5 - 3.8-7.1 QD1 LEU 87 - QE PHE 347 far 0 76 0 - 4.5-7.6 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.2-7.5 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 5.3-11.1 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.1-7.5 HG LEU 73 - QE PHE 47 far 0 60 0 - 6.4-9.2 HG LEU 73 - QE PHE 347 far 0 60 0 - 7.6-12.1 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 8.6-11.7 Violated in 2 structures by 0.01 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 1.3-4.2 2405=100, 2.1/2397=73, 2404/2.2=64, 3.1/315=61...(23) HG2 ARG 44 - QE PHE 47 far 10 100 10 - 3.4-7.2 QD2 LEU 65 - QE PHE 347 far 7 100 8 - 4.2-8.5 HG2 ARG 44 - QE PHE 347 far 0 100 0 - 8.5-15.6 Violated in 2 structures by 0.01 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 5.20 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.99: H HIS 51 + HD2 HIS 51 OK 99 100 100 100 3.5-5.1 782/4.0=79, 784/4.0=77, 5.8=71, 6.3/69=43...(9) H THR 56 - HD2 HIS 351 lone 0 100 33 1 4.6-18.9 H THR 56 - HD2 HIS 51 far 0 100 0 - 6.4-7.6 H ALA 63 - HD2 HIS 351 far 0 99 0 - 7.7-20.4 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.84: H VAL 88 + HZ PHE 47 OK 84 99 85 100 2.4-4.4 3.0/88=73, 4.0/293=63, 4.0/294=46, ~95=45...(13) H VAL 88 - HZ PHE 347 far 0 99 0 - 6.5-12.8 H GLU 113 - HZ PHE 347 far 0 73 0 - 9.0-17.9 H GLU 113 - HZ PHE 47 far 0 73 0 - 9.5-12.3 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 1.6-3.5 4.3=100 H ARG 48 - QD PHE 347 far 0 87 0 - 8.6-16.7 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 7.4-14.6 HE3 TRP 72 - HH2 TRP 372 far 0 97 0 - 7.5-15.0 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 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 5 96 5 - 3.2-16.9 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 6.5-8.4 HH2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 7.4-14.6 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 poor 12 87 43 33 3.3-5.4 2538/123=15, 195/136=12, 3095/3094=6, 3090/3089=5 H GLU 67 - HE3 TRP 372 far 2 100 3 - 4.6-17.6 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 HZ2 TRP 72 - HE3 TRP 372 far 0 78 0 - 6.1-15.6 H GLU 67 - HE3 TRP 72 far 0 100 0 - 6.8-8.5 HH2 TRP 72 - HE3 TRP 372 far 0 97 0 - 7.5-15.0 QE PHE 47 - HE3 TRP 372 far 0 87 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 24 from fc12no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 29 from fc12no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 55 from fc12no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 92 from fc12no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 98 from fc12no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 111 from fc12no.peaks (1.28, 4.25, 63.14 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.0-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 0 100 0 - 6.2-14.2 HG3 GLN 91 - HA THR 356 far 0 100 0 - 9.1-20.9 Violated in 0 structures by 0.00 A. Peak 120 from fc12no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 131 from fc12no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 133 from fc12no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 87 87 - 100 Peak 134 from fc12no.peaks (2.12, 4.22, 59.32 ppm; 4.09 A): 3 out of 29 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-3.0 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 3.6-4.7 2212/3.0=64, 5.1=52, ~2224=31, ~2220=31...(11) QB GLN 71 - HA GLU 67 poor 16 81 28 71 3.7-6.1 3.1/2481=35, 5.9/196=23, 6.3/2596=20, 7.4/2591=16...(6) HB2 PRO 112 - HA GLU 360 far 3 63 5 - 3.7-13.7 QB GLU 85 - HA GLU 367 far 0 92 0 - 5.3-15.2 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.4-8.6 QB GLN 59 - HA GLU 360 far 0 90 0 - 5.7-9.5 QB GLU 114 - HA GLU 360 far 0 96 0 - 5.8-16.8 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.0-7.6 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 6.0-12.9 QG GLU 53 - HA GLU 360 far 0 65 0 - 6.1-16.1 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 6.7-8.4 QB GLN 71 - HA GLU 367 far 0 81 0 - 6.8-15.4 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.6-9.8 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 7.7-11.9 QB GLU 85 - HA GLU 67 far 0 92 0 - 7.9-13.7 HG3 PRO 40 - HA GLU 367 far 0 81 0 - 8.2-24.6 QG GLU 90 - HA GLU 367 far 0 82 0 - 8.2-20.8 HG3 MET 83 - HA GLU 367 far 0 62 0 - 8.7-19.2 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 9.1-20.8 QB GLU 67 - HA GLU 367 far 0 92 0 - 9.2-13.2 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.3-18.0 QB GLU 114 - HA GLU 60 far 0 96 0 - 9.4-15.8 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.4-18.7 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 9.4-15.5 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 9.6-19.5 HB2 PRO 112 - HA GLU 67 far 0 53 0 - 9.7-13.9 HB2 PRO 112 - HA GLU 367 far 0 53 0 - 10.0-16.1 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 2.2-3.3 3.7=100 HG2 GLU 85 - HA GLU 367 far 0 79 0 - 5.6-17.7 HG2 GLU 81 - HA GLU 367 far 0 86 0 - 7.0-19.8 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 7.0-19.7 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 7.0-12.3 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 7.1-8.6 HB2 PRO 58 - HA GLU 360 far 0 94 0 - 7.6-13.1 HG2 GLU 81 - HA GLU 67 far 0 86 0 - 8.6-18.3 HG2 GLU 76 - HA GLU 367 far 0 73 0 - 9.0-17.8 HG2 GLU 85 - HA GLU 67 far 0 79 0 - 10.0-15.2 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 0 89 0 - 5.0-7.0 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 5.9-9.3 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 7.0-10.5 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 281 from fc12no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 296 from fc12no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from fc12no.peaks (1.94, 2.01, 29.28 ppm; 3.87 A): 2 out of 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 5 63 8 - 1.7-21.2 HB3 GLU 113 - HB3 GLU 360 far 4 75 5 - 3.8-16.9 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 5.7-24.0 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 5.8-18.1 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 6.3-19.5 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 6.4-17.3 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 7.2-17.8 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.2-17.5 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.2-9.0 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 7.3-14.4 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 7.3-14.4 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 7.5-23.1 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 7.7-19.0 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.9-12.0 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 8.2-13.5 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 8.5-19.7 QB ARG 46 - HB2 GLU 381 far 0 92 0 - 9.2-24.0 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 9.4-14.4 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.7-12.6 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 9.7-24.1 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 9.8-18.0 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 300 from fc12no.peaks (2.01, 1.94, 29.28 ppm; 3.89 A): 3 out of 28 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLN 82 + HB3 GLU 81 OK 24 92 30 86 3.6-5.3 3.4/2919=39, 6.0/2920=25, 6.2=24, ~1058=22...(9) QB GLU 76 - HB2 ARG 74 far 10 59 18 - 2.9-6.1 QG PRO 75 - HB2 ARG 74 far 9 50 18 - 2.9-5.8 HG LEU 93 - HB3 GLU 413 far 6 37 18 - 1.7-20.0 QG PRO 75 - HB2 ARG 374 far 5 50 10 - 3.5-14.2 QB GLN 82 - HB3 GLU 381 far 5 92 5 - 4.0-21.1 QB GLU 76 - HB2 ARG 374 far 4 59 8 - 3.0-10.2 HB3 GLU 60 - HB3 GLU 413 far 2 44 5 - 3.8-16.9 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 5.0-19.1 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 6.0-11.9 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 6.4-17.3 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 7.2-17.8 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 7.3-14.4 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.5-8.8 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 7.5-23.1 HG LEU 68 - HB3 GLU 381 far 0 68 0 - 8.0-24.1 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 8.0-13.8 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 8.2-10.9 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 8.2-13.5 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 9.2-23.6 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 9.4-14.4 HG LEU 68 - HB2 ARG 74 far 0 52 0 - 9.5-14.7 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 9.7-24.1 QB GLN 82 - HB3 GLU 413 far 0 39 0 - 9.9-21.8 HG LEU 68 - HB3 GLU 113 far 0 26 0 - 10.0-20.9 HB2 ARG 103 - HB3 GLU 413 far 0 36 0 - 10.0-22.8 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 9 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.8-3.0 4.0=100 QD1 LEU 87 + HA LEU 84 OK 100 100 100 100 1.0-2.7 3123=79, 3117/2.5=57, 2.1/3128=55, 3.1/3131=55...(22) QD1 LEU 87 + HA LEU 384 OK 44 100 48 93 3.4-6.1 3117/2.5=35, 8270/1923=33, ~3114=25, 2.1/3124=23...(13) ?HB3 LEU 73 + HA LEU 84 OK 33 95 83 43 3.6-5.2 1918/2940=11, 2968/6.1=11, 1932/2941=9, 2954/6.3=9...(6) QD1 LEU 84 - HA LEU 384 far 18 100 18 - 4.5-8.0 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.5-8.0 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 7.6-10.4 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.3-9.6 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 17 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 poor 12 60 20 - 4.2-20.0 HB2 ARG 103 - HB2 PRO 398 far 5 99 5 - 2.5-23.4 HB VAL 104 - HB2 PRO 398 far 2 76 3 - 5.2-22.2 QB ARG 123 - HB2 PRO 398 lone 0 92 38 1 2.7-21.6 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 7.2-26.2 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.6-20.7 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.1-12.5 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.4-10.2 HB2 PRO 109 - HB2 PRO 398 far 0 100 0 - 8.7-24.1 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 8.7-16.6 HB2 GLU 53 - HB2 PRO 398 far 0 92 0 - 8.7-23.9 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 9.0-13.7 HG LEU 93 - HB2 PRO 398 far 0 99 0 - 9.2-26.3 HB3 PRO 98 - HB2 PRO 398 far 0 100 0 - 9.8-28.4 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.9-12.2 HB2 GLU 113 - HB2 PRO 398 far 0 63 0 - 9.9-28.1 Violated in 0 structures by 0.00 A. Peak 412 from fc12no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 440 from fc12no.peaks (4.13, 1.45, 18.62 ppm; 3.69 A): 3 out of 5 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 + QB ALA 102 OK 32 60 68 79 2.1-4.2 2.3/1796=31, 3448=27, 484/2.9=25, 3438/5.3=16...(10) HA GLU 99 + QB ALA 102 OK 23 85 40 68 3.9-4.6 2033/2.9=29, 5.4/3448=23, 2032/5.3=19, 5.5/1796=14...(6) HA PRO 98 - QB ALA 402 far 0 60 0 - 7.8-22.8 HA GLU 99 - QB ALA 402 far 0 85 0 - 8.7-21.9 Violated in 0 structures by 0.00 A. Peak 441 from fc12no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 455 from fc12no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 476 from fc12no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 487 from fc12no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB2 PRO 112 + HB2 PRO 112 OK 97 97 - 100 HB3 PRO 38 + HB3 PRO 38 OK 43 43 - 100 Peak 516 from fc12no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 548 from fc12no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 555 from fc12no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 559 from fc12no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 584 from fc12no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 606 from fc12no.peaks (2.27, 1.09, 24.72 ppm; 3.81 A): 2 out of 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 56 98 58 100 1.5-5.4 2.3/2133=48, 169/174=48, 2.3/2139=42, 1755/2.1=42...(17) HG2 PRO 97 - QG1 VAL 419 far 5 93 5 - 3.6-11.8 HG2 PRO 97 - QG1 VAL 119 far 5 93 5 - 3.7-6.8 HG2 PRO 58 - QG1 VAL 419 far 2 98 3 - 4.1-10.9 QB GLN 107 - QG1 VAL 119 far 2 60 3 - 4.3-6.7 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 4.9-9.5 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 5.6-15.0 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 5.7-10.8 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 6.4-8.7 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 6.4-12.3 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 7.4-15.1 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 7.6-16.2 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.3-11.5 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 3.0-3.2 3.2=100 HA GLU 53 + QG2 THR 56 OK 74 83 90 99 3.6-4.3 3.3/2078=53, 3.0/2081=42, 3.0/2082=41, ~2120=28...(17) HA ALA 117 - QG2 THR 356 far 5 96 5 - 3.7-12.9 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.3-5.7 HA GLU 53 - QG2 THR 356 far 0 83 0 - 5.9-14.2 HA ALA 117 - QG2 THR 56 far 0 96 0 - 6.1-12.0 HA THR 56 - QG2 THR 356 far 0 100 0 - 6.2-14.2 HA ALA 55 - QG2 THR 356 far 0 68 0 - 8.3-15.3 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 17 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-2.7 3.0=100 QB ARG 70 + HA GLU 67 OK 56 58 100 97 2.1-3.8 3.2/2593=56, 3.2/2591=47, 989/196=46, 2.5/2596=42...(9) HB2 GLU 113 - HA GLU 360 far 5 96 5 - 4.3-16.3 HB2 GLU 81 - HA GLU 367 far 0 88 0 - 5.3-19.2 HB2 GLU 81 - HA GLU 67 far 0 88 0 - 6.0-17.5 QG PRO 75 - HA GLU 367 far 0 75 0 - 6.1-15.3 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 6.2-16.2 QG PRO 75 - HA GLU 67 far 0 75 0 - 6.8-9.7 QB ARG 70 - HA GLU 367 far 0 58 0 - 7.1-12.0 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 7.5-19.9 QB GLN 82 - HA GLU 367 far 0 91 0 - 7.5-18.4 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 7.7-13.2 HG LEU 93 - HA GLU 60 far 0 99 0 - 8.7-15.9 HG LEU 93 - HA GLU 360 far 0 99 0 - 8.9-19.8 HB2 GLU 113 - HA GLU 67 far 0 85 0 - 9.2-18.9 HB3 PRO 97 - HA GLU 360 far 0 57 0 - 9.3-20.1 QB GLU 76 - HA GLU 367 far 0 82 0 - 9.4-15.8 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 7 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.0-4.1 3.7=100 HG2 GLU 67 + HA GLU 67 OK 71 71 100 100 3.0-3.7 4.1=94, 1.8/1364=73, 2472/3.0=49, ~951=36...(11) HB2 LEU 87 - HA GLU 367 far 0 55 0 - 5.5-16.4 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 6.3-12.5 HB2 LEU 87 - HA GLU 67 far 0 55 0 - 7.5-9.4 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.3-12.7 HG2 GLN 101 - HA GLU 360 far 0 83 0 - 9.6-20.1 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; 5.09 A increased from 4.52 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + QB ALA 115 OK 97 100 98 100 3.8-5.0 166/1688=74, 977/982=58, 147/1687=55, ~8310=54...(20) QD2 LEU 62 + QB ALA 415 OK 20 100 25 81 5.0-7.6 8216/180=48, 8215/145=35, 1618/4.7=13, 3746/3742=10...(10) Violated in 2 structures by 0.01 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 = 0.80: QD1 LEU 96 + QB ALA 115 OK 80 81 100 100 1.6-5.1 165/1688=74, 3320=56, 8140/4.6=55, 148/1687=55...(16) QD1 LEU 96 - QB ALA 415 far 8 81 10 - 3.0-10.9 Violated in 0 structures by 0.00 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.63: QD2 LEU 89 + QB ALA 115 OK 63 65 100 96 2.2-3.7 1287/2.9=51, 979/982=50, 3744/3742=47, 1279/1689=27...(10) QD2 LEU 89 - QB ALA 415 far 0 65 0 - 5.0-12.7 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.1-7.7 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 7.0-9.2 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.3-11.4 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 8.1-13.0 Violated in 0 structures by 0.00 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 2.3-4.5 3937/2.1=68, ~3942=54, 3917/2.9=51, 3882/4.9=43...(30) QQG VAL 104 + QB ALA 115 OK 55 78 100 70 1.8-3.9 3591/3320=36, 3580/1688=36, 3579/1687=14, 1.9/1684=9...(6) QD1 ILE 100 - QB ALA 115 far 14 93 15 - 4.5-7.8 QD2 LEU 118 - QB ALA 415 far 4 81 5 - 4.8-12.9 QQG VAL 104 - QB ALA 415 far 4 78 5 - 3.8-11.3 QD1 LEU 122 - QB ALA 115 far 4 71 5 - 4.4-8.0 HB3 LEU 96 - QB ALA 415 far 3 68 5 - 3.2-12.1 HB3 LEU 96 - QB ALA 115 far 3 68 5 - 4.6-7.6 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.0-6.7 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 5.6-9.2 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.4-9.3 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.5-9.7 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 7.2-12.4 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 7.3-14.7 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 7.3-9.0 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.5-13.4 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.5-13.8 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.8-10.6 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 1.9-3.2 2.3/3686=97, 3887/2.1=97, 2.3/1686=86, 3698/2.9=80...(18) HG LEU 89 + QB ALA 115 OK 73 89 83 100 3.9-6.3 2.1/1680=100, ~1287=60, 3270/3252=5, 3266/3253=3 HB2 LEU 62 + QB ALA 115 OK 43 100 45 96 4.6-7.7 3.1/1678=62, ~8310=50, ~1288=47, 2295/982=29...(10) HG LEU 89 - QB ALA 415 far 4 89 5 - 4.9-16.4 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.5-11.7 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 6.6-10.1 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 7.2-16.4 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 7.5-18.7 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.7-8.9 HG3 ARG 103 - QB ALA 415 far 0 100 0 - 8.7-18.4 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.9-11.7 QB LEU 84 - QB ALA 115 far 0 99 0 - 8.9-11.2 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1683 from fc12no.peaks (1.91, 1.41, 18.89 ppm; 4.86 A): 5 out of 16 assignments used, quality = 1.00: HB3 PRO 112 + QB ALA 115 OK 99 100 100 99 3.8-4.9 2.3/3742=74, ~3804=48, 3795/1680=33, 3751/1678=32...(12) HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.3-3.4 2.3/1682=94, 1283/2.9=86, 3686=73, 3.0/1686=64...(17) HG LEU 118 + QB ALA 115 OK 73 73 100 100 3.1-4.3 3888/2.1=71, ~3937=66, ~3942=65, 2.1/1681=52...(15) HB2 LEU 93 + QB ALA 115 OK 52 83 70 90 4.1-5.9 6.9/1687=33, 3.1/3253=29, ~3293=26, 3.0/1684=26...(9) QB ALA 61 + QB ALA 115 OK 30 89 38 91 4.7-6.7 158/1688=70, 1595/1678=35, 171/178=26, 144/1687=23...(6) HB2 LEU 93 - QB ALA 415 poor 14 83 43 38 1.8-16.0 ~3299=18, 158/180=7, 171/178=4, ~3293=3...(9) HB3 GLU 113 - QB ALA 415 lone 7 99 45 15 1.8-13.0 3.0/3840=10, 3827/1692=3, 1.8/1684=2, ~567=1 HG LEU 118 - QB ALA 415 far 2 73 3 - 5.2-14.3 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 5.6-15.9 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.2-7.1 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 6.4-12.0 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.5-9.4 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.1-10.2 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.6-9.4 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 8.5-18.0 HG LEU 122 - QB ALA 415 far 0 73 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 1684 from fc12no.peaks (1.99, 1.41, 18.89 ppm; 4.86 A): 3 out of 13 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.4-4.0 1.8/3686=95, 2.3/1682=94, 3704/2.9=83, 3.0/1686=64...(19) HG LEU 93 + QB ALA 115 OK 86 100 95 90 2.2-5.6 3284/1687=34, ~3293=33, 3265/3320=32, 2.1/3253=31...(8) HB VAL 104 + QB ALA 115 OK 31 60 85 60 2.2-5.7 1.9/1681=45, 3589/3320=27 HG LEU 93 - QB ALA 415 poor 9 100 28 33 2.9-16.2 ~3299=23, ~1286=4, ~3293=4, 3.0/1683=3 HB3 GLU 60 - QB ALA 415 far 5 97 5 - 5.3-14.2 HB2 GLU 113 - QB ALA 415 lone 5 78 38 16 2.0-13.6 3.0/3840=10, 4.0/1270=3, 1.8/1683=2, ~567=1 HB2 GLU 113 - QB ALA 115 far 2 78 3 - 5.4-6.5 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.0-16.0 HB VAL 104 - QB ALA 415 far 0 60 0 - 6.1-15.0 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.7-9.6 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 7.2-18.2 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.0-11.4 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 9.2-17.1 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 21 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 100 100 100 100 3.5-4.3 1282/2.9=83, 5.0=70, 3857/1263=52, 3860/982=51...(19) HG2 PRO 109 + QB ALA 115 OK 97 97 100 100 2.0-3.6 1.8/1682=95, 2.3/3686=80, 2.3/1686=61, ~3887=59...(17) HB2 PRO 112 + QB ALA 115 OK 62 85 75 98 4.0-5.2 2.3/3742=69, ~3804=41, 8210/1678=39, 3793/1680=26...(13) HB2 LEU 118 - QB ALA 115 far 12 100 13 - 4.4-6.4 QB GLN 105 - QB ALA 115 far 6 78 8 - 4.9-7.4 QB GLU 114 - QB ALA 415 far 5 100 5 - 2.7-13.9 QB GLN 59 - QB ALA 415 far 5 99 5 - 3.8-10.8 QB GLN 59 - QB ALA 115 far 2 99 3 - 5.1-8.3 HB2 PRO 112 - QB ALA 415 far 2 85 3 - 5.0-11.0 QG GLU 90 - QB ALA 415 far 2 76 3 - 3.2-16.2 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 5.7-13.1 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.4-15.5 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.4-9.0 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.4-17.3 QB GLU 85 - QB ALA 115 far 0 99 0 - 6.8-9.4 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 7.5-17.0 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 7.6-14.4 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 8.6-18.1 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.8-11.2 QB GLU 85 - QB ALA 415 far 0 99 0 - 9.1-15.1 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.3-10.4 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 5 99 5 - 3.8-13.8 H VAL 104 - QB ALA 115 far 0 97 0 - 5.0-7.5 H GLY 121 - QB ALA 115 far 0 97 0 - 6.6-8.8 H GLY 121 - QB ALA 415 far 0 97 0 - 6.8-14.6 H VAL 104 - QB ALA 415 far 0 97 0 - 6.9-16.7 Violated in 0 structures by 0.00 A. Peak 1691 from fc12no.peaks (8.50, 1.41, 18.89 ppm; 4.50 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.1-2.8 3.6=100 H ALA 116 - QB ALA 415 far 17 100 18 - 4.1-11.5 H GLN 101 - QB ALA 415 far 0 99 0 - 5.5-15.0 H LEU 89 - QB ALA 115 far 0 100 0 - 5.7-7.8 H GLN 59 - QB ALA 115 far 0 95 0 - 6.0-7.4 H GLN 101 - QB ALA 115 far 0 99 0 - 6.2-9.5 H GLN 59 - QB ALA 415 far 0 95 0 - 6.6-11.0 H LEU 89 - QB ALA 415 far 0 100 0 - 7.1-14.2 Violated in 0 structures by 0.00 A. Peak 1762 from fc12no.peaks (-0.63, -0.63, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD2 LEU 73 + QD2 LEU 73 OK 93 93 - 100 Peak 1794 from fc12no.peaks (7.37, 1.45, 18.62 ppm; 4.12 A): 1 out of 8 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.3-3.1 3.7=100 H ILE 100 - QB ALA 102 far 2 100 3 - 4.5-5.4 H TRP 72 - QB ALA 42 far 0 47 0 - 7.0-8.6 H ILE 100 - QB ALA 402 far 0 100 0 - 7.7-19.6 QE PHE 47 - QB ALA 42 far 0 67 0 - 8.0-10.5 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.0-10.5 H ARG 103 - QB ALA 402 far 0 97 0 - 9.3-22.1 H GLU 67 - QB ALA 342 far 0 47 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 1795 from fc12no.peaks (8.09, 1.45, 18.62 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 6 47 13 - 4.4-5.3 H GLY 106 - QB ALA 102 far 0 76 0 - 4.7-5.8 H GLY 106 - QB ALA 402 far 0 76 0 - 6.7-24.0 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 5.40 A increased from 4.80 A): 3 out of 12 assignments used, quality = 0.98: QG GLN 105 + QB ALA 102 OK 78 78 100 100 4.1-5.2 1588/2.1=95, ~1587=79, ~496=63, ~1591=62...(11) HB2 PRO 98 + QB ALA 102 OK 74 81 95 97 3.4-5.6 2.3/3448=86, ~3437=55, ~484=27, 8.8/1793=15 HG2 GLN 101 + QB ALA 102 OK 62 100 63 100 4.0-6.2 1.8/4091=73, 6.1=71, 656/5.0=69, 5.5/1210=66...(17) HB2 PRO 98 - QB ALA 402 far 0 81 0 - 6.4-23.8 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 7.6-12.2 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 7.8-16.7 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.0-15.6 HG2 GLU 114 - QB ALA 402 far 0 96 0 - 8.7-21.7 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 9.0-22.5 QG GLN 105 - QB ALA 402 far 0 78 0 - 9.6-21.3 HG2 GLN 101 - QB ALA 402 far 0 100 0 - 9.6-20.8 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.7-12.3 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 86 95 93 98 2.5-5.0 8186/3115=62, 3067/8312=52, 3133/8270=47, 3134/8223=38...(23) Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.52 A): 1 out of 11 assignments used, quality = 0.89: QB ALA 63 + HA GLU 60 OK 89 97 100 92 1.8-3.8 900/389=72, 863/3.0=47, 911/2247=28, 5.9/2247=17 ?HB3 LEU 73 - HA GLU 367 far 1 45 3 - 4.8-18.3 QG ARG 74 - HA GLU 67 far 0 55 0 - 5.2-8.4 QB ALA 63 - HA GLU 67 far 0 87 0 - 6.4-7.7 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 6.5-18.7 QB ALA 63 - HA GLU 360 far 0 97 0 - 7.1-11.2 QB ALA 63 - HA GLU 367 far 0 87 0 - 8.1-13.1 QG ARG 74 - HA GLU 367 far 0 55 0 - 9.1-14.8 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 9.9-12.1 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-2.7 3.0=100 H CYS 69 + HA GLU 67 OK 58 84 73 96 3.6-4.7 959/3.6=56, 198/196=35, 199/3.0=29, 987/6.5=22...(14) H CYS 69 - HA GLU 367 far 0 84 0 - 5.8-15.7 H GLU 60 - HA GLU 360 far 0 100 0 - 7.8-12.0 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 = 0.96: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.3-5.4 3020/2.5=83, 3045/5.3=59, 364/3011=49, 5.0/3117=48...(15) H VAL 88 + QB LEU 384 OK 40 93 45 95 4.9-9.6 6.9/3008=42, 7.8/2999=34, 5.0/3114=33, 5.0/3117=29...(12) Violated in 0 structures by 0.00 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 3.94 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.9-3.8 88=87, 2.2/3154=66, 8203/3.2=58, 321/3.0=47...(14) HZ PHE 47 - HA VAL 388 far 0 96 0 - 5.9-11.6 H LEU 86 - HA VAL 88 far 0 100 0 - 6.3-7.4 H LEU 86 - HA VAL 388 far 0 100 0 - 8.6-12.4 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 1.4-2.9 95=96, 2.2/3153=73, 316/3.2=56, 2405/3140=37...(19) HH2 TRP 72 - HA VAL 88 far 5 63 8 - 4.4-8.0 H GLU 67 - HA VAL 88 far 0 87 0 - 5.5-7.2 QE PHE 47 - HA VAL 388 far 0 100 0 - 5.8-9.8 H GLU 67 - HA VAL 388 far 0 87 0 - 6.0-15.2 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.2-10.3 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 6.3-12.7 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 6.9-14.4 H TRP 72 - HA VAL 88 far 0 73 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 3.96 A): 1 out of 24 assignments used, quality = 0.41: QD2 LEU 118 + HG3 GLU 114 OK 41 98 43 98 1.7-5.6 3879/1.8=78, 3882/502=47, 3932/2.5=37, 3917/3865=34...(9) QD1 ILE 100 - QG GLU 54 poor 20 66 30 - 3.7-5.8 QD1 LEU 93 - HG3 GLU 414 far 9 60 15 - 1.8-18.4 QD1 LEU 118 - HG3 GLU 114 far 3 68 5 - 3.7-7.4 QD1 LEU 118 - HG3 GLU 414 far 3 68 5 - 3.7-19.0 QG2 ILE 100 - QG GLU 54 lone 3 98 38 7 3.2-5.7 1614/3380=6, 3396/3390=1 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 5.6-7.8 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 5.9-19.1 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.0-10.7 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 6.1-10.2 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 6.9-18.1 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 7.0-13.8 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 7.2-9.4 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 7.9-13.9 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 7.9-10.2 HB3 LEU 96 - HG3 GLU 414 far 0 93 0 - 8.3-20.2 QD1 ILE 100 - HG3 GLU 414 far 0 68 0 - 8.6-15.5 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 8.9-13.5 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 9.3-15.1 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.3-12.6 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 9.5-16.6 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 9.7-13.9 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 9.7-14.0 QG2 ILE 100 - HG3 GLU 414 far 0 99 0 - 9.8-16.6 Violated in 19 structures by 0.44 A. Peak 8110 from fc12no.peaks (-0.09, 6.84, 91.10 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8111 from fc12no.peaks (0.94, 6.84, 91.10 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.98 A increased from 3.75 A): 3 out of 21 assignments used, quality = 0.88: QB GLU 114 + HA ALA 115 OK 71 72 100 98 3.7-4.6 3859/3.0=50, 5.6=37, ~1281=29, ~3870=28...(14) HB2 LEU 118 + HA ALA 115 OK 41 87 48 99 3.0-5.3 3.1/3942=55, 3.0/3888=47, 3.1/3937=47, 4.0/8121=26...(17) QB GLN 59 + HA ALA 116 OK 30 65 48 98 3.6-6.6 8137/2.1=65, 5.4/2136=30, ~2197=27, ~1622=24...(18) QB GLN 59 - HA ALA 416 far 3 65 5 - 2.6-9.1 HB2 GLU 60 - HA ALA 416 far 2 96 3 - 4.5-12.6 QB GLU 114 - HA ALA 415 far 2 72 3 - 3.8-18.0 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 5.3-7.2 QB GLN 59 - HA ALA 115 far 0 62 0 - 5.7-10.7 QB GLU 114 - HA ALA 416 far 0 75 0 - 5.7-13.9 QG GLU 90 - HA ALA 416 far 0 100 0 - 5.8-18.7 QB GLN 59 - HA ALA 415 far 0 62 0 - 5.9-12.9 QG GLU 90 - HA ALA 415 far 0 98 0 - 6.2-20.8 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.6-7.2 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 6.8-16.8 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 7.6-9.6 HB2 LEU 118 - HA ALA 416 far 0 90 0 - 7.7-14.9 HB2 LEU 118 - HA ALA 415 far 0 87 0 - 9.1-19.4 QG GLU 53 - HA ALA 416 far 0 90 0 - 9.2-14.5 QG GLU 53 - HA ALA 116 far 0 90 0 - 9.2-13.2 QB GLU 85 - HA ALA 115 far 0 90 0 - 9.7-12.6 QG GLU 90 - HA ALA 115 far 0 98 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.78 A): 0 out of 14 assignments used, quality = 0.00: HG2 GLN 101 + HA ALA 416 poor 13 67 20 - 3.4-15.2 HG2 GLN 101 + HA ALA 415 far 3 65 5 - 2.3-17.4 HG2 GLN 101 + HA ALA 116 far 0 67 0 - 5.3-10.5 HG3 GLU 60 + HA ALA 416 far 0 99 0 - 6.6-14.6 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 6.7-10.2 QG GLU 99 + HA ALA 116 far 0 97 0 - 8.3-11.4 QG GLU 99 + HA ALA 415 far 0 94 0 - 8.6-15.5 HG3 GLU 60 + HA ALA 415 far 0 97 0 - 8.6-19.0 HG3 GLU 60 + HA ALA 116 far 0 99 0 - 8.7-11.1 HB VAL 88 + HA ALA 116 far 0 70 0 - 9.1-12.5 HB VAL 88 + HA ALA 416 far 0 70 0 - 9.1-14.7 QG GLU 99 + HA ALA 416 far 0 97 0 - 9.2-13.3 HB VAL 88 + HA ALA 115 far 0 67 0 - 9.5-13.7 QG GLU 99 + HA ALA 115 far 0 94 0 - 9.9-13.0 Violated in 20 structures by 3.05 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 16 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.6-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.0-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 81 100 83 99 3.0-5.1 840/2.1=53, 3.9/2136=46, ~8137=39, 5.0/3890=39...(22) H GLN 59 - HA ALA 416 far 5 100 5 - 4.2-8.6 H ALA 116 - HA ALA 416 far 2 86 3 - 4.2-10.3 H GLN 101 - HA ALA 415 far 0 95 0 - 5.1-18.0 H GLN 101 - HA ALA 116 far 0 98 0 - 6.5-10.9 H ALA 116 - HA ALA 415 far 0 83 0 - 6.5-15.0 H GLN 101 - HA ALA 416 far 0 98 0 - 6.8-15.3 H GLN 59 - HA ALA 115 far 0 98 0 - 7.1-9.5 H LEU 89 - HA ALA 416 far 0 82 0 - 7.7-15.7 H GLN 101 - HA ALA 115 far 0 95 0 - 7.8-11.4 H GLN 59 - HA ALA 415 far 0 98 0 - 8.9-13.2 H LEU 89 - HA ALA 115 far 0 79 0 - 9.2-11.5 H LEU 89 - HA ALA 116 far 0 82 0 - 9.3-11.7 H LEU 89 - HA ALA 415 far 0 79 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.98: H LEU 118 + HA ALA 115 OK 96 97 100 99 3.0-4.3 586=56, 3921/3942=52, 3912/3888=43, 3916/3937=38...(15) H LEU 118 + HA ALA 116 OK 61 99 63 99 3.6-5.2 574/3.6=77, 1694/4.9=52, 8239/3959=36, 531/584=34...(12) H GLU 114 - HA ALA 115 far 17 94 18 - 4.6-5.2 H LEU 118 - HA ALA 416 far 5 99 5 - 4.3-12.6 H GLU 114 - HA ALA 415 far 2 94 3 - 4.2-18.0 H GLU 114 - HA ALA 416 far 0 97 0 - 5.7-13.6 H GLU 114 - HA ALA 116 far 0 97 0 - 6.4-6.9 H LEU 118 - HA ALA 415 far 0 97 0 - 6.7-17.3 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 1 out of 5 assignments used, quality = 0.44: HG LEU 73 + QE MET 83 OK 44 95 53 88 1.7-4.2 2.1/1635=48, 2.1/2937=34, 1912=19, 4.3/2648=13...(15) HG LEU 73 - QE MET 383 far 0 95 0 - 4.9-9.7 QD1 LEU 65 - QE MET 83 far 0 71 0 - 9.2-11.2 Violated in 8 structures by 0.52 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.36: HG3 LYS 80 + QE MET 83 OK 36 100 48 75 2.7-4.4 3.7/1639=49, 5.1/1650=21, 1047/1649=21, 7.7/1034=7...(7) ?HB3 LEU 73 - QE MET 83 far 15 97 15 - 3.4-5.0 HG3 LYS 80 - QE MET 383 far 2 100 3 - 4.1-11.3 Violated in 11 structures by 0.22 A. Peak 8124 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 98 98 100 99 1.4-2.6 2977=85, 3004/1636=55, 3.0/1640=42, 3.8/1648=39...(14) HB VAL 77 + QE MET 83 OK 22 83 30 87 3.1-5.2 2.1/1730=37, 2776/1645=30, 4.0/1018=28, 2775=23...(13) HB VAL 77 - QE MET 383 far 0 83 0 - 4.9-10.9 HG3 GLU 81 - QE MET 83 far 0 98 0 - 5.2-7.5 HB2 MET 83 - QE MET 383 far 0 98 0 - 5.4-9.8 HG3 GLU 81 - QE MET 383 far 0 98 0 - 6.4-14.0 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.5-3.1 3.3=100 HG2 MET 83 - QE MET 383 far 6 78 8 - 4.4-11.9 HB2 CYS 69 - QE MET 83 far 0 90 0 - 5.3-7.4 HD3 ARG 44 - QE MET 383 far 0 98 0 - 7.0-15.3 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.0-10.0 HB2 CYS 69 - QE MET 383 far 0 90 0 - 8.7-10.9 HB3 ASP 37 - QE MET 83 far 0 78 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.72 A): 0 out of 5 assignments used, quality = 0.00: HE3 LYS 80 + QE MET 383 far 6 63 10 - 3.8-13.5 HE3 LYS 80 + QE MET 83 far 5 63 8 - 2.3-6.7 HD3 ARG 66 + QE MET 383 far 0 68 0 - 7.7-14.7 HD3 ARG 66 + QE MET 83 far 0 68 0 - 8.2-12.4 HB3 PHE 47 + QE MET 83 far 0 76 0 - 9.8-11.8 Violated in 19 structures by 1.04 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.28 A increased from 3.08 A): 1 out of 7 assignments used, quality = 0.94: HA LYS 80 + QE MET 83 OK 94 100 100 94 1.8-3.5 3.7/8123=37, 2861/1636=35, 2.9/1650=26, 2903/1648=24...(18) HA LEU 84 - QE MET 83 far 0 71 0 - 4.6-5.4 HA LYS 80 - QE MET 383 far 0 100 0 - 5.7-10.4 HA ARG 66 - QE MET 83 far 0 96 0 - 6.4-9.5 HA LEU 84 - QE MET 383 far 0 71 0 - 7.5-9.6 HA ARG 66 - QE MET 383 far 0 96 0 - 8.8-11.7 HD3 PRO 112 - QE MET 83 far 0 87 0 - 9.9-12.6 Violated in 4 structures by 0.03 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.12 A): 0 out of 6 assignments used, quality = 0.00: H LEU 73 + QE MET 83 far 4 81 5 - 4.5-5.8 H ARG 70 + QE MET 83 far 0 98 0 - 5.6-7.5 H ARG 70 + QE MET 383 far 0 98 0 - 7.2-11.5 H LEU 73 + QE MET 383 far 0 81 0 - 7.6-11.0 H GLU 41 + QE MET 383 far 0 99 0 - 9.4-17.1 H GLU 41 + QE MET 83 far 0 99 0 - 9.6-11.0 Violated in 20 structures by 0.94 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.24 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 3.7-4.1 3.0/2977=71, 3.0/1648=70, 2971/3.3=67, 2973/2937=56...(15) HA MET 83 - QE MET 383 far 0 100 0 - 5.4-12.1 Violated in 0 structures by 0.00 A. Peak 8131 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 - 3.7-5.9 QE PHE 50 - HA GLU 360 poor 7 76 38 25 1.6-13.3 265/3.0=12, ~276=10, 84/4.9=4, 76/389=2 QE PHE 50 - HA GLU 67 far 0 65 0 - 8.7-11.0 Violated in 18 structures by 0.95 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 9 assignments used, quality = 0.00: H ARG 44 + HA GLU 367 far 0 91 0 - 4.8-22.6 H GLU 53 + HA GLU 360 far 0 60 0 - 5.4-17.4 H GLU 53 + HA GLU 60 far 0 60 0 - 6.9-8.9 H ASP 120 + HA GLU 360 far 0 60 0 - 8.1-15.7 H ASP 120 + HA GLU 60 far 0 60 0 - 8.2-13.4 H GLU 54 + HA GLU 360 far 0 87 0 - 8.5-19.4 H ARG 44 + HA GLU 67 far 0 91 0 - 9.4-11.4 H ALA 55 + HA GLU 60 far 0 85 0 - 9.6-11.0 H ALA 55 + HA GLU 360 far 0 85 0 - 9.7-17.7 Violated in 20 structures by 3.40 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.82 A): 6 out of 12 assignments used, quality = 1.00: HZ PHE 92 + QB ALA 116 OK 93 93 100 99 1.0-3.4 176=69, 117/2.1=60, 2.2/162=44, 182/8140=30...(17) HE22 GLN 59 + QB ALA 116 OK 88 99 90 99 2.2-4.6 856=57, 3.9/8137=53, 1.7/850=37, 855/4.5=32...(21) QD PHE 92 + QB ALA 116 OK 69 96 75 97 2.6-4.1 2.2/162=44, 1687/4.6=35, 3.8/176=35, 148/8140=25...(20) HE22 GLN 59 + QB ALA 416 OK 37 99 45 84 1.6-9.2 856=24, 3.5/1622=23, 3.5/2206=19, 1.7/850=17...(16) QD PHE 92 + QB ALA 416 OK 30 96 48 66 1.4-7.4 2.2/1657=17, 152/8257=11, 148/8140=11, 3.8/176=8...(17) HZ PHE 92 + QB ALA 416 OK 25 93 35 77 1.5-6.8 168/8262=38, 170/8257=26, 2.2/1657=17, 176=15...(11) H LEU 96 - QB ALA 416 far 6 60 10 - 1.7-12.4 H LEU 96 - QB ALA 116 far 0 60 0 - 5.4-9.1 HE22 GLN 107 - QB ALA 416 far 0 99 0 - 7.8-14.3 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 7.9-10.7 H PHE 50 - QB ALA 416 far 0 97 0 - 9.2-15.6 H PHE 50 - QB ALA 116 far 0 97 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.13 A): 1 out of 24 assignments used, quality = 0.43: QB GLN 59 + QB ALA 116 OK 43 98 48 92 1.6-5.2 2.5/1622=27, 837/840=25, 3.9/856=19, 5.4/2138=18...(19) QB GLN 59 - QB ALA 416 poor 20 98 20 - 1.4-6.6 HB2 PRO 112 - QB ALA 116 far 6 81 8 - 3.5-5.4 HB2 GLU 60 - QB ALA 416 far 5 99 5 - 1.9-10.0 QG GLU 90 - QB ALA 416 far 0 81 0 - 4.6-15.1 QB GLN 105 - QB ALA 416 far 0 73 0 - 4.7-15.0 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 4.8-8.1 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 4.9-7.4 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 5.2-8.5 HG2 PRO 109 - QB ALA 416 far 0 95 0 - 5.3-13.1 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.4-6.0 HB2 LEU 118 - QB ALA 416 far 0 100 0 - 6.1-11.7 QB GLU 114 - QB ALA 416 far 0 100 0 - 6.3-11.1 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.3-8.1 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 6.4-12.1 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 6.8-11.1 QB GLN 105 - QB ALA 116 far 0 73 0 - 6.9-11.5 QB GLU 85 - QB ALA 416 far 0 100 0 - 8.0-13.2 QG GLU 90 - QB ALA 116 far 0 81 0 - 8.0-11.6 HG3 PRO 98 - QB ALA 416 far 0 89 0 - 8.1-17.8 QB GLU 85 - QB ALA 116 far 0 100 0 - 8.4-11.0 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 8.8-13.4 QB GLU 67 - QB ALA 116 far 0 100 0 - 9.1-12.9 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 9.2-12.5 Violated in 19 structures by 1.81 A. Peak 8138 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 far 12 93 13 - 3.1-13.0 HG3 GLU 60 + QB ALA 416 far 2 99 3 - 3.8-11.9 HG2 GLN 101 + QB ALA 116 far 0 93 0 - 5.8-10.4 HG3 GLU 60 + QB ALA 116 far 0 99 0 - 6.6-9.8 QG GLU 99 + QB ALA 416 far 0 78 0 - 7.4-12.0 QG GLU 99 + QB ALA 116 far 0 78 0 - 8.3-11.1 Violated in 20 structures by 3.77 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.66 A): 0 out of 7 assignments used, quality = 0.00: HB3 LEU 62 + QB ALA 116 poor 19 76 25 - 3.8-6.4 HB3 LEU 89 + QB ALA 416 far 5 100 5 - 3.9-13.1 HB3 LEU 62 + QB ALA 416 far 0 76 0 - 5.3-8.4 HB3 LEU 89 + QB ALA 116 far 0 100 0 - 6.1-9.5 HB3 LEU 65 + QB ALA 416 far 0 96 0 - 6.7-12.0 HB3 LEU 65 + QB ALA 116 far 0 96 0 - 6.9-10.2 HB3 LEU 86 + QB ALA 416 far 0 100 0 - 8.7-17.1 Violated in 19 structures by 1.42 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 3.00 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - QB ALA 116 poor 18 93 33 60 2.4-5.7 1679/4.6=20, 165/162=17, 182/176=17, 3951/8.6=10...(11) QD1 LEU 96 - QB ALA 416 poor 8 93 40 21 1.9-8.4 165/162=7, 3324/8262=5, 182/176=4, 3353/856=2...(8) Violated in 20 structures by 2.13 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.13 A): 1 out of 13 assignments used, quality = 0.40: HB2 LEU 65 + QB ALA 61 OK 40 89 48 94 2.9-5.9 3.1/1598=64, 3.1/1597=51, 3.0/1599=35, 2366/1595=23...(8) HB2 GLU 53 - QB ALA 61 far 0 97 0 - 5.7-9.4 HB3 GLN 101 - QB ALA 61 far 0 95 0 - 6.1-10.5 HB VAL 104 - QB ALA 61 far 0 100 0 - 7.8-9.4 HB2 LEU 65 - QB ALA 361 far 0 89 0 - 7.9-10.9 HG LEU 118 - QB ALA 61 far 0 60 0 - 8.0-9.7 HB3 GLN 101 - QB ALA 361 far 0 95 0 - 8.4-14.6 QB ARG 123 - QB ALA 361 far 0 97 0 - 8.5-14.7 HB2 PRO 109 - QB ALA 61 far 0 65 0 - 8.8-10.9 HB3 PRO 98 - QB ALA 361 far 0 71 0 - 8.8-18.1 QB ARG 123 - QB ALA 61 far 0 97 0 - 8.8-12.0 QB ARG 70 - QB ALA 61 far 0 92 0 - 9.6-11.5 HG LEU 118 - QB ALA 361 far 0 60 0 - 9.9-12.9 Violated in 19 structures by 1.06 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.37 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 100 + QB ALA 61 far 0 85 0 - 6.4-10.1 Violated in 20 structures by 3.51 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 5.04 A increased from 4.25 A): 2 out of 7 assignments used, quality = 0.92: HG LEU 65 + QB ALA 61 OK 89 99 90 100 2.9-5.7 2.1/1598=96, 2.1/1597=84, 3.0/8142=82, 283/277=77...(9) QG2 VAL 119 + QB ALA 61 OK 27 100 28 98 4.7-6.5 250/244=83, 181/171=55, 3977/158=49, 1753/1746=19...(7) QG2 VAL 119 - QB ALA 361 far 0 100 0 - 5.8-9.0 HG LEU 65 - QB ALA 361 far 0 99 0 - 6.5-9.1 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.0-8.8 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.3-9.6 QD2 LEU 87 - QB ALA 361 far 0 90 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 8147 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 - 8.6-12.0 Violated in 20 structures by 5.84 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.1-2.2 2.9=100 H ALA 61 - QB ALA 361 poor 17 83 20 - 4.2-8.0 H LEU 118 - QB ALA 61 far 0 73 0 - 8.0-10.4 H GLU 114 - QB ALA 361 far 0 83 0 - 8.1-12.6 H GLU 114 - QB ALA 61 far 0 83 0 - 8.2-10.2 H LEU 118 - QB ALA 361 far 0 73 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.79: HB THR 56 + QB ALA 55 OK 79 83 100 95 3.5-3.7 3.0/2106=52, 4.1/1707=50, 4.4/826=33, 5.9=29...(8) HA ARG 123 - QB ALA 55 far 0 90 0 - 6.3-13.5 HA LEU 122 - QB ALA 355 far 0 100 0 - 7.6-21.7 HA ALA 61 - QB ALA 55 far 0 99 0 - 8.6-10.3 HB THR 56 - QB ALA 355 far 0 83 0 - 9.2-18.2 HA ARG 123 - QB ALA 355 far 0 90 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.86 A increased from 4.57 A): 1 out of 7 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.2-4.7 826=90, 2124/2.1=70, 3.6/2106=68, 4.6/1707=64...(13) HE21 GLN 59 - QB ALA 55 far 0 87 0 - 7.2-13.7 H GLY 57 - QB ALA 355 far 0 90 0 - 8.5-15.2 HE21 GLN 59 - QB ALA 355 far 0 87 0 - 8.7-13.6 H ALA 95 - QB ALA 355 far 0 93 0 - 8.8-18.1 HE21 GLN 101 - QB ALA 355 far 0 81 0 - 8.9-18.9 HE21 GLN 101 - QB ALA 55 far 0 81 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.25 A): 0 out of 3 assignments used, quality = 0.00: QD ARG 48 + HA ARG 366 far 1 42 3 - 4.4-18.0 HB2 ASP 120 + HA GLU 113 far 0 86 0 - 7.4-9.7 QD ARG 48 + HA ARG 66 far 0 42 0 - 9.0-12.6 Violated in 20 structures by 3.96 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 + HA GLU 413 far 2 100 3 - 4.1-13.1 QD1 LEU 96 + HA GLU 113 far 0 100 0 - 5.9-8.9 Violated in 20 structures by 3.18 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 5.21 A increased from 4.17 A): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HA GLU 113 OK 94 99 95 100 3.9-5.9 2.1/3837=78, 1275/2.9=70, 2266/4.9=66, 1618/3842=50...(23) QD2 LEU 62 + HA GLU 413 OK 34 99 43 81 3.1-7.9 2.1/3837=17, 3833/1429=14, 3834/1431=13, 3751/5.2=12...(17) QD1 LEU 73 - HA ARG 366 poor 14 51 28 - 4.9-10.0 QD1 LEU 73 - HA ARG 66 poor 13 51 25 - 4.8-7.7 QD2 LEU 62 - HA ARG 66 poor 11 55 20 - 4.5-6.9 HB3 ARG 44 - HA ARG 366 far 0 56 0 - 5.9-17.6 QD2 LEU 62 - HA ARG 366 far 0 55 0 - 6.0-9.6 HB3 ARG 44 - HA ARG 66 far 0 56 0 - 7.8-11.5 Violated in 2 structures by 0.01 A. Peak 8158 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 98 3.0-4.5 8235/8234=75, 4.0/2546=43, 986/2541=43, 959/6.5=29...(11) H GLU 60 - HA GLU 413 far 3 70 5 - 3.9-12.5 H GLU 60 - HA GLU 113 far 2 70 3 - 4.8-12.2 H LEU 65 - HA ARG 66 far 0 33 0 - 5.1-5.6 H LEU 65 - HA GLU 113 far 0 70 0 - 6.0-13.2 H LEU 65 - HA GLU 413 far 0 70 0 - 6.3-15.3 H GLN 105 - HA GLU 413 far 0 67 0 - 6.5-20.8 HE ARG 44 - HA ARG 366 far 0 27 0 - 6.7-20.3 H CYS 69 - HA ARG 366 far 0 47 0 - 7.3-12.5 H LEU 65 - HA ARG 366 far 0 33 0 - 9.2-12.0 HE ARG 44 - HA ARG 66 far 0 27 0 - 9.3-13.8 Violated in 1 structures by 0.00 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 4.95 A increased from 3.96 A): 1 out of 6 assignments used, quality = 0.89: HG3 GLU 76 + QG2 VAL 77 OK 89 89 100 100 3.1-5.0 ~2779=76, 5.0/1737=65, 2.5/1731=48, ~2754=45...(14) HG3 GLU 76 - QG2 VAL 377 poor 17 89 30 65 4.2-11.4 2.5/1731=28, 3.9/1736=13, 5.0/1741=12, 2753/2.1=9...(10) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 5.7-7.5 HG2 PRO 40 - QG2 VAL 377 far 0 100 0 - 7.8-14.4 HG3 GLU 85 - QG2 VAL 77 far 0 99 0 - 7.8-11.0 HG3 GLU 85 - QG2 VAL 377 far 0 99 0 - 9.5-15.5 Violated in 3 structures by 0.02 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.5-2.5 4.0=100 H VAL 77 - QG2 VAL 377 far 2 100 3 - 3.9-9.8 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.5 2.9=100 H ALA 95 - QB ALA 395 poor 16 93 38 44 3.0-10.8 1114/2059=21, 1112/3311=7, 1114/2059=6, 1112/5.5=5...(10) HE21 GLN 59 - QB ALA 395 far 13 87 15 - 2.3-12.2 H GLY 57 - QB ALA 395 lone 4 90 35 14 3.5-12.4 400/234=6, 4.8/1715=4, 4.8/8166=3, 452/3.6=2 HE21 GLN 101 - QB ALA 95 far 4 81 5 - 4.5-6.0 H GLY 57 - QB ALA 95 far 0 90 0 - 5.3-8.0 HE21 GLN 101 - QB ALA 395 far 0 81 0 - 5.7-12.7 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 6.1-9.1 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 4.94 A increased from 3.95 A): 2 out of 11 assignments used, quality = 0.97: HA TYR 52 + QB ALA 95 OK 95 100 95 100 3.1-4.4 2.9/1727=88, 2.5/1713=67, 41/246=56, 2071/1723=49...(11) HA TYR 52 + QB ALA 395 OK 40 100 43 93 3.6-10.6 2.5/2059=85, 41/246=28, 2071/267=21, ~1114=13 HD2 PRO 58 - QB ALA 395 poor 15 97 43 36 4.3-10.9 48/234=14, 1.8/1715=10, 2180/234=5, ~2163=4...(8) HD2 PRO 58 - QB ALA 95 far 0 97 0 - 5.6-7.3 HA ALA 63 - QB ALA 395 far 0 100 0 - 5.6-14.1 HA GLN 64 - QB ALA 395 far 0 87 0 - 6.4-14.1 HA ALA 63 - QB ALA 95 far 0 100 0 - 6.6-11.1 HA GLN 64 - QB ALA 95 far 0 87 0 - 6.6-10.9 HA GLU 114 - QB ALA 395 far 0 92 0 - 8.3-15.4 HA ALA 102 - QB ALA 95 far 0 57 0 - 8.9-12.2 HA GLU 114 - QB ALA 95 far 0 92 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.66 A increased from 4.39 A): 2 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=65, ~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=65, ~431=45...(13) HA LEU 62 - QB ALA 95 far 15 100 15 - 3.4-8.2 HA LEU 62 - QB ALA 395 far 15 100 15 - 3.5-10.5 HA3 GLY 94 - QB ALA 395 poor 13 100 38 33 2.5-13.3 3.4/8163=10, 2.9/1177=6, 8.4/3311=6, 112/160=4...(10) HA2 GLY 94 - QB ALA 395 poor 7 65 43 26 1.9-13.3 3.4/8163=10, 2.9/1177=6, 8.4/3311=6, 112/160=3...(7) HA GLU 113 - QB ALA 395 far 0 93 0 - 6.3-13.1 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 7.1-12.3 HA GLU 113 - QB ALA 95 far 0 93 0 - 7.5-10.7 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 8.0-13.3 HA ARG 66 - QB ALA 95 far 0 90 0 - 8.2-11.9 HA VAL 104 - QB ALA 95 far 0 94 0 - 8.5-12.4 HA VAL 104 - QB ALA 395 far 0 94 0 - 8.6-14.6 HA ARG 66 - QB ALA 395 far 0 90 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.53: QD1 LEU 65 + QB ALA 95 OK 53 97 55 99 3.0-5.7 2.1/1711=70, 284/278=64, 3230/3232=51, 8283=46...(16) QD1 LEU 65 - QB ALA 395 far 10 97 10 - 3.2-7.4 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 5.7-8.0 QD2 LEU 89 - QB ALA 395 far 0 65 0 - 5.9-10.2 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 8.3-10.8 QD1 LEU 87 - QB ALA 395 far 0 71 0 - 8.6-11.4 Violated in 2 structures by 0.12 A. Peak 8169 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 = 0.94: QD2 LEU 65 + QB ALA 95 OK 94 99 95 100 2.3-4.9 2.1/1712=99, 281/278=93, 8295=82, 2370/2008=70...(18) QD2 LEU 65 - QB ALA 395 poor 15 99 48 33 4.1-7.2 272/267=25, 1597/3310=5, 2369/1715=2, 2407/1726=1 Violated in 0 structures by 0.00 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QB ALA 95 far 0 92 0 - 5.4-8.4 QD1 LEU 68 + QB ALA 395 far 0 92 0 - 7.0-11.1 Violated in 20 structures by 1.61 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 0 out of 17 assignments used, quality = 0.00: HB3 GLN 101 + QB ALA 95 far 5 100 5 - 4.9-9.2 HB2 LEU 65 + QB ALA 95 far 0 100 0 - 5.2-7.9 HB2 LEU 93 + QB ALA 95 far 0 85 0 - 5.9-7.1 HB2 LEU 93 + QB ALA 395 far 0 85 0 - 6.2-13.7 HB2 LEU 65 + QB ALA 395 far 0 100 0 - 6.3-11.1 HB VAL 104 + QB ALA 95 far 0 90 0 - 6.6-10.5 HG LEU 118 + QB ALA 395 far 0 92 0 - 6.6-14.1 HB VAL 104 + QB ALA 395 far 0 90 0 - 6.9-12.8 QB ARG 123 + QB ALA 395 far 0 73 0 - 7.0-14.4 HB2 GLU 53 + QB ALA 395 far 0 73 0 - 7.3-14.1 HG LEU 118 + QB ALA 95 far 0 92 0 - 7.4-11.8 HB2 GLU 53 + QB ALA 95 far 0 73 0 - 7.6-8.8 HB3 GLN 101 + QB ALA 395 far 0 100 0 - 7.9-14.5 QB ARG 123 + QB ALA 95 far 0 73 0 - 8.0-12.0 HG LEU 122 + QB ALA 395 far 0 92 0 - 9.0-15.1 QB ARG 46 + QB ALA 95 far 0 71 0 - 9.5-11.8 HG LEU 122 + QB ALA 95 far 0 92 0 - 9.6-13.5 Violated in 18 structures by 0.45 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 95 poor 7 68 45 23 3.2-7.2 6.3/3310=13, 5.0/1725=9, 8.3/1726=3 HG3 GLU 60 - QB ALA 395 lone 3 68 40 10 1.4-11.5 5.0/1725=4, 6.3/3310=4, 8.3/1726=2 HB VAL 88 - QB ALA 95 far 0 100 0 - 6.1-9.2 HB VAL 88 - QB ALA 395 far 0 100 0 - 6.8-10.9 QG GLU 99 - QB ALA 95 far 0 97 0 - 7.8-8.9 QG GLU 99 - QB ALA 395 far 0 97 0 - 8.4-12.7 HB2 LEU 87 - QB ALA 95 far 0 100 0 - 9.2-11.8 QB GLN 107 - QB ALA 95 far 0 60 0 - 9.3-13.8 QB GLN 107 - QB ALA 395 far 0 60 0 - 9.3-15.6 Violated in 3 structures by 0.14 A. Peak 8173 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 poor 20 99 20 - 3.6-9.5 HG2 GLN 64 + QB ALA 395 far 7 99 8 - 3.5-13.1 HB3 ASP 120 + QB ALA 395 far 0 100 0 - 6.5-12.9 HB3 ASP 120 + QB ALA 95 far 0 100 0 - 8.4-11.4 Violated in 17 structures by 0.77 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.77 A): 0 out of 6 assignments used, quality = 0.00: HB3 HIS 51 + QB ALA 95 far 0 99 0 - 5.1-5.7 QD ARG 48 + QB ALA 95 far 0 71 0 - 6.0-9.7 QD ARG 48 + QB ALA 395 far 0 71 0 - 6.5-15.3 HB3 HIS 51 + QB ALA 395 far 0 99 0 - 7.0-13.6 HB3 CYS 49 + QB ALA 95 far 0 89 0 - 8.0-10.5 HB3 CYS 49 + QB ALA 395 far 0 89 0 - 9.8-16.6 Violated in 20 structures by 1.44 A. Peak 8177 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 2.0-2.9 3.1=100 QD1 LEU 118 - QD2 LEU 96 far 17 99 18 - 4.3-7.1 QD1 LEU 93 - QD2 LEU 396 far 10 100 10 - 3.6-12.4 HB3 LEU 96 - QD2 LEU 396 far 8 84 10 - 3.9-9.5 QD1 LEU 118 - QD2 LEU 396 far 5 99 5 - 3.1-10.8 QD2 LEU 118 - QD2 LEU 396 far 4 73 5 - 3.9-10.9 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 5.1-7.8 QD1 LEU 93 - QD2 LEU 96 far 0 100 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.34 A): 3 out of 17 assignments used, quality = 0.98: HB3 PRO 58 + QD2 LEU 96 OK 93 94 100 99 1.4-4.4 245/252=63, 2140/1753=57, 2139/3949=46, 2175/167=27...(25) HG3 PRO 97 + QD2 LEU 96 OK 59 95 63 100 2.1-5.5 2.3/3327=78, 2.3/3413=73, 1.8/1748=54, 3410=48...(17) HB3 PRO 58 + QD2 LEU 396 OK 21 94 28 82 2.7-7.0 ~8242=31, 3.0/1751=16, 8254/4.8=14, 2175/167=10...(21) QB GLN 59 - QD2 LEU 396 poor 10 78 33 41 2.5-10.4 3.9/3347=9, 3.2/3352=7, 159/167=6, ~3365=5...(11) HG3 PRO 97 - QD2 LEU 396 far 5 95 5 - 4.1-10.2 QB GLN 59 - QD2 LEU 96 far 4 78 5 - 4.2-7.1 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 5.3-9.8 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 6.0-12.0 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 6.2-9.9 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 6.3-10.5 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 6.3-8.7 HG3 PRO 98 - QD2 LEU 396 far 0 93 0 - 6.8-15.8 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 7.1-10.6 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 7.4-11.8 QB GLN 105 - QD2 LEU 396 far 0 99 0 - 7.9-15.1 HG2 PRO 109 - QD2 LEU 396 far 0 86 0 - 8.0-14.7 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 8180 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 1.7-2.9 3.7=100 HA LEU 96 - QD2 LEU 396 far 5 98 5 - 1.6-9.1 HA GLU 114 - QD2 LEU 396 far 0 57 0 - 5.5-13.4 HA GLU 90 - QD2 LEU 396 far 0 82 0 - 5.8-16.1 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 6.6-10.1 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.49 A): 3 out of 19 assignments used, quality = 0.99: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.0-4.2 3413=95, 1.8/3327=89, 2731/3472=67, 4.8/1743=58...(23) HD3 PRO 58 + QD2 LEU 96 OK 64 98 68 96 3.1-5.6 1758/1753=53, 3.0/8178=34, 2161/252=26, 2160/240=25...(23) HD3 PRO 58 + QD2 LEU 396 OK 49 98 53 95 1.4-10.1 8242/3.1=66, 3341/4.1=16, 2156/1753=12, 2161/252=11...(32) HA3 GLY 94 - QD2 LEU 396 poor 16 84 38 49 1.5-13.1 4.9/3311=15, 3.4/1112=10, 6.5/1189=5, ~3330=4...(14) HA GLU 54 - QD2 LEU 96 far 13 73 18 - 4.3-7.2 HD3 PRO 98 - QD2 LEU 96 poor 12 62 20 - 4.1-7.9 HD2 PRO 97 - QD2 LEU 396 far 5 96 5 - 2.1-9.3 HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 5.3-7.4 HA GLU 54 - QD2 LEU 396 far 0 73 0 - 5.5-11.4 HD3 PRO 98 - QD2 LEU 396 far 0 62 0 - 5.5-13.6 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.0-7.5 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 6.2-12.1 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 6.5-10.2 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 6.5-9.5 HA VAL 104 - QD2 LEU 396 far 0 97 0 - 7.0-13.4 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.1-12.7 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 8.3-11.2 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 8.7-13.8 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 5 out of 13 assignments used, quality = 1.00: HG LEU 84 + QD2 LEU 73 OK 94 97 98 100 2.0-4.1 2.1/3067=63, ~2997=49, 2993/2.1=46, 321/2938=39...(26) HG LEU 87 + QD2 LEU 73 OK 90 90 100 100 1.3-3.3 ~3115=68, 3132=65, 2.1/3133=55, 2.1/3134=55...(26) HG LEU 86 + QD2 LEU 73 OK 51 85 60 100 3.3-5.3 2.1/3068=91, 3066=84, 3075/1101=47, 3076/1102=41...(10) HG LEU 84 + QD2 LEU 373 OK 46 97 48 99 1.2-9.6 2.1/3067=80, ~8312=71, 2993/2.1=39, ~2997=22...(17) HG LEU 87 + QD2 LEU 373 OK 27 90 30 100 3.9-7.1 2.1/8222=75, ~8270=67, ~8229=65, ~8280=60...(17) HG LEU 86 - QD2 LEU 373 far 11 85 13 - 3.9-11.2 HB3 ARG 74 - QD2 LEU 73 far 2 68 3 - 4.9-6.7 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 5.5-10.4 HB3 ARG 74 - QD2 LEU 373 far 0 68 0 - 6.6-11.8 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 7.5-12.1 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 7.7-10.5 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 8.2-12.2 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.54 A): 1 out of 8 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 3.5-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 373 far 6 63 10 - 2.2-13.4 HD2 ARG 70 - QD2 LEU 73 far 2 63 3 - 3.0-8.3 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 5.7-9.3 HA LEU 73 - QD2 LEU 373 far 0 80 0 - 6.3-9.5 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 8.1-12.0 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 8.7-11.7 HB2 PHE 50 - QD2 LEU 73 far 0 96 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.24 A): 2 out of 16 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 80 83 98 99 0.9-3.5 2.3/1758=48, 2.3/2140=43, 2.3/2131=42, 2.3/2145=34...(16) HG2 PRO 97 - QG2 VAL 119 poor 20 100 20 - 2.4-6.4 HG2 PRO 58 - QG2 VAL 419 far 2 83 3 - 3.8-8.4 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 4.1-9.2 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 4.2-10.1 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 4.7-8.0 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 4.9-10.2 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.2-8.3 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 6.7-11.0 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 7.8-11.0 HG3 GLU 114 - QG2 VAL 419 far 0 97 0 - 8.0-13.8 HB2 LEU 89 - QG2 VAL 419 far 0 92 0 - 8.6-15.6 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 8.7-16.6 QB GLN 107 - QG2 VAL 419 far 0 87 0 - 8.8-13.6 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 5.50 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.92: H LEU 118 + QG2 VAL 119 OK 92 92 100 100 3.6-5.7 8239/2.1=95, 531/3979=87, 6.5=62, 3921/6.2=52...(14) H LEU 118 - QG2 VAL 419 far 5 92 5 - 2.7-10.3 H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.9-9.7 H GLU 114 - QG2 VAL 419 far 0 85 0 - 7.5-12.5 Violated in 1 structures by 0.01 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.4-3.0 4.1=100 H ASP 120 - QG2 VAL 419 far 5 100 5 - 2.2-9.9 H ALA 55 - QG2 VAL 119 far 0 98 0 - 7.0-9.3 H ALA 55 - QG2 VAL 419 far 0 98 0 - 7.9-14.3 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.31 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 96 + QG1 VAL 88 far 0 87 0 - 6.3-8.8 QD1 LEU 96 + QG1 VAL 388 far 0 87 0 - 7.9-10.0 Violated in 20 structures by 2.40 A. Peak 8194 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 SER 79 - QG1 VAL 377 far 2 94 3 - 3.5-12.9 HA VAL 77 - QG1 VAL 377 far 0 99 0 - 5.2-7.0 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 5.6-11.9 HA SER 79 - QG1 VAL 77 far 0 94 0 - 6.0-8.0 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.6-9.7 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 7.1-9.2 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.8-14.7 HB2 SER 79 - QG1 VAL 88 far 0 95 0 - 9.4-14.3 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.76 A): 0 out of 7 assignments used, quality = 0.00: H CYS 69 + QG1 VAL 88 far 0 99 0 - 5.1-7.0 H GLU 60 + QG1 VAL 388 far 0 90 0 - 6.5-12.0 H GLU 60 + QG1 VAL 88 far 0 90 0 - 7.4-9.0 H GLY 39 + QG1 VAL 77 far 0 90 0 - 7.7-11.5 H CYS 69 + QG1 VAL 388 far 0 99 0 - 7.7-10.8 H CYS 69 + QG1 VAL 377 far 0 99 0 - 9.3-13.4 H CYS 69 + QG1 VAL 77 far 0 99 0 - 9.6-10.7 Violated in 20 structures by 2.03 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.66 A): 3 out of 12 assignments used, quality = 0.82: HB3 LEU 62 + QG1 VAL 88 OK 66 99 70 96 1.8-5.6 3.1/2262=62, 2297/4.1=33, 3.0/2288=29, 3.1/2270=25...(13) HB3 LEU 89 + QG1 VAL 88 OK 30 67 60 74 2.5-5.0 3.9/3166=41, 6.4=19, 1.8/8200=13, 7.5/3167=12...(9) HB3 LEU 62 + QG1 VAL 388 OK 23 99 30 79 2.6-8.7 3.1/8300=54, ~3138=27, 2284/2262=15, 770/2270=9...(9) HG3 GLN 91 - QG1 VAL 388 poor 8 62 40 32 1.7-11.0 3215/8282=14, 1.8/3147=8, 5.2/1159=7, 5.4/2769=7 HG3 GLN 91 - QG1 VAL 88 far 8 62 13 - 2.9-7.2 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 5.0-10.3 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.1-9.4 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 8.3-11.5 Violated in 2 structures by 0.03 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.72 A): 1 out of 15 assignments used, quality = 0.44: QG ARG 66 + QG1 VAL 88 OK 44 84 53 100 2.5-5.4 2.1/3147=74, 3144/2.1=48, ~3145=47, 3.4/2430=43...(20) QG ARG 74 - QG1 VAL 77 poor 14 93 53 28 2.6-6.9 4.3/1004=13, 7.7/2770=8, 6.3/2694=6, 8.4/3146=4 QG ARG 74 - QG1 VAL 377 far 12 93 13 - 3.1-11.7 QB ALA 63 - QG1 VAL 388 far 8 75 10 - 2.8-10.4 QG ARG 66 - QG1 VAL 388 far 4 84 5 - 2.2-9.9 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 4.4-6.7 QG ARG 66 - QG1 VAL 377 far 0 85 0 - 7.1-14.9 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 7.7-11.5 HB2 LEU 96 - QG1 VAL 388 far 0 62 0 - 8.5-14.1 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.9-11.2 QG ARG 66 - QG1 VAL 77 far 0 85 0 - 9.1-12.7 Violated in 16 structures by 1.25 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 4.20 A increased from 3.36 A): 2 out of 14 assignments used, quality = 0.94: QB ARG 66 + QG1 VAL 88 OK 89 91 98 100 1.7-4.6 2426=83, 2425/2.1=68, 2.5/2430=64, 941/945=63...(25) QB ALA 61 + QG1 VAL 88 OK 49 88 60 93 4.1-5.9 1595/2262=47, 8142/2365=31, 3.6/886=30, 5.6/8197=19...(12) HB2 LYS 80 - QG1 VAL 377 far 12 100 13 - 3.4-14.4 QB ARG 66 - QG1 VAL 388 far 11 91 13 - 2.8-8.5 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 5.9-8.8 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 6.6-9.1 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.4-11.7 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.8-9.3 QB ARG 66 - QG1 VAL 377 far 0 92 0 - 8.3-14.5 HG LEU 96 - QG1 VAL 388 far 0 100 0 - 8.3-12.4 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 8.4-11.0 QB ARG 66 - QG1 VAL 77 far 0 92 0 - 9.1-11.8 HB2 LYS 80 - QG1 VAL 388 far 0 100 0 - 9.5-14.5 HB3 PRO 109 - QG1 VAL 388 far 0 97 0 - 9.9-12.8 Violated in 1 structures by 0.01 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 3 out of 15 assignments used, quality = 0.90: HG3 GLU 76 + QG1 VAL 77 OK 68 98 78 90 2.2-4.7 1.8/2754=38, 2755/4.0=28, 2753=23, 2.5/3146=20...(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 28 65 60 72 2.6-5.7 3.9/3166=37, 6.4=16, 1.8/8197=16, 7.5/3167=10...(9) HG3 GLU 76 - QG1 VAL 377 poor 12 98 38 33 1.9-9.5 ~1731=10, 1011/2770=7, 1.8/2754=6, 2.5/3146=6...(7) HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 4.9-8.7 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 5.2-9.6 HB VAL 88 - QG1 VAL 388 far 0 57 0 - 5.4-8.1 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.5-7.7 HG2 PRO 40 - QG1 VAL 377 far 0 68 0 - 5.6-12.8 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 6.9-12.0 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 7.2-9.4 HG2 GLU 41 - QG1 VAL 377 far 0 76 0 - 7.6-15.7 HG3 GLU 114 - QG1 VAL 388 far 0 75 0 - 7.9-13.9 HG2 GLU 41 - QG1 VAL 77 far 0 76 0 - 8.0-12.6 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: HD3 ARG 70 + QG1 VAL 377 far 2 76 3 - 4.3-14.3 HA CYS 69 + QG1 VAL 88 far 0 70 0 - 6.3-8.4 HD3 ARG 70 + QG1 VAL 77 far 0 76 0 - 6.4-9.8 HD3 ARG 70 + QG1 VAL 88 far 0 75 0 - 6.7-9.6 HD3 ARG 70 + QG1 VAL 388 far 0 75 0 - 7.1-14.0 HA CYS 69 + QG1 VAL 77 far 0 71 0 - 7.5-9.8 HA CYS 69 + QG1 VAL 388 far 0 70 0 - 7.8-11.5 HA CYS 69 + QG1 VAL 377 far 0 71 0 - 9.4-11.9 Violated in 20 structures by 1.43 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.45 A increased from 3.25 A): 3 out of 18 assignments used, quality = 0.96: HA ARG 66 + QG1 VAL 88 OK 77 100 78 100 2.6-4.9 8234/2.1=76, 2.5/3147=59, 2430=51, 3.0/2767=45...(24) HA LEU 62 + QG1 VAL 88 OK 76 86 95 92 1.6-3.4 779/2262=48, 3.0/8197=26, 3.0/886=20, 4.3/2288=20...(15) HD3 PRO 112 + QG1 VAL 88 OK 32 99 33 99 3.1-5.3 2.3/3777=59, 2.3/3789=46, 3.0/3796=46, 3.0/3794=37...(16) HA LEU 62 - QG1 VAL 388 far 0 86 0 - 4.1-8.0 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 4.4-10.8 HA LYS 80 - QG1 VAL 377 far 0 98 0 - 4.5-12.6 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 4.5-6.8 HA3 GLY 94 - QG1 VAL 388 far 0 96 0 - 4.9-15.0 HA ARG 66 - QG1 VAL 388 far 0 100 0 - 5.0-8.8 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 6.3-7.7 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 6.8-9.1 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 8.0-10.6 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.5-10.4 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 9.0-11.0 HA ARG 66 - QG1 VAL 377 far 0 100 0 - 9.1-14.4 HA ARG 66 - QG1 VAL 77 far 0 100 0 - 9.3-11.9 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 9.7-13.6 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 9.9-11.3 Violated in 1 structures by 0.00 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 1 out of 8 assignments used, quality = 0.34: HZ PHE 47 + QG1 VAL 88 OK 34 97 35 100 3.5-5.6 293=64, 3153/3.2=52, 294/2.1=43, ~316=38...(15) HZ PHE 47 - QG1 VAL 388 far 12 97 13 - 3.9-10.9 H LEU 86 - QG1 VAL 88 far 7 100 8 - 3.8-6.9 HD1 TRP 72 - QG1 VAL 77 far 2 95 3 - 3.5-7.1 H LEU 86 - QG1 VAL 388 far 0 100 0 - 5.5-10.6 HD1 TRP 72 - QG1 VAL 377 far 0 95 0 - 6.0-11.2 H LEU 86 - QG1 VAL 77 far 0 100 0 - 8.5-11.1 H LEU 86 - QG1 VAL 377 far 0 100 0 - 9.4-13.1 Violated in 18 structures by 0.56 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 5.17 A increased from 4.13 A): 3 out of 8 assignments used, quality = 0.99: H GLU 90 + QG1 VAL 88 OK 94 94 100 100 3.0-5.2 404/4.1=72, 367/4.0=60, 407/5.7=44, 6.9=41...(16) H ALA 63 + QG1 VAL 88 OK 85 99 88 98 3.7-5.9 5.1/2262=66, 176/886=50, 4.6/8197=36, 3.6/8202=35...(10) H GLU 90 + QG1 VAL 388 OK 23 94 45 53 2.3-10.3 403/1159=18, 406/2769=14, 2311/2262=11, 2299/2288=8...(9) H ALA 63 - QG1 VAL 388 far 15 99 15 - 3.6-10.3 H ALA 117 - QG1 VAL 88 far 0 67 0 - 7.7-8.8 H HIS 51 - QG1 VAL 88 far 0 98 0 - 8.0-11.3 H ALA 117 - QG1 VAL 388 far 0 67 0 - 8.5-12.5 H HIS 51 - QG1 VAL 388 far 0 98 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 + QG1 VAL 88 far 0 62 0 - 5.8-8.4 H LEU 84 + QG1 VAL 77 far 0 63 0 - 6.1-9.1 H LEU 84 + QG1 VAL 377 far 0 63 0 - 6.3-11.9 H LEU 84 + QG1 VAL 388 far 0 62 0 - 8.0-11.0 Violated in 20 structures by 2.17 A. Peak 8207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.06 A): 1 out of 13 assignments used, quality = 0.76: QG1 VAL 88 + QD2 LEU 62 OK 76 79 100 95 1.5-2.6 2.1/3148=26, 3777/3747=21, 3794/2266=19, 2288/2.1=16...(24) QD1 LEU 93 - QD2 LEU 62 poor 20 98 20 - 2.6-8.0 QD1 LEU 93 - QD2 LEU 362 poor 20 98 20 - 2.7-11.2 QG1 VAL 88 - QD2 LEU 362 far 6 79 8 - 2.9-5.4 QD2 LEU 118 - QD2 LEU 62 far 0 93 0 - 6.7-8.6 HB3 LEU 96 - QD2 LEU 362 far 0 98 0 - 6.9-11.6 HB3 LEU 96 - QD2 LEU 62 far 0 98 0 - 7.0-9.7 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.1-8.6 QD1 LEU 118 - QD2 LEU 362 far 0 99 0 - 7.8-10.5 QD2 LEU 118 - QD2 LEU 362 far 0 93 0 - 8.2-10.5 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 9.2-11.2 QG2 ILE 100 - QD2 LEU 362 far 0 62 0 - 9.9-12.8 Violated in 3 structures by 0.03 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 4.27 A increased from 3.42 A): 2 out of 9 assignments used, quality = 0.74: QB ALA 116 + QD2 LEU 62 OK 64 64 100 100 3.0-4.1 1619/2.1=51, 1618=50, 2.9/977=42, 2.1/3886=41...(22) HG3 GLN 91 + QD2 LEU 362 OK 28 99 45 63 1.9-9.8 3216/2374=14, 3215/2361=10, 5.4/2317=9, 5.2/2312=9...(15) QB ALA 116 - QD2 LEU 362 poor 18 64 28 - 2.5-5.6 HG3 GLN 91 - QD2 LEU 62 far 17 99 18 - 3.0-6.7 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 6.0-8.3 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 7.6-9.3 HB2 LEU 73 - QD2 LEU 362 far 0 87 0 - 9.6-14.2 HB2 LEU 73 - QD2 LEU 62 far 0 87 0 - 9.9-12.8 Violated in 3 structures by 0.06 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 4.52 A increased from 3.62 A): 2 out of 8 assignments used, quality = 0.93: QB ALA 61 + QD2 LEU 62 OK 81 86 95 100 1.9-4.4 1595=87, 8145/8215=68, 8146/8216=63, 1670/4.4=55...(23) QB ARG 66 + QD2 LEU 62 OK 61 92 68 98 3.2-6.2 3147/2262=64, 941/948=50, 2425/3148=39, 6.3/2374=33...(12) QB ALA 61 - QD2 LEU 362 poor 17 86 20 - 3.8-6.5 HG LEU 96 - QD2 LEU 62 far 10 100 10 - 4.9-9.4 QB ARG 66 - QD2 LEU 362 far 5 92 5 - 4.8-7.8 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 5.2-9.7 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 7.1-8.7 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 8.6-11.3 Violated in 3 structures by 0.03 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.51 A): 1 out of 19 assignments used, quality = 0.96: HB2 PRO 112 + QD2 LEU 62 OK 96 96 100 100 1.4-3.1 3752=53, 2.3/3747=49, 1.8/2265=41, 3792/2.1=39...(32) QB GLN 59 - QD2 LEU 362 far 5 100 5 - 2.6-8.4 HB2 PRO 112 - QD2 LEU 362 far 2 96 3 - 4.0-5.9 QB GLN 59 - QD2 LEU 62 far 0 100 0 - 4.6-5.9 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.5-8.5 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 5.6-8.5 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 6.3-10.0 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 6.5-8.2 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 6.6-9.2 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.0-8.9 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 7.5-10.3 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.7-9.3 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 8.2-11.1 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 8.4-10.3 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 8.4-12.5 QB GLN 105 - QD2 LEU 362 far 0 93 0 - 8.7-14.2 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 9.4-12.4 HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 9.5-14.0 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 5.09 A increased from 4.08 A): 5 out of 8 assignments used, quality = 0.97: HG2 GLU 113 + QD2 LEU 62 OK 89 96 93 100 4.0-6.6 3833=70, ~3835=66, 3840/2.1=64, 3832/2.1=52...(19) QB GLU 90 + QD2 LEU 362 OK 35 89 43 93 1.6-11.2 ~8305=66, 4.0/2312=16, 3.3/2311=12, 6.8/8208=11...(19) HG2 GLU 113 + QD2 LEU 362 OK 33 96 38 91 3.8-8.0 7.0/8266=34, 7.0/8264=27, 8.2/8268=24, 3833=21...(14) QB GLU 90 + QD2 LEU 62 OK 32 89 38 95 4.7-8.4 5.4/3177=35, 7.6/8207=30, 6.0/1133=28, 7.6/3148=24...(15) HG3 GLN 59 + QD2 LEU 362 OK 22 99 25 90 1.7-9.6 ~2208=63, 2207/2.1=23, 1316/2195=21, 1622/1618=13...(13) HG3 GLN 59 - QD2 LEU 62 far 10 99 10 - 4.3-7.5 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 5.9-8.4 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 7.6-10.3 Violated in 1 structures by 0.00 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.71: HB3 PHE 92 + QD2 LEU 62 OK 63 64 100 98 1.0-3.8 2.4/2308=50, 4.4/166=41, 1.8/3238=36, 8285/2261=29...(18) HB3 PHE 92 + QD2 LEU 362 OK 21 64 38 85 1.8-7.0 2.4/147=22, 7.0/8217=18, 1.8/3238=17, 4.7/1173=15...(18) HD3 ARG 66 - QD2 LEU 362 far 7 92 8 - 4.2-9.7 HD3 ARG 66 - QD2 LEU 62 far 2 92 3 - 2.9-8.6 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 7.8-10.3 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 7.9-13.6 Violated in 6 structures by 0.08 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 0 out of 16 assignments used, quality = 0.00: HA GLU 113 + QD2 LEU 62 far 6 62 10 - 3.9-5.9 HA GLU 113 + QD2 LEU 362 far 5 62 8 - 3.1-7.9 HD3 PRO 112 + QD2 LEU 62 far 0 81 0 - 4.1-5.7 HA ARG 66 + QD2 LEU 62 far 0 67 0 - 4.5-6.9 HD3 PRO 112 + QD2 LEU 362 far 0 81 0 - 5.6-8.9 HA ARG 66 + QD2 LEU 362 far 0 67 0 - 6.0-9.6 HA ARG 48 + QD2 LEU 62 far 0 98 0 - 6.7-9.7 HA ARG 48 + QD2 LEU 362 far 0 98 0 - 6.8-13.1 HD3 PRO 58 + QD2 LEU 62 far 0 96 0 - 6.9-9.4 HD3 PRO 58 + QD2 LEU 362 far 0 96 0 - 7.3-10.6 HD2 PRO 97 + QD2 LEU 62 far 0 98 0 - 7.8-10.9 HD2 PRO 97 + QD2 LEU 362 far 0 98 0 - 8.1-12.6 HA GLU 81 + QD2 LEU 62 far 0 98 0 - 8.2-12.3 HA GLU 81 + QD2 LEU 362 far 0 98 0 - 9.0-12.9 HA2 GLY 110 + QD2 LEU 62 far 0 98 0 - 9.1-10.9 HA VAL 104 + QD2 LEU 62 far 0 59 0 - 9.8-11.5 Violated in 18 structures by 0.45 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.39 A): 0 out of 6 assignments used, quality = 0.00: H ALA 61 - QD2 LEU 62 poor 19 95 20 - 3.1-6.0 H GLY 94 - QD2 LEU 62 poor 17 67 25 - 4.4-8.2 H GLY 94 - QD2 LEU 362 poor 16 67 45 53 1.7-11.4 4.5/1173=19, 430/2317=7, 6.8/3228=7, 7.0/3238=7...(12) H GLU 114 - QD2 LEU 62 far 0 62 0 - 5.2-6.9 H ALA 61 - QD2 LEU 362 far 0 95 0 - 5.5-7.7 H GLU 114 - QD2 LEU 362 far 0 62 0 - 5.9-9.4 Violated in 16 structures by 0.36 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.83 A): 4 out of 14 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 78 90 95 92 2.4-5.0 3127=34, 2.1/3116=31, 3125/8280=25, ~3116=19...(17) HG LEU 84 + QD2 LEU 87 OK 43 99 48 92 2.7-7.4 321/3114=46, ~3117=27, 3.7/3124=26, 2993/8280=22...(14) HG LEU 84 + QD2 LEU 387 OK 35 99 43 83 2.1-7.9 321/3114=34, 2993/8280=26, ~3117=17, 2992/2.1=14...(14) HG LEU 86 - QD2 LEU 87 far 8 85 10 - 1.6-7.0 HG LEU 86 - QD2 LEU 387 far 4 85 5 - 2.9-9.3 HG2 GLN 91 - QD2 LEU 87 far 2 92 3 - 4.2-8.4 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 5.4-8.2 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 5.7-10.2 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 6.2-9.9 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 6.3-10.2 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 7.3-10.7 HB3 GLU 41 - QD2 LEU 387 far 0 61 0 - 9.7-15.4 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 85 + QD2 LEU 387 far 2 66 3 - 5.1-9.0 HG2 GLU 67 + QD2 LEU 387 far 0 96 0 - 5.4-12.3 HG2 GLU 85 + QD2 LEU 87 far 0 66 0 - 5.5-8.3 HG2 GLU 67 + QD2 LEU 87 far 0 96 0 - 5.8-10.4 HG2 GLU 76 + QD2 LEU 87 far 0 74 0 - 7.8-12.2 HG2 GLU 76 + QD2 LEU 387 far 0 74 0 - 8.4-11.9 Violated in 20 structures by 0.72 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 2 out of 12 assignments used, quality = 0.55: HA ARG 66 + QD2 LEU 87 OK 37 98 53 71 1.9-6.6 2431/2.1=31, 8234/6.6=25, 2430/6.6=22, 2431/3116=10...(11) HA ARG 66 + QD2 LEU 387 OK 29 98 53 57 1.7-8.1 2431/2.1=35, 3.6/956=13, 2431/3116=9, ~2413=5...(7) HA LYS 80 - QD2 LEU 87 far 0 99 0 - 4.9-10.0 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 5.3-10.3 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 5.3-8.7 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 5.5-9.8 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 5.9-11.1 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 6.0-10.2 HA GLU 113 - QD2 LEU 87 far 0 99 0 - 9.1-13.1 HA GLU 113 - QD2 LEU 387 far 0 99 0 - 9.2-13.5 HA3 GLY 94 - QD2 LEU 87 far 0 99 0 - 9.2-13.3 HA3 GLY 94 - QD2 LEU 387 far 0 99 0 - 9.6-14.4 Violated in 1 structures by 0.11 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 4.69 A increased from 3.75 A): 1 out of 8 assignments used, quality = 0.93: QG ARG 66 + QG2 VAL 88 OK 93 93 100 100 3.3-4.4 2.1/3145=99, 3.4/8234=86, 2411=73, 2.5/3150=71...(17) QG ARG 66 - QG2 VAL 388 poor 18 93 38 50 2.2-9.6 2411=18, 2.5/3150=11, 2412/2.1=10, 2.1/2425=9...(7) QB ALA 63 - QG2 VAL 388 far 11 63 18 - 4.6-10.5 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 5.3-7.3 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 5.9-9.3 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 9.4-11.8 Violated in 5 structures by 0.07 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.78 A increased from 3.36 A): 3 out of 10 assignments used, quality = 0.86: QB ARG 66 + QG2 VAL 88 OK 71 71 100 100 1.6-3.2 2.5/8234=79, 2.1/3144=76, 2425=64, 3147/2.1=62...(18) HG3 PRO 112 + QG2 VAL 88 OK 35 93 38 100 2.9-5.3 1.8/3149=80, 3777/2.1=68, 3778=64, ~3789=40...(12) HG LEU 87 + QG2 VAL 88 OK 26 65 53 76 2.1-5.5 5.5/1121=30, 5.3/1107=23, 6.7/676=18, 3.0/3142=17...(9) HG2 GLN 91 - QG2 VAL 388 poor 20 100 20 - 3.1-11.2 HG LEU 84 - QG2 VAL 88 poor 18 89 20 - 3.5-5.9 HG2 GLN 91 - QG2 VAL 88 far 7 100 8 - 3.9-6.9 QB ARG 66 - QG2 VAL 388 poor 7 71 33 31 1.2-8.1 2.1/2411=9, 2425=7, 3.2/3150=7, ~2412=5...(7) HG LEU 87 - QG2 VAL 388 lone 3 65 45 10 2.4-9.4 8224/6.2=6, ~3113=3, 5.3/1107=2 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 5.6-8.8 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 6.1-9.4 Violated in 0 structures by 0.00 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 4.17 A increased from 3.71 A): 2 out of 4 assignments used, quality = 0.91: HG2 PRO 112 + QG2 VAL 88 OK 72 100 73 100 3.5-5.0 1.8/3778=73, 3789/2.1=70, 3788=58, ~3777=57...(12) HB3 CYS 69 + QG2 VAL 88 OK 68 71 98 99 2.8-4.1 4.0/8235=54, 2557=50, 1.8/2561=49, 311/316=45...(11) HB3 CYS 69 - QG2 VAL 388 far 0 71 0 - 5.1-9.8 HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 5.7-9.7 Violated in 0 structures by 0.00 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 + QG2 VAL 88 far 0 95 0 - 4.7-6.2 HB2 PHE 92 + QG2 VAL 88 far 0 65 0 - 4.9-6.7 HA CYS 69 + QG2 VAL 388 far 0 95 0 - 6.3-11.4 HB2 PHE 92 + QG2 VAL 388 far 0 65 0 - 6.7-10.4 Violated in 20 structures by 0.81 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.02 A): 1 out of 12 assignments used, quality = 0.96: HA ARG 66 + QG2 VAL 88 OK 96 99 98 99 1.6-2.9 2429=69, 2.5/3145=51, 3.4/3144=35, 3.0/944=35...(19) HA ARG 66 - QG2 VAL 388 far 5 99 5 - 3.2-7.9 HA LEU 62 - QG2 VAL 88 far 2 96 3 - 2.7-5.7 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 4.1-6.4 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 4.5-8.9 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 5.8-8.1 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 5.8-8.4 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 6.8-11.6 HA3 GLY 94 - QG2 VAL 388 far 0 100 0 - 7.2-15.9 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 7.6-9.4 HA LYS 80 - QG2 VAL 388 far 0 100 0 - 9.2-11.9 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 9.6-12.2 Violated in 8 structures by 0.09 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.68 A): 1 out of 8 assignments used, quality = 0.22: H CYS 69 + QG2 VAL 88 OK 22 87 28 91 3.6-5.1 8158/8234=44, 91/316=33, 4.0/2557=27, 96/3165=25...(9) H LEU 65 - QG2 VAL 88 far 6 78 8 - 3.5-5.7 H LEU 65 - QG2 VAL 388 far 0 78 0 - 5.6-10.0 H CYS 69 - QG2 VAL 388 far 0 87 0 - 6.0-10.2 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 8.2-12.0 HE ARG 44 - QG2 VAL 388 far 0 68 0 - 8.2-16.6 H GLU 60 - QG2 VAL 88 far 0 63 0 - 8.6-11.2 H GLU 60 - QG2 VAL 388 far 0 63 0 - 8.7-12.8 Violated in 20 structures by 1.39 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.66 A): 0 out of 2 assignments used, quality = 0.00: H TRP 72 + QG2 VAL 88 far 0 81 0 - 7.1-8.2 H TRP 72 + QG2 VAL 388 far 0 81 0 - 9.3-12.6 Violated in 20 structures by 4.22 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.59 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG2 VAL 88 far 10 81 13 - 3.8-5.4 QD PHE 47 + QG2 VAL 388 far 0 81 0 - 5.1-10.7 Violated in 20 structures by 1.60 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.4-2.6 3319=100, 2.1/3949=90, 1754/2.1=83, 2.1/3952=73...(17) QD1 LEU 96 - QG1 VAL 419 far 5 100 5 - 3.4-10.3 Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.33 A increased from 4.08 A): 1 out of 4 assignments used, quality = 0.96: H LEU 118 + QG1 VAL 119 OK 96 99 98 100 3.2-4.4 531/3969=82, 8191/2.1=46, 574/1298=39, 6.3/3958=31...(13) H LEU 118 - QG1 VAL 419 far 5 99 5 - 1.7-12.3 H GLU 114 - QG1 VAL 419 far 0 96 0 - 5.3-13.5 H GLU 114 - QG1 VAL 119 far 0 96 0 - 5.5-8.6 Violated in 1 structures by 0.01 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.99 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 1.4-5.2 ~250=69, 238/2.1=65, 239/3951=47, 240/3949=45...(9) QE TYR 52 - QG1 VAL 419 far 3 65 5 - 3.0-8.8 Violated in 3 structures by 0.02 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.30: HB3 LEU 96 + HD3 PRO 358 OK 30 97 38 82 1.8-14.6 3.0/3341=17, 3.1/1751=14, 3336=14, 903/1.8=12...(25) HB3 LEU 96 - HD3 PRO 58 far 0 97 0 - 4.9-8.6 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 6.3-17.6 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 7.0-11.3 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 7.2-11.2 QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 7.4-14.2 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 8.1-13.6 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 8.4-13.2 QG1 VAL 88 - HD3 PRO 358 far 0 73 0 - 9.7-13.6 QG1 VAL 88 - HD3 PRO 58 far 0 73 0 - 9.9-11.3 Violated in 19 structures by 9.62 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 + HB3 ASP 120 far 0 100 0 - 8.9-13.4 Violated in 20 structures by 9.76 A. Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 + HB2 ASP 120 far 0 100 0 - 8.8-12.0 Violated in 20 structures by 8.77 A. Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.6-3.3 4.0=100 H ASP 120 - HB3 ASP 420 far 2 68 3 - 3.7-12.6 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 84 poor 6 99 25 23 2.9-6.1 1931/2938=17, 754/8249=6 QD1 LEU 89 - QB LEU 84 far 0 89 0 - 6.0-8.3 QD1 LEU 89 - QB LEU 384 far 0 89 0 - 6.6-12.7 Violated in 20 structures by 1.61 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.42: H ARG 70 + QB LEU 84 OK 42 89 53 90 2.7-6.3 8321/2.3=54, ~2996=46, 4.7/3005=28, ~2573=24...(7) H LEU 73 - QB LEU 84 poor 19 95 23 87 4.1-7.4 4.0/8247=55, 106/2938=33, 1928/2939=27, 8321/2.3=18...(8) H ARG 70 - QB LEU 384 far 4 89 5 - 4.8-10.3 H LEU 73 - QB LEU 384 far 0 95 0 - 7.2-11.1 Violated in 19 structures by 1.09 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.24 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HG3 GLU 413 far 2 100 3 - 3.9-14.6 QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 8.1-11.2 Violated in 20 structures by 5.83 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HG2 GLU 413 far 2 100 3 - 5.0-14.2 QD1 LEU 96 + HG2 GLU 113 far 0 100 0 - 8.0-10.6 Violated in 20 structures by 4.91 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.29: HE22 GLN 59 + HB3 PRO 358 OK 29 89 53 61 1.7-10.5 1.7/848=15, 8260/1.8=12, 854=9, 856/1620=8...(15) H LEU 96 - HB3 PRO 358 poor 17 97 43 41 2.0-12.6 1183/1.8=10, 2162/3.0=9, ~3341=6, ~3344=5...(10) HE22 GLN 59 - HB3 PRO 58 far 16 89 18 - 3.1-5.7 QD PHE 92 - HB3 PRO 358 poor 12 94 30 41 1.9-9.4 2.2/2175=11, 152=6, 164/3.9=6, ~157=6...(11) QD PHE 92 - HB3 PRO 58 far 5 94 5 - 2.8-5.7 H LEU 96 - HB3 PRO 58 far 0 97 0 - 4.6-8.6 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 9.7-13.7 Violated in 2 structures by 0.36 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 1 out of 11 assignments used, quality = 0.79: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.7-3.0 2.3=100 HG2 PRO 58 - HB3 PRO 358 far 14 79 18 - 1.9-7.6 HB VAL 119 - HB3 PRO 58 far 3 57 5 - 3.8-6.8 HB VAL 119 - HB3 PRO 358 far 1 57 3 - 4.4-9.4 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 6.1-10.2 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 8.2-11.6 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 8.3-11.4 HB2 LEU 89 - HB3 PRO 358 far 0 68 0 - 8.6-15.8 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 8.8-12.2 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 9.8-13.2 HB2 LEU 89 - HB3 PRO 58 far 0 68 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.04 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLN 101 + HB3 PRO 358 far 7 57 13 - 4.1-13.5 HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 5.1-10.0 HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 7.0-9.2 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 7.3-11.1 HG3 GLU 60 + HB3 PRO 358 far 0 96 0 - 7.6-11.6 HB VAL 88 + HB3 PRO 58 far 0 75 0 - 9.1-11.9 QG GLU 99 + HB3 PRO 358 far 0 97 0 - 9.3-12.1 Violated in 20 structures by 2.59 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.15 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 93 + HB3 PRO 358 far 13 83 15 - 4.1-14.5 QD1 LEU 118 + HB3 PRO 58 far 0 77 0 - 5.8-8.7 QD1 LEU 93 + HB3 PRO 58 far 0 83 0 - 6.4-10.2 QD1 LEU 118 + HB3 PRO 358 far 0 77 0 - 7.3-11.0 HG LEU 65 + HB3 PRO 58 far 0 68 0 - 8.1-11.6 HG LEU 65 + HB3 PRO 358 far 0 68 0 - 9.3-12.5 Violated in 20 structures by 2.38 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.03 A): 5 out of 9 assignments used, quality = 0.93: HZ PHE 92 + HB2 PRO 58 OK 60 60 100 100 1.3-4.2 2.2/156=66, 168=60, 169/2.3=45, 116/2.3=37...(18) QD PHE 92 + HB2 PRO 58 OK 47 100 48 98 2.8-6.0 2.2/156=66, 3.8/168=55, ~110=35, 151/2133=26...(14) HE22 GLN 59 + HB2 PRO 358 OK 37 99 53 71 1.4-11.8 8254/1.8=40, ~848=13, 167/3.9=10, 856/2132=9...(12) HE22 GLN 59 + HB2 PRO 58 OK 30 99 33 94 3.6-6.4 ~843=34, 167/3.9=27, 866/3.0=26, 867/4.9=23...(17) H LEU 96 + HB2 PRO 358 OK 27 93 48 60 2.2-13.6 8254/1.8=24, 2162/3.0=10, 1183=9, ~3341=7...(12) QD PHE 92 - HB2 PRO 358 far 15 100 15 - 3.4-9.2 H LEU 96 - HB2 PRO 58 far 2 93 3 - 4.6-7.7 HZ PHE 92 - HB2 PRO 358 far 0 60 0 - 4.9-8.5 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 8261 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 2.3-2.3 2.3=100 HG2 PRO 58 - HB2 PRO 358 far 10 68 15 - 3.1-8.7 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 7.5-9.2 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.7-12.2 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 7.9-12.8 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 4.16 A increased from 3.91 A): 4 out of 19 assignments used, quality = 0.98: QB LEU 84 + QD1 LEU 87 OK 92 97 95 100 2.2-4.4 2.5/3123=65, 3114/2.1=53, 3.1/3097=39, ~3128=29...(31) QB LEU 84 + QD1 LEU 387 OK 45 97 48 98 1.6-6.5 3114/2.1=39, 2938/8186=25, 3008/6.8=22, 3001/3.1=22...(30) QE MET 83 + QD1 LEU 87 OK 39 96 43 95 3.9-6.1 1635/3115=77, 2937/3133=37, 6.2/3097=19, 2977/2968=14...(12) HB2 LEU 86 + QD1 LEU 87 OK 32 99 33 98 3.2-6.7 3.1/3049=85, 3084/1104=51, ~3052=25, 7.3=19...(13) HG2 ARG 70 - QD1 LEU 387 poor 19 83 23 - 1.8-12.6 HB2 LEU 86 - QD1 LEU 387 far 15 99 15 - 2.7-10.8 HG2 ARG 70 - QD1 LEU 87 far 12 83 15 - 3.4-8.8 QD LYS 80 - QD1 LEU 387 far 2 76 3 - 3.3-12.7 QE MET 83 - QD1 LEU 387 far 0 96 0 - 5.0-8.4 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 5.1-9.6 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 5.9-8.4 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 6.7-11.1 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 7.6-11.4 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 7.7-10.9 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 8.7-11.8 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 8.9-12.1 HG2 ARG 78 - QD1 LEU 387 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.31 A): 4 out of 14 assignments used, quality = 0.91: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.0-2.7 2.5/3117=55, 3131/3.1=49, 3.0/3097=43, 3128/2.1=41...(23) HA ARG 66 + QD1 LEU 87 OK 41 94 50 88 2.6-5.9 8226/2.1=42, 2431=35, 8234/6.6=27, 2430/6.6=24...(10) HA ARG 66 + QD1 LEU 387 OK 33 94 48 74 1.6-8.6 2431=39, 8226/2.1=34, 8226/3116=13, 3.6/957=8...(8) HA LEU 84 + QD1 LEU 387 OK 28 69 48 85 3.4-6.1 2.5/3117=34, ~3114=24, 2941/8186=16, 3124/2.1=14...(15) HA LYS 80 - QD1 LEU 87 far 5 99 5 - 4.7-7.8 HA LYS 80 - QD1 LEU 387 far 2 99 3 - 4.8-11.4 HD3 PRO 112 - QD1 LEU 87 far 2 85 3 - 4.3-9.6 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 5.4-11.5 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 6.5-9.3 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 6.7-9.8 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 8.0-11.1 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 8.0-13.3 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 8.3-13.2 HA3 GLY 94 - QD1 LEU 387 far 0 99 0 - 8.7-16.1 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.32: HZ PHE 47 + QD1 LEU 87 OK 32 66 53 91 3.1-5.8 321/5.0=28, 290/3.1=26, 288/3.1=25, 88/6.3=21...(12) HD1 TRP 72 - QD1 LEU 87 far 9 74 13 - 4.7-8.5 HZ PHE 47 - QD1 LEU 387 far 0 66 0 - 5.3-8.7 HD1 TRP 72 - QD1 LEU 387 far 0 74 0 - 7.5-10.3 Violated in 13 structures by 0.38 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.30: ?HB3 LEU 73 + HB3 CYS 69 OK 30 100 30 98 3.3-5.8 2555/3.0=80, 2564/1.8=79, 991/2544=55, 1904/6.0=13...(6) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 8.7-14.5 Violated in 19 structures by 1.07 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 4.84 A increased from 3.87 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 CYS 69 OK 100 100 100 100 2.7-5.0 8275/1.8=100, 2555/3.0=96, 991/4.7=77, 1904/6.0=22...(8) QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 9.8-14.7 Violated in 4 structures by 0.07 A. Peak 8277 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 1931/2.1=33, 754/1928=32, 236/4.1=17, 241/3.1=15...(9) HG LEU 73 - QD1 LEU 373 far 0 97 0 - 3.4-5.6 QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 8.4-10.7 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 8.7-12.3 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 9.6-11.8 QD1 LEU 45 - QD1 LEU 373 far 0 53 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.39 A increased from 4.13 A): 4 out of 12 assignments used, quality = 0.90: HA LEU 84 + QD1 LEU 73 OK 66 66 100 100 2.5-3.9 4.0/2997=50, 2940=44, 3123/3115=41, ~8247=36...(31) HA LYS 80 + QD1 LEU 73 OK 42 97 45 96 2.6-7.2 1639/1635=79, 2861/2997=45, 2903/1073=32, 2990/2963=24...(8) HA LYS 80 + QD1 LEU 373 OK 30 97 45 70 3.4-10.1 2861/8312=60, 2904/1081=8, 812/2993=6, 2991/2969=5...(6) HA LEU 84 + QD1 LEU 373 OK 26 66 40 98 4.1-6.6 4.0/8312=66, 3123/8270=40, 3.7/2993=28, 3124/8223=20...(20) HA ARG 66 - QD1 LEU 73 far 5 91 5 - 4.8-7.7 HA ARG 66 - QD1 LEU 373 far 2 91 3 - 4.9-10.0 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 9.2-12.0 HD3 PRO 112 - QD1 LEU 373 far 0 82 0 - 9.4-13.9 HA LEU 45 - QD1 LEU 373 far 0 66 0 - 9.5-15.1 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 9.6-12.1 HA LEU 62 - QD1 LEU 373 far 0 95 0 - 9.6-12.7 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.13 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-3.4 2374/2.1=78, 2261=65, 2375/2.1=49, 779/2368=48...(34) QD2 LEU 62 + QD1 LEU 365 OK 43 99 48 92 1.4-6.2 8215/149=26, 2261=24, 2.1/2280=16, 3228/3230=14...(30) QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 6.4-9.3 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 8.0-10.0 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 8.0-10.6 HB3 ARG 44 - QD1 LEU 365 far 0 92 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.13 A): 1 out of 9 assignments used, quality = 0.34: QB ALA 95 + QD1 LEU 65 OK 34 63 55 97 3.0-5.7 8168=63, 3232/3230=48, 1711/2.1=46, 1722/284=29...(14) QG ARG 66 - QD1 LEU 65 far 17 99 18 - 3.4-6.4 QG ARG 66 - QD1 LEU 365 poor 10 99 23 43 2.9-11.2 2413=10, 2.5/8285=8, 8295/2.1=8, 2.1/2427=7...(8) QB ALA 95 - QD1 LEU 365 far 6 63 10 - 3.2-7.4 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.8-10.0 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 8.9-12.9 QG ARG 74 - QD1 LEU 65 far 0 100 0 - 9.8-12.2 QB ALA 43 - QD1 LEU 365 far 0 71 0 - 9.9-12.3 Violated in 2 structures by 0.11 A. Peak 8285 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 1.3-3.3 2.4/2395=74, 3.0/3230=72, 1.8/8286=69, 4.0/1170=53...(19) HD3 ARG 66 - QD1 LEU 365 poor 10 96 25 42 1.9-13.1 2.5/8283=15, ~8295=8, 1.8/8286=7, 3.2/2427=7...(7) HD3 ARG 66 - QD1 LEU 65 far 0 96 0 - 5.2-7.9 HB3 PHE 92 - QD1 LEU 365 far 0 71 0 - 5.2-7.3 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 6.3-7.8 HB3 PHE 47 - QD1 LEU 365 far 0 98 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.95: HB2 PHE 92 + QD1 LEU 65 OK 95 97 98 100 1.5-4.6 2.4/2395=75, 3.0/3230=73, 1.8/8285=68, 4.0/1170=53...(22) HD2 ARG 66 - QD1 LEU 365 poor 9 76 28 44 2.2-12.3 2.5/8283=15, 1.8/8285=10, ~8295=8, 3.2/2427=7...(8) HD2 ARG 66 - QD1 LEU 65 far 0 76 0 - 5.3-7.3 HB2 PHE 92 - QD1 LEU 365 far 0 97 0 - 5.7-8.3 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 5.7-8.5 HA CYS 69 - QD1 LEU 365 far 0 100 0 - 8.9-10.9 Violated in 2 structures by 0.05 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.11 A increased from 3.47 A): 2 out of 8 assignments used, quality = 1.00: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.6-4.1 4.0=100 HA LEU 89 + QD1 LEU 65 OK 76 97 85 93 3.3-4.9 3.0/1132=48, 3168/8286=42, 2935/1170=24, 3177/2361=22...(12) HA ALA 116 - QD1 LEU 65 far 0 100 0 - 6.0-9.1 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 6.5-11.3 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 6.5-8.7 HA LEU 65 - QD1 LEU 365 far 0 99 0 - 6.8-9.0 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 8.0-10.6 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.89: HA PHE 92 + QD1 LEU 65 OK 89 89 100 100 1.4-3.9 3230=89, 3.0/1170=51, 3.7/2395=41, 3.0/8286=39...(24) HA GLU 90 - QD1 LEU 365 far 5 63 8 - 4.0-11.7 HA PHE 92 - QD1 LEU 365 far 0 89 0 - 4.3-8.3 HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.1-7.1 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 8.7-14.1 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 8.9-10.8 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 9.5-10.8 Violated in 2 structures by 0.05 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 3 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.1-2.8 3.1=100 QD1 LEU 118 + QD1 LEU 96 OK 40 85 55 86 3.6-5.8 5.0/1314=29, 3941/3590=27, 6.2/3951=27, 6.2/1754=25...(12) QD1 LEU 93 + QD1 LEU 96 OK 27 78 35 99 3.6-5.3 2.1/3318=84, 3.9/3332=56, 2.1/3265=39, 3.1/3258=33...(12) QG2 ILE 100 - QD1 LEU 96 far 12 95 13 - 4.5-5.3 QD2 LEU 118 - QD1 LEU 396 far 5 100 5 - 2.4-11.9 QD2 LEU 118 - QD1 LEU 96 far 5 100 5 - 4.4-6.8 HB3 LEU 96 - QD1 LEU 396 far 5 99 5 - 4.2-12.0 QD1 LEU 118 - QD1 LEU 396 far 4 85 5 - 1.9-12.8 QD1 LEU 93 - QD1 LEU 396 far 4 78 5 - 3.8-14.2 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 5.5-11.0 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.3-8.8 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.62 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 6.5-9.5 QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 7.0-9.2 QD2 LEU 86 + QD2 LEU 365 far 0 82 0 - 7.7-11.1 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 7.7-10.2 QQG VAL 104 + QD2 LEU 365 far 0 100 0 - 9.3-10.9 QG2 VAL 77 + QD2 LEU 65 far 0 90 0 - 9.5-13.2 Violated in 20 structures by 2.80 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.88 A): 1 out of 12 assignments used, quality = 0.47: QB ALA 95 + QD2 LEU 65 OK 47 99 48 100 2.3-4.9 1711=85, 1712/2.1=70, 278/281=61, 3232/3229=35...(18) QB ALA 95 - QD2 LEU 365 far 10 99 10 - 4.1-7.2 QG ARG 66 - QD2 LEU 365 poor 10 91 25 43 2.9-12.5 307/303=12, 8283/2.1=9, 2.5/2360=6, 2.1/8296=6...(9) QG ARG 66 - QD2 LEU 65 far 9 91 10 - 2.1-6.5 QG ARG 48 - QD2 LEU 365 far 2 95 3 - 4.2-13.1 QG ARG 48 - QD2 LEU 65 far 0 95 0 - 5.3-8.1 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.1-8.7 QG ARG 74 - QD2 LEU 65 far 0 82 0 - 8.5-12.1 HG12 ILE 100 - QD2 LEU 65 far 0 59 0 - 9.3-12.5 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 9.4-11.4 QB ALA 43 - QD2 LEU 365 far 0 100 0 - 9.6-12.3 Violated in 2 structures by 0.10 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.75 A increased from 3.53 A): 1 out of 12 assignments used, quality = 0.89: HG2 GLN 91 + QD2 LEU 65 OK 89 100 93 96 1.4-3.8 3214=48, 3213/2.1=29, 1.8/3216=28, 2.5/3217=28...(14) HG2 GLN 91 - QD2 LEU 365 poor 15 100 25 59 2.6-8.8 3214=18, 3213/2.1=14, 1.8/3216=13, ~3215=11...(8) QB ARG 66 - QD2 LEU 365 poor 10 67 35 41 2.4-11.3 2.1/8295=11, ~8283=8, ~2413=6, 3.2/2360=5...(11) QB ARG 66 - QD2 LEU 65 far 5 67 8 - 2.9-5.9 HG3 PRO 112 - QD2 LEU 365 far 2 94 3 - 4.2-12.3 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 5.5-9.1 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 5.7-9.2 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 6.0-11.5 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 6.4-14.4 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 6.5-10.6 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 9.3-11.7 HG LEU 86 - QD2 LEU 365 far 0 59 0 - 9.7-14.8 Violated in 1 structures by 0.00 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 + QD2 LEU 65 far 0 96 0 - 9.7-12.7 Violated in 20 structures by 8.10 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.79 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-3.0 168=100, 3.0/937=55, 3.6/947=35, 2386/2404=34...(16) HA LEU 89 - QD2 LEU 65 far 0 82 0 - 5.4-7.3 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 6.5-9.5 HA LEU 89 - QD2 LEU 365 far 0 82 0 - 7.0-10.6 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.3-10.0 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 7.7-12.2 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 + QD2 LEU 65 far 0 62 0 - 5.0-8.3 H LEU 96 + QD2 LEU 365 far 0 62 0 - 7.6-11.6 Violated in 20 structures by 1.91 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.17 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 116 + QD1 LEU 62 OK 99 100 100 99 1.3-3.0 1619=81, 1618/2.1=29, 1294/1299=23, 3842/3837=22...(27) QB ALA 116 + QD1 LEU 362 OK 25 100 40 64 2.6-4.8 1619=18, 8135/842=14, 1618/2.1=9, 1618/2260=8...(16) HG3 GLN 91 - QD1 LEU 362 far 2 63 3 - 3.5-10.3 HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 5.5-8.6 Violated in 2 structures by 0.01 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 96 + QD1 LEU 362 far 4 89 5 - 3.3-9.3 HG LEU 96 + QD1 LEU 62 far 4 89 5 - 3.4-8.3 HG2 GLN 91 + QD1 LEU 362 far 4 85 5 - 3.7-11.0 QB ARG 66 + QD1 LEU 62 far 0 100 0 - 4.9-7.0 QB ARG 66 + QD1 LEU 362 far 0 100 0 - 5.0-9.3 HB3 PRO 109 + QD1 LEU 62 far 0 60 0 - 5.5-9.5 HG2 GLN 91 + QD1 LEU 62 far 0 85 0 - 5.7-8.8 HB3 PRO 109 + QD1 LEU 362 far 0 60 0 - 7.0-11.0 Violated in 20 structures by 1.82 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.76 A increased from 3.54 A): 5 out of 22 assignments used, quality = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 95 100 95 100 1.7-4.1 2266/2.1=73, 3792=51, ~3747=35, 1.8/3791=33...(30) QB GLN 59 + QD1 LEU 62 OK 75 95 80 99 3.3-4.1 3.2/8308=50, 2.5/2196=40, 8137/1619=32, ~2198=26...(23) QB GLN 59 + QD1 LEU 362 OK 30 95 35 90 1.8-6.1 ~8214=39, 2.5/2208=29, ~8218=27, 2.5/2196=18...(21) HB2 PRO 112 + QD1 LEU 362 OK 27 100 28 99 3.2-6.5 8265=71, 8264/2.1=64, 1.8/8267=58, ~8266=41...(16) HB3 PRO 58 + QD1 LEU 62 OK 23 78 35 85 2.8-5.2 3.9/8308=42, 2138/1619=36, 4.9/2196=22, 8257/1619=8...(16) HB3 PRO 58 - QD1 LEU 362 far 0 78 0 - 4.4-6.3 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 4.8-10.0 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 5.1-8.4 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.3-7.3 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 6.4-10.4 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 6.4-10.0 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 6.6-10.9 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.7-10.1 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.2-11.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.6-13.2 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 7.7-11.8 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 7.7-14.6 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 7.7-10.0 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 7.9-9.8 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.4-12.4 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.6-12.5 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 4.01 A increased from 3.38 A): 3 out of 18 assignments used, quality = 1.00: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.8-4.0 3.9=100 HA GLU 113 + QD1 LEU 62 OK 90 100 90 100 2.1-4.8 3837=71, 3842/1619=46, 1431/3835=41, 3836/2.1=36...(26) HA LEU 62 + QD1 LEU 362 OK 34 93 40 91 2.5-6.5 3.0/770=25, 146=23, 779/2269=23, 3.0/151=21...(19) HA GLU 113 - QD1 LEU 362 poor 19 100 23 85 2.8-7.3 4.9/8265=35, 4.9/8267=34, 3837=15, 3836/2.1=12...(16) HA3 GLY 94 - QD1 LEU 362 far 12 99 13 - 1.9-13.2 HD3 PRO 112 - QD1 LEU 62 far 7 97 8 - 4.5-7.3 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 4.9-9.5 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.6-7.5 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.1-11.6 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 6.4-8.4 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 6.7-10.2 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 6.8-11.4 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 6.8-8.5 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 7.0-11.1 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 7.7-12.1 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 8.1-12.4 HA VAL 104 - QD1 LEU 362 far 0 100 0 - 9.0-13.2 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.79 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 90 - QD1 LEU 362 poor 10 92 35 32 3.3-13.1 2.9/8311=7, ~2267=6, ~2299=5, ~2311=5...(8) HA GLU 90 - QD1 LEU 62 far 0 92 0 - 5.4-11.0 HB3 SER 111 - QD1 LEU 62 far 0 60 0 - 6.2-9.7 HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 7.6-11.3 HA ILE 100 - QD1 LEU 62 far 0 96 0 - 10.0-13.0 Violated in 20 structures by 3.64 A. Peak 8307 from fc12no.peaks (6.99, 0.48, 25.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.59: H GLN 59 + QD1 LEU 62 OK 59 83 73 99 3.4-4.8 839/2.1=41, 2.9/2196=41, 838/3.1=28, 840/1619=28...(22) H GLN 59 - QD1 LEU 362 far 4 83 5 - 3.8-6.2 H GLU 53 - QD1 LEU 62 far 0 78 0 - 6.5-12.0 H GLU 53 - QD1 LEU 362 far 0 78 0 - 6.8-12.5 H GLN 101 - QD1 LEU 362 far 0 65 0 - 8.0-13.6 H GLN 101 - QD1 LEU 62 far 0 65 0 - 8.5-12.7 Violated in 15 structures by 0.58 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.38 A): 1 out of 7 assignments used, quality = 0.35: H ALA 115 + QD1 LEU 62 OK 35 100 35 99 3.7-6.8 1288=76, 1285/8301=41, 565/978=38, ~1678=29...(16) H ALA 115 - QD1 LEU 362 far 0 100 0 - 5.5-9.0 H GLY 121 - QD1 LEU 62 far 0 93 0 - 8.4-10.8 H VAL 104 - QD1 LEU 62 far 0 93 0 - 8.5-12.7 H VAL 104 - QD1 LEU 362 far 0 93 0 - 9.2-13.4 H GLY 121 - QD1 LEU 362 far 0 93 0 - 9.4-12.1 H ARG 70 - QD1 LEU 362 far 0 97 0 - 9.4-13.0 Violated in 20 structures by 1.59 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 5.25 A increased from 4.42 A): 2 out of 8 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 3.4-5.3 5.1=100 H GLU 90 + QD1 LEU 362 OK 27 76 38 97 2.9-12.1 2.9/8305=91, 411/4.0=19, 2299/2.1=12, 6.9/2270=11...(10) H GLU 90 - QD1 LEU 62 poor 19 76 25 - 5.4-9.7 H ALA 63 - QD1 LEU 362 far 15 100 15 - 2.2-8.7 H HIS 51 - QD1 LEU 362 far 7 100 8 - 5.0-13.6 H HIS 51 - QD1 LEU 62 far 5 100 5 - 5.4-12.3 H THR 56 - QD1 LEU 62 far 0 99 0 - 8.7-11.9 H THR 56 - QD1 LEU 362 far 0 99 0 - 9.5-13.3 Violated in 6 structures by 0.01 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 2 out of 14 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 49 60 100 81 1.8-3.0 1636=40, 4.2/3004=18, 1635/2997=14, 4.2/2962=11...(13) HG LEU 87 - QD1 LEU 84 poor 20 99 20 - 2.7-4.8 HB3 ARG 74 - QD1 LEU 84 far 15 100 15 - 2.6-6.1 HG LEU 87 - QD1 LEU 384 far 7 99 8 - 2.7-8.6 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 3.1-12.0 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 4.1-7.6 QE MET 83 - QD1 LEU 384 far 0 60 0 - 5.1-7.4 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 5.2-7.5 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 6.3-9.6 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 7.4-10.2 QB ARG 48 - QD1 LEU 384 far 0 83 0 - 8.6-15.3 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 8.8-12.4 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.53 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD1 LEU 84 far 0 93 0 - 7.1-9.8 HG2 PRO 112 + QD1 LEU 384 far 0 93 0 - 8.5-12.4 Violated in 20 structures by 5.08 A. Peak 8315 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 1.9-4.3 1.8/3006=54, 2680=35, 2.9/2697=32, 3.6/3007=30...(15) QD ARG 74 - QD1 LEU 84 far 16 89 18 - 2.3-6.4 HD3 ARG 70 - QD1 LEU 384 far 5 93 5 - 1.1-11.4 HD3 ARG 70 - QD1 LEU 84 far 2 93 3 - 3.7-6.0 HD3 PRO 75 - QD1 LEU 384 far 0 100 0 - 4.8-10.2 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 6.6-15.9 QD ARG 74 - QD1 LEU 384 far 0 89 0 - 7.0-10.1 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 7.1-10.4 Violated in 3 structures by 0.08 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 84 far 12 100 13 - 3.6-4.5 HA MET 83 + QD1 LEU 384 far 2 100 3 - 3.6-10.4 Violated in 20 structures by 1.47 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 111 + QD1 LEU 84 far 0 100 0 - 9.6-12.5 Violated in 20 structures by 8.82 A. Peak 8318 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 - 5.3-6.7 HA GLN 82 + QD1 LEU 384 far 0 100 0 - 7.3-13.0 HA GLN 91 + QD1 LEU 384 far 0 78 0 - 7.7-15.7 QD PRO 38 + QD1 LEU 84 far 0 83 0 - 8.9-12.4 HA LEU 89 + QD1 LEU 84 far 0 96 0 - 9.1-10.4 HA GLN 91 + QD1 LEU 84 far 0 78 0 - 9.7-12.6 Violated in 20 structures by 2.82 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QD1 LEU 84 far 0 87 0 - 5.1-8.0 QD PHE 47 + QD1 LEU 384 far 0 87 0 - 6.3-12.0 Violated in 20 structures by 3.17 A. Peak 8320 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 = 0.56: H LEU 87 + QD1 LEU 84 OK 56 60 100 94 4.2-5.5 4.6/3023=49, 7.4/3024=36, 1102/3067=35, 1927/2997=32...(10) H LEU 87 - QD1 LEU 384 poor 15 60 48 53 4.3-10.0 1927/2997=15, 1102/3067=13, 4.7/3109=10, 5.3/3126=10...(8) H ARG 46 - QD1 LEU 84 far 0 100 0 - 9.5-12.6 Violated in 1 structures by 0.01 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.58: H ARG 70 + QD1 LEU 84 OK 58 100 63 93 2.7-4.9 3.0/2996=53, 2607/2574=27, 3.3/2573=25, 990=24...(13) H LEU 73 - QD1 LEU 84 poor 20 60 43 78 2.7-4.9 4.7/2997=24, 4.7/3067=22, 4.6/3026=20, 319/2996=18...(11) H ARG 70 - QD1 LEU 384 far 0 100 0 - 4.2-9.2 H LEU 73 - QD1 LEU 384 far 0 60 0 - 5.4-10.5 H GLU 41 - QD1 LEU 384 far 0 100 0 - 9.4-17.2 H GLU 41 - QD1 LEU 84 far 0 100 0 - 9.7-11.3 Violated in 19 structures by 0.77 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: H GLN 71 + QD1 LEU 384 far 4 81 5 - 3.4-10.6 H GLN 71 + QD1 LEU 84 far 4 81 5 - 4.3-6.6 Violated in 19 structures by 1.89 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.05 A): 0 out of 5 assignments used, quality = 0.00: H CYS 69 + QD1 LEU 84 far 0 95 0 - 4.7-7.4 H CYS 69 + QD1 LEU 384 far 0 95 0 - 5.4-10.9 H LEU 65 + QD1 LEU 84 far 0 65 0 - 8.4-11.1 H LEU 65 + QD1 LEU 384 far 0 65 0 - 9.0-12.4 H GLY 39 + QD1 LEU 84 far 0 76 0 - 10.0-13.1 Violated in 20 structures by 2.06 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.49 A): 1 out of 12 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 416 poor 18 100 35 52 3.2-6.4 2136/8262=29, 3889/8257=10, 117/176=6, 3893/1657=5...(10) HA LEU 89 - QB ALA 416 far 5 97 5 - 2.6-11.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 4.6-7.2 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.7-5.0 HA ALA 115 - QB ALA 416 far 0 96 0 - 4.7-10.3 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 6.0-16.2 QA GLY 106 - QB ALA 416 far 0 65 0 - 7.8-15.7 HA LEU 65 - QB ALA 416 far 0 99 0 - 8.1-13.2 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.4-11.6 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.0-12.2 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.834 Average number of used assignments : 1.232 Average rank of reference assignment: 1.007 Peaks with increased upper limit : 1232 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.58 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 11 2 8 H GLY 128 7.940 16 0 3 QA GLY 128 3.838 25 0 1 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 1 0 4 HB3 ASP 337 2.639 1 0 4 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 1 0 5 HB3 PRO 338 2.079 2 0 5 QG PRO 338 2.045 4 0 5 QD PRO 338 3.927 2 0 8 H GLY 339 8.578 2 0 7 HA2 GLY 339 4.062 2 0 7 HA3 GLY 339 4.211 2 0 7 HA PRO 340 4.693 3 0 7 QB PRO 340 2.736 4 0 10 HG2 PRO 340 2.267 3 0 5 HG3 PRO 340 2.110 3 0 5 HD2 PRO 340 3.845 3 0 9 HD3 PRO 340 3.697 2 0 9 H GLU 341 7.963 8 0 14 HA GLU 341 4.466 2 0 7 HB2 GLU 341 2.051 1 0 5 HB3 GLU 341 1.796 5 0 5 HG2 GLU 341 2.316 0 0 9 HG3 GLU 341 2.194 1 0 9 H ALA 342 7.875 1 0 7 HA ALA 342 4.059 5 0 7 QB ALA 342 1.443 6 0 8 H ALA 343 7.858 3 0 7 HA ALA 343 4.047 6 0 5 QB ALA 343 1.609 12 0 10 H ARG 344 8.426 14 0 11 HA ARG 344 2.733 9 0 9 HB2 ARG 344 1.502 4 0 8 HB3 ARG 344 0.295 5 0 8 HG2 ARG 344 0.604 3 0 11 HG3 ARG 344 -0.750 7 1 11 HD2 ARG 344 3.183 8 1 7 HD3 ARG 344 2.608 9 2 7 H LEU 345 8.111 5 0 11 HA LEU 345 3.763 9 0 9 HB2 LEU 345 1.756 4 0 8 HB3 LEU 345 1.390 2 0 8 HG LEU 345 1.615 2 0 7 QD1 LEU 345 0.818 10 0 11 QD2 LEU 345 0.728 9 0 11 H ARG 346 7.543 8 0 12 HA ARG 346 3.980 7 0 6 QB ARG 346 1.924 4 0 8 QG ARG 346 1.647 1 0 6 QD ARG 346 3.254 3 0 7 H PHE 347 7.650 5 0 9 HA PHE 347 4.429 4 0 10 HB2 PHE 347 3.273 3 1 11 HB3 PHE 347 3.035 9 0 11 QD PHE 347 7.244 17 0 16 QE PHE 347 7.368 18 1 19 HZ PHE 347 7.180 16 0 10 H ARG 348 8.370 11 0 9 HA ARG 348 3.834 8 0 9 QB ARG 348 1.783 5 0 8 QG ARG 348 1.618 6 0 8 QD ARG 348 2.841 7 0 4 HE ARG 348 9.927 5 0 4 H CYS 349 8.028 6 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 12 0 6 HA PHE 350 4.141 12 0 5 HB2 PHE 350 3.259 10 0 7 HB3 PHE 350 2.614 11 0 7 QD PHE 350 7.023 17 1 11 QE PHE 350 7.291 20 2 10 H HIS 351 7.725 8 0 5 HA HIS 351 4.724 0 0 8 HB2 HIS 351 2.961 8 1 4 HB3 HIS 351 2.874 8 1 4 HD2 HIS 351 7.036 4 0 4 HE1 HIS 351 8.158 5 0 2 H TYR 352 8.296 11 1 8 HA TYR 352 4.101 22 0 7 QB TYR 352 2.784 10 3 10 QD TYR 352 6.816 24 5 22 H GLU 353 8.449 8 0 7 HA GLU 353 4.233 12 0 5 HB2 GLU 353 1.973 8 0 9 HB3 GLU 353 1.791 9 0 9 QG GLU 353 2.152 16 0 11 H GLU 354 8.438 16 0 7 HA GLU 354 3.831 8 0 8 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 11 0 3 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 9 0 4 QG2 THR 356 1.283 16 0 11 H GLY 357 7.616 14 0 8 HA2 GLY 357 4.208 3 0 8 HA3 GLY 357 4.423 3 0 8 HA PRO 358 4.609 5 1 9 HB2 PRO 358 2.393 17 4 22 HB3 PRO 358 2.074 16 6 22 HG2 PRO 358 2.261 11 2 18 HG3 PRO 358 2.195 7 2 18 HD2 PRO 358 4.091 11 1 16 QB GLN 359 2.109 7 0 14 HG2 GLN 359 2.502 8 2 9 H GLU 360 8.578 11 0 11 HA GLU 360 4.223 20 0 10 HB2 GLU 360 2.125 22 0 7 HB3 GLU 360 2.004 10 0 7 HG2 GLU 360 2.406 7 0 9 HG3 GLU 360 2.354 11 0 9 H ALA 361 7.789 12 1 9 HA ALA 361 4.316 19 0 8 QB ALA 361 1.893 27 3 18 HA LEU 362 3.781 17 2 15 HB2 LEU 362 1.753 14 2 20 HB3 LEU 362 1.314 8 4 20 H ALA 363 7.728 14 2 8 HA ALA 363 4.101 4 0 5 QB ALA 363 1.549 12 0 8 H GLN 364 8.129 9 0 9 HA GLN 364 4.120 12 0 7 HB2 GLN 364 2.283 9 0 8 HB3 GLN 364 2.140 27 0 8 HG2 GLN 364 2.726 12 0 11 HG3 GLN 364 2.482 11 0 11 HE21 GLN 364 7.652 12 0 5 HE22 GLN 364 6.870 10 0 5 H LEU 365 8.628 16 0 14 HA LEU 365 3.917 10 0 14 HB2 LEU 365 1.946 11 0 15 HB3 LEU 365 1.349 11 0 15 HG LEU 365 0.976 10 0 11 QD1 LEU 365 0.752 20 5 36 QD2 LEU 365 0.598 23 3 36 H ARG 366 8.675 14 0 11 QB ARG 366 1.861 10 2 11 H GLU 367 7.387 14 0 7 HA GLU 367 4.212 19 0 9 QB GLU 367 2.121 23 0 7 HG2 GLU 367 2.374 11 0 9 HG3 GLU 367 2.254 9 0 9 H LEU 368 8.514 22 0 12 HA LEU 368 4.067 6 0 13 HB2 LEU 368 2.162 7 0 12 HB3 LEU 368 1.515 7 0 12 HG LEU 368 2.039 8 0 8 QD1 LEU 368 1.047 18 0 20 QD2 LEU 368 0.967 15 0 20 H CYS 369 8.588 7 0 9 HA CYS 369 3.116 10 0 8 HB2 CYS 369 2.601 11 0 15 HB3 CYS 369 2.508 12 0 15 H ARG 370 7.962 9 1 8 HA ARG 370 3.616 7 0 13 QB ARG 370 1.978 13 2 9 HG2 ARG 370 1.745 11 0 10 HG3 ARG 370 1.528 10 1 10 HD2 ARG 370 3.228 11 2 9 HD3 ARG 370 3.164 11 2 9 H GLN 371 8.308 15 0 12 HA GLN 371 3.978 10 0 7 QB GLN 371 2.140 10 0 6 HG2 GLN 371 2.706 6 0 10 HG3 GLN 371 2.449 8 0 10 HE21 GLN 371 7.863 6 0 8 HE22 GLN 371 6.725 7 0 8 H TRP 372 7.345 23 1 10 HA TRP 372 4.888 2 0 7 HB2 TRP 372 3.321 9 0 11 HB3 TRP 372 2.763 8 0 11 HD1 TRP 372 7.177 12 0 6 HE3 TRP 372 7.113 11 1 10 HE1 TRP 372 10.324 14 1 5 HZ3 TRP 372 7.099 8 1 11 HH2 TRP 372 7.397 12 1 9 H LEU 373 7.992 12 0 11 HA LEU 373 3.235 10 0 10 HB2 LEU 373 1.257 10 0 10 HB3 LEU 373 0.972 34 0 10 HG LEU 373 0.790 10 1 11 QD1 LEU 373 0.281 20 12 40 QD2 LEU 373 -0.640 20 7 40 H ARG 374 8.350 16 1 11 HA ARG 374 4.132 4 0 10 HB2 ARG 374 1.921 10 0 12 HB3 ARG 374 1.798 8 0 12 QG ARG 374 1.586 11 0 7 QD ARG 374 3.195 7 0 6 HA PRO 375 4.349 11 0 6 QB PRO 375 2.088 5 0 5 QG PRO 375 1.986 11 1 5 HD2 PRO 375 3.999 10 0 12 HD3 PRO 375 3.178 13 1 12 H GLU 376 9.829 15 1 14 HA GLU 376 4.193 5 0 3 QB GLU 376 1.990 5 0 4 HG2 GLU 376 2.387 4 0 6 HG3 GLU 376 2.284 7 1 6 H VAL 377 7.781 11 0 10 HA VAL 377 4.425 5 0 6 HB VAL 377 2.191 8 0 5 QG1 VAL 377 0.901 25 2 26 QG2 VAL 377 0.884 16 3 26 H ARG 378 8.027 14 0 9 HA ARG 378 4.631 6 0 6 HB2 ARG 378 1.703 9 0 11 HB3 ARG 378 1.528 8 0 11 HG2 ARG 378 1.769 10 0 7 HG3 ARG 378 1.479 8 0 7 HD2 ARG 378 3.063 22 0 6 HD3 ARG 378 2.772 10 0 6 H SER 379 8.542 16 0 12 HA SER 379 4.445 1 0 5 HB2 SER 379 4.445 1 0 7 HB3 SER 379 3.996 4 0 7 H LYS 380 9.093 10 0 13 HA LYS 380 3.790 13 0 8 HB2 LYS 380 1.873 10 0 10 HB3 LYS 380 1.498 10 0 10 HG2 LYS 380 1.622 4 0 9 HG3 LYS 380 1.168 7 0 9 QD LYS 380 1.742 9 0 7 HE2 LYS 380 3.081 11 0 7 HE3 LYS 380 2.984 10 0 7 H GLU 381 8.707 15 0 12 HA GLU 381 3.833 8 0 7 HB2 GLU 381 2.013 16 0 5 HB3 GLU 381 1.939 14 0 5 HG2 GLU 381 2.417 8 0 5 HG3 GLU 381 2.220 4 0 5 H GLN 382 7.849 13 0 10 HA GLN 382 3.952 15 0 6 QB GLN 382 1.998 2 0 7 QG GLN 382 2.445 10 0 5 H MET 383 8.241 17 0 9 HA MET 383 3.662 11 0 11 HB2 MET 383 2.220 11 1 15 HB3 MET 383 1.664 11 0 15 HG2 MET 383 2.595 12 0 10 HG3 MET 383 2.149 10 0 10 QE MET 383 1.774 25 0 19 H LEU 384 8.048 8 2 12 HA LEU 384 3.763 11 3 18 HG LEU 384 1.819 5 1 5 QD1 LEU 384 0.738 26 2 31 H GLU 385 7.872 16 1 12 HA GLU 385 4.073 6 0 8 QB GLU 385 2.122 5 0 5 HG2 GLU 385 2.390 8 0 9 HG3 GLU 385 2.259 5 0 9 H LEU 386 7.190 20 1 12 HA LEU 386 4.190 16 0 10 HB2 LEU 386 1.765 8 0 8 HB3 LEU 386 1.338 9 1 8 HG LEU 386 1.806 14 0 6 QD1 LEU 386 0.667 15 1 19 QD2 LEU 386 0.888 16 1 19 H LEU 387 7.569 15 2 16 HA LEU 387 4.495 5 1 10 HB2 LEU 387 2.327 10 0 20 HB3 LEU 387 1.690 5 0 20 QD1 LEU 387 0.738 17 8 33 H VAL 388 8.961 17 1 9 HA VAL 388 3.716 15 2 17 HB VAL 388 2.323 8 0 11 QG1 VAL 388 0.905 33 5 33 QG2 VAL 388 1.112 22 0 33 H LEU 389 8.509 22 1 16 HA LEU 389 3.935 15 1 18 HB2 LEU 389 2.266 8 0 13 HB3 LEU 389 1.333 8 0 13 HG LEU 389 1.732 7 0 7 QD1 LEU 389 0.814 16 0 18 QD2 LEU 389 0.736 16 0 18 H GLU 390 7.747 17 0 7 HA GLU 390 4.037 3 0 6 QB GLU 390 2.471 6 0 8 QG GLU 390 2.139 2 0 2 H GLN 391 7.918 13 3 11 HA GLN 391 3.969 10 2 11 QB GLN 391 1.685 4 2 14 HG3 GLN 391 1.279 8 3 11 HE21 GLN 391 6.673 7 0 4 HE22 GLN 391 6.443 4 0 4 HA PHE 392 3.992 11 2 15 HB2 PHE 392 3.102 6 1 16 HB3 PHE 392 3.051 13 1 16 HZ PHE 392 6.891 15 1 16 H LEU 393 8.134 15 1 16 HA LEU 393 3.752 12 0 12 HB2 LEU 393 1.930 9 0 6 HB3 LEU 393 1.369 7 0 6 HG LEU 393 1.996 10 0 6 QD1 LEU 393 0.933 15 2 17 QD2 LEU 393 0.796 16 0 17 H GLY 394 7.775 16 1 7 HA2 GLY 394 3.757 5 0 4 HA3 GLY 394 3.788 5 0 4 H ALA 395 7.614 11 2 7 HA ALA 395 4.497 1 0 4 H LEU 396 6.934 14 2 7 HA LEU 396 4.066 15 2 13 HG LEU 396 1.874 8 3 14 QD1 LEU 396 0.540 21 6 37 QD2 LEU 396 -0.073 24 7 37 HA PRO 397 4.765 6 1 4 HB2 PRO 397 2.582 12 0 14 HB3 PRO 397 2.034 4 0 14 HG2 PRO 397 2.284 12 0 11 HG3 PRO 397 2.099 9 0 11 HD2 PRO 397 3.818 10 0 18 HD3 PRO 397 3.236 14 0 18 HA PRO 398 4.161 16 0 6 HB2 PRO 398 2.399 6 0 6 HB3 PRO 398 1.988 11 0 6 HG2 PRO 398 2.187 6 0 6 HG3 PRO 398 2.101 14 0 6 HD2 PRO 398 3.897 2 0 9 HD3 PRO 398 3.835 10 0 9 H GLU 399 9.547 8 0 11 HA GLU 399 4.151 9 0 4 QB GLU 399 2.045 9 0 4 QG GLU 399 2.338 12 0 12 H ILE 400 7.361 20 0 14 HA ILE 400 4.010 10 0 11 HB ILE 400 1.815 15 0 12 QG2 ILE 400 0.898 15 1 19 HG12 ILE 400 1.577 11 0 17 HG13 ILE 400 1.165 12 0 17 QD1 ILE 400 0.878 19 0 29 H GLN 401 8.498 21 0 12 HA GLN 401 3.561 14 1 10 HB2 GLN 401 2.056 15 0 8 HB3 GLN 401 1.950 15 0 8 HG2 GLN 401 2.374 16 0 12 HG3 GLN 401 2.052 14 0 12 H ALA 402 8.082 10 0 7 HA ALA 402 4.132 8 0 4 QB ALA 402 1.446 12 0 4 H ARG 403 7.356 18 0 12 HA ARG 403 4.182 13 0 9 HB2 ARG 403 1.995 6 0 10 HB3 ARG 403 1.916 9 0 10 HG2 ARG 403 1.833 12 0 7 HG3 ARG 403 1.744 11 0 7 QD ARG 403 3.244 8 0 9 H VAL 404 7.966 14 0 10 HA VAL 404 3.797 12 0 12 HB VAL 404 1.965 11 0 12 QQG VAL 404 0.870 16 0 36 H GLN 405 8.577 12 0 10 HA GLN 405 3.973 3 0 8 QB GLN 405 2.094 5 0 8 QG GLN 405 2.400 16 0 6 HE21 GLN 405 7.257 9 0 5 HE22 GLN 405 6.696 7 0 5 H GLY 406 8.067 6 0 5 QA GLY 406 3.951 10 0 2 H GLN 407 7.462 11 0 9 HA GLN 407 4.327 9 0 4 QB GLN 407 2.299 5 0 10 QG GLN 407 2.438 3 0 8 HE21 GLN 407 7.486 10 0 11 HE22 GLN 407 6.899 7 0 11 H ARG 408 8.017 9 0 5 HA ARG 408 4.315 10 0 8 HB2 ARG 408 1.764 1 0 6 HB3 ARG 408 1.710 1 0 6 QG ARG 408 1.528 4 0 5 HD2 ARG 408 3.271 2 0 5 HD3 ARG 408 3.145 3 0 5 HA PRO 409 4.462 7 0 6 HB2 PRO 409 1.990 14 0 15 HB3 PRO 409 1.886 8 0 15 HG2 PRO 409 2.105 7 0 12 HG3 PRO 409 1.749 5 0 12 HD2 PRO 409 3.661 7 0 9 HD3 PRO 409 3.599 7 0 9 H GLY 410 8.920 14 0 10 HA2 GLY 410 3.819 5 0 3 HA3 GLY 410 4.280 4 0 3 H SER 411 7.454 14 0 14 HA SER 411 5.020 5 0 7 HB2 SER 411 4.309 7 0 10 HB3 SER 411 3.993 8 0 10 HA PRO 412 3.979 16 2 9 HB2 PRO 412 2.097 15 2 20 HB3 PRO 412 1.908 9 2 20 HG2 PRO 412 2.536 15 2 16 HG3 PRO 412 1.822 13 1 16 HD2 PRO 412 4.133 11 0 14 HD3 PRO 412 3.806 12 0 14 H GLU 413 8.930 18 1 17 HA GLU 413 3.798 27 2 13 HB2 GLU 413 2.016 15 0 8 HB3 GLU 413 1.918 15 0 8 HG2 GLU 413 2.465 12 2 11 HG3 GLU 413 2.224 10 1 11 H GLU 414 7.829 10 0 11 HA GLU 414 4.087 16 0 9 QB GLU 414 2.113 10 0 13 HG2 GLU 414 2.390 8 0 9 HG3 GLU 414 2.270 11 0 9 H ALA 415 7.947 16 0 9 HA ALA 415 3.936 19 0 11 QB ALA 415 1.405 26 2 16 H ALA 416 8.507 23 2 10 HA ALA 416 3.924 21 4 15 H ALA 417 7.760 17 0 8 HA ALA 417 4.241 12 0 9 QB ALA 417 1.522 11 0 9 H LEU 418 7.833 12 0 11 HA LEU 418 4.192 7 0 8 HB2 LEU 418 2.120 6 0 16 HB3 LEU 418 1.466 6 0 16 HG LEU 418 1.934 9 0 11 QD1 LEU 418 0.930 15 0 27 QD2 LEU 418 0.913 13 0 27 H VAL 419 7.903 17 0 13 HA VAL 419 3.487 11 0 12 HB VAL 419 2.270 7 0 10 QG1 VAL 419 1.094 17 0 30 QG2 VAL 419 0.982 21 1 30 H ASP 420 8.391 11 0 11 HA ASP 420 4.562 2 0 11 HB2 ASP 420 2.804 8 0 13 HB3 ASP 420 2.719 9 0 13 H GLY 421 7.966 13 0 7 QA GLY 421 3.976 11 0 2 H LEU 422 7.645 13 0 10 HA LEU 422 4.310 6 0 7 HB2 LEU 422 1.848 8 0 6 HB3 LEU 422 1.569 6 0 6 HG LEU 422 1.934 10 0 8 QD1 LEU 422 0.867 10 0 23 QD2 LEU 422 0.866 14 0 23 H ARG 423 7.804 12 0 11 HA ARG 423 4.326 6 0 8 QB ARG 423 1.973 5 0 5 HG2 ARG 423 1.822 12 0 7 HG3 ARG 423 1.753 12 0 7 QD ARG 423 3.322 11 0 7 H ARG 424 8.002 5 0 7 HA ARG 424 4.366 4 0 5 HB2 ARG 424 1.897 6 0 5 HB3 ARG 424 1.799 1 0 5 QG ARG 424 1.680 3 0 6 QD ARG 424 3.221 3 0 3 H GLU 425 8.249 6 0 6 HA GLU 425 4.588 2 0 6 HB2 GLU 425 2.058 8 0 4 HB3 GLU 425 1.935 11 0 4 QG GLU 425 2.304 5 0 5 HA PRO 426 4.437 4 0 4 HB2 PRO 426 2.312 3 0 6 HB3 PRO 426 1.981 5 0 6 QG PRO 426 2.067 1 0 6 HD2 PRO 426 3.822 4 0 6 HD3 PRO 426 3.732 0 0 6 H GLY 427 8.491 1 0 5 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 2 QA GLY 428 3.838 0 0 1 Peaks: selected : 5367 with assignment : 4921 without assignment : 446 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 4329 with unique assignment : 3177 with short-range assignment |i-j|<=1: 2904 with medium-range assignment 1<|i-j|<5 : 698 with long-range assignment |i-j|>=5: 727 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 497 with compatible reference assignment : 646 with incompatible reference assignment : 1 with additional reference assignment : 1 with additional assignment : 3682